#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:47:57 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281344 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/83/1568380.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1568380
loop_
_publ_author_name
'Li, Danyang'
'Liu, Xin'
'Yang, Linlin'
'Li, Hechuan'
'Guo, Guoxu'
'Li, Xuezhao'
'He, Cheng'
_publ_section_title
;
 Highly efficient Förster resonance energy transfer between an
 emissive tetraphenylethylene-based metal-organic cage and the
 encapsulated dye guest.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2237
_journal_page_last               2244
_journal_paper_doi               10.1039/d2sc06022a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C453.5 H351.5 B7.5 Br F30 N77.5 O62 Zn8'
_chemical_formula_weight         9132.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-08 deposited with the CCDC.	2023-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                88.598(2)
_cell_angle_beta                 88.3570(10)
_cell_angle_gamma                83.075(2)
_cell_formula_units_Z            2
_cell_length_a                   27.2167(15)
_cell_length_b                   33.1187(19)
_cell_length_c                   38.817(2)
_cell_measurement_reflns_used    9725
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.16
_cell_volume                     34712(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1005
_diffrn_reflns_av_unetI/netI     0.1416
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            499475
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.888
_exptl_absorpt_coefficient_mu    0.389
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.874
_exptl_crystal_description       block
_exptl_crystal_F_000             9387
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     6119
_refine_ls_number_reflns         122093
_refine_ls_number_restraints     16848
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.2409
_refine_ls_R_factor_gt           0.1497
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2900P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3963
_refine_ls_wR_factor_ref         0.4502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                46437
_reflns_number_total             122093
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06022a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1568379--1568380.cif.'
_cod_original_formula_sum        'C453.50 H351.50 B7.50 Br F30 N77.50 O62 Zn8'
_cod_database_code               1568380
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.926
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.19351(2) 0.68076(2) -0.74297(2) 0.04099(13) Uani 1 1 d . . . . .
Zn2 Zn 0.84222(2) 0.54632(2) -0.75913(2) 0.06086(16) Uani 1 1 d . . . . .
Zn3 Zn 0.79046(2) 0.20940(2) -0.46808(2) 0.06260(16) Uani 1 1 d . . . . .
Zn4 Zn 0.72497(2) -0.15611(2) -0.78822(2) 0.07476(19) Uani 1 1 d . . . . .
Zn5 Zn 0.71209(3) 0.19381(2) -1.06552(2) 0.0768(2) Uani 1 1 d . . . . .
Zn6 Zn 0.21534(2) 0.28683(2) -0.41896(2) 0.07681(19) Uani 1 1 d . . . . .
Zn7 Zn 0.08437(2) -0.02591(2) -0.69021(2) 0.0782(2) Uani 1 1 d . . . . .
Zn8 Zn 0.13070(3) 0.34278(2) -1.02456(2) 0.1196(2) Uani 1 1 d . . . . .
N101 N 0.80355(15) -0.16619(14) -0.78395(11) 0.0751(12) Uani 1 1 d . U . . .
N102 N 0.73704(14) -0.12091(12) -0.74441(10) 0.0627(10) Uani 1 1 d . U . . .
N103 N 0.67237(18) -0.05308(15) -0.68168(13) 0.0931(13) Uani 1 1 d . U . . .
H10J H 0.676473 -0.044432 -0.660270 0.112 Uiso 0.3333 1 d R U P A 2
H10G H 0.643705 -0.048602 -0.692950 0.112 Uiso 0.6667 1 d R U P B 1
C101 C 0.8328(2) -0.18929(18) -0.80492(16) 0.0861(16) Uani 1 1 d . U . . .
H10A H 0.819381 -0.204076 -0.822308 0.103 Uiso 1 1 calc R U . . .
C102 C 0.8844(2) -0.1917(2) -0.80116(16) 0.0951(18) Uani 1 1 d . U . . .
H10B H 0.905527 -0.207662 -0.816855 0.114 Uiso 1 1 calc R U . . .
C103 C 0.9051(2) -0.1723(2) -0.77603(16) 0.0940(18) Uani 1 1 d . U . . .
H10C H 0.939978 -0.174579 -0.773604 0.113 Uiso 1 1 calc R U . . .
C104 C 0.87187(19) -0.14789(17) -0.75321(14) 0.0744(14) Uani 1 1 d . U . . .
H10D H 0.884265 -0.133893 -0.734879 0.089 Uiso 1 1 calc R U . . .
C105 C 0.82122(17) -0.14519(15) -0.75847(13) 0.0637(13) Uani 1 1 d . U . . .
C106 C 0.78559(17) -0.12074(14) -0.73631(12) 0.0591(12) Uani 1 1 d . U . . .
C107 C 0.79551(19) -0.09854(16) -0.70964(14) 0.0728(14) Uani 1 1 d . U . . .
H10E H 0.829240 -0.098075 -0.704184 0.087 Uiso 1 1 calc R U . . .
C108 C 0.7608(2) -0.07676(17) -0.68998(15) 0.0808(14) Uani 1 1 d . U . . .
H10F H 0.769141 -0.062190 -0.670639 0.097 Uiso 1 1 calc R U . . .
C109 C 0.71173(19) -0.07684(17) -0.69968(14) 0.0749(14) Uani 1 1 d . U . . .
C110 C 0.70309(19) -0.09914(15) -0.72649(13) 0.0699(13) Uani 1 1 d . U . . .
H11A H 0.669675 -0.099104 -0.732934 0.084 Uiso 1 1 calc R U . . .
C111 C 0.6692(4) -0.0352(3) -0.6507(3) 0.0962(18) Uani 0.6667 1 d . U P C 1
C112 C 0.6214(3) -0.0122(3) -0.64026(19) 0.0890(18) Uani 0.6667 1 d D U P C 1
C113 C 0.6087(3) -0.0099(3) -0.6054(2) 0.109(2) Uani 0.6667 1 d D U P C 1
H11B H 0.630414 -0.021936 -0.588314 0.130 Uiso 0.6667 1 calc R U P D 1
C114 C 0.5626(3) 0.0109(3) -0.5966(2) 0.102(2) Uani 0.6667 1 d D U P C 1
H11C H 0.554473 0.015202 -0.572912 0.123 Uiso 0.6667 1 calc R U P E 1
C115 C 0.5284(3) 0.0255(3) -0.6208(2) 0.102(2) Uani 0.6667 1 d D U P C 1
C116 C 0.5434(3) 0.0215(3) -0.6542(2) 0.109(2) Uani 0.6667 1 d D U P C 1
H11D H 0.522614 0.035689 -0.670864 0.131 Uiso 0.6667 1 calc R U P F 1
O101 O 0.7086(2) -0.0333(2) -0.63099(18) 0.121(2) Uani 0.6667 1 d . U P C 1
C11A C 0.6222(6) -0.0433(5) -0.6984(4) 0.097(2) Uiso 0.3333 1 d D U P C 2
O01A O 0.5947(7) -0.0696(6) -0.7096(6) 0.089(2) Uiso 0.1667 1 d D U P C 2
O1AA O 0.6129(7) -0.0410(7) -0.7330(4) 0.078(3) Uiso 0.1667 1 d D U P C 2
C12A C 0.5979(4) -0.0129(3) -0.63302(18) 0.099(2) Uiso 0.3333 1 d D U P C 2
H12A H 0.620741 -0.033087 -0.622439 0.119 Uiso 0.3333 1 calc R U P G 2
C13A C 0.5620(3) 0.0168(3) -0.6194(3) 0.105(3) Uiso 0.3333 1 d D U P C 2
H13A H 0.564998 0.017834 -0.595078 0.126 Uiso 0.3333 1 calc R U P H 2
C14A C 0.5232(4) 0.0453(3) -0.63031(19) 0.102(3) Uiso 0.3333 1 d D U P C 2
C15A C 0.5214(4) 0.0355(3) -0.66511(16) 0.068(4) Uiso 0.3333 1 d D . P C 2
H15A H 0.491072 0.047016 -0.674835 0.081 Uiso 0.3333 1 calc R U P I 2
C16A C 0.5518(3) 0.0133(4) -0.68963(19) 0.119(7) Uiso 0.3333 1 d D . P C 2
H16A H 0.548380 0.010210 -0.713678 0.143 Uiso 0.3333 1 calc R U P J 2
C117 C 0.5887(2) -0.0027(2) -0.66714(14) 0.152(4) Uani 1 1 d D . . . .
H11G H 0.596112 -0.009997 -0.690672 0.183 Uiso 0.6667 1 d R U P K 1
N104 N 0.76983(16) 0.24885(13) -0.42513(10) 0.0705(13) Uani 1 1 d . . . . .
N105 N 0.71151(14) 0.21420(11) -0.46490(10) 0.0596(11) Uani 1 1 d . . . . .
N106 N 0.60249(18) 0.17894(15) -0.50324(12) 0.0953(16) Uani 1 1 d . . . . .
H10K H 0.573911 0.172591 -0.493549 0.114 Uiso 0.5 1 d R U P L 2
H10H H 0.569621 0.184221 -0.499309 0.114 Uiso 0.5 1 d R U P M 1
C118 C 0.8040(2) 0.26546(16) -0.40661(13) 0.0806(18) Uani 1 1 d . . . . .
H11E H 0.838243 0.259057 -0.412203 0.097 Uiso 1 1 calc R U . . .
C119 C 0.7899(2) 0.29087(19) -0.38043(17) 0.102(2) Uani 1 1 d . . . . .
H11F H 0.813855 0.301937 -0.367346 0.122 Uiso 1 1 calc R U . . .
C120 C 0.7415(3) 0.30008(19) -0.37335(16) 0.108(2) Uani 1 1 d . . . . .
H12B H 0.731276 0.318947 -0.355754 0.130 Uiso 1 1 calc R U . . .
C121 C 0.7046(2) 0.28222(19) -0.39163(15) 0.094(2) Uani 1 1 d . . . . .
H12C H 0.670177 0.286988 -0.385985 0.113 Uiso 1 1 calc R U . . .
C122 C 0.7237(2) 0.25750(15) -0.41815(13) 0.0688(16) Uani 1 1 d . . . . .
C123 C 0.6876(2) 0.23859(16) -0.43959(13) 0.0743(16) Uani 1 1 d . . . . .
C124 C 0.6382(2) 0.2427(2) -0.43580(17) 0.101(2) Uani 1 1 d . . . . .
H12D H 0.623058 0.259676 -0.418126 0.121 Uiso 1 1 calc R U . . .
C125 C 0.6101(2) 0.2245(2) -0.45539(18) 0.111(2) Uani 1 1 d . . . . .
H12E H 0.575216 0.227376 -0.451735 0.133 Uiso 1 1 calc R U . . .
C126 C 0.6331(2) 0.19999(17) -0.48251(15) 0.0804(17) Uani 1 1 d . . . . .
C127 C 0.68258(19) 0.19585(16) -0.48533(13) 0.0726(16) Uani 1 1 d . . . . .
H12F H 0.698084 0.178880 -0.502868 0.087 Uiso 1 1 calc R U . . .
O102 O 0.6669(4) 0.1450(4) -0.5405(3) 0.157(4) Uiso 0.5 1 d . . P C 1
C128 C 0.6196(5) 0.1496(5) -0.5303(4) 0.115(5) Uiso 0.5 1 d . . P C 1
C129 C 0.5818(4) 0.1312(4) -0.5434(2) 0.090(4) Uiso 0.5 1 d D . P C 1
C130 C 0.5389(4) 0.1277(4) -0.5258(3) 0.114(5) Uiso 0.5 1 d D . P C 1
H13B H 0.532509 0.141669 -0.504728 0.137 Uiso 0.5 1 calc R U P N 1
C131 C 0.5025(4) 0.1035(3) -0.5380(2) 0.085(3) Uiso 0.5 1 d D . P C 1
H13C H 0.477432 0.094305 -0.523382 0.102 Uiso 0.5 1 calc R U P O 1
C132 C 0.5071(3) 0.0949(3) -0.5725(2) 0.061(3) Uiso 0.5 1 d D . P C 1
C133 C 0.5414(4) 0.1085(3) -0.5947(3) 0.095(4) Uiso 0.5 1 d D . P C 1
H13D H 0.539677 0.106410 -0.619024 0.114 Uiso 0.5 1 calc R U P P 1
C134 C 0.5799(4) 0.1260(5) -0.5788(3) 0.144(6) Uiso 0.5 1 d D . P C 1
H13E H 0.605738 0.134588 -0.593076 0.173 Uiso 0.5 1 calc R U P Q 1
O02A O 0.6551(3) 0.1664(3) -0.5494(2) 0.099(3) Uiso 0.5 1 d . . P C 2
C28A C 0.6124(4) 0.1697(4) -0.5350(3) 0.076(3) Uiso 0.5 1 d . . P C 2
C29A C 0.5724(3) 0.1463(2) -0.55220(15) 0.059(3) Uiso 0.5 1 d D . P C 2
C30A C 0.5435(3) 0.1209(2) -0.5352(2) 0.131(6) Uiso 0.5 1 d D . P C 2
H30A H 0.543202 0.119383 -0.510730 0.157 Uiso 0.5 1 calc R U P R 2
C31A C 0.5144(4) 0.0970(3) -0.55338(17) 0.147(6) Uiso 0.5 1 d D . P C 2
H31A H 0.493007 0.080187 -0.541778 0.176 Uiso 0.5 1 calc R U P S 2
C32A C 0.5183(3) 0.0990(3) -0.58936(16) 0.104(4) Uiso 0.5 1 d D . P C 2
C33A C 0.5520(3) 0.1202(3) -0.60779(19) 0.097(4) Uiso 0.5 1 d D . P C 2
H33A H 0.554748 0.120291 -0.632246 0.116 Uiso 0.5 1 calc R U P T 2
C34A C 0.5813(4) 0.1413(3) -0.58757(17) 0.153(7) Uiso 0.5 1 d D . P C 2
H34A H 0.608416 0.152789 -0.598241 0.183 Uiso 0.5 1 calc R U P U 2
N107 N 0.13866(16) 0.27909(16) -0.41154(12) 0.0932(14) Uani 1 1 d . U . . .
N108 N 0.20467(16) 0.23857(14) -0.45381(11) 0.0761(11) Uani 1 1 d . U . . .
N109 N 0.27192(19) 0.16813(16) -0.51327(14) 0.1012(13) Uani 1 1 d . U . . .
H10L H 0.265719 0.143370 -0.519746 0.121 Uiso 0.3333 1 d R U P V 2
H10I H 0.293030 0.184370 -0.522835 0.121 Uiso 0.6667 1 d R U P W 1
C135 C 0.1076(2) 0.3013(2) -0.39008(16) 0.1022(17) Uani 1 1 d . U . . .
H13F H 0.119792 0.321285 -0.376536 0.123 Uiso 1 1 calc R U . . .
C136 C 0.0587(3) 0.2958(2) -0.3873(2) 0.129(2) Uani 1 1 d . U . . .
H13G H 0.036304 0.313864 -0.374131 0.155 Uiso 1 1 calc R U . . .
C137 C 0.0419(3) 0.2637(2) -0.40383(18) 0.1133(19) Uani 1 1 d . U . . .
H13H H 0.008068 0.259221 -0.402042 0.136 Uiso 1 1 calc R U . . .
C138 C 0.0766(2) 0.2379(2) -0.42349(18) 0.1116(18) Uani 1 1 d . U . . .
H13I H 0.067080 0.213965 -0.433101 0.134 Uiso 1 1 calc R U . . .
C139 C 0.1246(2) 0.2474(2) -0.42872(16) 0.0955(16) Uani 1 1 d . U . . .
C140 C 0.1609(2) 0.22484(18) -0.44978(15) 0.0859(14) Uani 1 1 d . U . . .
C141 C 0.1544(2) 0.1915(2) -0.46707(17) 0.1022(16) Uani 1 1 d . U . . .
H14A H 0.123275 0.181528 -0.463966 0.123 Uiso 1 1 calc R U . . .
C142 C 0.1874(2) 0.1708(2) -0.48828(17) 0.1032(15) Uani 1 1 d . U . . .
H14B H 0.179977 0.147635 -0.500166 0.124 Uiso 1 1 calc R U . . .
C143 C 0.2342(2) 0.1857(2) -0.49193(16) 0.0941(15) Uani 1 1 d . U . . .
C144 C 0.2402(2) 0.22042(18) -0.47502(15) 0.0836(14) Uani 1 1 d . U . . .
H14C H 0.270268 0.232074 -0.478323 0.100 Uiso 1 1 calc R U . . .
C146 C 0.3308(3) 0.1144(2) -0.54245(19) 0.1166(16) Uani 1 1 d . U . . .
H14F H 0.302903 0.111126 -0.527433 0.140 Uiso 0.3333 1 d R U P X 2
C151 C 0.3494(3) 0.1466(2) -0.55440(19) 0.1147(16) Uani 1 1 d . U . . .
H15I H 0.336920 0.174568 -0.550858 0.138 Uiso 0.6667 1 d R U P Y 1
C145 C 0.2818(5) 0.1282(4) -0.5209(4) 0.1050(19) Uiso 0.5 1 d . U P Z 1
O103 O 0.2407(6) 0.1031(6) -0.5267(5) 0.106(2) Uiso 0.25 1 d . U P Z 1
O03' O 0.2580(6) 0.0991(5) -0.5029(5) 0.105(2) Uiso 0.25 1 d . U P Z 1
C147 C 0.3434(4) 0.0746(3) -0.5389(3) 0.114(2) Uani 0.6667 1 d . U P C 1
H14D H 0.326029 0.056223 -0.525467 0.137 Uiso 0.6667 1 calc R U P A 1
C148 C 0.3873(4) 0.0644(3) -0.5588(3) 0.111(2) Uani 0.6667 1 d . U P C 1
H14E H 0.400344 0.036477 -0.559161 0.133 Uiso 0.6667 1 calc R U P B 1
C149 C 0.4119(4) 0.0897(3) -0.5770(3) 0.102(2) Uani 0.6667 1 d . U P C 1
C150 C 0.3993(4) 0.1290(3) -0.5787(3) 0.110(2) Uani 0.6667 1 d . U P C 1
H15B H 0.417026 0.146504 -0.592811 0.132 Uiso 0.6667 1 calc R U P C 1
C45A C 0.3195(5) 0.1771(4) -0.5270(4) 0.109(2) Uiso 0.5 1 d . U P Z 2
O03A O 0.3226(6) 0.2281(5) -0.5273(4) 0.101(2) Uiso 0.25 1 d . U P Z 2
O3AA O 0.3396(6) 0.2171(6) -0.5123(5) 0.104(2) Uiso 0.25 1 d . U P Z 2
C47A C 0.3711(8) 0.0817(7) -0.5630(6) 0.109(3) Uiso 0.3333 1 d . U P C 2
H47A H 0.369046 0.053407 -0.559989 0.131 Uiso 0.3333 1 calc R U P D 2
C48A C 0.4118(8) 0.0958(7) -0.5870(6) 0.105(3) Uiso 0.3333 1 d . U P C 2
C49A C 0.4085(8) 0.1387(7) -0.5964(6) 0.109(3) Uiso 0.3333 1 d . U P C 2
H49A H 0.428698 0.148679 -0.614298 0.130 Uiso 0.3333 1 calc R U P E 2
C50A C 0.3709(7) 0.1664(7) -0.5761(5) 0.109(3) Uiso 0.3333 1 d . U P C 2
H50A H 0.364609 0.195073 -0.579551 0.130 Uiso 0.3333 1 calc R U P F 2
C10H C 0.4429(5) 0.0689(4) -0.6097(3) 0.095(4) Uiso 0.5 1 d . . P C 2
C11H C 0.4940(6) 0.0691(5) -0.6100(4) 0.122(5) Uiso 0.5 1 d . . P C 2
C10G C 0.4736(4) 0.0459(4) -0.6088(3) 0.076(3) Uiso 0.5 1 d . . P C 1
C11G C 0.4661(3) 0.0733(3) -0.5886(3) 0.060(3) Uiso 0.5 1 d . . P C 1
O104 O 0.35083(17) -0.08101(16) -0.67874(16) 0.148(2) Uani 1 1 d . . . . .
N110 N 0.08162(16) -0.08058(13) -0.71709(12) 0.0823(14) Uani 1 1 d . . . . .
N111 N 0.16011(14) -0.05161(12) -0.69472(10) 0.0642(12) Uani 1 1 d . . . . .
N112 N 0.28530(15) -0.03453(14) -0.67268(11) 0.0730(13) Uani 1 1 d . . . . .
H11H H 0.275910 -0.010000 -0.664885 0.088 Uiso 1 1 calc R U . . .
C152 C 0.0399(2) -0.0953(2) -0.72808(19) 0.112(2) Uani 1 1 d . . . . .
H15C H 0.008368 -0.081084 -0.722588 0.134 Uiso 1 1 calc R U . . .
C153 C 0.0427(3) -0.1308(2) -0.7471(2) 0.121(3) Uani 1 1 d . . . . .
H15D H 0.012890 -0.139410 -0.754724 0.145 Uiso 1 1 calc R U . . .
C154 C 0.0838(2) -0.1521(2) -0.75479(18) 0.106(2) Uani 1 1 d . . . . .
H15E H 0.084875 -0.176036 -0.767937 0.127 Uiso 1 1 calc R U . . .
C155 C 0.1277(2) -0.13864(17) -0.74290(14) 0.0811(18) Uani 1 1 d . . . . .
H15F H 0.158973 -0.153809 -0.747591 0.097 Uiso 1 1 calc R U . . .
C156 C 0.12468(17) -0.10419(15) -0.72489(13) 0.0636(14) Uani 1 1 d . . . . .
C157 C 0.16747(18) -0.08749(15) -0.71135(13) 0.0640(15) Uani 1 1 d . . . . .
C158 C 0.21625(18) -0.10696(15) -0.71518(13) 0.0678(15) Uani 1 1 d . . . . .
H15G H 0.221606 -0.132183 -0.726661 0.081 Uiso 1 1 calc R U . . .
C159 C 0.2553(2) -0.09117(15) -0.70321(12) 0.0654(15) Uani 1 1 d . . . . .
H15H H 0.287854 -0.104840 -0.705956 0.078 Uiso 1 1 calc R U . . .
C160 C 0.24665(17) -0.05412(15) -0.68662(12) 0.0608(14) Uani 1 1 d . . . . .
C161 C 0.19959(18) -0.03475(15) -0.68324(12) 0.0610(14) Uani 1 1 d . . . . .
H16B H 0.194332 -0.008976 -0.672648 0.073 Uiso 1 1 calc R U . . .
C162 C 0.3313(3) -0.04680(19) -0.66967(17) 0.097(2) Uani 1 1 d . . . . .
C163 C 0.3641(2) -0.01919(19) -0.65374(15) 0.0866(19) Uani 1 1 d . . . . .
C164 C 0.4048(3) -0.0365(3) -0.6370(2) 0.150(3) Uani 1 1 d . . . . .
H16C H 0.412122 -0.065297 -0.636842 0.180 Uiso 1 1 calc R U . . .
C165 C 0.4358(3) -0.0140(3) -0.6203(2) 0.151(3) Uani 1 1 d . . . . .
H16D H 0.460526 -0.026449 -0.605295 0.181 Uiso 1 1 calc R U . . .
C166 C 0.4290(3) 0.0296(2) -0.62660(19) 0.132(3) Uani 1 1 d . . . . .
C167 C 0.3895(3) 0.0463(2) -0.64389(17) 0.119(2) Uani 1 1 d . . . . .
H16E H 0.384726 0.075038 -0.646990 0.143 Uiso 1 1 calc R U . . .
C168 C 0.3530(3) 0.0223(2) -0.65838(16) 0.110(2) Uani 1 1 d . . . . .
H16F H 0.324401 0.034344 -0.669893 0.132 Uiso 1 1 calc R U . . .
N201 N 0.80065(14) 0.15450(12) -0.43776(9) 0.0583(11) Uani 1 1 d . . . . .
N202 N 0.79652(14) 0.16232(11) -0.50556(9) 0.0552(11) Uani 1 1 d . . . . .
N203 N 0.7997(2) 0.14666(15) -0.59859(11) 0.0979(18) Uani 1 1 d . . . . .
H20G H 0.783202 0.170355 -0.604085 0.117 Uiso 1 1 calc R U . . .
C201 C 0.80184(19) 0.15179(17) -0.40288(12) 0.0719(16) Uani 1 1 d . . . . .
H20A H 0.799874 0.176040 -0.390079 0.086 Uiso 1 1 calc R U . . .
C202 C 0.8059(2) 0.11373(16) -0.38500(13) 0.0743(17) Uani 1 1 d . . . . .
H20B H 0.807809 0.112488 -0.360591 0.089 Uiso 1 1 calc R U . . .
C203 C 0.8071(2) 0.08028(17) -0.40254(13) 0.0800(18) Uani 1 1 d . . . . .
H20C H 0.807002 0.054875 -0.390660 0.096 Uiso 1 1 calc R U . . .
C204 C 0.8086(2) 0.08167(17) -0.43817(14) 0.0880(19) Uani 1 1 d . . . . .
H20D H 0.812157 0.057288 -0.450867 0.106 Uiso 1 1 calc R U . . .
C205 C 0.80487(19) 0.11853(17) -0.45474(12) 0.0685(16) Uani 1 1 d . . . . .
C206 C 0.8060(2) 0.12516(17) -0.49403(13) 0.0757(17) Uani 1 1 d . . . . .
C207 C 0.8133(3) 0.0914(2) -0.51482(15) 0.113(3) Uani 1 1 d . . . . .
H20E H 0.820439 0.064965 -0.504729 0.135 Uiso 1 1 calc R U . . .
C208 C 0.8102(3) 0.0960(2) -0.55001(16) 0.124(3) Uani 1 1 d . . . . .
H20F H 0.813012 0.073464 -0.564886 0.149 Uiso 1 1 calc R U . . .
C209 C 0.8024(3) 0.1368(2) -0.56259(14) 0.100(2) Uani 1 1 d . . . . .
C210 C 0.7949(2) 0.16883(17) -0.53993(12) 0.0768(17) Uani 1 1 d . . . . .
H21A H 0.788474 0.195876 -0.548814 0.092 Uiso 1 1 calc R U . . .
O201 O 0.8376(3) 0.0884(2) -0.61951(14) 0.145(3) Uani 0.75 1 d . . P . .
O01B O 0.8150(11) 0.0730(10) -0.6336(8) 0.197(12) Uiso 0.25 1 d . . P . .
C211 C 0.8192(3) 0.1241(3) -0.6250(2) 0.139(3) Uani 1 1 d . . . . .
C212 C 0.8419(3) 0.1275(3) -0.6845(3) 0.158(4) Uani 1 1 d . . . . .
H21B H 0.869900 0.108826 -0.678766 0.190 Uiso 1 1 calc R U . . .
C213 C 0.8351(3) 0.1389(3) -0.71705(18) 0.154(4) Uani 1 1 d . . . . .
H21C H 0.857299 0.126156 -0.733957 0.184 Uiso 1 1 calc R U . . .
C214 C 0.7997(3) 0.1665(2) -0.72767(15) 0.111(2) Uani 1 1 d . . . . .
C215 C 0.7620(3) 0.1852(3) -0.70283(18) 0.136(3) Uani 1 1 d . . . . .
H21D H 0.735298 0.205083 -0.708728 0.163 Uiso 1 1 calc R U . . .
C216 C 0.7714(3) 0.1691(2) -0.66812(18) 0.118(3) Uani 1 1 d . . . . .
H21E H 0.748821 0.178185 -0.650032 0.141 Uiso 1 1 calc R U . . .
C217 C 0.8112(2) 0.14151(19) -0.66036(14) 0.089(2) Uani 1 1 d . . . . .
N204 N 0.87086(16) 0.56966(13) -0.71397(10) 0.0739(11) Uani 1 1 d . U . . .
N205 N 0.84422(15) 0.49511(12) -0.72281(10) 0.0651(10) Uani 1 1 d . U . . .
N206 N 0.82882(17) 0.38810(13) -0.71780(11) 0.0798(11) Uani 1 1 d . U . . .
H20H H 0.810056 0.388034 -0.735881 0.096 Uiso 1 1 calc R U . . .
C218 C 0.8845(2) 0.60692(17) -0.71121(14) 0.0851(15) Uani 1 1 d . U . . .
H21F H 0.878457 0.626068 -0.729672 0.102 Uiso 1 1 calc R U . . .
C219 C 0.9071(2) 0.61817(19) -0.68220(15) 0.0942(16) Uani 1 1 d . U . . .
H21G H 0.914646 0.645356 -0.680869 0.113 Uiso 1 1 calc R U . . .
C220 C 0.9193(3) 0.59151(19) -0.65502(17) 0.1044(16) Uani 1 1 d . U . . .
H22A H 0.938400 0.598268 -0.636344 0.125 Uiso 1 1 calc R U . . .
C221 C 0.9006(2) 0.55192(18) -0.65716(15) 0.0900(15) Uani 1 1 d . U . . .
H22B H 0.902616 0.533315 -0.638094 0.108 Uiso 1 1 calc R U . . .
C222 C 0.8799(2) 0.54238(17) -0.68753(14) 0.0834(14) Uani 1 1 d . U . . .
C223 C 0.8651(2) 0.50097(17) -0.69208(13) 0.0787(13) Uani 1 1 d . U . . .
C224 C 0.8717(2) 0.47111(19) -0.66940(16) 0.0979(15) Uani 1 1 d . U . . .
H22C H 0.886099 0.475895 -0.648091 0.117 Uiso 1 1 calc R U . . .
O202 O 0.8696(3) 0.3460(2) -0.67723(18) 0.116(2) Uani 0.6667 1 d . U P G 1
O02B O 0.8430(5) 0.3488(5) -0.6661(4) 0.112(3) Uiso 0.3333 1 d . U P G 2
C225 C 0.8588(2) 0.43327(19) -0.67514(15) 0.0954(14) Uani 1 1 d . U . . .
H22D H 0.862582 0.412479 -0.657790 0.115 Uiso 1 1 calc R U . . .
C226 C 0.8399(2) 0.42598(17) -0.70699(14) 0.0786(13) Uani 1 1 d . U . . .
C227 C 0.8333(2) 0.45853(15) -0.72941(13) 0.0736(12) Uani 1 1 d . U . . .
H22E H 0.819913 0.454447 -0.751215 0.088 Uiso 1 1 calc R U . . .
C228 C 0.8443(3) 0.3520(2) -0.70305(17) 0.1048(16) Uani 1 1 d . U . . .
C229 C 0.8272(3) 0.3163(2) -0.72366(16) 0.1011(16) Uani 1 1 d . U . . .
C230 C 0.8555(3) 0.2809(2) -0.71918(18) 0.1183(18) Uani 1 1 d . U . . .
H23A H 0.882131 0.278898 -0.703725 0.142 Uiso 1 1 calc R U . . .
C231 C 0.8461(3) 0.2467(2) -0.73702(17) 0.1098(18) Uani 1 1 d . U . . .
H23B H 0.867937 0.222238 -0.734446 0.132 Uiso 1 1 calc R U . . .
C232 C 0.8085(2) 0.24716(17) -0.75716(14) 0.0850(16) Uani 1 1 d . U . . .
C233 C 0.7770(3) 0.2823(2) -0.76244(17) 0.1114(18) Uani 1 1 d . U . . .
H23C H 0.750270 0.283643 -0.777784 0.134 Uiso 1 1 calc R U . . .
C234 C 0.7879(3) 0.3197(2) -0.74181(16) 0.1009(16) Uani 1 1 d . U . . .
H23D H 0.766174 0.344393 -0.742543 0.121 Uiso 1 1 calc R U . . .
C20G C 0.7972(3) 0.2135(2) -0.77970(15) 0.109(2) Uani 1 1 d D . . . .
C21G C 0.7924(3) 0.1794(2) -0.76692(17) 0.112(3) Uani 1 1 d . . . . .
N207 N 0.72563(15) 0.24340(13) -1.10085(9) 0.0651(11) Uani 1 1 d . U . . .
C235 C 0.71353(19) 0.24650(17) -1.13410(12) 0.0724(15) Uani 1 1 d . U . . .
H23E H 0.704206 0.223178 -1.144800 0.087 Uiso 1 1 calc R U . . .
C236 C 0.7139(2) 0.28104(17) -1.15314(13) 0.0772(16) Uani 1 1 d . U . . .
H23F H 0.704106 0.281919 -1.176464 0.093 Uiso 1 1 calc R U . . .
C237 C 0.7286(2) 0.31513(18) -1.13863(13) 0.0780(16) Uani 1 1 d . U . . .
H23G H 0.730472 0.339449 -1.151843 0.094 Uiso 1 1 calc R U . . .
C238 C 0.74095(19) 0.31259(16) -1.10311(13) 0.0700(14) Uani 1 1 d . U . . .
H23H H 0.749842 0.335609 -1.091722 0.084 Uiso 1 1 calc R U . . .
C239 C 0.73964(18) 0.27581(15) -1.08565(11) 0.0603(12) Uani 1 1 d . U . . .
N208 N 0.7422(2) 0.2349(2) -1.03308(15) 0.0602(15) Uani 0.6667 1 d . U P H 1
N209 N 0.7844(2) 0.2445(2) -0.94570(17) 0.0814(16) Uani 0.6667 1 d . U P I 1
H20I H 0.779624 0.219395 -0.939763 0.098 Uiso 0.6667 1 calc R U P J 1
C240 C 0.7544(3) 0.2698(2) -1.04923(19) 0.0584(16) Uani 0.6667 1 d . U P H 1
C241 C 0.7800(3) 0.2968(2) -1.03101(19) 0.0635(17) Uani 0.6667 1 d . U P H 1
H24A H 0.790095 0.320164 -1.042547 0.076 Uiso 0.6667 1 calc R U P K 1
C242 C 0.7907(3) 0.2897(2) -0.99678(19) 0.0650(17) Uani 0.6667 1 d . U P H 1
H24B H 0.810924 0.305774 -0.984795 0.078 Uiso 0.6667 1 calc R U P L 1
C244 C 0.7527(3) 0.2277(2) -0.99956(19) 0.0611(17) Uani 0.6667 1 d . U P H 1
H24C H 0.748212 0.202156 -0.989133 0.073 Uiso 0.6667 1 calc R U P M 1
O203 O 0.8125(5) 0.3052(4) -0.9265(3) 0.107(3) Uiso 0.3333 1 d . U P I 1
O23' O 0.8349(5) 0.2893(4) -0.9313(3) 0.106(3) Uiso 0.3333 1 d . U P I 1
O03B O 0.7313(8) 0.1788(7) -0.9338(6) 0.089(4) Uiso 0.1667 1 d . U P I 2
O3BB O 0.7146(8) 0.2102(7) -0.9331(5) 0.077(4) Uiso 0.1667 1 d . U P I 2
N09B N 0.7658(5) 0.2540(4) -0.9444(4) 0.079(2) Uiso 0.3333 1 d . U P I 2
H09A H 0.778849 0.272082 -0.932443 0.095 Uiso 0.3333 1 calc R U P N 2
N08B N 0.7321(5) 0.2413(4) -1.0318(3) 0.061(2) Uiso 0.3333 1 d . U P H 2
C40B C 0.7447(6) 0.2727(5) -1.0482(4) 0.063(2) Uiso 0.3333 1 d . U P H 2
C41B C 0.7581(5) 0.3031(5) -1.0290(4) 0.066(2) Uiso 0.3333 1 d . U P H 2
H41A H 0.758608 0.329296 -1.039401 0.079 Uiso 0.3333 1 calc R U P O 2
C42B C 0.7703(6) 0.2975(5) -0.9969(4) 0.068(2) Uiso 0.3333 1 d . U P H 2
H42A H 0.779473 0.319379 -0.984084 0.082 Uiso 0.3333 1 calc R U P P 2
C44B C 0.7365(6) 0.2365(5) -0.9999(4) 0.067(2) Uiso 0.3333 1 d . U P H 2
H44A H 0.716983 0.218455 -0.987986 0.080 Uiso 0.3333 1 calc R U P Q 2
C243 C 0.7696(2) 0.25695(18) -0.98062(13) 0.0793(14) Uani 1 1 d . U . . .
C246 C 0.79902(18) 0.2450(2) -0.88207(12) 0.1130(17) Uani 1 1 d D U . . .
H24F H 0.812930 0.261372 -0.899669 0.136 Uiso 0.3333 1 d R U P R 2
C245 C 0.8031(4) 0.2640(3) -0.9224(2) 0.105(2) Uani 0.6667 1 d D U P I 1
C247 C 0.8422(4) 0.2509(4) -0.8671(3) 0.128(2) Uani 0.6667 1 d . U P I 1
H24D H 0.869383 0.261587 -0.878420 0.153 Uiso 0.6667 1 calc R U P S 1
C248 C 0.8401(4) 0.2379(4) -0.8294(3) 0.123(3) Uani 0.6667 1 d . U P I 1
H24E H 0.865771 0.242931 -0.814586 0.147 Uiso 0.6667 1 calc R U P T 1
C249 C 0.7973(4) 0.2168(4) -0.8153(3) 0.118(2) Uani 0.6667 1 d . U P I 1
C250 C 0.7590(4) 0.2136(4) -0.8351(3) 0.126(2) Uani 0.6667 1 d . U P I 1
H25A H 0.730948 0.201359 -0.827059 0.152 Uiso 0.6667 1 calc R U P U 1
C251 C 0.7632(4) 0.2316(3) -0.8730(3) 0.114(2) Uani 0.6667 1 d . U P I 1
H25B H 0.736582 0.231545 -0.888326 0.137 Uiso 0.6667 1 calc R U P V 1
C45B C 0.7440(7) 0.2259(6) -0.9270(3) 0.104(3) Uiso 0.3333 1 d D U P I 2
C47B C 0.8178(2) 0.2331(5) -0.84906(16) 0.127(3) Uiso 0.3333 1 d D U P I 2
H47B H 0.852577 0.230354 -0.845898 0.153 Uiso 0.3333 1 calc R U P W 2
C48B C 0.7862(2) 0.2252(5) -0.82091(16) 0.119(3) Uiso 0.3333 1 d D U P I 2
C49B C 0.7359(2) 0.2252(5) -0.82810(16) 0.125(3) Uiso 0.3333 1 d D U P I 2
H49B H 0.711188 0.229246 -0.810316 0.150 Uiso 0.3333 1 calc R U P X 2
C50B C 0.7229(3) 0.2190(4) -0.86217(16) 0.119(3) Uiso 0.3333 1 d D U P I 2
H50B H 0.697737 0.202919 -0.867831 0.142 Uiso 0.3333 1 calc R U P Y 2
C51B C 0.7504(2) 0.2385(4) -0.88698(17) 0.115(3) Uiso 0.3333 1 d D U P I 2
N211 N 0.7251(2) -0.10293(18) -0.82261(16) 0.0733(14) Uani 0.6667 1 d D U P Z 1
N210 N 0.7135(2) -0.18095(19) -0.83387(16) 0.0805(15) Uani 0.6667 1 d D U P Z 1
C252 C 0.7067(3) -0.2200(2) -0.84068(19) 0.0799(17) Uani 0.6667 1 d D U P Z 1
H25C H 0.709152 -0.239954 -0.822635 0.096 Uiso 0.6667 1 calc R U P A 1
C253 C 0.6963(3) -0.2307(3) -0.87310(19) 0.0914(19) Uani 0.6667 1 d D U P Z 1
H25D H 0.686728 -0.257021 -0.876090 0.110 Uiso 0.6667 1 calc R U P B 1
C254 C 0.6988(3) -0.2052(2) -0.9024(2) 0.0875(17) Uani 0.6667 1 d D U P Z 1
H25E H 0.695782 -0.214395 -0.925128 0.105 Uiso 0.6667 1 calc R U P C 1
C255 C 0.7060(3) -0.1655(2) -0.8955(2) 0.0893(16) Uani 0.6667 1 d D U P Z 1
H25F H 0.706066 -0.146192 -0.914043 0.107 Uiso 0.6667 1 calc R U P D 1
C256 C 0.7132(3) -0.1532(2) -0.86200(18) 0.0784(15) Uani 0.6667 1 d D U P Z 1
C257 C 0.7243(3) -0.1118(2) -0.85657(19) 0.0843(16) Uani 0.6667 1 d D U P Z 1
C258 C 0.7269(3) -0.0818(2) -0.8807(2) 0.0882(16) Uani 0.6667 1 d D U P Z 1
H25G H 0.725415 -0.088111 -0.904391 0.106 Uiso 0.6667 1 calc R U P E 1
C259 C 0.7315(3) -0.0418(2) -0.8718(2) 0.0895(17) Uani 0.6667 1 d D U P Z 1
H25H H 0.728539 -0.020150 -0.888361 0.107 Uiso 0.6667 1 calc R U P F 1
O204 O 0.7720(3) 0.0352(3) -0.8755(2) 0.145(3) Uani 0.6667 1 d . U P G 1
N10B N 0.7308(5) -0.1805(3) -0.8417(3) 0.083(2) Uiso 0.3333 1 d D U P Z 2
N11B N 0.7341(5) -0.1044(3) -0.8252(3) 0.0859(19) Uiso 0.3333 1 d D U P Z 2
C52B C 0.7360(6) -0.2225(3) -0.8478(3) 0.086(2) Uiso 0.3333 1 d D U P Z 2
H52A H 0.731601 -0.240925 -0.829140 0.103 Uiso 0.3333 1 calc R U P H 2
C53B C 0.7473(6) -0.2374(4) -0.8800(3) 0.098(3) Uiso 0.3333 1 d D U P Z 2
H53A H 0.753995 -0.265945 -0.883056 0.118 Uiso 0.3333 1 calc R U P I 2
C54B C 0.7491(6) -0.2112(3) -0.9081(3) 0.092(2) Uiso 0.3333 1 d D U P Z 2
H54A H 0.744216 -0.220222 -0.930654 0.110 Uiso 0.3333 1 calc R U P J 2
C55B C 0.7582(6) -0.1710(3) -0.9027(3) 0.091(2) Uiso 0.3333 1 d D U P Z 2
H55A H 0.770385 -0.154690 -0.920685 0.109 Uiso 0.3333 1 calc R U P K 2
C56B C 0.7483(6) -0.1561(4) -0.8690(3) 0.087(2) Uiso 0.3333 1 d D U P Z 2
C57B C 0.7476(6) -0.1154(4) -0.8585(3) 0.090(2) Uiso 0.3333 1 d D U P Z 2
C59B C 0.7609(6) -0.0467(4) -0.8707(3) 0.096(2) Uiso 0.3333 1 d D U P Z 2
H59A H 0.778974 -0.029161 -0.884433 0.115 Uiso 0.3333 1 calc R U P L 2
C58B C 0.7527(6) -0.0855(3) -0.8815(3) 0.092(2) Uiso 0.3333 1 d D U P Z 2
H58A H 0.750776 -0.090488 -0.905440 0.110 Uiso 0.3333 1 calc R U P M 2
O04B O 0.8106(6) 0.0179(5) -0.8650(4) 0.144(4) Uiso 0.3333 1 d . U P G 2
N212 N 0.74816(18) 0.00369(14) -0.82626(13) 0.0945(13) Uani 1 1 d . U . . .
H21H H 0.739436 0.007832 -0.804512 0.113 Uiso 1 1 calc R U . . .
C260 C 0.7405(2) -0.03546(17) -0.83798(14) 0.0914(15) Uani 1 1 d D U . . .
C261 C 0.7335(2) -0.06503(15) -0.81382(14) 0.0821(14) Uani 1 1 d D U . . .
H26A H 0.734495 -0.058845 -0.790102 0.098 Uiso 1 1 calc R U . N 1
C262 C 0.7655(3) 0.0343(2) -0.84158(19) 0.1212(17) Uani 1 1 d . U . . .
C263 C 0.7721(3) 0.0717(2) -0.82119(19) 0.1169(18) Uani 1 1 d . U . . .
C264 C 0.8134(3) 0.0915(2) -0.8294(2) 0.141(2) Uani 1 1 d . U . . .
H26B H 0.837455 0.081351 -0.846230 0.170 Uiso 1 1 calc R U . . .
C265 C 0.8175(3) 0.1262(2) -0.8121(2) 0.131(2) Uani 1 1 d . U . . .
H26C H 0.844724 0.140822 -0.817805 0.158 Uiso 1 1 calc R U . . .
C266 C 0.7843(3) 0.14112(19) -0.78669(16) 0.0995(18) Uani 1 1 d . U . . .
C267 C 0.7465(3) 0.1196(2) -0.77817(19) 0.121(2) Uani 1 1 d . U . . .
H26D H 0.723572 0.128989 -0.760349 0.145 Uiso 1 1 calc R U . . .
C268 C 0.7402(3) 0.0835(2) -0.79521(19) 0.122(2) Uani 1 1 d . U . . .
H26E H 0.714276 0.067936 -0.788509 0.146 Uiso 1 1 calc R U . . .
N301 N 0.06205(18) 0.38076(17) -1.02147(13) 0.1133(15) Uani 1 1 d . U . . .
N302 N 0.14454(16) 0.38980(14) -0.99070(11) 0.0821(12) Uani 1 1 d . U . . .
N303 N 0.24352(15) 0.43004(14) -0.94560(11) 0.0806(13) Uani 1 1 d . U . . .
H30K H 0.265428 0.407520 -0.947429 0.097 Uiso 0.4 1 d R U P O 2
H30J H 0.248649 0.456171 -0.943302 0.097 Uiso 0.6 1 d R U P P 1
C301 C 0.0170(2) 0.3747(2) -1.03601(19) 0.127(2) Uani 1 1 d . U . . .
H30B H 0.015983 0.352188 -1.050520 0.153 Uiso 1 1 calc R U . . .
C302 C -0.0222(3) 0.3983(2) -1.0304(2) 0.135(2) Uani 1 1 d . U . . .
H30C H -0.050809 0.392371 -1.041845 0.162 Uiso 1 1 calc R U . . .
C303 C -0.0278(3) 0.4297(2) -1.01086(18) 0.123(2) Uani 1 1 d . U . . .
H30D H -0.058493 0.445805 -1.006350 0.148 Uiso 1 1 calc R U . . .
C304 C 0.0172(2) 0.4367(2) -0.99727(17) 0.117(2) Uani 1 1 d . U . . .
H30E H 0.017846 0.460229 -0.983805 0.140 Uiso 1 1 calc R U . . .
C305 C 0.0589(2) 0.4125(2) -1.00211(16) 0.1053(17) Uani 1 1 d . U . . .
C306 C 0.1073(2) 0.41802(19) -0.98744(14) 0.0872(16) Uani 1 1 d . U . . .
C307 C 0.1133(2) 0.4531(2) -0.96875(16) 0.0986(18) Uani 1 1 d . U . . .
H30F H 0.085806 0.473430 -0.965904 0.118 Uiso 1 1 calc R U . . .
C308 C 0.1566(2) 0.45872(19) -0.95488(16) 0.0888(17) Uani 1 1 d . U . . .
H30G H 0.160504 0.482886 -0.943099 0.107 Uiso 1 1 calc R U . . .
C309 C 0.1965(2) 0.42658(18) -0.95866(14) 0.0804(15) Uani 1 1 d . U . . .
C310 C 0.1890(2) 0.39364(17) -0.97743(13) 0.0772(15) Uani 1 1 d . U . . .
H31B H 0.215696 0.372865 -0.981234 0.093 Uiso 1 1 calc R U . . .
C312 C 0.33270(18) 0.41836(16) -0.91841(16) 0.1016(17) Uani 1 1 d D U . . .
H31H H 0.309772 0.398503 -0.918647 0.122 Uiso 0.4 1 d R U P Q 2
C313 C 0.3263(2) 0.45778(14) -0.92849(16) 0.0993(17) Uani 1 1 d D U . . .
H31J H 0.299736 0.474323 -0.939687 0.119 Uiso 0.6 1 d R U P R 1
C311 C 0.2773(4) 0.4072(4) -0.9364(3) 0.105(3) Uani 0.6 1 d D U P S 1
O301 O 0.2779(3) 0.3614(3) -0.9406(2) 0.126(3) Uani 0.5 1 d . U P S 1
C314 C 0.3792(4) 0.4716(4) -0.9126(3) 0.106(2) Uani 0.6 1 d . U P S 1
H31C H 0.385237 0.499203 -0.911854 0.127 Uiso 0.6 1 calc R U P T 1
C315 C 0.4115(3) 0.4414(3) -0.9013(3) 0.086(2) Uani 0.6 1 d . U P S 1
C316 C 0.3999(3) 0.4037(3) -0.8964(3) 0.084(2) Uani 0.6 1 d . U P S 1
H31D H 0.423857 0.384270 -0.886057 0.101 Uiso 0.6 1 calc R U P U 1
C317 C 0.3553(4) 0.3908(4) -0.9052(3) 0.100(2) Uani 0.6 1 d . U P S 1
H31E H 0.345416 0.364533 -0.901196 0.120 Uiso 0.6 1 calc R U P V 1
C11C C 0.2630(5) 0.4622(4) -0.9323(4) 0.100(3) Uiso 0.4 1 d D U P S 2
O01C O 0.2292(6) 0.4942(5) -0.9132(4) 0.108(4) Uiso 0.25 1 d D U P S 2
O1CC O 0.2483(6) 0.4928(5) -0.9498(4) 0.103(3) Uiso 0.25 1 d D U P S 2
C14C C 0.3476(3) 0.4926(2) -0.9347(3) 0.098(3) Uiso 0.4 1 d D U P S 2
H14G H 0.334271 0.518331 -0.943898 0.118 Uiso 0.4 1 calc R U P W 2
C15C C 0.3951(3) 0.4789(2) -0.9235(3) 0.093(3) Uiso 0.4 1 d D U P S 2
H15J H 0.416950 0.498821 -0.927790 0.112 Uiso 0.4 1 calc R U P X 2
C16C C 0.4195(3) 0.4438(2) -0.9077(3) 0.088(3) Uiso 0.4 1 d D U P S 2
C17C C 0.3828(2) 0.4177(3) -0.9083(3) 0.101(3) Uiso 0.4 1 d D U P S 2
H17A H 0.394830 0.391594 -0.899099 0.121 Uiso 0.4 1 calc R U P Y 2
N304 N 0.21758(13) 0.73152(10) -0.71675(9) 0.0494(10) Uani 1 1 d . . . . .
N305 N 0.27300(11) 0.67291(10) -0.75083(8) 0.0425(9) Uani 1 1 d . . . . .
N306 N 0.37046(13) 0.60929(13) -0.79665(11) 0.0708(13) Uani 1 1 d . . . . .
H30H H 0.351002 0.590703 -0.800845 0.085 Uiso 1 1 calc R U . . .
O302 O 0.44779(17) 0.62691(15) -0.80437(15) 0.1339(19) Uani 1 1 d . . . . .
C318 C 0.18741(18) 0.75949(14) -0.69957(11) 0.0559(13) Uani 1 1 d . . . . .
H31F H 0.152773 0.757969 -0.699509 0.067 Uiso 1 1 calc R U . . .
C319 C 0.20458(18) 0.79052(16) -0.68189(12) 0.0653(15) Uani 1 1 d . . . . .
H31G H 0.182717 0.810375 -0.670054 0.078 Uiso 1 1 calc R U . . .
C320 C 0.2560(2) 0.79104(16) -0.68242(13) 0.0787(17) Uani 1 1 d . . . . .
H32A H 0.269628 0.811515 -0.670351 0.094 Uiso 1 1 calc R U . . .
C321 C 0.28686(19) 0.76268(15) -0.69995(12) 0.0646(15) Uani 1 1 d . . . . .
H32B H 0.321718 0.763042 -0.700089 0.078 Uiso 1 1 calc R U . . .
C322 C 0.26609(16) 0.73331(13) -0.71755(11) 0.0511(12) Uani 1 1 d . . . . .
C323 C 0.29590(15) 0.70148(13) -0.73787(11) 0.0495(12) Uani 1 1 d . . . . .
C324 C 0.34568(19) 0.70164(16) -0.74472(13) 0.0745(16) Uani 1 1 d . . . . .
H32C H 0.362031 0.722628 -0.735581 0.089 Uiso 1 1 calc R U . . .
C325 C 0.37224(18) 0.67274(16) -0.76414(13) 0.0704(16) Uani 1 1 d . . . . .
H32D H 0.406555 0.673494 -0.768910 0.084 Uiso 1 1 calc R U . . .
C326 C 0.34770(16) 0.64203(14) -0.77683(11) 0.0532(13) Uani 1 1 d . . . . .
C327 C 0.29747(16) 0.64386(13) -0.76992(10) 0.0485(12) Uani 1 1 d . . . . .
H32E H 0.279781 0.623712 -0.779088 0.058 Uiso 1 1 calc R U . . .
C328 C 0.4157(2) 0.6017(2) -0.80996(17) 0.096(2) Uani 1 1 d . . . . .
C329 C 0.43213(19) 0.56308(18) -0.82877(15) 0.0778(18) Uani 1 1 d . . . . .
C330 C 0.4092(2) 0.5293(2) -0.82048(15) 0.091(2) Uani 1 1 d . . . . .
H33B H 0.383846 0.530047 -0.803091 0.109 Uiso 1 1 calc R U . . .
C331 C 0.4254(2) 0.4916(2) -0.83963(17) 0.104(2) Uani 1 1 d . . . . .
H33C H 0.411855 0.467053 -0.834020 0.125 Uiso 1 1 calc R U . . .
C332 C 0.4591(3) 0.4929(2) -0.86464(16) 0.096(2) Uani 1 1 d . . . . .
C333 C 0.4795(3) 0.5263(2) -0.87190(19) 0.121(3) Uani 1 1 d . . . . .
H33D H 0.504570 0.525258 -0.889482 0.145 Uiso 1 1 calc R U . . .
C334 C 0.4663(2) 0.5638(2) -0.85512(18) 0.112(3) Uani 1 1 d . . . . .
H33E H 0.480325 0.587837 -0.861790 0.135 Uiso 1 1 calc R U . . .
N307 N 0.91229(14) 0.52565(12) -0.78102(9) 0.0611(11) Uani 1 1 d . . . . .
N308 N 0.82572(12) 0.51020(11) -0.80223(8) 0.0479(10) Uani 1 1 d . . . . .
N309 N 0.72364(14) 0.47702(12) -0.84876(10) 0.0662(12) Uani 1 1 d . . . . .
H30I H 0.700966 0.484964 -0.832937 0.079 Uiso 1 1 calc R U . . .
O303 O 0.73593(16) 0.44949(19) -0.90446(13) 0.147(2) Uani 1 1 d . . . . .
C335 C 0.9561(2) 0.53533(18) -0.77052(15) 0.0875(19) Uani 1 1 d . . . . .
H33F H 0.956020 0.552563 -0.751300 0.105 Uiso 1 1 calc R U . . .
C336 C 1.00144(18) 0.5216(2) -0.78617(15) 0.088(2) Uani 1 1 d . . . . .
H33G H 1.031593 0.528851 -0.777856 0.105 Uiso 1 1 calc R U . . .
C337 C 1.0009(2) 0.49786(19) -0.81315(14) 0.0847(19) Uani 1 1 d . . . . .
H33H H 1.031331 0.487301 -0.823982 0.102 Uiso 1 1 calc R U . . .
C338 C 0.95610(17) 0.48803(16) -0.82606(13) 0.0681(15) Uani 1 1 d . . . . .
H33I H 0.955464 0.472029 -0.845986 0.082 Uiso 1 1 calc R U . . .
C339 C 0.91270(16) 0.50287(14) -0.80822(12) 0.0574(14) Uani 1 1 d . . . . .
C340 C 0.86479(16) 0.49416(14) -0.82074(11) 0.0520(13) Uani 1 1 d . . . . .
C341 C 0.85979(17) 0.47095(15) -0.84937(12) 0.0625(14) Uani 1 1 d . . . . .
H34B H 0.888218 0.459284 -0.861969 0.075 Uiso 1 1 calc R U . . .
C342 C 0.81242(16) 0.46491(15) -0.85946(12) 0.0598(14) Uani 1 1 d . . . . .
H34C H 0.808041 0.449343 -0.879127 0.072 Uiso 1 1 calc R U . . .
C343 C 0.77157(16) 0.48225(13) -0.84002(11) 0.0526(13) Uani 1 1 d . . . . .
C344 C 0.77973(16) 0.50429(13) -0.81196(11) 0.0493(12) Uani 1 1 d . . . . .
H34D H 0.752012 0.515994 -0.798665 0.059 Uiso 1 1 calc R U . . .
C345 C 0.7064(2) 0.4627(2) -0.87574(17) 0.098(2) Uani 1 1 d . . . . .
C346 C 0.6489(2) 0.46168(19) -0.87896(15) 0.094(2) Uani 1 1 d . . . . .
C347 C 0.6322(2) 0.4633(3) -0.9145(2) 0.129(3) Uani 1 1 d . . . . .
H34E H 0.652469 0.467693 -0.934197 0.155 Uiso 1 1 calc R U . . .
C348 C 0.5853(3) 0.4580(3) -0.9153(3) 0.163(4) Uani 1 1 d . . . . .
H34F H 0.570741 0.456208 -0.937036 0.196 Uiso 1 1 calc R U . . .
C349 C 0.5535(2) 0.4546(3) -0.8829(2) 0.133(3) Uani 1 1 d . . . . .
C350 C 0.5678(3) 0.4534(3) -0.8517(2) 0.190(4) Uani 1 1 d . . . . .
H35A H 0.547354 0.448953 -0.832054 0.228 Uiso 1 1 calc R U . . .
C351 C 0.6237(2) 0.4605(2) -0.85034(17) 0.106(2) Uani 1 1 d . . . . .
H35B H 0.638704 0.463733 -0.828941 0.127 Uiso 1 1 calc R U . . .
N311 N 0.63761(16) 0.21882(14) -1.05706(11) 0.0764(11) Uani 1 1 d . U . . .
N312 N 0.55570(17) 0.29125(15) -1.00708(13) 0.0912(13) Uani 1 1 d D U . . .
H31K H 0.573909 0.291843 -0.988139 0.109 Uiso 0.5 1 d R U P Z 2
H31I H 0.525757 0.304794 -1.011437 0.109 Uiso 0.5 1 d R U P A 1
C30G C 0.5039(5) 0.4361(4) -0.8992(4) 0.107(3) Uiso 0.5 1 d . U P . .
C30H C 0.4600(5) 0.4558(4) -0.8858(3) 0.092(3) Uiso 0.5 1 d . U P S .
C31G C 0.4952(4) 0.4629(4) -0.8834(3) 0.088(3) Uiso 0.5 1 d . U P S .
C31H C 0.4724(5) 0.4375(4) -0.9042(3) 0.089(3) Uiso 0.5 1 d . U P S .
C353 C 0.6777(2) 0.1071(3) -1.1412(2) 0.124(3) Uiso 0.5 1 d D U P H 1
H35C H 0.691030 0.082519 -1.151873 0.148 Uiso 0.5 1 calc R U P B 1
C354 C 0.6295(3) 0.1252(3) -1.1479(2) 0.111(3) Uiso 0.5 1 d D U P H 1
H35D H 0.614910 0.123404 -1.169634 0.133 Uiso 0.5 1 calc R U P C 1
C355 C 0.6042(3) 0.1460(3) -1.1203(2) 0.114(3) Uiso 0.5 1 d D U P H 1
H35E H 0.570701 0.143619 -1.113999 0.136 Uiso 0.5 1 calc R U P D 1
C352 C 0.7052(3) 0.1261(2) -1.1184(2) 0.101(3) Uiso 0.5 1 d D U P H 1
H35F H 0.739442 0.116960 -1.116085 0.121 Uiso 0.5 1 calc R U P E 1
N310 N 0.6833(2) 0.1586(2) -1.0990(2) 0.095(2) Uiso 0.5 1 d D U P H 1
C356 C 0.6334(2) 0.1709(2) -1.1029(2) 0.086(2) Uiso 0.5 1 d D U P H 1
C56C C 0.6198(3) 0.1783(4) -1.1035(3) 0.099(2) Uiso 0.5 1 d D U P H 2
N10C N 0.6684(3) 0.1696(3) -1.1045(2) 0.098(2) Uiso 0.5 1 d D U P H 2
C54C C 0.6154(4) 0.1407(4) -1.1578(3) 0.117(3) Uiso 0.5 1 d D U P H 2
H54B H 0.596774 0.130861 -1.175437 0.141 Uiso 0.5 1 calc R U P F 2
C53C C 0.6666(4) 0.1300(4) -1.1544(3) 0.116(3) Uiso 0.5 1 d D U P H 2
H53B H 0.683334 0.112964 -1.171451 0.139 Uiso 0.5 1 calc R U P G 2
C52C C 0.6943(4) 0.1423(4) -1.1284(3) 0.108(3) Uiso 0.5 1 d D U P H 2
H52B H 0.728619 0.133135 -1.126599 0.129 Uiso 0.5 1 calc R U P H 2
C55C C 0.5948(4) 0.1673(4) -1.1325(3) 0.106(2) Uiso 0.5 1 d D U P H 2
H55B H 0.561372 0.178805 -1.135005 0.127 Uiso 0.5 1 calc R U P I 2
C357 C 0.6065(2) 0.2032(2) -1.07676(17) 0.1191(15) Uani 1 1 d . U . . .
C358 C 0.5591(2) 0.2157(2) -1.07548(17) 0.1111(16) Uani 1 1 d . U . . .
H35G H 0.538692 0.204084 -1.091002 0.133 Uiso 1 1 calc R U . . .
C359 C 0.5372(2) 0.24366(19) -1.05405(16) 0.0956(15) Uani 1 1 d . U . . .
H35H H 0.502534 0.252070 -1.053150 0.115 Uiso 1 1 calc R U . . .
C360 C 0.5740(2) 0.26040(19) -1.03131(16) 0.0894(15) Uani 1 1 d . U . . .
C361 C 0.6206(2) 0.24591(17) -1.03454(15) 0.0817(14) Uani 1 1 d . U . . .
H36A H 0.643453 0.255648 -1.019637 0.098 Uiso 1 1 calc R U . . .
C363 C 0.5453(2) 0.33895(16) -0.95464(11) 0.1080(16) Uani 1 1 d D U . . .
H36F H 0.572218 0.317448 -0.956250 0.130 Uiso 0.5 1 d R U P J 2
C362 C 0.5759(4) 0.3030(4) -0.9808(3) 0.088(2) Uiso 0.5 1 d . U P K 1
O304 O 0.6174(3) 0.2871(3) -0.9712(2) 0.118(3) Uiso 0.5 1 d . U P K 1
C364 C 0.5154(3) 0.3669(2) -0.97422(18) 0.092(2) Uiso 0.5 1 d D U P S 1
H36B H 0.513190 0.366089 -0.998564 0.111 Uiso 0.5 1 calc R U P L 1
C365 C 0.4890(4) 0.3963(3) -0.95378(17) 0.106(3) Uiso 0.5 1 d D U P S 1
H36C H 0.460193 0.411378 -0.962955 0.127 Uiso 0.5 1 calc R U P M 1
C366 C 0.5023(3) 0.4051(2) -0.92058(17) 0.091(3) Uiso 0.5 1 d D U P S 1
C367 C 0.5344(3) 0.3740(2) -0.9057(2) 0.095(3) Uiso 0.5 1 d D U P S 1
H36D H 0.538649 0.375727 -0.881611 0.114 Uiso 0.5 1 calc R U P N 1
C368 C 0.5610(3) 0.3406(2) -0.92170(16) 0.091(2) Uiso 0.5 1 d D U P S 1
H36E H 0.586018 0.322100 -0.911358 0.109 Uiso 0.5 1 calc R U P O 1
O04C O 0.4759(4) 0.3133(3) -1.0243(3) 0.129(3) Uiso 0.5 1 d . U P S 2
C62C C 0.5200(4) 0.3173(4) -1.0062(4) 0.108(2) Uiso 0.5 1 d D U P S 2
C64C C 0.5111(3) 0.3474(2) -0.9793(2) 0.100(2) Uiso 0.5 1 d D U P S 2
C65C C 0.4845(4) 0.3847(2) -0.9843(2) 0.108(3) Uiso 0.5 1 d D U P S 2
H65A H 0.465417 0.391292 -1.004215 0.129 Uiso 0.5 1 calc R U P P 2
C66C C 0.4873(4) 0.4126(2) -0.95824(16) 0.102(3) Uiso 0.5 1 d D U P S 2
H66A H 0.475749 0.440380 -0.962776 0.122 Uiso 0.5 1 calc R U P Q 2
C67C C 0.5064(3) 0.4017(2) -0.92567(18) 0.086(2) Uiso 0.5 1 d D U P S 2
C68C C 0.5376(4) 0.3647(2) -0.92555(19) 0.113(3) Uiso 0.5 1 d D U P S 2
H68A H 0.554408 0.356316 -0.905003 0.136 Uiso 0.5 1 calc R U P R 2
N401 N 0.17846(12) 0.70972(10) -0.79143(8) 0.0457(10) Uani 1 1 d . . . . .
N402 N 0.17860(11) 0.63157(9) -0.77598(8) 0.0383(9) Uani 1 1 d . . . . .
N403 N 0.16927(14) 0.52280(11) -0.77553(10) 0.0616(11) Uani 1 1 d . . . . .
H40G H 0.187714 0.516149 -0.757531 0.074 Uiso 1 1 calc R U . . .
C401 C 0.17706(17) 0.74994(14) -0.79690(12) 0.0572(13) Uani 1 1 d . . . . .
H40A H 0.187317 0.766195 -0.779252 0.069 Uiso 1 1 calc R U . . .
C402 C 0.16078(18) 0.76871(14) -0.82815(12) 0.0621(14) Uani 1 1 d . . . . .
H40B H 0.161462 0.797064 -0.832092 0.075 Uiso 1 1 calc R U . . .
C403 C 0.1444(2) 0.74581(17) -0.85208(13) 0.0785(17) Uani 1 1 d . . . . .
H40C H 0.131286 0.758512 -0.872600 0.094 Uiso 1 1 calc R U . . .
C404 C 0.14589(17) 0.70386(13) -0.84788(12) 0.0576(13) Uani 1 1 d . . . . .
H40D H 0.135279 0.687317 -0.865189 0.069 Uiso 1 1 calc R U . . .
C405 C 0.16446(15) 0.68726(12) -0.81577(10) 0.0430(11) Uani 1 1 d . . . . .
C406 C 0.16819(14) 0.64276(13) -0.80847(11) 0.0452(12) Uani 1 1 d . . . . .
C407 C 0.15742(18) 0.61412(14) -0.83198(11) 0.0611(14) Uani 1 1 d . . . . .
H40E H 0.148361 0.622418 -0.854763 0.073 Uiso 1 1 calc R U . . .
C408 C 0.15991(19) 0.57459(13) -0.82223(12) 0.0638(14) Uani 1 1 d . . . . .
H40F H 0.155739 0.554495 -0.838603 0.077 Uiso 1 1 calc R U . . .
C409 C 0.16856(15) 0.56364(12) -0.78831(11) 0.0472(12) Uani 1 1 d . . . . .
C410 C 0.17959(15) 0.59321(13) -0.76655(11) 0.0473(12) Uani 1 1 d . . . . .
H41B H 0.188336 0.585482 -0.743590 0.057 Uiso 1 1 calc R U . . .
O401 O 0.12052(13) 0.49890(10) -0.81388(10) 0.0862(12) Uani 1 1 d . . . . .
C411 C 0.14527(17) 0.49351(15) -0.78763(13) 0.0612(14) Uani 1 1 d . . . . .
C412 C 0.14803(17) 0.45486(13) -0.76821(12) 0.0562(13) Uani 1 1 d . . . . .
C413 C 0.18733(19) 0.44078(16) -0.74810(13) 0.0717(16) Uani 1 1 d . . . . .
H41C H 0.214080 0.456457 -0.746063 0.086 Uiso 1 1 calc R U . . .
C414 C 0.1880(2) 0.40302(18) -0.73047(16) 0.091(2) Uani 1 1 d . . . . .
H41D H 0.215278 0.393342 -0.716583 0.109 Uiso 1 1 calc R U . . .
C415 C 0.14998(18) 0.38039(14) -0.73317(12) 0.0628(14) Uani 1 1 d . . . . .
C416 C 0.1119(2) 0.39490(16) -0.75415(15) 0.0859(18) Uani 1 1 d . . . . .
H41E H 0.085733 0.378805 -0.756912 0.103 Uiso 1 1 calc R U . . .
C417 C 0.1101(2) 0.43081(16) -0.77091(17) 0.0861(19) Uani 1 1 d . . . . .
H41F H 0.082567 0.439897 -0.784775 0.103 Uiso 1 1 calc R U . . .
N404 N 0.0902(2) 0.2991(2) -1.04895(15) 0.0636(15) Uani 0.6284(18) 1 d . U P S 1
N405 N 0.1037(2) 0.30245(19) -0.98185(15) 0.0572(14) Uani 0.6284(18) 1 d . U P S
1
C418 C 0.0832(3) 0.3007(3) -1.0828(2) 0.0743(18) Uani 0.6284(18) 1 d . U P S 1
H41G H 0.093766 0.322026 -1.096831 0.089 Uiso 0.6284(18) 1 calc R U P S 1
C419 C 0.0596(3) 0.2694(3) -1.0971(2) 0.0807(19) Uani 0.6284(18) 1 d . U P S 1
H41H H 0.054912 0.270059 -1.121253 0.097 Uiso 0.6284(18) 1 calc R U P S 1
C420 C 0.0442(3) 0.2403(3) -1.0792(2) 0.081(2) Uani 0.6284(18) 1 d . U P S 1
H42B H 0.030857 0.218726 -1.089886 0.098 Uiso 0.6284(18) 1 calc R U P S 1
C421 C 0.0475(3) 0.2412(3) -1.0445(2) 0.0734(19) Uani 0.6284(18) 1 d . U P S 1
H42C H 0.031476 0.223160 -1.029890 0.088 Uiso 0.6284(18) 1 calc R U P S 1
C422 C 0.0755(3) 0.2700(3) -1.0309(2) 0.0691(16) Uani 0.6284(18) 1 d . U P S 1
C423 C 0.0807(3) 0.2722(3) -0.99162(19) 0.0625(16) Uani 0.6284(18) 1 d . U P S 1
C424 C 0.0659(3) 0.2446(3) -0.9698(2) 0.0711(18) Uani 0.6284(18) 1 d . U P S 1
H42D H 0.048838 0.223370 -0.977641 0.085 Uiso 0.6284(18) 1 calc R U P S 1
C425 C 0.0758(3) 0.2474(3) -0.9352(2) 0.0696(18) Uani 0.6284(18) 1 d . U P S 1
H42E H 0.066037 0.228033 -0.918737 0.084 Uiso 0.6284(18) 1 calc R U P S 1
C426 C 0.0996(3) 0.2781(2) -0.92550(19) 0.0589(16) Uani 0.6284(18) 1 d . U P S 1
C427 C 0.1109(3) 0.3054(3) -0.94726(19) 0.0629(17) Uani 0.6284(18) 1 d . U P S 1
H42F H 0.124724 0.328327 -0.939205 0.075 Uiso 0.6284(18) 1 calc R U P S 1
N406 N 0.1054(2) 0.2849(2) -0.88870(17) 0.0726(16) Uani 0.6284(18) 1 d . U P S 1
H40I H 0.084772 0.274900 -0.873874 0.087 Uiso 0.6284(18) 1 calc R U P S 1
O402 O 0.1616(2) 0.3308(2) -0.89214(14) 0.100(2) Uani 0.6284(18) 1 d . U P S 1
C428 C 0.1394(3) 0.3050(3) -0.8767(2) 0.0774(19) Uani 0.6284(18) 1 d . U P S 1
C430 C 0.1031(3) 0.2875(3) -0.81810(19) 0.0788(18) Uani 0.6284(18) 1 d D U P S 1
H43A H 0.075818 0.277773 -0.828534 0.095 Uiso 0.6284(18) 1 calc R U P S 1
C429 C 0.1394(3) 0.3021(3) -0.8372(2) 0.0786(18) Uani 0.6284(18) 1 d D U P S 1
C431 C 0.1075(3) 0.2874(3) -0.78121(19) 0.085(2) Uani 0.6284(18) 1 d D U P S 1
H43B H 0.083658 0.275678 -0.767015 0.102 Uiso 0.6284(18) 1 calc R U P S 1
C432 C 0.1447(3) 0.3035(3) -0.7664(2) 0.0719(18) Uani 0.6284(18) 1 d D U P S 1
C433 C 0.1817(3) 0.3171(3) -0.78637(18) 0.076(2) Uani 0.6284(18) 1 d D U P S 1
H43C H 0.208518 0.327278 -0.775666 0.092 Uiso 0.6284(18) 1 calc R U P S 1
C434 C 0.1806(3) 0.3163(3) -0.82190(19) 0.084(2) Uani 0.6284(18) 1 d D U P S 1
H43D H 0.206769 0.325138 -0.835756 0.100 Uiso 0.6284(18) 1 calc R U P S 1
N04D N 0.1221(4) 0.2921(3) -1.0575(3) 0.058(2) Uiso 0.3716(18) 1 d . U P S 2
N05D N 0.1268(3) 0.2966(3) -0.9903(3) 0.0505(19) Uiso 0.3716(18) 1 d . U P S 2
N06D N 0.1253(4) 0.2749(4) -0.8959(3) 0.076(2) Uiso 0.3716(18) 1 d . U P S 2
H06A H 0.151471 0.286858 -0.891279 0.091 Uiso 0.3716(18) 1 calc R U P S 2
C22D C 0.1137(5) 0.2616(4) -1.0401(4) 0.067(2) Uiso 0.3716(18) 1 d . U P S 2
C18D C 0.1178(5) 0.2928(5) -1.0933(4) 0.074(3) Uiso 0.3716(18) 1 d . U P S 2
H18A H 0.123245 0.316380 -1.106585 0.089 Uiso 0.3716(18) 1 calc R U P S 2
C19D C 0.1052(5) 0.2579(5) -1.1092(4) 0.084(3) Uiso 0.3716(18) 1 d . U P S 2
H19A H 0.107637 0.256822 -1.133665 0.101 Uiso 0.3716(18) 1 calc R U P S 2
C20D C 0.0905(5) 0.2275(5) -1.0924(4) 0.083(3) Uiso 0.3716(18) 1 d . U P S 2
H20J H 0.082936 0.204034 -1.103817 0.100 Uiso 0.3716(18) 1 calc R U P S 2
C23D C 0.1090(5) 0.2620(4) -1.0008(4) 0.068(2) Uiso 0.3716(18) 1 d . U P S 2
C21D C 0.0857(6) 0.2306(5) -1.0542(4) 0.085(2) Uiso 0.3716(18) 1 d . U P S 2
H21I H 0.066521 0.214150 -1.040203 0.102 Uiso 0.3716(18) 1 calc R U P S 2
C26D C 0.1222(5) 0.2716(4) -0.9319(4) 0.064(2) Uiso 0.3716(18) 1 d . U P S 2
C24D C 0.0940(5) 0.2344(4) -0.9790(3) 0.064(2) Uiso 0.3716(18) 1 d . U P S 2
H24G H 0.076932 0.213092 -0.986835 0.077 Uiso 0.3716(18) 1 calc R U P S 2
C27D C 0.1307(5) 0.2996(4) -0.9553(3) 0.058(2) Uiso 0.3716(18) 1 d . U P S 2
H27A H 0.140362 0.324248 -0.947169 0.070 Uiso 0.3716(18) 1 calc R U P S 2
C25D C 0.1046(5) 0.2378(4) -0.9419(4) 0.066(2) Uiso 0.3716(18) 1 d . U P S 2
H25I H 0.099121 0.216617 -0.925834 0.079 Uiso 0.3716(18) 1 calc R U P S 2
O02D O 0.0684(4) 0.2353(4) -0.8645(3) 0.109(3) Uiso 0.3716(18) 1 d . U P S 2
C28D C 0.0998(5) 0.2651(5) -0.8636(4) 0.075(3) Uiso 0.3716(18) 1 d . U P S 2
C30D C 0.1113(4) 0.2803(4) -0.8292(3) 0.082(2) Uiso 0.3716(18) 1 d D U P S 2
C29D C 0.1526(4) 0.2993(4) -0.8246(3) 0.088(2) Uiso 0.3716(18) 1 d D U P S 2
H29A H 0.173362 0.306773 -0.843181 0.106 Uiso 0.3716(18) 1 calc R U P S 2
C31D C 0.0730(4) 0.2784(5) -0.8046(3) 0.096(3) Uiso 0.3716(18) 1 d D U P S 2
H31L H 0.041810 0.270119 -0.809748 0.115 Uiso 0.3716(18) 1 calc R U P S 2
C32D C 0.0851(4) 0.2900(5) -0.7715(3) 0.093(3) Uiso 0.3716(18) 1 d D U P S 2
H32F H 0.061004 0.287748 -0.753558 0.112 Uiso 0.3716(18) 1 calc R U P S 2
C33D C 0.1288(4) 0.3046(5) -0.7623(3) 0.079(3) Uiso 0.3716(18) 1 d D U P S 2
C34D C 0.1620(4) 0.3070(5) -0.7892(3) 0.090(3) Uiso 0.3716(18) 1 d D U P S 2
H34G H 0.193656 0.314235 -0.784107 0.108 Uiso 0.3716(18) 1 calc R U P S 2
O403 O 0.0704(4) 0.1689(3) -0.6211(3) 0.135(4) Uiso 0.5 1 d . . P . .
O03D O 0.0970(4) 0.1674(4) -0.6154(3) 0.142(4) Uiso 0.5 1 d . . P . .
N407 N 0.06996(17) -0.05061(14) -0.63902(12) 0.0872(15) Uani 1 1 d . . . . .
N408 N 0.09542(17) 0.02173(13) -0.65565(12) 0.0825(15) Uani 1 1 d . . . . .
N409 N 0.1180(2) 0.12766(14) -0.65935(15) 0.109(2) Uani 1 1 d . . . . .
H40H H 0.134718 0.127152 -0.679095 0.131 Uiso 1 1 calc R U . . .
C435 C 0.0601(2) -0.08895(18) -0.63297(17) 0.100(2) Uani 1 1 d . . . . .
H43E H 0.059951 -0.107057 -0.651557 0.120 Uiso 1 1 calc R U . . .
C436 C 0.0502(3) -0.1021(2) -0.5995(2) 0.126(3) Uani 1 1 d . . . . .
H43F H 0.039659 -0.128235 -0.595841 0.152 Uiso 1 1 calc R U . . .
C437 C 0.0554(3) -0.0778(2) -0.5711(2) 0.149(3) Uani 1 1 d . . . . .
H43G H 0.052376 -0.087462 -0.548022 0.179 Uiso 1 1 calc R U . . .
C438 C 0.0655(3) -0.0375(2) -0.57957(18) 0.126(3) Uani 1 1 d . . . . .
H43H H 0.066170 -0.018199 -0.561955 0.151 Uiso 1 1 calc R U . . .
C439 C 0.0747(2) -0.02657(18) -0.61425(16) 0.091(2) Uani 1 1 d . . . . .
C440 C 0.0865(2) 0.01518(17) -0.62296(15) 0.090(2) Uani 1 1 d . . . . .
C441 C 0.0879(2) 0.04504(19) -0.60010(17) 0.104(2) Uani 1 1 d . . . . .
H44B H 0.081028 0.039217 -0.576489 0.124 Uiso 1 1 calc R U . . .
C442 C 0.0990(3) 0.0843(2) -0.60935(18) 0.122(3) Uani 1 1 d . . . . .
H44C H 0.100410 0.105137 -0.593146 0.147 Uiso 1 1 calc R U . . .
C443 C 0.1078(2) 0.08966(17) -0.64490(17) 0.093(2) Uani 1 1 d . . . . .
C444 C 0.1057(2) 0.06010(15) -0.66642(15) 0.0782(17) Uani 1 1 d . . . . .
H44D H 0.111335 0.065163 -0.690310 0.094 Uiso 1 1 calc R U . . .
C445 C 0.1053(3) 0.1621(3) -0.6465(2) 0.139(3) Uani 1 1 d . . . . .
C446 C 0.1156(3) 0.2021(2) -0.66774(19) 0.114(2) Uani 1 1 d . . . . .
C447 C 0.0858(3) 0.2357(2) -0.6607(2) 0.141(3) Uani 1 1 d . . . . .
H44E H 0.059906 0.236064 -0.643693 0.169 Uiso 1 1 calc R U . . .
C448 C 0.0950(3) 0.2712(2) -0.6800(2) 0.130(3) Uani 1 1 d . . . . .
H44F H 0.074803 0.296177 -0.675814 0.156 Uiso 1 1 calc R U . . .
C449 C 0.1356(2) 0.27017(16) -0.70669(15) 0.0814(18) Uani 1 1 d . . . . .
C450 C 0.1629(2) 0.23383(19) -0.71225(17) 0.100(2) Uani 1 1 d . . . . .
H45A H 0.188454 0.232204 -0.729540 0.120 Uiso 1 1 calc R U . . .
C451 C 0.1543(3) 0.19667(19) -0.69230(17) 0.106(2) Uani 1 1 d . . . . .
H45B H 0.173574 0.171152 -0.695855 0.127 Uiso 1 1 calc R U . . .
C40G C 0.1507(2) 0.34139(19) -0.71297(15) 0.0904(19) Uani 1 1 d . . . . .
C41G C 0.1431(2) 0.30604(18) -0.72624(15) 0.091(2) Uani 1 1 d . . . . .
N410 N 0.21456(16) 0.33845(14) -0.38681(10) 0.0754(13) Uani 1 1 d . . . . .
N411 N 0.19916(14) 0.33696(12) -0.45499(9) 0.0616(12) Uani 1 1 d . . . . .
N412 N 0.1724(2) 0.36126(16) -0.54522(12) 0.1036(18) Uani 1 1 d . . . . .
H41J H 0.154973 0.382145 -0.556377 0.124 Uiso 0.5 1 d R U P T 2
H41I H 0.182733 0.336115 -0.552827 0.124 Uiso 0.5 1 d R U P U 1
C452 C 0.2236(3) 0.3388(2) -0.35433(14) 0.106(2) Uani 1 1 d . . . . .
H45C H 0.225023 0.313781 -0.341703 0.127 Uiso 1 1 calc R U . . .
C453 C 0.2314(3) 0.3731(2) -0.33678(17) 0.113(3) Uani 1 1 d . . . . .
H45D H 0.240706 0.371475 -0.313342 0.136 Uiso 1 1 calc R U . . .
C454 C 0.2250(3) 0.4099(2) -0.35471(16) 0.111(2) Uani 1 1 d . . . . .
H45E H 0.227973 0.434153 -0.342776 0.133 Uiso 1 1 calc R U . . .
C455 C 0.2144(2) 0.41261(19) -0.38986(15) 0.092(2) Uani 1 1 d . . . . .
H45F H 0.212208 0.437441 -0.402822 0.110 Uiso 1 1 calc R U . . .
C456 C 0.2073(2) 0.3746(2) -0.40442(14) 0.0867(19) Uani 1 1 d . . . . .
C457 C 0.1966(2) 0.37336(18) -0.44157(13) 0.0796(18) Uani 1 1 d . . . . .
C458 C 0.1823(3) 0.4087(2) -0.46065(17) 0.122(3) Uani 1 1 d . . . . .
H45G H 0.176643 0.434426 -0.449948 0.147 Uiso 1 1 calc R U . . .
C459 C 0.1763(3) 0.4051(2) -0.49701(17) 0.130(3) Uani 1 1 d . . . . .
H45H H 0.170371 0.428407 -0.511757 0.156 Uiso 1 1 calc R U . . .
C460 C 0.1794(2) 0.36621(19) -0.50959(14) 0.0877(19) Uani 1 1 d . . . . .
C461 C 0.19152(19) 0.33290(16) -0.48776(12) 0.0683(16) Uani 1 1 d . . . . .
H46A H 0.194320 0.306350 -0.496907 0.082 Uiso 1 1 calc R U . . .
C463 C 0.1490(3) 0.3684(2) -0.6126(2) 0.125(3) Uani 1 1 d . . . . .
H46E H 0.136698 0.385982 -0.594145 0.150 Uiso 0.5 1 d R U P V 2
C464 C 0.1798(3) 0.3383(2) -0.61214(18) 0.113(3) Uani 1 1 d . . . . .
H46F H 0.198106 0.325636 -0.593165 0.135 Uiso 0.5 1 d R U P W 1
O404 O 0.1639(9) 0.4391(8) -0.5685(7) 0.104(8) Uiso 0.1667 1 d . . P X 1
O04' O 0.1327(5) 0.4236(5) -0.5620(4) 0.125(5) Uiso 0.3333 1 d . . P X 1
C462 C 0.1520(4) 0.3867(4) -0.5688(3) 0.087(3) Uiso 0.5 1 d . . P X 1
C465 C 0.1786(5) 0.3274(4) -0.6542(4) 0.100(4) Uiso 0.5 1 d . . P X 1
H46B H 0.202576 0.308324 -0.665101 0.120 Uiso 0.5 1 calc R U P Y 1
C466 C 0.1393(4) 0.3487(4) -0.6713(3) 0.079(3) Uiso 0.5 1 d . . P X 1
C467 C 0.1137(4) 0.3820(4) -0.6585(3) 0.090(4) Uiso 0.5 1 d . . P X 1
H46C H 0.090475 0.399473 -0.671379 0.108 Uiso 0.5 1 calc R U P Z 1
C468 C 0.1237(5) 0.3886(5) -0.6261(4) 0.116(5) Uiso 0.5 1 d . . P X 1
H46D H 0.107568 0.412042 -0.615070 0.139 Uiso 0.5 1 calc R U P A 1
C62D C 0.1891(5) 0.3327(4) -0.5625(4) 0.102(4) Uiso 0.5 1 d . . P X 2
O4D O 0.2092(4) 0.2935(3) -0.5528(3) 0.142(4) Uiso 0.5 1 d . . P X 2
C65D C 0.2065(5) 0.3104(5) -0.6246(4) 0.113(5) Uiso 0.5 1 d . . P X 2
H65B H 0.227950 0.290306 -0.612755 0.136 Uiso 0.5 1 calc R U P B 2
C66D C 0.1991(4) 0.3139(4) -0.6595(3) 0.084(3) Uiso 0.5 1 d . . P X 2
H66B H 0.219782 0.296043 -0.673997 0.101 Uiso 0.5 1 calc R U P C 2
C67D C 0.1632(3) 0.3422(3) -0.6754(2) 0.044(2) Uiso 0.5 1 d . . P X 2
C68D C 0.1370(5) 0.3698(4) -0.6560(3) 0.090(4) Uiso 0.5 1 d . . P X 2
H68B H 0.112617 0.389483 -0.665564 0.109 Uiso 0.5 1 calc R U P D 2
O501 O 0.5861(2) 0.5985(2) -0.70153(18) 0.129(2) Uani 0.75 1 d . . P . .
O01E O 0.5399(14) 0.5631(13) -0.7523(10) 0.271(17) Uiso 0.25 1 d . . P . .
N501 N 0.83603(15) 0.60345(12) -0.78760(9) 0.0651(11) Uani 1 1 d . . . . .
N502 N 0.76789(13) 0.57173(11) -0.74998(9) 0.0518(10) Uani 1 1 d . . . . .
N503 N 0.65395(14) 0.55134(13) -0.70244(10) 0.0704(13) Uani 1 1 d . . . . .
H50I H 0.666568 0.528099 -0.693001 0.085 Uiso 1 1 calc R U . . .
C501 C 0.8741(2) 0.61696(18) -0.80687(14) 0.0849(18) Uani 1 1 d . . . . .
H50C H 0.905841 0.601556 -0.807776 0.102 Uiso 1 1 calc R U . . .
C502 C 0.8648(3) 0.65494(19) -0.82568(15) 0.101(2) Uani 1 1 d . . . . .
H50D H 0.890426 0.664521 -0.839558 0.121 Uiso 1 1 calc R U . . .
C503 C 0.8210(3) 0.67645(19) -0.82378(16) 0.106(2) Uani 1 1 d . . . . .
H50E H 0.815839 0.701941 -0.835694 0.127 Uiso 1 1 calc R U . . .
C504 C 0.7806(2) 0.66213(17) -0.80396(15) 0.0848(19) Uani 1 1 d . . . . .
H50F H 0.748431 0.676812 -0.803010 0.102 Uiso 1 1 calc R U . . .
C505 C 0.7922(2) 0.62556(15) -0.78647(12) 0.0661(15) Uani 1 1 d . . . . .
C506 C 0.75263(19) 0.60896(15) -0.76436(13) 0.0647(15) Uani 1 1 d . . . . .
C507 C 0.7069(2) 0.62799(17) -0.75831(14) 0.0848(19) Uani 1 1 d . . . . .
H50G H 0.699094 0.654772 -0.767509 0.102 Uiso 1 1 calc R U . . .
C508 C 0.6712(2) 0.61119(16) -0.73982(15) 0.0811(18) Uani 1 1 d . . . . .
H50H H 0.638237 0.624216 -0.737339 0.097 Uiso 1 1 calc R U . . .
C509 C 0.68730(18) 0.57152(15) -0.72404(13) 0.0653(15) Uani 1 1 d . . . . .
C510 C 0.73395(17) 0.55392(15) -0.73006(11) 0.0588(14) Uani 1 1 d . . . . .
H51A H 0.743696 0.527872 -0.719954 0.071 Uiso 1 1 calc R U . . .
C511 C 0.6088(2) 0.5623(2) -0.69507(17) 0.100(2) Uani 1 1 d . . . . .
C512 C 0.5804(2) 0.53393(18) -0.67362(15) 0.0812(18) Uani 1 1 d . . . . .
C515 C 0.5249(2) 0.4840(2) -0.63216(17) 0.110(2) Uani 1 1 d . . . . .
C513 C 0.5439(3) 0.5510(3) -0.6482(2) 0.129(3) Uani 1 1 d . . . . .
H51B H 0.537970 0.579452 -0.644821 0.154 Uiso 1 1 calc R U . . .
C514 C 0.5184(2) 0.5243(3) -0.62933(18) 0.140(3) Uani 1 1 d . . . . .
H51C H 0.494242 0.535466 -0.612957 0.168 Uiso 1 1 calc R U . . .
C516 C 0.5575(3) 0.4679(3) -0.6540(2) 0.179(3) Uani 1 1 d . . . . .
H51D H 0.562486 0.439172 -0.656097 0.214 Uiso 1 1 calc R U . . .
C517 C 0.5886(2) 0.4942(2) -0.67670(17) 0.110(2) Uani 1 1 d . . . . .
H51E H 0.613064 0.482207 -0.692521 0.132 Uiso 1 1 calc R U . . .
N504 N 0.11772(12) 0.69217(10) -0.72331(8) 0.0445(9) Uani 1 1 d . U . . .
N505 N 0.19353(12) 0.64310(11) -0.69800(8) 0.0464(9) Uani 1 1 d . U . . .
N506 N 0.27422(15) 0.57251(13) -0.64550(10) 0.0724(11) Uani 1 1 d . U . . .
H50J H 0.299341 0.574150 -0.660046 0.087 Uiso 1 1 calc R U . . .
C518 C 0.08194(16) 0.71760(14) -0.73732(11) 0.0537(12) Uani 1 1 d . U . . .
H51F H 0.089561 0.732994 -0.757321 0.064 Uiso 1 1 calc R U . . .
C519 C 0.03489(17) 0.72246(16) -0.72416(12) 0.0632(13) Uani 1 1 d . U . . .
H51G H 0.010222 0.740994 -0.734804 0.076 Uiso 1 1 calc R U . . .
C520 C 0.02370(18) 0.70108(16) -0.69631(13) 0.0663(13) Uani 1 1 d . U . . .
H52C H -0.008930 0.704838 -0.686605 0.080 Uiso 1 1 calc R U . . .
C521 C 0.05936(16) 0.67331(15) -0.68131(12) 0.0605(12) Uani 1 1 d . U . . .
H52D H 0.051237 0.656792 -0.662119 0.073 Uiso 1 1 calc R U . . .
C522 C 0.10821(15) 0.67018(13) -0.69532(10) 0.0464(10) Uani 1 1 d . U . . .
C523 C 0.14906(15) 0.64262(14) -0.68017(11) 0.0500(11) Uani 1 1 d . U . . .
C524 C 0.14605(16) 0.61939(14) -0.65130(12) 0.0567(11) Uani 1 1 d . U . . .
H52E H 0.114983 0.619311 -0.639516 0.068 Uiso 1 1 calc R U . . .
C525 C 0.18590(17) 0.59639(15) -0.63882(12) 0.0628(12) Uani 1 1 d . U . . .
H52F H 0.183060 0.580884 -0.618102 0.075 Uiso 1 1 calc R U . . .
C526 C 0.23099(16) 0.59534(15) -0.65618(11) 0.0575(11) Uani 1 1 d . U . . .
C527 C 0.23221(16) 0.62004(14) -0.68556(11) 0.0524(11) Uani 1 1 d . U . . .
H52G H 0.263087 0.620361 -0.697554 0.063 Uiso 1 1 calc R U . . .
O502 O 0.2525(2) 0.54183(19) -0.59475(14) 0.1491(19) Uani 1 1 d . U . . .
C528 C 0.2859(2) 0.5493(2) -0.61878(17) 0.1015(15) Uani 1 1 d . U . . .
C529 C 0.3388(2) 0.5258(2) -0.61679(16) 0.0968(14) Uani 1 1 d . U . . .
C532 C 0.4296(2) 0.4849(2) -0.61283(17) 0.1089(16) Uani 1 1 d . U . . .
C530 C 0.3547(3) 0.5189(2) -0.5816(2) 0.1267(17) Uani 1 1 d . U . . .
H53C H 0.336433 0.528668 -0.561645 0.152 Uiso 1 1 calc R U . . .
C531 C 0.4012(3) 0.4957(3) -0.5817(2) 0.1336(17) Uani 1 1 d . U . . .
H53D H 0.414795 0.486545 -0.560224 0.160 Uiso 1 1 calc R U . . .
C533 C 0.4112(3) 0.4861(3) -0.6461(2) 0.1309(17) Uani 1 1 d . U . . .
H53E H 0.426265 0.471678 -0.665320 0.157 Uiso 1 1 calc R U . . .
C534 C 0.3592(2) 0.5166(2) -0.64620(18) 0.1081(16) Uani 1 1 d . U . . .
H53F H 0.344826 0.527103 -0.667087 0.130 Uiso 1 1 calc R U . . .
N507 N 0.24813(19) 0.24413(15) -0.38008(12) 0.0949(13) Uani 1 1 d . U . . .
N508 N 0.29471(17) 0.28219(14) -0.42808(11) 0.0839(12) Uani 1 1 d . U . . .
N509 N 0.3898(2) 0.32262(17) -0.48287(13) 0.1063(14) Uani 1 1 d . U . . .
H50K H 0.422285 0.320784 -0.482374 0.128 Uiso 1 1 calc R U . . .
C535 C 0.2174(3) 0.2236(2) -0.35583(16) 0.1098(17) Uani 1 1 d . U . . .
H53G H 0.182328 0.228725 -0.354363 0.132 Uiso 1 1 calc R U . . .
C536 C 0.2472(3) 0.1942(2) -0.33393(17) 0.1098(18) Uani 1 1 d . U . . .
H53H H 0.229413 0.179051 -0.317869 0.132 Uiso 1 1 calc R U . . .
C537 C 0.2906(3) 0.1871(2) -0.33382(17) 0.1088(17) Uani 1 1 d . U . . .
H53I H 0.306608 0.168381 -0.317540 0.131 Uiso 1 1 calc R U . . .
C538 C 0.3176(3) 0.2069(2) -0.35839(17) 0.1133(17) Uani 1 1 d . U . . .
H53J H 0.352481 0.200244 -0.359844 0.136 Uiso 1 1 calc R U . . .
C539 C 0.2951(2) 0.23634(19) -0.38093(14) 0.0918(15) Uani 1 1 d . U . . .
C540 C 0.3208(2) 0.25812(19) -0.40665(15) 0.0919(14) Uani 1 1 d . U . . .
C541 C 0.3730(3) 0.2542(2) -0.41063(17) 0.1147(16) Uani 1 1 d . U . . .
H54C H 0.392849 0.236640 -0.395412 0.138 Uiso 1 1 calc R U . . .
C542 C 0.3946(3) 0.2746(2) -0.43539(17) 0.1133(16) Uani 1 1 d . U . . .
H54D H 0.429714 0.271712 -0.437513 0.136 Uiso 1 1 calc R U . . .
C543 C 0.3669(2) 0.3002(2) -0.45817(16) 0.1001(15) Uani 1 1 d . U . . .
C544 C 0.3157(2) 0.30416(19) -0.45294(14) 0.0905(14) Uani 1 1 d . U . . .
H54E H 0.295243 0.322586 -0.467082 0.109 Uiso 1 1 calc R U . . .
O503 O 0.3161(4) 0.3782(4) -0.4858(3) 0.164(3) Uani 0.5 1 d . U P E 1
O03E O 0.3229(3) 0.3447(3) -0.5172(2) 0.109(2) Uani 0.5 1 d . U P E 2
C545 C 0.3683(3) 0.3466(3) -0.5072(2) 0.1284(17) Uani 1 1 d . U . . .
C547 C 0.3934(3) 0.3749(2) -0.56561(18) 0.1378(17) Uani 1 1 d D U . . .
H54F H 0.364878 0.365687 -0.574834 0.165 Uiso 1 1 calc R U . . .
C548 C 0.4238(3) 0.3991(2) -0.58648(19) 0.1359(17) Uani 1 1 d D U . . .
H54G H 0.417876 0.404644 -0.610226 0.163 Uiso 1 1 calc R U . . .
C549 C 0.4615(2) 0.4134(2) -0.57024(17) 0.1160(16) Uani 1 1 d D U . . .
C550 C 0.4774(3) 0.4038(2) -0.53900(18) 0.1356(17) Uani 1 1 d D U . . .
H55C H 0.506573 0.412670 -0.530529 0.163 Uiso 1 1 calc R U . . .
C546 C 0.4059(2) 0.3657(2) -0.53270(17) 0.1193(15) Uani 1 1 d D U . . .
C551 C 0.4472(3) 0.3790(2) -0.51868(19) 0.1355(17) Uani 1 1 d D U . . .
H55D H 0.455578 0.371710 -0.495577 0.163 Uiso 1 1 calc R U . . .
C50G C 0.4871(4) 0.4690(3) -0.6097(2) 0.061(3) Uiso 0.5 1 d . . P . .
C51G C 0.5009(3) 0.4355(3) -0.5928(2) 0.052(2) Uiso 0.5 1 d . . P F .
C50H C 0.4666(6) 0.4450(6) -0.6039(5) 0.141(6) Uiso 0.5 1 d . . P . .
C51H C 0.5151(5) 0.4429(4) -0.6148(4) 0.107(4) Uiso 0.5 1 d . . P F .
N510 N 0.86697(16) 0.21867(15) -0.47306(12) 0.0817(12) Uani 1 1 d . U . . .
N511 N 0.79186(15) 0.25841(13) -0.50555(11) 0.0732(10) Uani 1 1 d . U . . .
C552 C 0.9048(2) 0.19434(19) -0.45844(15) 0.0860(15) Uani 1 1 d . U . . .
H55E H 0.897068 0.172761 -0.443457 0.103 Uiso 1 1 calc R U . . .
C553 C 0.9503(2) 0.1991(2) -0.46386(17) 0.1064(17) Uani 1 1 d . U . . .
H55F H 0.975391 0.181942 -0.452243 0.128 Uiso 1 1 calc R U . . .
C554 C 0.9630(3) 0.2289(2) -0.48651(18) 0.1115(18) Uani 1 1 d . U . . .
H55G H 0.996894 0.232456 -0.490171 0.134 Uiso 1 1 calc R U . . .
C555 C 0.9280(2) 0.2532(2) -0.50360(18) 0.1116(16) Uani 1 1 d . U . . .
H55H H 0.935900 0.273810 -0.519571 0.134 Uiso 1 1 calc R U . . .
C556 C 0.8771(2) 0.2454(2) -0.49569(16) 0.0880(14) Uani 1 1 d . U . . .
C557 C 0.8349(2) 0.26890(19) -0.51359(16) 0.0912(13) Uani 1 1 d . U . . .
C558 C 0.8405(2) 0.3025(2) -0.53459(16) 0.1014(14) Uani 1 1 d . U . . .
H55I H 0.872364 0.310724 -0.538988 0.122 Uiso 1 1 calc R U . . .
C559 C 0.7998(2) 0.3236(2) -0.54889(18) 0.1099(13) Uani 1 1 d . U . . .
H55J H 0.803295 0.345590 -0.564545 0.132 Uiso 1 1 calc R U . . .
C560 C 0.7530(2) 0.3128(2) -0.54053(17) 0.0981(13) Uani 1 1 d . U . . .
C561 C 0.7515(2) 0.27891(19) -0.51906(15) 0.0909(13) Uani 1 1 d . U . . .
H56A H 0.720311 0.269861 -0.513705 0.109 Uiso 1 1 calc R U . . .
C566 C 0.55381(19) 0.41532(17) -0.59160(12) 0.0978(15) Uani 1 1 d D U . . .
O04E O 0.6336(6) 0.3016(5) -0.5237(4) 0.1025(19) Uiso 0.25 1 d D U P F 1
O4EE O 0.6438(3) 0.2832(3) -0.5428(2) 0.1110(16) Uiso 0.5 1 d D U P F 1
C62E C 0.6649(4) 0.3185(4) -0.5514(3) 0.1025(18) Uiso 0.5 1 d D U P F 1
N12E N 0.7089(4) 0.3376(3) -0.5489(3) 0.0936(16) Uiso 0.5 1 d . U P F 1
H12H H 0.708629 0.363913 -0.552599 0.112 Uiso 0.5 1 calc R U P G 1
C67E C 0.5452(4) 0.3759(3) -0.59468(19) 0.111(2) Uiso 0.430(4) 1 d D U P F 1
H67A H 0.516639 0.369124 -0.605756 0.133 Uiso 0.430(4) 1 calc R U P F 1
C64E C 0.6294(3) 0.3958(3) -0.56270(13) 0.100(2) Uiso 0.430(4) 1 d D U P F 1
H64A H 0.657937 0.403150 -0.552013 0.120 Uiso 0.430(4) 1 calc R U P F 1
C65E C 0.5950(3) 0.4263(4) -0.57598(18) 0.110(2) Uiso 0.430(4) 1 d D U P F 1
H65C H 0.599694 0.454098 -0.574291 0.132 Uiso 0.430(4) 1 calc R U P F 1
C63E C 0.6234(3) 0.3554(3) -0.56462(13) 0.108(2) Uiso 0.430(4) 1 d D U P F 1
C68E C 0.5804(4) 0.3454(4) -0.5807(2) 0.111(2) Uiso 0.430(4) 1 d D U P F 1
H68C H 0.575165 0.317603 -0.582079 0.133 Uiso 0.430(4) 1 calc R U P F 1
O504 O 0.7324(6) 0.4009(5) -0.5450(4) 0.104(3) Uiso 0.25 1 d . U P F 2
C562 C 0.7053(5) 0.3715(4) -0.5626(4) 0.1032(18) Uiso 0.5 1 d . U P F 2
N512 N 0.7076(4) 0.3295(3) -0.5579(3) 0.0948(16) Uiso 0.5 1 d . U P F 2
H51H H 0.684716 0.314900 -0.564468 0.114 Uiso 0.5 1 calc R U P H 2
C567 C 0.5740(3) 0.3769(3) -0.5992(3) 0.1208(17) Uani 0.570(4) 1 d D U P F 2
H56B H 0.557236 0.360522 -0.613566 0.145 Uiso 0.570(4) 1 calc R U P F 2
C563 C 0.6508(3) 0.3892(3) -0.5755(3) 0.1150(16) Uani 0.570(4) 1 d D U P F 2
C564 C 0.6349(3) 0.4305(3) -0.5710(3) 0.1165(16) Uani 0.570(4) 1 d D U P F 2
H56C H 0.656285 0.448886 -0.563352 0.140 Uiso 0.570(4) 1 calc R U P F 2
C565 C 0.5857(3) 0.4428(3) -0.5786(3) 0.1244(17) Uani 0.570(4) 1 d D U P F 2
H56D H 0.572612 0.470324 -0.575052 0.149 Uiso 0.570(4) 1 calc R U P F 2
C568 C 0.6207(3) 0.3616(3) -0.5855(3) 0.1136(16) Uani 0.570(4) 1 d D U P F 2
H56E H 0.630662 0.333128 -0.583306 0.136 Uiso 0.5702 1 calc R U P F 2
N601 N 0.71142(17) -0.21031(14) -0.75987(12) 0.0822(8) Uani 1 1 d . U . . .
C601 C 0.7470(2) -0.24111(18) -0.74891(15) 0.0844(9) Uani 1 1 d . U . . .
H60A H 0.780574 -0.240290 -0.755906 0.101 Uiso 1 1 calc R U . . .
C602 C 0.7347(2) -0.27296(18) -0.72808(15) 0.0850(10) Uani 1 1 d . U . . .
H60B H 0.759679 -0.293456 -0.720401 0.102 Uiso 1 1 calc R U . . .
C603 C 0.6880(2) -0.27465(19) -0.71895(16) 0.0895(9) Uani 1 1 d . U . . .
H60C H 0.679812 -0.296900 -0.704932 0.107 Uiso 1 1 calc R U . . .
C604 C 0.6488(2) -0.24372(18) -0.72956(15) 0.0880(9) Uani 1 1 d . U . . .
H60D H 0.615072 -0.244844 -0.722933 0.106 Uiso 1 1 calc R U . . .
C605 C 0.6640(2) -0.21209(18) -0.75025(15) 0.0844(9) Uani 1 1 d . U . . .
N602 N 0.64680(17) -0.14961(15) -0.77951(12) 0.0859(8) Uiso 1 1 d . U . . .
N603 N 0.5337(3) -0.0790(2) -0.79877(18) 0.0880(8) Uani 0.6667 1 d . U P I 1
H60H H 0.549670 -0.057667 -0.802458 0.106 Uiso 0.6667 1 calc R U P I 1
C606 C 0.6240(3) -0.1774(3) -0.7593(2) 0.0849(9) Uani 0.6667 1 d . U P I 1
C607 C 0.5749(3) -0.1762(3) -0.7527(2) 0.0882(8) Uani 0.6667 1 d . U P I 1
H60E H 0.562851 -0.196171 -0.737741 0.106 Uiso 0.6667 1 calc R U P I 1
C608 C 0.5413(3) -0.1454(3) -0.7679(2) 0.0869(8) Uani 0.6667 1 d . U P I 1
H60F H 0.506599 -0.146461 -0.767265 0.104 Uiso 0.6667 1 calc R U P I 1
C609 C 0.5621(3) -0.1143(3) -0.7835(2) 0.0867(8) Uani 0.6667 1 d . U P I 1
C610 C 0.6125(3) -0.1160(3) -0.7899(2) 0.0859(8) Uani 0.6667 1 d . U P I 1
H61B H 0.624760 -0.093720 -0.801885 0.103 Uiso 0.6667 1 calc R U P I 1
C612 C 0.4642(2) -0.0347(2) -0.82176(18) 0.0861(8) Uani 0.6667 1 d D U P I 1
C613 C 0.4854(3) 0.00093(16) -0.81970(19) 0.0884(9) Uani 0.6667 1 d D U P I 1
H61C H 0.512735 0.001464 -0.805092 0.106 Uiso 0.6667 1 calc R U P I 1
C614 C 0.4685(2) 0.03587(19) -0.83807(17) 0.0888(9) Uani 0.6667 1 d D U P I 1
H61D H 0.482617 0.060548 -0.836191 0.107 Uiso 0.6667 1 calc R U P I 1
C616 C 0.4083(3) -0.00233(17) -0.86465(19) 0.0896(10) Uani 0.6667 1 d D U P I 1
H61E H 0.382239 -0.003403 -0.880244 0.107 Uiso 0.6667 1 calc R U P I 1
C617 C 0.4273(2) -0.0359(2) -0.84581(17) 0.0901(9) Uani 0.6667 1 d D U P I 1
H61F H 0.414785 -0.061003 -0.849297 0.108 Uiso 0.6667 1 calc R U P I 1
N03F N 0.5395(5) -0.0877(4) -0.8158(4) 0.0869(9) Uiso 0.3333 1 d . U P I 2
H03A H 0.553172 -0.075493 -0.833386 0.104 Uiso 0.3333 1 calc R U P I 2
C06F C 0.6333(7) -0.1844(6) -0.7709(5) 0.0853(10) Uiso 0.3333 1 d . U P I 2
C07F C 0.5788(6) -0.1891(6) -0.7703(5) 0.0865(10) Uiso 0.3333 1 d . U P I 2
H07A H 0.565305 -0.211619 -0.759771 0.104 Uiso 0.3333 1 calc R U P I 2
C08F C 0.5484(7) -0.1546(6) -0.7879(5) 0.0866(9) Uiso 0.3333 1 d . U P I 2
H08A H 0.514643 -0.156075 -0.792819 0.104 Uiso 0.3333 1 calc R U P I 2
C09F C 0.5708(7) -0.1208(6) -0.7967(5) 0.0866(9) Uiso 0.3333 1 d . U P I 2
C10F C 0.6203(7) -0.1211(6) -0.8010(5) 0.0855(9) Uiso 0.3333 1 d . U P I 2
H10M H 0.635362 -0.103759 -0.816854 0.103 Uiso 0.3333 1 calc R U P I 2
C12F C 0.4728(5) -0.0406(3) -0.83171(17) 0.0856(10) Uiso 0.3333 1 d D U P I 2
C13F C 0.4465(4) -0.0141(2) -0.8089(2) 0.0864(11) Uiso 0.3333 1 d D U P I 2
H13J H 0.445866 -0.018192 -0.784584 0.104 Uiso 0.3333 1 calc R U P I 2
C14F C 0.4210(4) 0.0194(3) -0.82595(17) 0.0862(11) Uiso 0.3333 1 d D U P I 2
H14H H 0.395788 0.035119 -0.812946 0.103 Uiso 0.3333 1 calc R U P I 2
C16F C 0.4440(4) -0.0033(2) -0.8790(2) 0.0864(11) Uiso 0.3333 1 d D U P I 2
H16G H 0.432207 -0.004044 -0.901762 0.104 Uiso 0.3333 1 calc R U P I 2
C17F C 0.4753(4) -0.0375(3) -0.86737(18) 0.0862(11) Uiso 0.3333 1 d D U P I 2
H17B H 0.495270 -0.055875 -0.881872 0.103 Uiso 0.3333 1 calc R U P I 2
C611 C 0.4898(2) -0.07497(18) -0.80743(15) 0.0960(8) Uani 1 1 d . U . . .
O601 O 0.46192(19) -0.09836(16) -0.79544(14) 0.1410(17) Uani 1 1 d . U . . .
C615 C 0.42849(17) 0.03226(13) -0.85989(11) 0.0960(10) Uani 1 1 d D U . . .
N604 N 0.00833(17) -0.00125(16) -0.69832(14) 0.1005(15) Uani 1 1 d . U . . .
N605 N 0.08924(18) 0.01144(15) -0.73661(13) 0.0930(13) Uani 1 1 d . U . . .
N606 N 0.17343(18) 0.04370(15) -0.80283(13) 0.0956(12) Uani 1 1 d . U . . .
H60J H 0.170028 0.044124 -0.825827 0.115 Uiso 0.427(3) 1 d R U P J 2
H60I H 0.200088 0.030044 -0.792826 0.115 Uiso 0.573(3) 1 d R U P J 1
C618 C -0.0278(3) -0.0096(2) -0.6777(2) 0.122(2) Uani 1 1 d . U . . .
H61G H -0.022275 -0.028518 -0.659020 0.146 Uiso 1 1 calc R U . . .
C619 C -0.0771(3) 0.0110(2) -0.6844(2) 0.134(2) Uani 1 1 d . U . . .
H61H H -0.102980 0.008524 -0.667856 0.161 Uiso 1 1 calc R U . . .
C620 C -0.0871(3) 0.0334(2) -0.7134(2) 0.131(2) Uani 1 1 d . U . . .
H62A H -0.120076 0.043349 -0.719242 0.158 Uiso 1 1 calc R U . . .
C621 C -0.0478(3) 0.0412(2) -0.7336(2) 0.1256(19) Uani 1 1 d . U . . .
H62B H -0.052444 0.058552 -0.753387 0.151 Uiso 1 1 calc R U . . .
C622 C 0.0018(2) 0.0225(2) -0.72470(18) 0.1029(17) Uani 1 1 d . U . . .
C623 C 0.0442(2) 0.0290(2) -0.74833(17) 0.0965(15) Uani 1 1 d . U . . .
C624 C 0.0422(3) 0.0529(2) -0.77700(18) 0.1115(16) Uani 1 1 d . U . . .
H62C H 0.011246 0.066213 -0.784359 0.134 Uiso 1 1 calc R U . . .
C625 C 0.0844(2) 0.0580(2) -0.79544(17) 0.1011(14) Uani 1 1 d . U . . .
H62D H 0.082967 0.074307 -0.815939 0.121 Uiso 1 1 calc R U . . .
C626 C 0.1281(2) 0.03984(19) -0.78449(16) 0.0884(14) Uani 1 1 d . U . . .
C627 C 0.1290(2) 0.01612(19) -0.75588(16) 0.0910(14) Uani 1 1 d . U . . .
H62E H 0.159854 0.002009 -0.749172 0.109 Uiso 1 1 calc R U . . .
C632 C 0.3325(2) 0.0693(2) -0.86502(16) 0.1082(16) Uani 1 1 d D U . . .
O62' O 0.1416(5) 0.0698(5) -0.8590(4) 0.1042(19) Uiso 0.2867(16) 1 d . U P I 1
O602 O 0.1473(5) 0.0899(5) -0.8419(4) 0.1052(19) Uiso 0.2867(16) 1 d . U P I 1
C628 C 0.1837(3) 0.0625(4) -0.8298(3) 0.0989(17) Uani 0.573(3) 1 d D U P I 1
C630 C 0.2759(3) 0.0670(3) -0.8174(2) 0.1095(18) Uani 0.573(3) 1 d D U P I 1
H63A H 0.268178 0.062892 -0.793656 0.131 Uiso 0.573(3) 1 calc R U P J 1
C634 C 0.2486(3) 0.0656(4) -0.8774(2) 0.1108(19) Uani 0.573(3) 1 d D U P I 1
H63B H 0.222828 0.064291 -0.893175 0.133 Uiso 0.573(3) 1 calc R U P J 1
C629 C 0.2410(3) 0.0630(4) -0.8435(2) 0.0941(18) Uani 0.573(3) 1 d D U P I 1
C631 C 0.3231(3) 0.0774(3) -0.8291(2) 0.1031(19) Uani 0.573(3) 1 d D U P I 1
H63C H 0.345658 0.088389 -0.814800 0.124 Uiso 0.573(3) 1 calc R U P J 1
C633 C 0.2949(3) 0.0701(4) -0.8879(3) 0.111(2) Uani 0.573(3) 1 d D U P I 1
H63D H 0.301892 0.074008 -0.911748 0.133 Uiso 0.573(3) 1 calc R U P J 1
C28F C 0.2114(5) 0.0489(5) -0.7946(3) 0.1039(19) Uiso 0.427(3) 1 d D U P I 2
O02F O 0.2314(5) 0.0259(4) -0.7612(3) 0.141(3) Uiso 0.427(3) 1 d . U P I 2
C29F C 0.2365(5) 0.0638(5) -0.8325(3) 0.102(2) Uiso 0.427(3) 1 d D U P I 2
C33F C 0.3129(5) 0.0241(5) -0.8634(4) 0.095(2) Uiso 0.427(3) 1 d . U P I 2
H33J H 0.331202 -0.000359 -0.871267 0.114 Uiso 0.427(3) 1 calc R U P J 2
C30F C 0.2626(6) 0.0981(5) -0.8452(4) 0.102(2) Uiso 0.427(3) 1 d . U P I 2
H30L H 0.243778 0.123956 -0.848395 0.123 Uiso 0.427(3) 1 calc R U P J 2
C31F C 0.3124(5) 0.0946(5) -0.8528(4) 0.097(2) Uiso 0.427(3) 1 d . U P I 2
H31M H 0.330060 0.116247 -0.846540 0.116 Uiso 0.427(3) 1 calc R U P J 2
C34F C 0.2612(5) 0.0276(5) -0.8475(4) 0.096(2) Uiso 0.427(3) 1 d . U P I 2
H34H H 0.244020 0.004227 -0.847391 0.115 Uiso 0.427(3) 1 calc R U P J 2
C635 C 0.1225(3) 0.4078(3) -1.0820(2) 0.071(2) Uiso 0.5 1 d D U P S 1
H63E H 0.091169 0.419070 -1.073066 0.085 Uiso 0.5 1 calc R U P S 1
C636 C 0.1424(3) 0.4240(3) -1.1123(2) 0.076(2) Uiso 0.5 1 d D U P S 1
H63F H 0.122314 0.442926 -1.126276 0.092 Uiso 0.5 1 calc R U P S 1
C637 C 0.1912(3) 0.4124(3) -1.1218(2) 0.060(2) Uiso 0.5 1 d D U P S 1
H63G H 0.205609 0.424761 -1.141316 0.072 Uiso 0.5 1 calc R U P S 1
C638 C 0.2196(3) 0.3824(3) -1.1023(2) 0.076(2) Uiso 0.5 1 d D U P S 1
H63H H 0.253396 0.374409 -1.108200 0.091 Uiso 0.5 1 calc R U P S 1
C639 C 0.1977(3) 0.3650(3) -1.0750(2) 0.0469(17) Uiso 0.5 1 d D U P S 1
C640 C 0.2229(3) 0.3331(3) -1.0524(2) 0.066(2) Uiso 0.5 1 d D U P S 1
C641 C 0.2702(3) 0.3182(3) -1.0589(2) 0.070(2) Uiso 0.5 1 d D U P S 1
H64B H 0.287907 0.328527 -1.077949 0.085 Uiso 0.5 1 calc R U P S 1
C642 C 0.2938(4) 0.2870(3) -1.0372(2) 0.081(2) Uiso 0.5 1 d D U P S 1
H64C H 0.327608 0.276912 -1.041105 0.097 Uiso 0.5 1 calc R U P S 1
C643 C 0.2671(3) 0.2718(3) -1.0108(3) 0.077(2) Uiso 0.5 1 d D U P S 1
C644 C 0.2185(3) 0.2880(3) -1.0048(2) 0.073(2) Uiso 0.5 1 d D U P S 1
H64D H 0.200629 0.277249 -0.986083 0.087 Uiso 0.5 1 calc R U P S 1
N607 N 0.1489(3) 0.3753(2) -1.06534(19) 0.0695(15) Uani 0.5 1 d D U P S 1
N608 N 0.1945(3) 0.3190(3) -1.0247(2) 0.0755(19) Uiso 0.5 1 d D U P S 1
C35F C 0.1425(3) 0.3987(3) -1.0919(2) 0.076(2) Uiso 0.5 1 d D U P S 2
H35I H 0.107753 0.403792 -1.087770 0.092 Uiso 0.5 1 calc R U P S 2
C36F C 0.1664(3) 0.4204(3) -1.1175(2) 0.066(2) Uiso 0.5 1 d D U P S 2
H36G H 0.148842 0.443301 -1.128689 0.079 Uiso 0.5 1 calc R U P S 2
C39F C 0.2173(3) 0.3587(3) -1.0807(2) 0.072(2) Uiso 0.5 1 d D U P S 2
C37F C 0.2141(3) 0.4089(3) -1.1263(3) 0.077(2) Uiso 0.5 1 d D U P S 2
H37A H 0.229715 0.422899 -1.144418 0.093 Uiso 0.5 1 calc R U P S 2
C38F C 0.2412(3) 0.3756(3) -1.1085(2) 0.075(2) Uiso 0.5 1 d D U P S 2
H38A H 0.274098 0.365531 -1.115358 0.090 Uiso 0.5 1 calc R U P S 2
C40F C 0.2429(4) 0.3272(3) -1.0573(3) 0.0659(19) Uiso 0.5 1 d . U P S 2
C42F C 0.3156(4) 0.2801(4) -1.0398(3) 0.084(2) Uiso 0.5 1 d . U P S 2
H42G H 0.349560 0.269549 -1.041774 0.101 Uiso 0.5 1 calc R U P S 2
C43F C 0.2845(4) 0.2695(4) -1.0170(3) 0.076(2) Uiso 0.5 1 d . U P S 2
C44F C 0.2413(4) 0.2836(3) -1.0118(3) 0.076(2) Uiso 0.5 1 d . U P S 2
H44G H 0.223808 0.272621 -0.992903 0.092 Uiso 0.5 1 calc R U P S 2
C41F C 0.2886(4) 0.3126(4) -1.0632(3) 0.081(2) Uiso 0.5 1 d . U P S 2
H41K H 0.305863 0.322456 -1.082680 0.097 Uiso 0.5 1 calc R U P S 2
N07F N 0.1717(3) 0.3696(2) -1.07275(19) 0.0625(18) Uiso 0.5 1 d D U P S 2
N08F N 0.2159(3) 0.3148(3) -1.0317(2) 0.0644(17) Uiso 0.5 1 d . U P S 2
C649 C 0.3655(2) 0.1199(2) -0.91758(17) 0.0989(16) Uani 1 1 d . U . . .
C646 C 0.3241(3) 0.1772(2) -0.95968(19) 0.1124(15) Uani 1 1 d D U . . .
O603 O 0.3410(4) 0.2030(4) -1.0172(3) 0.167(3) Uiso 0.5 1 d . U P S 1
C645 C 0.3134(5) 0.2146(4) -0.9915(3) 0.103(2) Uiso 0.5 1 d D U P S 1
N609 N 0.2863(3) 0.2404(3) -0.9868(3) 0.090(2) Uiso 0.5 1 d . U P S 1
H60G H 0.274352 0.242622 -0.965518 0.109 Uiso 0.5 1 calc R U P S 1
C647 C 0.3237(5) 0.1915(4) -0.9309(3) 0.100(2) Uiso 0.5 1 d . U P I 1
H64E H 0.314297 0.219515 -0.926788 0.120 Uiso 0.5 1 calc R U P I 1
C648 C 0.3387(4) 0.1624(4) -0.9035(4) 0.098(3) Uiso 0.5 1 d . U P I 1
H64F H 0.333266 0.167910 -0.879750 0.117 Uiso 0.5 1 calc R U P I 1
C650 C 0.3700(5) 0.1115(5) -0.9510(4) 0.111(3) Uiso 0.5 1 d . U P I 1
H65D H 0.383497 0.085736 -0.959369 0.134 Uiso 0.5 1 calc R U P I 1
C651 C 0.3531(4) 0.1444(4) -0.9724(4) 0.098(2) Uiso 0.5 1 d . U P I 1
H65E H 0.361896 0.143756 -0.996239 0.117 Uiso 0.5 1 calc R U P I 1
N09F N 0.3061(4) 0.2385(3) -0.9942(3) 0.088(2) Uiso 0.5 1 d . U P S 2
H09B H 0.337445 0.237599 -0.989041 0.106 Uiso 0.5 1 calc R U P S 2
C45F C 0.2747(4) 0.2063(4) -0.9784(3) 0.107(2) Uiso 0.5 1 d D U P S 2
O3F O 0.2259(4) 0.2051(3) -0.9693(3) 0.144(3) Uiso 0.5 1 d . U P S 2
C47F C 0.3523(4) 0.1839(4) -0.9401(3) 0.087(2) Uiso 0.5 1 d . U P I 2
H47C H 0.359394 0.211186 -0.938572 0.105 Uiso 0.5 1 calc R U P I 2
C48F C 0.3767(5) 0.1551(4) -0.9184(3) 0.100(3) Uiso 0.5 1 d . U P I 2
H48A H 0.402033 0.162136 -0.904181 0.120 Uiso 0.5 1 calc R U P I 2
C50F C 0.3355(5) 0.1037(5) -0.9369(4) 0.113(3) Uiso 0.5 1 d . U P I 2
H50L H 0.333720 0.075265 -0.937144 0.136 Uiso 0.5 1 calc R U P I 2
C51F C 0.3040(5) 0.1338(4) -0.9587(4) 0.112(3) Uiso 0.5 1 d . U P I 2
H51I H 0.275618 0.127884 -0.970428 0.134 Uiso 0.5 1 calc R U P I 2
C60G C 0.3888(4) 0.0577(4) -0.8779(3) 0.076(3) Uiso 0.5 1 d . . P I .
C61G C 0.4035(4) 0.0835(3) -0.9015(3) 0.068(3) Uiso 0.5 1 d . . P I .
C60H C 0.4175(4) 0.0744(3) -0.8844(3) 0.073(3) Uiso 0.5 1 d . . P I .
C61H C 0.3757(5) 0.0881(4) -0.8866(3) 0.090(4) Uiso 0.5 1 d . . P I .
N610 N 0.78239(17) 0.15661(16) -1.07115(12) 0.0942(17) Uani 1 1 d . . . . .
N611 N 0.70869(17) 0.14641(14) -1.02685(10) 0.0796(14) Uani 1 1 d . . . . .
N612 N 0.62281(17) 0.10388(15) -0.96622(11) 0.0839(15) Uani 1 1 d . . . . .
H61J H 0.596498 0.121444 -0.972343 0.101 Uiso 0.4 1 d R U P K 2
H61I H 0.621778 0.079174 -0.956243 0.101 Uiso 0.6 1 d R U P L 1
C652 C 0.8183(3) 0.1661(2) -1.09376(17) 0.117(3) Uani 1 1 d . . . . .
H65F H 0.812573 0.188616 -1.109413 0.140 Uiso 1 1 calc R U . . .
C653 C 0.8666(3) 0.1406(3) -1.0933(3) 0.166(4) Uani 1 1 d . . . . .
H65G H 0.892353 0.145642 -1.109296 0.199 Uiso 1 1 calc R U . . .
C654 C 0.8733(4) 0.1104(3) -1.0702(3) 0.209(5) Uani 1 1 d . . . . .
H65H H 0.904247 0.093846 -1.069273 0.251 Uiso 1 1 calc R U . . .
C655 C 0.8353(3) 0.1030(3) -1.0474(2) 0.154(4) Uani 1 1 d . . . . .
H65I H 0.840477 0.081573 -1.030641 0.185 Uiso 1 1 calc R U . . .
C656 C 0.7904(3) 0.1264(2) -1.04876(18) 0.106(2) Uani 1 1 d . . . . .
C657 C 0.7487(2) 0.11915(18) -1.02420(15) 0.0821(19) Uani 1 1 d . . . . .
C658 C 0.7493(2) 0.0853(2) -1.00404(17) 0.103(2) Uani 1 1 d . . . . .
H65J H 0.777348 0.065263 -1.004129 0.123 Uiso 1 1 calc R U . . .
C659 C 0.7071(2) 0.0805(2) -0.98267(18) 0.107(2) Uani 1 1 d . . . . .
H65K H 0.707187 0.057921 -0.967052 0.128 Uiso 1 1 calc R U . . .
C660 C 0.6664(2) 0.10879(18) -0.98498(14) 0.0846(18) Uani 1 1 d . . . . .
C661 C 0.6694(2) 0.14150(16) -1.00644(13) 0.0760(17) Uani 1 1 d . . . . .
H66C H 0.641936 0.162104 -1.006945 0.091 Uiso 1 1 calc R U . . .
C666 C 0.45949(19) 0.08533(17) -0.90704(13) 0.0847(18) Uani 1 1 d D . . . .
O604 O 0.5907(6) 0.1623(5) -0.9663(4) 0.070(5) Uiso 0.2 1 d . . P I 1
O64' O 0.5700(4) 0.1684(4) -0.9751(3) 0.118(4) Uiso 0.4 1 d . . P I 1
C662 C 0.5880(5) 0.1267(4) -0.9610(3) 0.120(5) Uani 0.6 1 d . . P I 1
C663 C 0.5399(3) 0.1112(2) -0.9415(3) 0.094(4) Uani 0.6 1 d D . P I 1
C664 C 0.5103(4) 0.1376(3) -0.9206(3) 0.123(5) Uani 0.6 1 d D . P I 1
H66D H 0.516539 0.165074 -0.919223 0.148 Uiso 0.6 1 calc R U P I 1
C665 C 0.4730(3) 0.1245(3) -0.9025(2) 0.098(4) Uani 0.6 1 d D . P I 1
H66E H 0.455167 0.141975 -0.886242 0.118 Uiso 0.6 1 calc R U P I 1
C667 C 0.4913(3) 0.0559(2) -0.9232(2) 0.083(3) Uani 0.6 1 d D . P I 1
H66F H 0.486099 0.028042 -0.922312 0.099 Uiso 0.6 1 calc R U P I 1
C668 C 0.5326(4) 0.0696(3) -0.9413(3) 0.187(8) Uani 0.6 1 d D . P I 1
H66G H 0.555454 0.050663 -0.953280 0.224 Uiso 0.6 1 calc R U P I 1
C62F C 0.6154(6) 0.0842(5) -0.9441(4) 0.096(5) Uiso 0.4 1 d . . P I 2
O04F O 0.6484(5) 0.0628(5) -0.9222(4) 0.161(5) Uiso 0.4 1 d . . P I 2
C64F C 0.5437(4) 0.0794(6) -0.8940(3) 0.139(7) Uiso 0.4 1 d D . P I 2
H64G H 0.568643 0.075039 -0.877196 0.167 Uiso 0.4 1 calc R U P I 2
C63F C 0.5570(3) 0.0830(4) -0.9290(2) 0.060(3) Uiso 0.4 1 d D . P I 2
C65F C 0.4938(3) 0.0823(4) -0.8837(3) 0.081(4) Uiso 0.4 1 d D . P I 2
H65L H 0.484743 0.081988 -0.859903 0.097 Uiso 0.4 1 calc R U P I 2
C67F C 0.4720(4) 0.0825(4) -0.9426(3) 0.081(4) Uiso 0.4 1 d D . P I 2
H67B H 0.447596 0.079638 -0.959139 0.097 Uiso 0.4 1 calc R U P I 2
C68F C 0.5211(3) 0.0842(4) -0.9526(3) 0.071(4) Uiso 0.4 1 d D . P I 2
H68D H 0.529683 0.086268 -0.976386 0.085 Uiso 0.4 1 calc R U P I 2
B1 B 0.0420(3) -0.4922(3) -0.07683(19) 0.094(3) Uani 1 1 d . . . . .
F13 F 0.0563(2) -0.52119(18) -0.09810(17) 0.207(3) Uani 1 1 d . . . . .
F14 F 0.0538(2) -0.45515(19) -0.09034(13) 0.180(2) Uani 1 1 d . . . . .
F12 F 0.0765(5) -0.5129(5) -0.0539(4) 0.236(6) Uiso 0.5 1 d . . P M 1
F11 F -0.0021(3) -0.5052(3) -0.0699(2) 0.144(3) Uiso 0.5 1 d . . P M 1
F11' F -0.0091(3) -0.4819(3) -0.0716(2) 0.126(3) Uiso 0.5 1 d . . P M 2
F12' F 0.0610(3) -0.4941(3) -0.0446(2) 0.131(3) Uiso 0.5 1 d . . P M 2
B2 B -0.7338(6) -0.1785(3) 0.2147(2) 0.190(5) Uani 1 1 d . . . . .
F21 F -0.7154(3) -0.1399(2) 0.2204(2) 0.115(2) Uiso 0.5 1 d . . P . .
F22 F -0.7578(3) -0.1687(2) 0.18138(19) 0.110(2) Uiso 0.5 1 d . . P . .
F23 F -0.6836(3) -0.2136(3) 0.2068(2) 0.125(3) Uiso 0.5 1 d . . P . .
F24 F -0.7627(2) -0.18704(19) 0.23621(16) 0.0805(17) Uiso 0.5 1 d . . P . .
F25 F -0.7118(5) -0.1630(4) 0.1879(4) 0.215(5) Uiso 0.5 1 d . . P . .
F26 F -0.6954(3) -0.1619(3) 0.2426(2) 0.142(3) Uiso 0.5 1 d . . P . .
F27 F -0.7809(4) -0.1723(3) 0.2249(3) 0.154(3) Uiso 0.5 1 d . . P . .
F28 F -0.7057(3) -0.2166(2) 0.2116(2) 0.111(2) Uiso 0.5 1 d . . P . .
B3 B 0.9222(3) 0.2081(2) 0.63879(18) 0.085(2) Uani 1 1 d . . . . .
F32 F 0.92511(18) 0.2004(2) 0.67125(13) 0.199(3) Uani 1 1 d . . . . .
F33 F 0.96401(13) 0.19748(13) 0.62146(11) 0.1270(15) Uani 1 1 d . . . . .
F34 F 0.88472(13) 0.19085(12) 0.62533(10) 0.1174(13) Uani 1 1 d . . . . .
F31 F 0.9008(3) 0.2477(3) 0.6450(2) 0.134(3) Uiso 0.5 1 d . . P . .
F31' F 0.9122(4) 0.2510(3) 0.6292(3) 0.156(4) Uiso 0.5 1 d . . P . .
B4 B 0.8450(4) -0.6105(3) -0.0620(3) 0.164(3) Uani 1 1 d D U . . .
F41 F 0.8238(4) -0.6346(4) -0.0789(3) 0.197(3) Uiso 0.5 1 d D U P . .
F42 F 0.8377(4) -0.6176(4) -0.0268(3) 0.184(3) Uiso 0.5 1 d D U P . .
F43 F 0.7915(4) -0.6069(4) -0.0606(3) 0.194(3) Uiso 0.5 1 d D U P . .
F44 F 0.8759(4) -0.6315(3) -0.0832(3) 0.161(3) Uiso 0.5 1 d D U P . .
F45 F 0.8585(4) -0.5741(3) -0.0572(3) 0.174(3) Uiso 0.5 1 d D U P . .
F46 F 0.8499(5) -0.5742(4) -0.0722(3) 0.199(3) Uiso 0.5 1 d D U P . .
F47 F 0.8005(4) -0.6010(4) -0.0827(3) 0.208(3) Uiso 0.5 1 d D U P . .
F48 F 0.8593(4) -0.6336(4) -0.0337(3) 0.189(3) Uiso 0.5 1 d D U P . .
B5 B 1.0250(4) 0.7945(6) 1.1594(5) 0.463(9) Uani 1 1 d . . . . .
F51 F 0.9823(4) 0.8112(4) 1.1520(3) 0.189(4) Uiso 0.5 1 d . . P . .
F52 F 0.9905(3) 0.7880(3) 1.1531(2) 0.126(3) Uiso 0.5 1 d . . P . .
F53 F 1.0221(3) 0.7954(2) 1.19792(18) 0.102(2) Uiso 0.5 1 d . . P . .
F54 F 1.0607(3) 0.8275(2) 1.15447(19) 0.104(2) Uiso 0.5 1 d . . P . .
F55 F 0.9998(4) 0.8464(3) 1.1781(3) 0.156(3) Uiso 0.5 1 d . . P . .
F56 F 1.0576(4) 0.8132(4) 1.1413(3) 0.178(4) Uiso 0.5 1 d . . P . .
F57 F 1.0427(3) 0.7793(2) 1.1937(2) 0.111(2) Uiso 0.5 1 d . . P . .
F58 F 1.0342(11) 0.7890(9) 1.1190(8) 0.443(15) Uiso 0.5 1 d . . P . .
B6 B -0.8687(3) -0.7245(3) 0.7159(2) 0.111(3) Uani 1 1 d . . . . .
F61 F -0.8476(2) -0.76893(18) 0.71428(15) 0.0714(16) Uiso 0.5 1 d . . P . .
F62 F -0.8573(4) -0.7579(3) 0.7297(3) 0.169(4) Uiso 0.5 1 d . . P . .
F63 F -0.9132(3) -0.7226(3) 0.7115(2) 0.133(3) Uiso 0.5 1 d . . P . .
F64 F -0.8419(3) -0.7100(2) 0.6894(2) 0.111(2) Uiso 0.5 1 d . . P . .
F65 F -0.8921(3) -0.7169(3) 0.6846(2) 0.130(3) Uiso 0.5 1 d . . P . .
F66 F -0.8426(4) -0.6952(3) 0.7222(3) 0.159(3) Uiso 0.5 1 d . . P . .
F67 F -0.9120(6) -0.7093(5) 0.7369(5) 0.273(7) Uiso 0.5 1 d . . P . .
F68 F -0.8559(3) -0.7117(2) 0.7459(2) 0.117(2) Uiso 0.5 1 d . . P . .
B8 B -0.3605(3) -0.8676(4) 0.5942(3) 0.098(5) Uiso 0.5 1 d D . P . .
F81 F -0.3395(11) -0.8930(8) 0.5670(6) 0.268(14) Uiso 0.25 1 d D . P . .
F82 F -0.3079(4) -0.8774(4) 0.5968(4) 0.100(4) Uiso 0.25 1 d D . P . .
F83 F -0.3264(3) -0.8506(3) 0.6171(2) 0.052(3) Uiso 0.25 1 d D . P . .
F84 F -0.3981(5) -0.8862(4) 0.5791(4) 0.103(4) Uiso 0.25 1 d D . P . .
F85 F -0.3878(8) -0.8418(6) 0.6169(5) 0.195(9) Uiso 0.25 1 d D . P . .
F86 F -0.4141(4) -0.8654(4) 0.5918(3) 0.083(3) Uiso 0.25 1 d D . P . .
F87 F -0.3169(2) -0.8599(2) 0.61339(16) 0.0132(15) Uiso 0.25 1 d D . P . .
F88 F -0.3246(10) -0.8405(9) 0.5849(11) 0.37(2) Uiso 0.25 1 d D . P . .
O10 O 0.6858(3) 0.4558(2) -0.7545(2) 0.092(2) Uiso 0.5 1 d . . P N 1
O11 O 0.7028(6) 0.4635(5) -0.7219(4) 0.218(6) Uiso 0.5 1 d . . P N 1
B12 B -0.5386(6) -0.8175(5) 0.5266(4) 0.096(4) Uiso 0.5 1 d . U P O 2
F121 F -0.4882(5) -0.8216(5) 0.5484(4) 0.244(5) Uiso 0.5 1 d . U P O 2
F122 F -0.5680(8) -0.7898(7) 0.5060(6) 0.363(9) Uiso 0.5 1 d . U P O 2
F123 F -0.5593(7) -0.8356(6) 0.5395(5) 0.311(7) Uiso 0.5 1 d . U P O 2
F124 F -0.4907(5) -0.8157(4) 0.5257(4) 0.224(5) Uiso 0.5 1 d . U P O 2
B13 B 0.7258(9) 0.4674(4) -0.6357(4) 0.30(2) Uiso 0.5 1 d D . P . .
F131 F 0.7209(3) 0.4997(3) -0.6620(2) 0.132(3) Uiso 0.5 1 d D . P . .
F132 F 0.7326(3) 0.4298(3) -0.6131(2) 0.127(3) Uiso 0.5 1 d D . P . .
F133 F 0.7593(9) 0.4550(10) -0.6105(6) 0.248(12) Uiso 0.25 1 d D . P . .
F134 F 0.7217(8) 0.4690(7) -0.6712(4) 0.170(8) Uiso 0.25 1 d D . P . .
F135 F 0.7466(11) 0.4969(8) -0.6561(7) 0.278(15) Uiso 0.25 1 d D . P . .
F136 F 0.7498(12) 0.4290(7) -0.6352(10) 0.303(17) Uiso 0.25 1 d D . P . .
Br1 Br 0.62402(11) 0.00161(9) -0.91167(7) 0.1048(9) Uani 0.25 1 d . U P P 1
Br2 Br 0.61206(18) 0.09845(13) -0.69860(10) 0.1641(15) Uani 0.25 1 d . U P P 1
Br3 Br 0.60977(11) -0.00922(9) -0.76562(7) 0.0993(9) Uani 0.25 1 d . U P P 1
Br4 Br 0.64968(14) 0.25203(10) -0.75290(10) 0.1386(12) Uani 0.25 1 d . U P P 1
O6Y O 0.6060(5) -0.0356(5) -0.8432(4) 0.080(4) Uiso 0.25 1 d . U P P 1
O5Y O 0.6144(6) 0.0749(6) -0.7731(5) 0.1088(16) Uiso 0.25 1 d . U P P 1
O4Y O 0.6067(8) 0.2037(6) -0.7102(5) 0.167(5) Uiso 0.25 1 d D U P P 1
C1Y C 0.6160(9) 0.0018(3) -0.83837(17) 0.1110(18) Uiso 0.25 1 d D U P P 1
C2Y C 0.6218(8) 0.0248(2) -0.8685(2) 0.1085(17) Uiso 0.25 1 d D U P P 1
C3Y C 0.6224(9) 0.0667(2) -0.8668(2) 0.1104(16) Uiso 0.25 1 d D U P P 1
H3YA H 0.625592 0.082419 -0.887349 0.132 Uiso 0.25 1 calc R U P P 1
C4Y C 0.6183(8) 0.0857(3) -0.83510(18) 0.1080(16) Uiso 0.25 1 d D U P P 1
C5Y C 0.6066(8) 0.0635(2) -0.8058(2) 0.1112(16) Uiso 0.25 1 d D U P P 1
C6Y C 0.6133(10) 0.0212(2) -0.8069(2) 0.1110(17) Uiso 0.25 1 d D U P P 1
C7Y C 0.6249(10) 0.1274(9) -0.8335(7) 0.1098(16) Uiso 0.25 1 d . U P P 1
C8Y C 0.6317(7) 0.1470(2) -0.7961(2) 0.1127(16) Uiso 0.25 1 d D U P P 1
C9Y C 0.6227(7) 0.1209(3) -0.76846(18) 0.1089(16) Uiso 0.25 1 d D U P P 1
C10Y C 0.6230(8) 0.1385(2) -0.7361(2) 0.1126(17) Uiso 0.25 1 d D U P P 1
C11Y C 0.6263(5) 0.1798(2) -0.7316(2) 0.1142(18) Uiso 0.25 1 d D U P P 1
C12Y C 0.6494(5) 0.1977(3) -0.75950(18) 0.1127(17) Uiso 0.25 1 d D U P P 1
C13Y C 0.6381(6) 0.1878(2) -0.7927(2) 0.1122(16) Uiso 0.25 1 d D U P P 1
H13K H 0.634934 0.207021 -0.811302 0.135 Uiso 0.25 1 calc R U P P 1
C14Y C 0.6246(3) 0.1575(4) -0.8588(2) 0.1126(16) Uiso 0.25 1 d D U P P 1
C15Y C 0.5850(3) 0.1826(4) -0.8727(2) 0.1127(16) Uiso 0.25 1 d D U P P 1
C16Y C 0.5934(3) 0.2013(4) -0.9045(2) 0.1129(18) Uiso 0.25 1 d D U P P 1
H16H H 0.566196 0.215916 -0.916028 0.136 Uiso 0.25 1 calc R U P P 1
C17Y C 0.6405(3) 0.1993(3) -0.9198(3) 0.1127(18) Uiso 0.25 1 d D U P P 1
H17C H 0.647750 0.217663 -0.937964 0.135 Uiso 0.25 1 calc R U P P 1
C18Y C 0.6765(3) 0.1695(3) -0.9077(2) 0.1112(17) Uiso 0.25 1 d D U P P 1
H18B H 0.706472 0.163376 -0.920632 0.133 Uiso 0.25 1 calc R U P P 1
C19Y C 0.6694(3) 0.1485(4) -0.8767(2) 0.1110(16) Uiso 0.25 1 d D U P P 1
H19B H 0.694444 0.128600 -0.868150 0.133 Uiso 0.25 1 calc R U P P 1
O2YY O 0.5367(6) 0.1563(5) -0.8315(4) 0.139(4) Uiso 0.25 1 d D U P P 1
O1YY O 0.4772(4) 0.1861(6) -0.8520(5) 0.115(4) Uiso 0.25 1 d D U P P 1
C1YY C 0.5300(3) 0.1807(6) -0.8586(4) 0.1135(16) Uiso 0.25 1 d D U P P 1
O7Z O -0.6344(3) -0.1963(3) -0.2290(2) 0.108(3) Uiso 0.5 1 d . . P Q 2
O2Z O 0.6085(4) -0.0178(4) -0.8009(3) 0.158(4) Uiso 0.5 1 d . . P R 2
C853 C 0.4678(3) 0.1356(2) -0.80006(18) 0.0336(18) Uiso 0.5 1 d D . P S 2
C852 C 0.4057(5) 0.1629(4) -0.8114(4) 0.104(4) Uiso 0.5 1 d . . P S 2
O850 O 0.4369(9) 0.1282(8) -0.7872(6) 0.323(11) Uiso 0.5 1 d . . P S 2
C851 C 0.3773(4) 0.1828(4) -0.8200(3) 0.079(3) Uiso 0.5 1 d . . P S 2
C854 C 0.4682(3) 0.1781(2) -0.84002(18) 0.0306(17) Uiso 0.5 1 d D . P T 2
N760 N -0.8284(3) 0.1956(3) -0.0797(2) 0.085(3) Uiso 0.5 1 d . . P U 1
O760 O -0.8255(3) 0.2380(2) -0.12562(19) 0.085(2) Uiso 0.5 1 d . . P U 1
C761 C -0.8191(6) 0.1880(5) -0.0419(4) 0.137(6) Uiso 0.5 1 d . . P U 1
C762 C -0.8514(6) 0.1671(5) -0.0969(4) 0.127(5) Uiso 0.5 1 d . . P U 1
C763 C -0.8162(5) 0.2328(4) -0.0936(4) 0.105(4) Uiso 0.5 1 d . . P U 1
O700 O 0.1241(3) 0.1197(3) -0.7332(2) 0.110(3) Uiso 0.5 1 d D . P V 1
C701 C 0.1783(5) 0.1803(5) -0.8006(4) 0.163(7) Uiso 0.5 1 d D . P V 1
N700 N 0.1340(5) 0.1572(4) -0.7788(3) 0.173(6) Uiso 0.5 1 d D . P V 1
C703 C 0.1569(4) 0.1318(4) -0.7525(3) 0.105(4) Uiso 0.5 1 d D . P V 1
C702 C 0.0864(2) 0.17913(18) -0.79040(15) 0.1190(19) Uiso 0.5 1 d D . P V 1
O33W O 0.0864(2) 0.17913(18) -0.79040(15) 0.1190(19) Uiso 0.5 1 d . . P V 1
O1W O 0.1690(4) 0.1064(3) -0.7214(3) 0.135(3) Uiso 0.5 1 d . . P W 2
O720 O 0.3436(3) 0.6211(3) -0.6718(2) 0.118(3) Uiso 0.5 1 d D . P . .
N720 N 0.4225(4) 0.6158(3) -0.6957(3) 0.131(4) Uiso 0.5 1 d D . P . .
C721 C 0.4652(6) 0.6443(6) -0.7018(6) 0.231(11) Uiso 0.5 1 d D . P . .
C722 C 0.4313(7) 0.5763(4) -0.7151(5) 0.182(8) Uiso 0.5 1 d D . P . .
C723 C 0.3811(5) 0.6359(5) -0.6777(4) 0.161(7) Uiso 0.5 1 d D . P . .
C732 C 0.7021(4) 0.0707(4) -0.6890(3) 0.092(4) Uiso 0.5 1 d . U P X 2
C731 C 0.7866(4) 0.0303(4) -0.6948(3) 0.095(4) Uiso 0.5 1 d . U P X 2
O730 O 0.7168(4) 0.0003(3) -0.7579(3) 0.140(4) Uiso 0.5 1 d . U P X 2
C733 C 0.7164(7) 0.0246(7) -0.7344(6) 0.173(6) Uiso 0.5 1 d . U P X 2
N730 N 0.7289(4) 0.0416(4) -0.7068(3) 0.126(4) Uiso 0.5 1 d . U P X 2
O3W O 0.7506(4) -0.0035(4) -0.7545(3) 0.144(4) Uiso 0.5 1 d . . P X 2
O770 O 1.0549(4) 0.1393(3) -0.4713(3) 0.143(4) Uiso 0.5 1 d D . P . .
N770 N 1.0779(7) 0.1144(6) -0.5115(6) 0.45(2) Uiso 0.5 1 d D . P . .
C771 C 1.0353(6) 0.0863(5) -0.5075(5) 0.179(8) Uiso 0.5 1 d D . P . .
C772 C 1.1185(5) 0.1003(5) -0.4835(4) 0.160(7) Uiso 0.5 1 d D . P . .
C773 C 1.0548(7) 0.1587(4) -0.5013(4) 0.174(8) Uiso 0.5 1 d D . P . .
O780 O 0.5790(7) 0.5375(7) -0.7882(6) 0.188(10) Uiso 0.25 1 d D . P Y 2
O781 O 0.5647(7) 0.5769(9) -0.7962(8) 0.205(12) Uiso 0.25 1 d D . P Y 2
N780 N 0.6598(4) 0.5344(3) -0.8074(3) 0.131(4) Uiso 0.5 1 d D . P Y 2
C781 C 0.6700(5) 0.4953(3) -0.7898(3) 0.100(4) Uiso 0.5 1 d D . P Y 2
C782 C 0.6866(5) 0.5594(5) -0.8299(4) 0.139(6) Uiso 0.5 1 d D . P Y 2
C783 C 0.6048(5) 0.5605(5) -0.8031(5) 0.195(9) Uiso 0.5 1 d D . P Y 2
N790 N 0.0029(3) 0.3348(2) -0.2121(2) 0.066(2) Uiso 0.5 1 d D . P . .
O790 O 0.0074(5) 0.3820(4) -0.2541(4) 0.210(6) Uiso 0.5 1 d D . P . .
C791 C -0.0481(5) 0.3574(5) -0.2059(4) 0.142(6) Uiso 0.5 1 d D . P . .
C792 C 0.0254(5) 0.2982(4) -0.1976(4) 0.116(5) Uiso 0.5 1 d D . P . .
C793 C 0.0285(5) 0.3532(4) -0.2408(4) 0.141(6) Uiso 0.5 1 d D . P . .
N810 N -0.8065(4) -0.3659(4) -0.1638(3) 0.142(5) Uiso 0.5 1 d D . P Z 1
O810 O -0.8280(3) -0.3959(3) -0.2097(2) 0.118(3) Uiso 0.5 1 d D . P Z 1
C812 C -0.7667(5) -0.3537(5) -0.1394(4) 0.144(6) Uiso 0.5 1 d D . P Z 1
C811 C -0.8602(5) -0.3561(7) -0.1517(5) 0.199(9) Uiso 0.5 1 d D . P Z 1
C813 C -0.7934(4) -0.3898(4) -0.1931(3) 0.115(5) Uiso 0.5 1 d D . P Z 1
O820 O 0.9297(7) -0.1487(4) -0.6560(8) 0.388(14) Uiso 0.5 1 d D . P . .
C821 C 0.9419(4) -0.1849(5) -0.6775(3) 0.116(5) Uiso 0.5 1 d D . P . .
C822 C 0.8974(5) -0.1811(5) -0.6536(4) 0.170(7) Uiso 0.5 1 d D . P . .
C823 C 0.9217(7) -0.1039(4) -0.6559(3) 0.160(7) Uiso 0.5 1 d D . P . .
C824 C 0.9251(4) -0.0992(4) -0.6930(2) 0.084(3) Uiso 0.5 1 d D . P . .
C832 C -0.9758(5) -0.6129(5) -0.1346(4) 0.100(4) Uiso 0.5 1 d . . P A 2
O830 O -1.0008(3) -0.5947(2) -0.1285(2) 0.088(2) Uiso 0.5 1 d . . P A 2
C831 C -0.9623(5) -0.6231(5) -0.1338(4) 0.104(4) Uiso 0.5 1 d . . P A 2
C833 C -1.0353(5) -0.5759(5) -0.1234(4) 0.108(4) Uiso 0.5 1 d . . P A 2
C834 C -1.0511(5) -0.5587(4) -0.1192(3) 0.097(4) Uiso 0.5 1 d . . P A 2
O870 O 0.3867(4) 0.4586(4) -0.4352(3) 0.184(5) Uiso 0.5 1 d D U P B 2
C872 C 0.3747(8) 0.3844(6) -0.3978(5) 0.224(8) Uiso 0.5 1 d D U P B 2
C871 C 0.3161(7) 0.4051(6) -0.4527(4) 0.215(8) Uiso 0.5 1 d D U P B 2
N870 N 0.3499(5) 0.4169(4) -0.4204(3) 0.154(4) Uiso 0.5 1 d D U P B 2
C873 C 0.3409(4) 0.4599(3) -0.4230(3) 0.100(4) Uiso 0.5 1 d D U P B 2
O4W O 0.3276(3) 0.4434(3) -0.4381(3) 0.119(3) Uiso 0.5 1 d . . P C 1
N960 N 0.3145(4) -0.0469(3) -0.7729(3) 0.122(4) Uiso 0.5 1 d D . P D 1
O960 O 0.3661(6) -0.0056(8) -0.7536(7) 0.189(10) Uiso 0.25 1 d D . P D 1
O961 O 0.2275(4) -0.0377(4) -0.7834(3) 0.067(4) Uiso 0.25 1 d D . P D 1
C961 C 0.2660(4) -0.0597(4) -0.7849(4) 0.124(5) Uiso 0.5 1 d D . P D 1
C962 C 0.3579(7) -0.0812(6) -0.7699(7) 0.248(12) Uiso 0.5 1 d D . P D 1
C963 C 0.3233(4) -0.0084(3) -0.7595(3) 0.103(4) Uiso 0.5 1 d D . P D 1
O900 O 0.2748(4) 0.4805(4) -0.8264(3) 0.155(4) Uiso 0.5 1 d . . P E 1
C901 C 0.2587(5) 0.5432(4) -0.8787(4) 0.111(4) Uiso 0.5 1 d . . P E 1
C902 C 0.2646(7) 0.5092(6) -0.8501(5) 0.164(7) Uiso 0.5 1 d . . P E 1
C903 C 0.2513(9) 0.4387(8) -0.8275(6) 0.203(9) Uiso 0.5 1 d . . P E 1
C904 C 0.2113(10) 0.4225(9) -0.8412(7) 0.236(11) Uiso 0.5 1 d . . P E 1
C861 C 0.4179(2) 0.3397(2) -1.01421(17) 0.144(2) Uiso 0.5 1 d D U P F 1
O861 O 0.4179(2) 0.3397(2) -1.01421(17) 0.144(2) Uiso 0.5 1 d . U P F 1
O860 O 0.3907(4) 0.3154(3) -0.9737(3) 0.152(3) Uiso 0.5 1 d D U P F 1
C864 C 0.4303(7) 0.2700(6) -0.9206(3) 0.166(6) Uiso 0.5 1 d D U P F 1
C863 C 0.4281(6) 0.2876(5) -0.9562(3) 0.169(4) Uiso 0.5 1 d D U P F 1
C862 C 0.3680(5) 0.3503(5) -0.9959(4) 0.173(4) Uiso 0.5 1 d D U P F 1
O910 O 0.2488(5) 0.5233(5) -0.7237(4) 0.195(5) Uiso 0.5 1 d . . P . .
C911 C 0.3002(5) 0.5416(5) -0.7711(4) 0.117(5) Uiso 0.5 1 d . . P . .
C912 C 0.29543(11) 0.52795(10) -0.73723(8) 0.0428(8) Uiso 0.5 1 d . . P . .
C913 C 0.2271(4) 0.4996(4) -0.6872(3) 0.087(3) Uiso 0.5 1 d . . P . .
C914 C 0.2034(4) 0.4809(3) -0.6575(3) 0.073(3) Uiso 0.5 1 d . . P . .
O30W O 0.2057(4) 0.5212(4) -0.7084(3) 0.150(4) Uiso 0.5 1 d . . P . .
O31W O 0.1490(5) 0.4767(5) -0.6433(4) 0.199(6) Uiso 0.5 1 d . . P . .
O1G O 0.29543(11) 0.52795(10) -0.73723(8) 0.0428(8) Uiso 0.5 1 d . . P . .
O8G O 0.2911(2) 0.5796(2) -0.83209(17) 0.0714(19) Uiso 0.5 1 d . . P . .
O3G O -0.4625(2) -1.03338(14) 0.02366(12) 0.1261(18) Uani 1 1 d . . . . .
O4G O 0.60909(15) -0.07640(13) -0.26050(11) 0.1029(14) Uani 1 1 d . . . . .
O5G O 0.54921(18) -0.46207(16) -0.25524(12) 0.1237(18) Uani 1 1 d . . . . .
O6G O 0.27996(17) 0.22391(16) -0.83266(14) 0.1345(19) Uani 1 1 d . . . . .
O7G O 0.4943(2) -0.0007(2) -0.51026(11) 0.130(2) Uani 1 1 d . . . . .
O71 O 0.4887(6) -0.2439(6) -0.6556(5) 0.236(7) Uiso 0.5 1 d . . P . .
O73 O 0.5014(3) -0.2356(3) -0.6657(2) 0.092(2) Uiso 0.5 1 d . . P . .
O91 O 0.8427(4) -0.4969(3) -0.5750(3) 0.141(4) Uiso 0.5 1 d . . P . .
O5W O 0.2462(2) 0.0996(2) -0.02774(17) 0.0667(18) Uiso 0.5 1 d . . P . .
O6W O 0.9720(4) -0.6192(4) -0.3892(3) 0.145(4) Uiso 0.5 1 d . . P . .
O7W O 0.4722(8) 0.6769(7) -0.5293(6) 0.303(10) Uiso 0.5 1 d . . P . .
O8W O 0.5105(6) 0.6914(5) -0.5308(4) 0.205(6) Uiso 0.5 1 d . . P . .
O9W O -0.2320(3) -0.0203(3) -0.3758(2) 0.110(3) Uiso 0.5 1 d . . P . .
O10W O 0.5019(4) 0.4979(4) -0.4920(2) 0.092(2) Uiso 0.5 1 d . . P G 1
O10' O 0.4834(5) 0.4708(4) -0.4725(4) 0.186(5) Uiso 0.5 1 d . . P H 2
O11W O 0.6401(4) 0.3574(4) -0.8229(3) 0.152(4) Uiso 0.5 1 d . . P . .
O12W O 0.4865(3) -0.3252(3) -0.3411(2) 0.118(3) Uiso 0.5 1 d . . P . .
O13W O 0.7704(6) 0.3659(5) 0.5471(4) 0.224(6) Uiso 0.5 1 d . . P . .
O14W O 0.6591(4) 0.7087(4) -0.8050(3) 0.160(4) Uiso 0.5 1 d . . P . .
O15W O 0.6573(7) 0.6941(6) -0.8260(5) 0.181(8) Uiso 0.3333 1 d . . P . .
O16W O 0.2481(10) 0.0866(9) -0.0235(7) 0.363(13) Uiso 0.5 1 d . . P . .
O17W O -0.4600(5) -0.1627(5) 0.0130(4) 0.210(6) Uiso 0.5 1 d . . P . .
O18W O 0.9669(7) -0.5973(6) -0.3821(5) 0.272(9) Uiso 0.5 1 d . . P . .
O19W O 0.8527(7) -0.1539(6) -0.6391(5) 0.255(8) Uiso 0.5 1 d . . P . .
O4L O 0.7748(6) 0.2283(5) -0.6041(4) 0.220(6) Uiso 0.5 1 d . . P . .
O20W O -0.3233(3) -0.9432(3) 0.5285(3) 0.115(3) Uiso 0.5 1 d . . P . .
O21W O -0.3231(3) -0.9586(3) 0.5399(3) 0.118(3) Uiso 0.5 1 d . . P . .
O22W O -0.5130(8) -1.0711(7) 0.2923(6) 0.264(10) Uiso 0.4167 1 d . . P . .
O1 O -0.36169(17) -0.93211(15) -0.06777(12) 0.0356(12) Uiso 0.5 1 d . . P I 1
O2 O -0.37543(19) -0.97795(17) -0.03980(14) 0.0490(14) Uiso 0.5 1 d . . P J 2
O23W O 0.34933(19) 0.35154(17) -0.35870(14) 0.148(2) Uani 1 1 d . . . . .
O92 O 0.9319(5) -0.4568(5) -0.5714(4) 0.192(5) Uiso 0.5 1 d . . P K 1
O24W O 0.0272(5) 0.3907(4) -0.8333(3) 0.180(5) Uiso 0.5 1 d . . P L 1
O25W O -0.23064(17) -0.07627(15) -0.28210(12) 0.0341(12) Uiso 0.5 1 d . . P M 1
O26W O -0.4807(7) -1.0977(6) 0.3087(5) 0.259(8) Uiso 0.5 1 d . . P N 1
O27W O 0.8846(4) -0.5005(4) -0.5823(3) 0.149(4) Uiso 0.5 1 d . . P O 2
O2L O 0.26116(17) 0.31478(15) -0.91711(12) 0.0349(12) Uiso 0.5 1 d . . P P 2
O28W O 0.0845(3) 0.4196(2) -0.8723(2) 0.091(2) Uiso 0.5 1 d . . P Q 2
O710 O -0.1619(7) 0.0993(6) -0.1780(5) 0.114(6) Uiso 0.25 1 d . . P R 2
O711 O -0.0896(6) 0.0619(5) -0.1804(4) 0.096(5) Uiso 0.25 1 d . . P R 2
C713 C -0.1441(5) 0.1141(5) -0.1679(4) 0.112(5) Uiso 0.5 1 d . . P R 2
N710 N -0.1510(8) 0.0609(7) -0.1561(6) 0.228(8) Uiso 0.5 1 d . . P R 2
C712 C -0.1303(5) 0.0732(5) -0.1742(4) 0.108(4) Uiso 0.5 1 d . . P R 2
C711 C -0.1737(7) 0.0601(6) -0.1871(5) 0.168(7) Uiso 0.5 1 d . . P R 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N401 Zn1 N505 165.10(13) . . ?
N401 Zn1 N305 95.09(12) . . ?
N505 Zn1 N305 95.33(12) . . ?
N401 Zn1 N304 98.51(13) . . ?
N505 Zn1 N304 94.31(13) . . ?
N305 Zn1 N304 76.07(13) . . ?
N401 Zn1 N504 94.77(12) . . ?
N505 Zn1 N504 76.70(12) . . ?
N305 Zn1 N504 166.97(12) . . ?
N304 Zn1 N504 94.06(13) . . ?
N401 Zn1 N402 75.85(12) . . ?
N505 Zn1 N402 92.41(12) . . ?
N305 Zn1 N402 96.47(12) . . ?
N304 Zn1 N402 170.37(12) . . ?
N504 Zn1 N402 94.18(12) . . ?
N307 Zn2 N502 165.69(14) . . ?
N307 Zn2 N204 94.93(12) . . ?
N502 Zn2 N204 95.88(12) . . ?
N307 Zn2 N501 93.86(15) . . ?
N502 Zn2 N501 75.85(14) . . ?
N204 Zn2 N501 95.18(11) . . ?
N307 Zn2 N308 75.85(13) . . ?
N502 Zn2 N308 94.97(13) . . ?
N204 Zn2 N308 166.40(12) . . ?
N501 Zn2 N308 95.40(14) . . ?
N307 Zn2 N205 92.99(11) . . ?
N502 Zn2 N205 98.54(11) . . ?
N204 Zn2 N205 77.11(15) . . ?
N501 Zn2 N205 170.11(10) . . ?
N308 Zn2 N205 93.19(10) . . ?
N201 Zn3 N105 94.23(14) . . ?
N201 Zn3 N510 97.13(12) . . ?
N105 Zn3 N510 167.47(13) . . ?
N201 Zn3 N202 76.20(14) . . ?
N105 Zn3 N202 93.69(15) . . ?
N510 Zn3 N202 94.12(13) . . ?
N201 Zn3 N511 168.13(11) . . ?
N105 Zn3 N511 94.15(11) . . ?
N510 Zn3 N511 75.43(16) . . ?
N202 Zn3 N511 94.88(12) . . ?
N201 Zn3 N104 95.54(15) . . ?
N105 Zn3 N104 75.24(15) . . ?
N510 Zn3 N104 98.36(13) . . ?
N202 Zn3 N104 165.84(16) . . ?
N511 Zn3 N104 94.72(12) . . ?
N210 Zn4 N602 87.63(19) . . ?
N210 Zn4 N101 103.2(2) . . ?
N602 Zn4 N101 166.13(13) . . ?
N210 Zn4 N102 170.9(2) . . ?
N602 Zn4 N102 93.09(13) . . ?
N101 Zn4 N102 77.63(16) . . ?
N210 Zn4 N601 92.51(18) . . ?
N602 Zn4 N601 75.54(18) . . ?
N101 Zn4 N601 95.08(12) . . ?
N102 Zn4 N601 96.45(12) . . ?
N210 Zn4 N211 79.4(2) . . ?
N602 Zn4 N211 95.45(18) . . ?
N101 Zn4 N211 95.1(2) . . ?
N102 Zn4 N211 91.51(19) . . ?
N601 Zn4 N211 168.24(17) . . ?
N602 Zn4 N11B 101.8(4) . . ?
N101 Zn4 N11B 89.0(4) . . ?
N102 Zn4 N11B 92.8(3) . . ?
N601 Zn4 N11B 170.5(3) . . ?
N602 Zn4 N10B 100.8(3) . . ?
N101 Zn4 N10B 90.7(4) . . ?
N102 Zn4 N10B 161.0(3) . . ?
N601 Zn4 N10B 99.5(3) . . ?
N11B Zn4 N10B 71.8(4) . . ?
N310 Zn5 N311 84.1(2) . . ?
N310 Zn5 N208 175.4(2) . . ?
N311 Zn5 N208 95.11(16) . . ?
N310 Zn5 N611 88.8(2) . . ?
N311 Zn5 N611 93.97(12) . . ?
N208 Zn5 N611 95.76(17) . . ?
N310 Zn5 N610 89.41(17) . . ?
N311 Zn5 N610 168.15(14) . . ?
N208 Zn5 N610 92.15(16) . . ?
N611 Zn5 N610 75.96(18) . . ?
N310 Zn5 N207 98.3(2) . . ?
N311 Zn5 N207 91.66(12) . . ?
N208 Zn5 N207 77.2(2) . . ?
N611 Zn5 N207 171.40(12) . . ?
N610 Zn5 N207 99.08(13) . . ?
N311 Zn5 N10C 72.8(3) . . ?
N611 Zn5 N10C 98.4(3) . . ?
N610 Zn5 N10C 102.2(2) . . ?
N207 Zn5 N10C 89.5(3) . . ?
N311 Zn5 N08B 86.7(3) . . ?
N611 Zn5 N08B 97.9(3) . . ?
N610 Zn5 N08B 100.7(3) . . ?
N207 Zn5 N08B 75.9(4) . . ?
N10C Zn5 N08B 154.5(3) . . ?
N410 Zn6 N107 96.69(14) . . ?
N410 Zn6 N411 77.67(15) . . ?
N107 Zn6 N411 92.64(14) . . ?
N410 Zn6 N508 93.05(17) . . ?
N107 Zn6 N508 168.99(14) . . ?
N411 Zn6 N508 94.44(16) . . ?
N410 Zn6 N108 171.07(12) . . ?
N107 Zn6 N108 76.16(17) . . ?
N411 Zn6 N108 97.10(12) . . ?
N508 Zn6 N108 94.59(12) . . ?
N410 Zn6 N507 93.87(17) . . ?
N107 Zn6 N507 100.36(14) . . ?
N411 Zn6 N507 165.29(17) . . ?
N508 Zn6 N507 73.79(18) . . ?
N108 Zn6 N507 92.70(13) . . ?
N110 Zn7 N111 76.02(16) . . ?
N110 Zn7 N408 168.57(13) . . ?
N111 Zn7 N408 96.92(12) . . ?
N110 Zn7 N604 96.21(15) . . ?
N111 Zn7 N604 166.85(14) . . ?
N408 Zn7 N604 92.31(15) . . ?
N110 Zn7 N605 94.51(14) . . ?
N111 Zn7 N605 93.02(13) . . ?
N408 Zn7 N605 94.84(14) . . ?
N604 Zn7 N605 76.84(19) . . ?
N110 Zn7 N407 96.60(13) . . ?
N111 Zn7 N407 96.70(12) . . ?
N408 Zn7 N407 75.06(17) . . ?
N604 Zn7 N407 94.70(14) . . ?
N605 Zn7 N407 166.72(13) . . ?
N608 Zn8 N607 87.6(3) . . ?
N608 Zn8 N301 168.9(3) . . ?
N607 Zn8 N301 88.49(19) . . ?
N05D Zn8 N301 107.3(3) . . ?
N608 Zn8 N302 93.6(3) . . ?
N607 Zn8 N302 91.4(2) . . ?
N05D Zn8 N302 100.0(3) . . ?
N301 Zn8 N302 76.05(14) . . ?
N608 Zn8 N404 104.6(3) . . ?
N607 Zn8 N404 100.3(2) . . ?
N301 Zn8 N404 86.30(17) . . ?
N302 Zn8 N404 158.6(2) . . ?
N05D Zn8 N04D 77.6(4) . . ?
N301 Zn8 N04D 108.5(3) . . ?
N302 Zn8 N04D 175.3(3) . . ?
N608 Zn8 N405 95.4(2) . . ?
N607 Zn8 N405 173.3(2) . . ?
N301 Zn8 N405 89.57(15) . . ?
N302 Zn8 N405 94.34(19) . . ?
N404 Zn8 N405 73.3(2) . . ?
N05D Zn8 N07F 148.1(3) . . ?
N301 Zn8 N07F 103.56(17) . . ?
N302 Zn8 N07F 94.9(2) . . ?
N04D Zn8 N07F 85.4(3) . . ?
N05D Zn8 N08F 84.6(3) . . ?
N301 Zn8 N08F 166.3(2) . . ?
N302 Zn8 N08F 95.6(2) . . ?
N04D Zn8 N08F 80.2(3) . . ?
N07F Zn8 N08F 66.0(3) . . ?
C101 N101 C105 122.3(5) . . ?
C101 N101 Zn4 123.6(4) . . ?
C105 N101 Zn4 114.0(3) . . ?
C110 N102 C106 119.0(4) . . ?
C110 N102 Zn4 125.9(3) . . ?
C106 N102 Zn4 115.0(3) . . ?
C111 N103 C109 132.8(6) . . ?
C109 N103 C11A 119.7(7) . . ?
C109 N103 H10J 120.8 . . ?
C11A N103 H10J 119.5 . . ?
C111 N103 H10G 112.0 . . ?
C109 N103 H10G 115.1 . . ?
N101 C101 C102 118.8(6) . . ?
N101 C101 H10A 120.6 . . ?
C102 C101 H10A 120.6 . . ?
C103 C102 C101 122.6(6) . . ?
C103 C102 H10B 118.7 . . ?
C101 C102 H10B 118.7 . . ?
C102 C103 C104 116.9(6) . . ?
C102 C103 H10C 121.5 . . ?
C104 C103 H10C 121.5 . . ?
C105 C104 C103 118.8(5) . . ?
C105 C104 H10D 120.6 . . ?
C103 C104 H10D 120.6 . . ?
N101 C105 C104 120.5(5) . . ?
N101 C105 C106 118.1(4) . . ?
C104 C105 C106 121.4(5) . . ?
C107 C106 N102 117.8(4) . . ?
C107 C106 C105 127.1(4) . . ?
N102 C106 C105 115.1(4) . . ?
C106 C107 C108 124.3(5) . . ?
C106 C107 H10E 117.9 . . ?
C108 C107 H10E 117.9 . . ?
C107 C108 C109 116.2(5) . . ?
C107 C108 H10F 121.9 . . ?
C109 C108 H10F 121.9 . . ?
C110 C109 C108 118.0(5) . . ?
C110 C109 N103 121.3(5) . . ?
C108 C109 N103 120.6(5) . . ?
N102 C110 C109 124.7(5) . . ?
N102 C110 H11A 117.6 . . ?
C109 C110 H11A 117.6 . . ?
O101 C111 N103 123.0(8) . . ?
O101 C111 C112 118.7(8) . . ?
N103 C111 C112 117.8(8) . . ?
C113 C112 C117 125.2(7) . . ?
C113 C112 C111 118.6(7) . . ?
C117 C112 C111 114.5(7) . . ?
C112 C113 C114 117.0(8) . . ?
C112 C113 H11B 121.5 . . ?
C114 C113 H11B 121.5 . . ?
C115 C114 C113 122.9(8) . . ?
C115 C114 H11C 118.6 . . ?
C113 C114 H11C 118.6 . . ?
C116 C115 C114 116.1(8) . . ?
C116 C115 C10G 123.4(8) . . ?
C114 C115 C10G 120.5(8) . . ?
C115 C116 C117 126.3(8) . . ?
C115 C116 H11D 116.8 . . ?
C117 C116 H11D 116.8 . . ?
O01A C11A O1AA 63.9(15) . . ?
O01A C11A N103 126.3(16) . . ?
O1AA C11A N103 127.2(15) . . ?
O01A C11A C117 115.4(14) . . ?
O1AA C11A C117 120.5(14) . . ?
N103 C11A C117 101.5(8) . . ?
C11A O01A O1AA 60.4(12) . . ?
C11A O1AA O01A 55.7(11) . . ?
C117 C12A C13A 95.6(7) . . ?
C117 C12A H12A 132.2 . . ?
C13A C12A H12A 132.2 . . ?
C14A C13A C12A 139.8(9) . . ?
C14A C13A H13A 110.1 . . ?
C12A C13A H13A 110.1 . . ?
C11H C14A C13A 125.1(9) . . ?
C11H C14A C15A 133.3(10) . . ?
C13A C14A C15A 100.9(8) . . ?
C14A C15A C16A 137.7(8) . . ?
C14A C15A H15A 111.1 . . ?
C16A C15A H15A 111.1 . . ?
C117 C16A C15A 97.0(6) . . ?
C117 C16A H16A 131.5 . . ?
C15A C16A H16A 131.5 . . ?
C12A C117 C16A 143.5(7) . . ?
C112 C117 C116 109.8(6) . . ?
C12A C117 C11A 112.0(7) . . ?
C16A C117 C11A 96.8(7) . . ?
C112 C117 H11G 124.0 . . ?
C116 C117 H11G 126.1 . . ?
C122 N104 C118 120.2(5) . . ?
C122 N104 Zn3 117.4(3) . . ?
C118 N104 Zn3 122.4(4) . . ?
C127 N105 C123 116.4(4) . . ?
C127 N105 Zn3 126.0(3) . . ?
C123 N105 Zn3 117.6(3) . . ?
C28A N106 C126 124.4(7) . . ?
C126 N106 C128 126.2(7) . . ?
C28A N106 H10K 118.4 . . ?
C126 N106 H10K 117.1 . . ?
C126 N106 H10H 116.3 . . ?
C128 N106 H10H 117.4 . . ?
C119 C118 N104 121.0(6) . . ?
C119 C118 H11E 119.5 . . ?
N104 C118 H11E 119.5 . . ?
C120 C119 C118 118.6(6) . . ?
C120 C119 H11F 120.7 . . ?
C118 C119 H11F 120.7 . . ?
C119 C120 C121 121.9(6) . . ?
C119 C120 H12B 119.1 . . ?
C121 C120 H12B 119.1 . . ?
C122 C121 C120 113.8(6) . . ?
C122 C121 H12C 123.1 . . ?
C120 C121 H12C 123.1 . . ?
N104 C122 C121 124.4(5) . . ?
N104 C122 C123 117.9(5) . . ?
C121 C122 C123 117.6(5) . . ?
C124 C123 N105 121.0(5) . . ?
C124 C123 C122 127.2(5) . . ?
N105 C123 C122 111.8(5) . . ?
C125 C124 C123 122.6(6) . . ?
C125 C124 H12D 118.7 . . ?
C123 C124 H12D 118.7 . . ?
C124 C125 C126 118.3(6) . . ?
C124 C125 H12E 120.9 . . ?
C126 C125 H12E 120.9 . . ?
C127 C126 N106 123.8(5) . . ?
C127 C126 C125 117.8(5) . . ?
N106 C126 C125 118.2(5) . . ?
C126 C127 N105 123.9(5) . . ?
C126 C127 H12F 118.1 . . ?
N105 C127 H12F 118.1 . . ?
O102 C128 C129 127.3(14) . . ?
O102 C128 N106 119.8(13) . . ?
C129 C128 N106 112.8(11) . . ?
C130 C129 C128 123.1(11) . . ?
C130 C129 C134 114.7(10) . . ?
C128 C129 C134 119.6(11) . . ?
C129 C130 C131 122.0(10) . . ?
C129 C130 H13B 119.0 . . ?
C131 C130 H13B 119.0 . . ?
C132 C131 C130 114.8(9) . . ?
C132 C131 H13C 122.6 . . ?
C130 C131 H13C 122.6 . . ?
C133 C132 C131 124.8(9) . . ?
C133 C132 C11G 116.6(8) . . ?
C131 C132 C11G 118.0(8) . . ?
C132 C133 C134 114.8(9) . . ?
C132 C133 H13D 122.6 . . ?
C134 C133 H13D 122.6 . . ?
C129 C134 C133 123.6(11) . . ?
C129 C134 H13E 118.2 . . ?
C133 C134 H13E 118.2 . . ?
O02A C28A N106 125.6(10) . . ?
O02A C28A C29A 116.4(9) . . ?
N106 C28A C29A 114.5(8) . . ?
C30A C29A C34A 118.2(7) . . ?
C30A C29A C28A 125.2(7) . . ?
C34A C29A C28A 112.6(7) . . ?
C29A C30A C31A 120.9(8) . . ?
C29A C30A H30A 119.5 . . ?
C31A C30A H30A 119.5 . . ?
C32A C31A C30A 116.9(8) . . ?
C32A C31A H31A 121.5 . . ?
C30A C31A H31A 121.5 . . ?
C33A C32A C31A 124.2(8) . . ?
C33A C32A C11H 115.3(8) . . ?
C31A C32A C11H 118.8(9) . . ?
C34A C33A C32A 114.7(7) . . ?
C34A C33A H33A 122.6 . . ?
C32A C33A H33A 122.6 . . ?
C33A C34A C29A 122.6(8) . . ?
C33A C34A H34A 118.7 . . ?
C29A C34A H34A 118.7 . . ?
C135 N107 C139 121.9(5) . . ?
C135 N107 Zn6 123.9(4) . . ?
C139 N107 Zn6 114.1(4) . . ?
C140 N108 C144 121.5(5) . . ?
C140 N108 Zn6 113.7(4) . . ?
C144 N108 Zn6 124.4(4) . . ?
C145 N109 C143 126.8(8) . . ?
C143 N109 C45A 138.5(8) . . ?
C143 N109 H10L 110.7 . . ?
C45A N109 H10L 110.7 . . ?
C145 N109 H10I 115.3 . . ?
C143 N109 H10I 117.8 . . ?
N107 C135 C136 121.0(6) . . ?
N107 C135 H13F 119.5 . . ?
C136 C135 H13F 119.5 . . ?
C135 C136 C137 119.8(7) . . ?
C135 C136 H13G 120.1 . . ?
C137 C136 H13G 120.1 . . ?
C136 C137 C138 117.9(6) . . ?
C136 C137 H13H 121.0 . . ?
C138 C137 H13H 121.0 . . ?
C139 C138 C137 120.1(7) . . ?
C139 C138 H13I 120.0 . . ?
C137 C138 H13I 120.0 . . ?
N107 C139 C138 118.5(6) . . ?
N107 C139 C140 117.3(5) . . ?
C138 C139 C140 124.1(6) . . ?
N108 C140 C141 116.7(5) . . ?
N108 C140 C139 117.7(5) . . ?
C141 C140 C139 125.6(5) . . ?
C140 C141 C142 126.6(6) . . ?
C140 C141 H14A 116.7 . . ?
C142 C141 H14A 116.7 . . ?
C141 C142 C143 115.8(6) . . ?
C141 C142 H14B 122.1 . . ?
C143 C142 H14B 122.1 . . ?
C144 C143 N109 119.6(6) . . ?
C144 C143 C142 117.4(6) . . ?
N109 C143 C142 122.9(6) . . ?
N108 C144 C143 121.8(5) . . ?
N108 C144 H14C 119.1 . . ?
C143 C144 H14C 119.1 . . ?
C151 C146 C147 139.6(8) . . ?
C151 C146 C145 109.1(8) . . ?
C147 C146 C145 110.4(9) . . ?
C151 C146 C47A 95.1(10) . . ?
C151 C146 H14F 132.2 . . ?
C47A C146 H14F 132.7 . . ?
C50A C151 C146 154.6(13) . . ?
C50A C151 C45A 109.5(13) . . ?
C146 C151 C45A 94.7(8) . . ?
C146 C151 C150 105.7(7) . . ?
C146 C151 H15I 127.7 . . ?
C150 C151 H15I 126.6 . . ?
N109 C145 O03' 120.7(13) . . ?
N109 C145 O103 120.8(12) . . ?
O03' C145 O103 42.4(10) . . ?
N109 C145 C146 117.6(10) . . ?
O03' C145 C146 119.4(12) . . ?
O103 C145 C146 113.9(12) . . ?
O03' O103 C145 63.2(15) . . ?
O103 O03' C145 74.4(16) . . ?
C146 C147 C148 107.4(10) . . ?
C146 C147 H14D 126.3 . . ?
C148 C147 H14D 126.3 . . ?
C149 C148 C147 126.5(11) . . ?
C149 C148 H14E 116.7 . . ?
C147 C148 H14E 116.7 . . ?
C150 C149 C148 124.1(11) . . ?
C150 C149 C11G 117.4(10) . . ?
C148 C149 C11G 116.4(9) . . ?
C149 C150 C151 115.4(9) . . ?
C149 C150 H15B 122.3 . . ?
C151 C150 H15B 122.3 . . ?
N109 C45A O3AA 116.0(11) . . ?
N109 C45A C151 119.2(10) . . ?
O3AA C45A C151 124.7(11) . . ?
N109 C45A O03A 110.4(10) . . ?
O3AA C45A O03A 28.0(8) . . ?
C151 C45A O03A 123.5(11) . . ?
O3AA O03A C45A 70(2) . . ?
O03A O3AA C45A 82(2) . . ?
C48A C47A C146 121.7(18) . . ?
C48A C47A H47A 119.1 . . ?
C146 C47A H47A 119.1 . . ?
C10H C48A C49A 115.0(18) . . ?
C10H C48A C47A 123.6(19) . . ?
C49A C48A C47A 117.9(19) . . ?
C48A C49A C50A 115.7(19) . . ?
C48A C49A H49A 122.1 . . ?
C50A C49A H49A 122.1 . . ?
C151 C50A C49A 110.3(19) . . ?
C151 C50A H50A 124.9 . . ?
C49A C50A H50A 124.9 . . ?
C11H C10H C48A 119.5(15) . . ?
C11H C10H C166 110.7(11) . . ?
C48A C10H C166 127.0(13) . . ?
C14A C11H C10H 121.3(14) . . ?
C14A C11H C32A 116.4(12) . . ?
C10H C11H C32A 122.1(13) . . ?
C11G C10G C166 120.2(10) . . ?
C11G C10G C115 123.8(10) . . ?
C166 C10G C115 116.0(8) . . ?
C10G C11G C132 124.6(9) . . ?
C10G C11G C149 120.4(10) . . ?
C132 C11G C149 115.0(8) . . ?
C156 N110 C152 114.5(5) . . ?
C156 N110 Zn7 118.9(3) . . ?
C152 N110 Zn7 126.6(4) . . ?
C157 N111 C161 119.7(4) . . ?
C157 N111 Zn7 114.5(3) . . ?
C161 N111 Zn7 125.8(3) . . ?
C162 N112 C160 130.5(5) . . ?
C162 N112 H11H 114.8 . . ?
C160 N112 H11H 114.8 . . ?
N110 C152 C153 121.6(6) . . ?
N110 C152 H15C 119.2 . . ?
C153 C152 H15C 119.2 . . ?
C154 C153 C152 122.8(7) . . ?
C154 C153 H15D 118.6 . . ?
C152 C153 H15D 118.6 . . ?
C153 C154 C155 117.4(6) . . ?
C153 C154 H15E 121.3 . . ?
C155 C154 H15E 121.3 . . ?
C156 C155 C154 119.4(5) . . ?
C156 C155 H15F 120.3 . . ?
C154 C155 H15F 120.3 . . ?
C155 C156 N110 124.2(5) . . ?
C155 C156 C157 124.1(5) . . ?
N110 C156 C157 111.7(4) . . ?
N111 C157 C158 118.5(5) . . ?
N111 C157 C156 118.9(4) . . ?
C158 C157 C156 122.7(5) . . ?
C159 C158 C157 122.3(5) . . ?
C159 C158 H15G 118.8 . . ?
C157 C158 H15G 118.8 . . ?
C158 C159 C160 117.9(5) . . ?
C158 C159 H15H 121.0 . . ?
C160 C159 H15H 121.0 . . ?
C161 C160 C159 120.1(5) . . ?
C161 C160 N112 117.0(4) . . ?
C159 C160 N112 122.9(4) . . ?
N111 C161 C160 121.3(4) . . ?
N111 C161 H16B 119.3 . . ?
C160 C161 H16B 119.3 . . ?
O104 C162 N112 123.5(6) . . ?
O104 C162 C163 117.4(6) . . ?
N112 C162 C163 119.1(5) . . ?
C164 C163 C168 123.1(7) . . ?
C164 C163 C162 118.2(6) . . ?
C168 C163 C162 118.6(6) . . ?
C163 C164 C165 122.6(8) . . ?
C163 C164 H16C 118.7 . . ?
C165 C164 H16C 118.7 . . ?
C164 C165 C166 116.7(7) . . ?
C164 C165 H16D 121.6 . . ?
C166 C165 H16D 121.6 . . ?
C167 C166 C165 119.3(6) . . ?
C167 C166 C10H 98.4(7) . . ?
C165 C166 C10H 138.5(8) . . ?
C167 C166 C10G 135.5(8) . . ?
C165 C166 C10G 105.1(7) . . ?
C166 C167 C168 123.2(7) . . ?
C166 C167 H16E 118.4 . . ?
C168 C167 H16E 118.4 . . ?
C163 C168 C167 114.1(6) . . ?
C163 C168 H16F 122.9 . . ?
C167 C168 H16F 122.9 . . ?
C201 N201 C205 116.3(4) . . ?
C201 N201 Zn3 126.1(3) . . ?
C205 N201 Zn3 117.6(3) . . ?
C206 N202 C210 118.3(4) . . ?
C206 N202 Zn3 116.8(3) . . ?
C210 N202 Zn3 124.7(3) . . ?
C211 N203 C209 127.7(6) . . ?
C211 N203 H20G 116.2 . . ?
C209 N203 H20G 116.2 . . ?
N201 C201 C202 121.8(5) . . ?
N201 C201 H20A 119.1 . . ?
C202 C201 H20A 119.1 . . ?
C203 C202 C201 119.2(5) . . ?
C203 C202 H20B 120.4 . . ?
C201 C202 H20B 120.4 . . ?
C202 C203 C204 120.6(5) . . ?
C202 C203 H20C 119.7 . . ?
C204 C203 H20C 119.7 . . ?
C205 C204 C203 118.9(5) . . ?
C205 C204 H20D 120.6 . . ?
C203 C204 H20D 120.6 . . ?
C204 C205 N201 123.0(4) . . ?
C204 C205 C206 125.2(5) . . ?
N201 C205 C206 111.9(4) . . ?
N202 C206 C207 124.2(5) . . ?
N202 C206 C205 117.0(4) . . ?
C207 C206 C205 118.6(5) . . ?
C208 C207 C206 120.1(6) . . ?
C208 C207 H20E 119.9 . . ?
C206 C207 H20E 119.9 . . ?
C207 C208 C209 115.5(6) . . ?
C207 C208 H20F 122.3 . . ?
C209 C208 H20F 122.3 . . ?
C210 C209 C208 120.5(5) . . ?
C210 C209 N203 117.2(5) . . ?
C208 C209 N203 122.2(6) . . ?
N202 C210 C209 121.2(5) . . ?
N202 C210 H21A 119.4 . . ?
C209 C210 H21A 119.4 . . ?
O01B O201 C211 100.8(19) . . ?
O201 O01B C211 44.2(14) . . ?
O201 C211 N203 119.6(7) . . ?
O201 C211 C217 122.6(7) . . ?
N203 C211 C217 117.2(7) . . ?
O201 C211 O01B 35.0(10) . . ?
N203 C211 O01B 129.4(12) . . ?
C217 C211 O01B 98.9(11) . . ?
C217 C212 C213 121.1(8) . . ?
C217 C212 H21B 119.4 . . ?
C213 C212 H21B 119.4 . . ?
C214 C213 C212 124.6(8) . . ?
C214 C213 H21C 117.7 . . ?
C212 C213 H21C 117.7 . . ?
C213 C214 C215 120.0(6) . . ?
C213 C214 C21G 123.3(6) . . ?
C215 C214 C21G 116.5(6) . . ?
C216 C215 C214 110.9(7) . . ?
C216 C215 H21D 124.5 . . ?
C214 C215 H21D 124.5 . . ?
C217 C216 C215 123.0(7) . . ?
C217 C216 H21E 118.5 . . ?
C215 C216 H21E 118.5 . . ?
C212 C217 C216 120.2(7) . . ?
C212 C217 C211 117.3(7) . . ?
C216 C217 C211 122.4(6) . . ?
C218 N204 C222 118.8(5) . . ?
C218 N204 Zn2 125.4(4) . . ?
C222 N204 Zn2 115.4(3) . . ?
C227 N205 C223 118.3(4) . . ?
C227 N205 Zn2 126.2(3) . . ?
C223 N205 Zn2 114.9(3) . . ?
C228 N206 C226 125.8(5) . . ?
C228 N206 H20H 117.1 . . ?
C226 N206 H20H 117.1 . . ?
N204 C218 C219 121.6(5) . . ?
N204 C218 H21F 119.2 . . ?
C219 C218 H21F 119.2 . . ?
C218 C219 C220 122.6(6) . . ?
C218 C219 H21G 118.7 . . ?
C220 C219 H21G 118.7 . . ?
C219 C220 C221 114.9(6) . . ?
C219 C220 H22A 122.5 . . ?
C221 C220 H22A 122.5 . . ?
C222 C221 C220 118.4(5) . . ?
C222 C221 H22B 120.8 . . ?
C220 C221 H22B 120.8 . . ?
N204 C222 C221 122.9(5) . . ?
N204 C222 C223 116.9(5) . . ?
C221 C222 C223 120.2(5) . . ?
C224 C223 N205 120.1(5) . . ?
C224 C223 C222 124.7(5) . . ?
N205 C223 C222 115.2(5) . . ?
C223 C224 C225 122.6(6) . . ?
C223 C224 H22C 118.7 . . ?
C225 C224 H22C 118.7 . . ?
C224 C225 C226 118.4(6) . . ?
C224 C225 H22D 120.8 . . ?
C226 C225 H22D 120.8 . . ?
C227 C226 C225 116.2(5) . . ?
C227 C226 N206 118.7(5) . . ?
C225 C226 N206 125.1(5) . . ?
N205 C227 C226 124.4(5) . . ?
N205 C227 H22E 117.8 . . ?
C226 C227 H22E 117.8 . . ?
O202 C228 N206 126.6(7) . . ?
N206 C228 O02B 118.1(8) . . ?
O202 C228 C229 122.3(7) . . ?
N206 C228 C229 111.2(5) . . ?
O02B C228 C229 117.9(8) . . ?
C234 C229 C230 122.2(7) . . ?
C234 C229 C228 123.8(6) . . ?
C230 C229 C228 113.8(6) . . ?
C229 C230 C231 120.4(7) . . ?
C229 C230 H23A 119.8 . . ?
C231 C230 H23A 119.8 . . ?
C232 C231 C230 122.3(7) . . ?
C232 C231 H23B 118.9 . . ?
C230 C231 H23B 118.9 . . ?
C231 C232 C233 120.6(6) . . ?
C231 C232 C20G 126.9(6) . . ?
C233 C232 C20G 112.2(6) . . ?
C232 C233 C234 115.9(6) . . ?
C232 C233 H23C 122.0 . . ?
C234 C233 H23C 122.0 . . ?
C229 C234 C233 118.2(6) . . ?
C229 C234 H23D 120.9 . . ?
C233 C234 H23D 120.9 . . ?
C21G C20G C249 116.4(8) . . ?
C21G C20G C232 120.1(6) . . ?
C249 C20G C232 123.1(7) . . ?
C21G C20G C48B 122.3(9) . . ?
C232 C20G C48B 117.4(8) . . ?
C20G C21G C266 126.4(6) . . ?
C20G C21G C214 125.4(7) . . ?
C266 C21G C214 107.8(6) . . ?
C239 N207 C235 118.9(4) . . ?
C239 N207 Zn5 114.3(3) . . ?
C235 N207 Zn5 125.8(4) . . ?
N207 C235 C236 123.3(5) . . ?
N207 C235 H23E 118.3 . . ?
C236 C235 H23E 118.3 . . ?
C235 C236 C237 119.8(5) . . ?
C235 C236 H23F 120.1 . . ?
C237 C236 H23F 120.1 . . ?
C236 C237 C238 117.7(5) . . ?
C236 C237 H23G 121.1 . . ?
C238 C237 H23G 121.1 . . ?
C239 C238 C237 118.4(5) . . ?
C239 C238 H23H 120.8 . . ?
C237 C238 H23H 120.8 . . ?
N207 C239 C238 121.8(4) . . ?
N207 C239 C40B 116.3(8) . . ?
C238 C239 C40B 120.9(8) . . ?
N207 C239 C240 116.1(5) . . ?
C238 C239 C240 122.1(5) . . ?
C244 N208 C240 119.7(7) . . ?
C244 N208 Zn5 125.1(5) . . ?
C240 N208 Zn5 115.0(5) . . ?
C245 N209 C243 130.5(8) . . ?
C245 N209 H20I 114.7 . . ?
C243 N209 H20I 114.7 . . ?
N208 C240 C241 119.4(7) . . ?
N208 C240 C239 115.8(7) . . ?
C241 C240 C239 124.7(7) . . ?
C242 C241 C240 121.0(7) . . ?
C242 C241 H24A 119.5 . . ?
C240 C241 H24A 119.5 . . ?
C241 C242 C243 115.8(7) . . ?
C241 C242 H24B 122.1 . . ?
C243 C242 H24B 122.1 . . ?
N208 C244 C243 120.4(7) . . ?
N208 C244 H24C 119.8 . . ?
C243 C244 H24C 119.8 . . ?
O23' O203 C245 65.7(16) . . ?
O203 O23' C245 81.7(17) . . ?
O3BB O03B C45B 37.5(15) . . ?
C45B O3BB O03B 103(2) . . ?
C45B N09B C243 124.7(13) . . ?
C45B N09B H09A 117.6 . . ?
C243 N09B H09A 117.6 . . ?
C44B N08B C40B 122.2(15) . . ?
C44B N08B Zn5 123.4(12) . . ?
C40B N08B Zn5 113.9(11) . . ?
N08B C40B C41B 117.1(15) . . ?
N08B C40B C239 119.2(14) . . ?
C41B C40B C239 123.4(14) . . ?
C42B C41B C40B 122.3(17) . . ?
C42B C41B H41A 118.9 . . ?
C40B C41B H41A 118.9 . . ?
C41B C42B C243 119.2(15) . . ?
C41B C42B H42A 120.4 . . ?
C243 C42B H42A 120.4 . . ?
N08B C44B C243 123.0(15) . . ?
N08B C44B H44A 118.5 . . ?
C243 C44B H44A 118.5 . . ?
C244 C243 C242 120.9(6) . . ?
N09B C243 C44B 117.5(10) . . ?
C244 C243 N209 115.5(6) . . ?
C242 C243 N209 118.6(6) . . ?
N09B C243 C42B 118.5(10) . . ?
C44B C243 C42B 106.5(10) . . ?
C251 C246 C247 135.3(8) . . ?
C51B C246 C47B 115.4(5) . . ?
C251 C246 C245 119.1(7) . . ?
C247 C246 C245 105.6(7) . . ?
C51B C246 H24F 114.8 . . ?
C47B C246 H24F 128.6 . . ?
N209 C245 O23' 119.3(9) . . ?
N209 C245 O203 123.5(9) . . ?
O23' C245 O203 32.6(8) . . ?
N209 C245 C246 115.9(8) . . ?
O23' C245 C246 122.0(10) . . ?
O203 C245 C246 117.8(9) . . ?
C246 C247 C248 109.4(9) . . ?
C246 C247 H24D 125.3 . . ?
C248 C247 H24D 125.3 . . ?
C249 C248 C247 120.2(10) . . ?
C249 C248 H24E 119.9 . . ?
C247 C248 H24E 119.9 . . ?
C250 C249 C20G 125.9(11) . . ?
C250 C249 C248 119.6(10) . . ?
C20G C249 C248 111.9(9) . . ?
C249 C250 C251 115.6(11) . . ?
C249 C250 H25A 122.2 . . ?
C251 C250 H25A 122.2 . . ?
C246 C251 C250 119.5(10) . . ?
C246 C251 H25B 120.2 . . ?
C250 C251 H25B 120.2 . . ?
O3BB C45B N09B 131.2(19) . . ?
O3BB C45B C51B 119.4(18) . . ?
N09B C45B C51B 102.1(14) . . ?
O3BB C45B O03B 39.4(15) . . ?
N09B C45B O03B 136.7(14) . . ?
C51B C45B O03B 117.4(14) . . ?
C48B C47B C246 121.7(6) . . ?
C48B C47B H47B 119.2 . . ?
C246 C47B H47B 119.2 . . ?
C49B C48B C47B 116.4(6) . . ?
C49B C48B C20G 111.4(6) . . ?
C47B C48B C20G 132.1(6) . . ?
C50B C49B C48B 118.5(6) . . ?
C50B C49B H49B 120.8 . . ?
C48B C49B H49B 120.8 . . ?
C51B C50B C49B 113.9(7) . . ?
C51B C50B H50B 123.0 . . ?
C49B C50B H50B 123.0 . . ?
C246 C51B C50B 122.3(6) . . ?
C246 C51B C45B 109.5(8) . . ?
C50B C51B C45B 115.9(10) . . ?
C261 N211 C257 118.7(6) . . ?
C261 N211 Zn4 126.7(4) . . ?
C257 N211 Zn4 113.7(5) . . ?
C252 N210 C256 117.4(6) . . ?
C252 N210 Zn4 129.0(5) . . ?
C256 N210 Zn4 113.6(5) . . ?
N210 C252 C253 120.7(7) . . ?
N210 C252 H25C 119.6 . . ?
C253 C252 H25C 119.6 . . ?
C252 C253 C254 124.0(8) . . ?
C252 C253 H25D 118.0 . . ?
C254 C253 H25D 118.0 . . ?
C255 C254 C253 114.8(7) . . ?
C255 C254 H25E 122.6 . . ?
C253 C254 H25E 122.6 . . ?
C254 C255 C256 121.6(7) . . ?
C254 C255 H25F 119.2 . . ?
C256 C255 H25F 119.2 . . ?
C255 C256 N210 120.9(7) . . ?
C255 C256 C257 119.3(7) . . ?
N210 C256 C257 119.7(6) . . ?
C258 C257 N211 119.7(7) . . ?
C258 C257 C256 127.2(7) . . ?
N211 C257 C256 112.4(6) . . ?
C257 C258 C259 121.8(8) . . ?
C257 C258 H25G 119.1 . . ?
C259 C258 H25G 119.1 . . ?
C260 C259 C258 116.7(7) . . ?
C260 C259 H25H 121.6 . . ?
C258 C259 H25H 121.6 . . ?
C52B N10B C56B 115.1(10) . . ?
C52B N10B Zn4 121.8(8) . . ?
C56B N10B Zn4 118.9(8) . . ?
C57B N11B C261 122.6(10) . . ?
C57B N11B Zn4 115.4(8) . . ?
C261 N11B Zn4 121.3(7) . . ?
C53B C52B N10B 121.5(11) . . ?
C53B C52B H52A 119.3 . . ?
N10B C52B H52A 119.3 . . ?
C52B C53B C54B 120.3(12) . . ?
C52B C53B H53A 119.8 . . ?
C54B C53B H53A 119.8 . . ?
C53B C54B C55B 118.8(12) . . ?
C53B C54B H54A 120.6 . . ?
C55B C54B H54A 120.6 . . ?
C54B C55B C56B 116.6(11) . . ?
C54B C55B H55A 121.7 . . ?
C56B C55B H55A 121.7 . . ?
C55B C56B C57B 127.0(11) . . ?
C55B C56B N10B 122.2(11) . . ?
C57B C56B N10B 110.3(10) . . ?
C58B C57B N11B 117.5(11) . . ?
C58B C57B C56B 120.7(11) . . ?
N11B C57B C56B 121.0(11) . . ?
C58B C59B C260 115.6(11) . . ?
C58B C59B H59A 122.2 . . ?
C260 C59B H59A 122.2 . . ?
C57B C58B C59B 120.3(12) . . ?
C57B C58B H58A 119.8 . . ?
C59B C58B H58A 119.8 . . ?
C262 N212 C260 132.1(6) . . ?
C262 N212 H21H 113.9 . . ?
C260 N212 H21H 113.9 . . ?
C261 C260 C259 119.4(6) . . ?
C261 C260 C59B 119.4(7) . . ?
C261 C260 N212 118.1(5) . . ?
C259 C260 N212 121.5(6) . . ?
C59B C260 N212 116.9(7) . . ?
N211 C261 C260 122.1(5) . . ?
C260 C261 N11B 117.5(6) . . ?
N211 C261 H26A 118.9 . . ?
C260 C261 H26A 118.9 . . ?
N212 C262 O204 120.4(8) . . ?
N212 C262 C263 119.7(6) . . ?
O204 C262 C263 119.5(7) . . ?
N212 C262 O04B 108.6(8) . . ?
C263 C262 O04B 115.3(9) . . ?
C268 C263 C264 122.3(8) . . ?
C268 C263 C262 120.3(7) . . ?
C264 C263 C262 117.4(7) . . ?
C265 C264 C263 116.7(8) . . ?
C265 C264 H26B 121.6 . . ?
C263 C264 H26B 121.6 . . ?
C264 C265 C266 123.3(8) . . ?
C264 C265 H26C 118.4 . . ?
C266 C265 H26C 118.4 . . ?
C267 C266 C265 117.9(7) . . ?
C267 C266 C21G 121.2(6) . . ?
C265 C266 C21G 120.7(7) . . ?
C266 C267 C268 121.3(7) . . ?
C266 C267 H26D 119.3 . . ?
C268 C267 H26D 119.3 . . ?
C263 C268 C267 118.1(7) . . ?
C263 C268 H26E 120.9 . . ?
C267 C268 H26E 120.9 . . ?
C305 N301 C301 113.5(4) . . ?
C305 N301 Zn8 118.2(3) . . ?
C301 N301 Zn8 128.1(3) . . ?
C306 N302 C310 121.6(5) . . ?
C306 N302 Zn8 113.2(4) . . ?
C310 N302 Zn8 124.6(4) . . ?
C311 N303 C309 135.7(7) . . ?
C11C N303 C309 131.5(7) . . ?
C11C N303 H30K 113.6 . . ?
C309 N303 H30K 114.8 . . ?
C311 N303 H30J 112.3 . . ?
C309 N303 H30J 112.0 . . ?
C302 C301 N301 122.1(7) . . ?
C302 C301 H30B 119.0 . . ?
N301 C301 H30B 119.0 . . ?
C301 C302 C303 127.2(8) . . ?
C301 C302 H30C 116.4 . . ?
C303 C302 H30C 116.4 . . ?
C302 C303 C304 111.1(7) . . ?
C302 C303 H30D 124.5 . . ?
C304 C303 H30D 124.5 . . ?
C305 C304 C303 123.5(7) . . ?
C305 C304 H30E 118.2 . . ?
C303 C304 H30E 118.2 . . ?
N301 C305 C304 122.5(6) . . ?
N301 C305 C306 111.8(5) . . ?
C304 C305 C306 125.6(7) . . ?
N302 C306 C307 119.0(5) . . ?
N302 C306 C305 120.0(6) . . ?
C307 C306 C305 120.9(6) . . ?
C308 C307 C306 122.2(6) . . ?
C308 C307 H30F 118.9 . . ?
C306 C307 H30F 118.9 . . ?
C307 C308 C309 117.0(6) . . ?
C307 C308 H30G 121.5 . . ?
C309 C308 H30G 121.5 . . ?
C310 C309 N303 120.5(5) . . ?
C310 C309 C308 118.3(5) . . ?
N303 C309 C308 121.1(5) . . ?
N302 C310 C309 121.8(5) . . ?
N302 C310 H31B 119.1 . . ?
C309 C310 H31B 119.1 . . ?
C317 C312 C313 151.6(8) . . ?
C313 C312 C17C 96.4(5) . . ?
C317 C312 C311 114.2(8) . . ?
C313 C312 C311 94.2(5) . . ?
C313 C312 H31H 129.2 . . ?
C17C C312 H31H 134.4 . . ?
C312 C313 C14C 147.0(6) . . ?
C312 C313 C314 98.0(6) . . ?
C312 C313 C11C 97.2(6) . . ?
C14C C313 C11C 115.7(6) . . ?
C312 C313 H31J 132.8 . . ?
C314 C313 H31J 129.2 . . ?
N303 C311 O301 120.8(9) . . ?
N303 C311 C312 128.3(9) . . ?
O301 C311 C312 110.8(7) . . ?
C315 C314 C313 115.7(10) . . ?
C315 C314 H31C 122.2 . . ?
C313 C314 H31C 122.2 . . ?
C314 C315 C316 122.4(10) . . ?
C314 C315 C30H 114.0(10) . . ?
C316 C315 C30H 122.0(9) . . ?
C314 C315 C31H 127.9(10) . . ?
C316 C315 C31H 106.3(9) . . ?
C30H C315 C31H 35.0(6) . . ?
C315 C316 C317 124.7(10) . . ?
C315 C316 H31D 117.6 . . ?
C317 C316 H31D 117.6 . . ?
C312 C317 C316 106.4(10) . . ?
C312 C317 H31E 126.8 . . ?
C316 C317 H31E 126.8 . . ?
O1CC C11C N303 107.6(13) . . ?
O1CC C11C O01C 65.2(11) . . ?
N303 C11C O01C 119.2(11) . . ?
O1CC C11C C313 110.6(12) . . ?
N303 C11C C313 117.1(9) . . ?
O01C C11C C313 121.6(12) . . ?
O1CC O01C C11C 48.7(8) . . ?
C11C O1CC O01C 66.2(11) . . ?
C313 C14C C15C 98.5(6) . . ?
C313 C14C H14G 130.8 . . ?
C15C C14C H14G 130.8 . . ?
C14C C15C C16C 137.8(8) . . ?
C14C C15C H15J 111.1 . . ?
C16C C15C H15J 111.1 . . ?
C17C C16C C15C 100.8(7) . . ?
C17C C16C C31H 133.6(8) . . ?
C15C C16C C31H 122.7(8) . . ?
C17C C16C C30H 142.2(11) . . ?
C15C C16C C30H 109.1(8) . . ?
C31H C16C C30H 38.6(7) . . ?
C16C C17C C312 139.1(8) . . ?
C16C C17C H17A 110.5 . . ?
C312 C17C H17A 110.5 . . ?
C322 N304 C318 119.7(4) . . ?
C322 N304 Zn1 115.7(3) . . ?
C318 N304 Zn1 124.6(3) . . ?
C323 N305 C327 120.9(4) . . ?
C323 N305 Zn1 114.9(3) . . ?
C327 N305 Zn1 123.9(3) . . ?
C328 N306 C326 131.4(5) . . ?
C328 N306 H30H 114.3 . . ?
C326 N306 H30H 114.3 . . ?
N304 C318 C319 122.7(5) . . ?
N304 C318 H31F 118.6 . . ?
C319 C318 H31F 118.6 . . ?
C318 C319 C320 116.3(5) . . ?
C318 C319 H31G 121.8 . . ?
C320 C319 H31G 121.8 . . ?
C321 C320 C319 121.2(5) . . ?
C321 C320 H32A 119.4 . . ?
C319 C320 H32A 119.4 . . ?
C320 C321 C322 118.3(5) . . ?
C320 C321 H32B 120.8 . . ?
C322 C321 H32B 120.8 . . ?
N304 C322 C321 121.7(4) . . ?
N304 C322 C323 115.3(4) . . ?
C321 C322 C323 123.0(4) . . ?
N305 C323 C324 119.2(4) . . ?
N305 C323 C322 117.9(4) . . ?
C324 C323 C322 122.8(4) . . ?
C325 C324 C323 122.0(5) . . ?
C325 C324 H32C 119.0 . . ?
C323 C324 H32C 119.0 . . ?
C324 C325 C326 118.0(5) . . ?
C324 C325 H32D 121.0 . . ?
C326 C325 H32D 121.0 . . ?
C327 C326 C325 117.6(4) . . ?
C327 C326 N306 117.7(4) . . ?
C325 C326 N306 124.6(4) . . ?
N305 C327 C326 122.2(4) . . ?
N305 C327 H32E 118.9 . . ?
C326 C327 H32E 118.9 . . ?
O302 C328 N306 118.9(6) . . ?
O302 C328 C329 119.4(5) . . ?
N306 C328 C329 121.4(5) . . ?
C334 C329 C330 122.6(6) . . ?
C334 C329 C328 118.8(6) . . ?
C330 C329 C328 118.4(5) . . ?
C329 C330 C331 117.7(5) . . ?
C329 C330 H33B 121.2 . . ?
C331 C330 H33B 121.2 . . ?
C332 C331 C330 118.4(7) . . ?
C332 C331 H33C 120.8 . . ?
C330 C331 H33C 120.8 . . ?
C333 C332 C331 121.4(7) . . ?
C333 C332 C30H 128.4(8) . . ?
C331 C332 C30H 108.8(8) . . ?
C333 C332 C31G 99.2(7) . . ?
C331 C332 C31G 136.6(8) . . ?
C30H C332 C31G 40.0(6) . . ?
C332 C333 C334 124.2(7) . . ?
C332 C333 H33D 117.9 . . ?
C334 C333 H33D 117.9 . . ?
C329 C334 C333 115.5(7) . . ?
C329 C334 H33E 122.2 . . ?
C333 C334 H33E 122.2 . . ?
C339 N307 C335 117.6(4) . . ?
C339 N307 Zn2 116.5(3) . . ?
C335 N307 Zn2 125.8(3) . . ?
C340 N308 C344 119.2(4) . . ?
C340 N308 Zn2 115.4(3) . . ?
C344 N308 Zn2 125.4(3) . . ?
C345 N309 C343 131.6(5) . . ?
C345 N309 H30I 114.2 . . ?
C343 N309 H30I 114.2 . . ?
N307 C335 C336 123.8(5) . . ?
N307 C335 H33F 118.1 . . ?
C336 C335 H33F 118.1 . . ?
C337 C336 C335 117.3(5) . . ?
C337 C336 H33G 121.3 . . ?
C335 C336 H33G 121.3 . . ?
C336 C337 C338 121.3(5) . . ?
C336 C337 H33H 119.4 . . ?
C338 C337 H33H 119.4 . . ?
C339 C338 C337 116.9(5) . . ?
C339 C338 H33I 121.6 . . ?
C337 C338 H33I 121.6 . . ?
N307 C339 C338 123.0(4) . . ?
N307 C339 C340 117.6(4) . . ?
C338 C339 C340 119.4(4) . . ?
N308 C340 C341 121.7(4) . . ?
N308 C340 C339 114.7(4) . . ?
C341 C340 C339 123.6(4) . . ?
C340 C341 C342 119.1(4) . . ?
C340 C341 H34B 120.4 . . ?
C342 C341 H34B 120.4 . . ?
C341 C342 C343 118.7(4) . . ?
C341 C342 H34C 120.7 . . ?
C343 C342 H34C 120.7 . . ?
C344 C343 N309 120.4(4) . . ?
C344 C343 C342 118.5(4) . . ?
N309 C343 C342 121.1(4) . . ?
N308 C344 C343 122.8(4) . . ?
N308 C344 H34D 118.6 . . ?
C343 C344 H34D 118.6 . . ?
N309 C345 O303 123.5(5) . . ?
N309 C345 C346 120.3(5) . . ?
O303 C345 C346 116.1(5) . . ?
C351 C346 C347 129.9(6) . . ?
C351 C346 C345 116.1(6) . . ?
C347 C346 C345 114.0(5) . . ?
C348 C347 C346 110.6(7) . . ?
C348 C347 H34E 124.7 . . ?
C346 C347 H34E 124.7 . . ?
C347 C348 C349 122.7(9) . . ?
C347 C348 H34F 118.7 . . ?
C349 C348 H34F 118.7 . . ?
C350 C349 C348 126.9(7) . . ?
C350 C349 C31G 109.7(8) . . ?
C348 C349 C31G 121.9(8) . . ?
C350 C349 C30G 129.0(9) . . ?
C348 C349 C30G 100.7(8) . . ?
C31G C349 C30G 38.7(6) . . ?
C349 C350 C351 110.8(8) . . ?
C349 C350 H35A 124.6 . . ?
C351 C350 H35A 124.6 . . ?
C346 C351 C350 118.5(7) . . ?
C346 C351 H35B 120.8 . . ?
C350 C351 H35B 120.8 . . ?
C361 N311 C357 119.5(5) . . ?
C361 N311 Zn5 127.3(4) . . ?
C357 N311 Zn5 113.2(4) . . ?
C62C N312 C360 134.0(8) . . ?
C362 N312 C360 129.7(7) . . ?
C62C N312 H31K 111.1 . . ?
C360 N312 H31K 114.9 . . ?
C362 N312 H31I 114.5 . . ?
C360 N312 H31I 115.8 . . ?
C31H C30G C31G 89.3(16) . . ?
C31H C30G C366 76.1(14) . . ?
C31G C30G C366 165.4(16) . . ?
C31H C30G C30H 44.6(12) . . ?
C31G C30G C30H 47.0(10) . . ?
C366 C30G C30H 119.2(13) . . ?
C31H C30G C67C 79.8(14) . . ?
C31G C30G C67C 168.0(15) . . ?
C30H C30G C67C 123.5(12) . . ?
C31H C30G C349 153.7(17) . . ?
C31G C30G C349 64.9(10) . . ?
C366 C30G C349 129.4(11) . . ?
C30H C30G C349 111.3(11) . . ?
C67C C30G C349 125.2(10) . . ?
C31H C30H C31G 88.2(15) . . ?
C31H C30H C30G 39.2(10) . . ?
C31G C30H C30G 51.1(10) . . ?
C31H C30H C332 154.5(16) . . ?
C31G C30H C332 70.4(11) . . ?
C30G C30H C332 121.5(12) . . ?
C31H C30H C16C 66.9(12) . . ?
C31G C30H C16C 150.1(15) . . ?
C30G C30H C16C 106.1(11) . . ?
C332 C30H C16C 127.9(9) . . ?
C31H C30H C315 75.4(12) . . ?
C31G C30H C315 162.0(15) . . ?
C30G C30H C315 114.1(12) . . ?
C332 C30H C315 123.2(9) . . ?
C30H C31G C30G 81.9(14) . . ?
C30H C31G C31H 44.6(10) . . ?
C30G C31G C31H 39.2(9) . . ?
C30H C31G C332 69.7(11) . . ?
C30G C31G C332 151.6(14) . . ?
C31H C31G C332 113.0(10) . . ?
C30H C31G C349 156.2(14) . . ?
C30G C31G C349 76.4(11) . . ?
C31H C31G C349 115.4(10) . . ?
C332 C31G C349 131.5(10) . . ?
C30G C31H C30H 96.2(18) . . ?
C30G C31H C31G 51.4(12) . . ?
C30H C31H C31G 47.2(10) . . ?
C30G C31H C366 66.9(13) . . ?
C30H C31H C366 157.9(15) . . ?
C31G C31H C366 118.3(11) . . ?
C30G C31H C16C 170.7(18) . . ?
C30H C31H C16C 74.5(12) . . ?
C31G C31H C16C 119.6(11) . . ?
C30G C31H C67C 68.3(13) . . ?
C30H C31H C67C 161.3(14) . . ?
C31G C31H C67C 119.5(10) . . ?
C16C C31H C67C 120.8(10) . . ?
C30G C31H C315 163.1(17) . . ?
C30H C31H C315 69.6(11) . . ?
C31G C31H C315 116.4(10) . . ?
C366 C31H C315 124.0(10) . . ?
C352 C353 C354 117.9(8) . . ?
C352 C353 H35C 121.0 . . ?
C354 C353 H35C 121.0 . . ?
C353 C354 C355 115.7(7) . . ?
C353 C354 H35D 122.2 . . ?
C355 C354 H35D 122.2 . . ?
C356 C355 C354 113.4(7) . . ?
C356 C355 H35E 123.3 . . ?
C354 C355 H35E 123.3 . . ?
C353 C352 N310 120.7(7) . . ?
C353 C352 H35F 119.7 . . ?
N310 C352 H35F 119.7 . . ?
C356 N310 C352 118.0(7) . . ?
C356 N310 Zn5 110.9(5) . . ?
C352 N310 Zn5 131.0(5) . . ?
N310 C356 C355 119.9(7) . . ?
N310 C356 C357 118.0(7) . . ?
C355 C356 C357 118.2(6) . . ?
N10C C56C C357 109.1(9) . . ?
N10C C56C C55C 116.0(10) . . ?
C357 C56C C55C 133.5(9) . . ?
C56C N10C C52C 123.4(10) . . ?
C56C N10C Zn5 119.4(7) . . ?
C52C N10C Zn5 117.0(6) . . ?
C55C C54C C53C 112.9(10) . . ?
C55C C54C H54B 123.6 . . ?
C53C C54C H54B 123.6 . . ?
C52C C53C C54C 125.2(11) . . ?
C52C C53C H53B 117.4 . . ?
C54C C53C H53B 117.4 . . ?
C53C C52C N10C 115.8(10) . . ?
C53C C52C H52B 122.1 . . ?
N10C C52C H52B 122.1 . . ?
C54C C55C C56C 125.0(10) . . ?
C54C C55C H55B 117.5 . . ?
C56C C55C H55B 117.5 . . ?
C358 C357 N311 121.4(6) . . ?
C358 C357 C56C 112.9(8) . . ?
N311 C357 C56C 124.9(7) . . ?
C358 C357 C356 125.6(7) . . ?
N311 C357 C356 112.9(5) . . ?
C357 C358 C359 125.0(7) . . ?
C357 C358 H35G 117.5 . . ?
C359 C358 H35G 117.5 . . ?
C358 C359 C360 112.1(6) . . ?
C358 C359 H35H 124.0 . . ?
C360 C359 H35H 124.0 . . ?
C361 C360 N312 123.3(6) . . ?
C361 C360 C359 118.3(6) . . ?
N312 C360 C359 118.4(5) . . ?
N311 C361 C360 123.6(6) . . ?
N311 C361 H36A 118.2 . . ?
C360 C361 H36A 118.2 . . ?
C368 C363 C364 130.9(6) . . ?
C64C C363 C68C 114.0(6) . . ?
C368 C363 C362 117.8(6) . . ?
C364 C363 C362 109.6(6) . . ?
C64C C363 H36F 123.5 . . ?
C68C C363 H36F 122.5 . . ?
O304 C362 N312 122.3(11) . . ?
O304 C362 C363 116.5(10) . . ?
N312 C362 C363 121.1(9) . . ?
C363 C364 C365 111.5(6) . . ?
C363 C364 H36B 124.2 . . ?
C365 C364 H36B 124.2 . . ?
C364 C365 C366 123.8(8) . . ?
C364 C365 H36C 118.1 . . ?
C366 C365 H36C 118.1 . . ?
C30G C366 C367 103.1(8) . . ?
C30G C366 C365 142.1(9) . . ?
C367 C366 C365 113.0(7) . . ?
C30G C366 C31H 37.1(7) . . ?
C367 C366 C31H 128.7(8) . . ?
C365 C366 C31H 116.0(8) . . ?
C366 C367 C368 128.3(7) . . ?
C366 C367 H36D 115.9 . . ?
C368 C367 H36D 115.9 . . ?
C363 C368 C367 108.8(6) . . ?
C363 C368 H36E 125.6 . . ?
C367 C368 H36E 125.6 . . ?
N312 C62C O04C 122.0(12) . . ?
N312 C62C C64C 123.6(11) . . ?
O04C C62C C64C 111.6(9) . . ?
C363 C64C C65C 124.0(7) . . ?
C363 C64C C62C 109.4(7) . . ?
C65C C64C C62C 123.1(8) . . ?
C64C C65C C66C 115.6(7) . . ?
C64C C65C H65A 122.2 . . ?
C66C C65C H65A 122.2 . . ?
C65C C66C C67C 123.3(7) . . ?
C65C C66C H66A 118.3 . . ?
C67C C66C H66A 118.3 . . ?
C66C C67C C68C 113.0(7) . . ?
C66C C67C C30G 116.4(8) . . ?
C68C C67C C30G 127.7(8) . . ?
C66C C67C C31H 96.6(7) . . ?
C68C C67C C31H 149.3(7) . . ?
C30G C67C C31H 31.9(6) . . ?
C67C C68C C363 123.5(7) . . ?
C67C C68C H68A 118.3 . . ?
C363 C68C H68A 118.3 . . ?
C405 N401 C401 119.2(4) . . ?
C405 N401 Zn1 116.9(3) . . ?
C401 N401 Zn1 123.4(3) . . ?
C410 N402 C406 119.3(3) . . ?
C410 N402 Zn1 125.7(3) . . ?
C406 N402 Zn1 115.0(3) . . ?
C411 N403 C409 127.7(4) . . ?
C411 N403 H40G 116.2 . . ?
C409 N403 H40G 116.2 . . ?
N401 C401 C402 121.7(4) . . ?
N401 C401 H40A 119.2 . . ?
C402 C401 H40A 119.2 . . ?
C403 C402 C401 118.5(4) . . ?
C403 C402 H40B 120.8 . . ?
C401 C402 H40B 120.7 . . ?
C402 C403 C404 121.9(5) . . ?
C402 C403 H40C 119.0 . . ?
C404 C403 H40C 119.0 . . ?
C403 C404 C405 115.6(4) . . ?
C403 C404 H40D 122.2 . . ?
C405 C404 H40D 122.2 . . ?
N401 C405 C404 122.9(4) . . ?
N401 C405 C406 116.6(3) . . ?
C404 C405 C406 120.4(4) . . ?
N402 C406 C407 120.4(4) . . ?
N402 C406 C405 114.9(4) . . ?
C407 C406 C405 124.4(4) . . ?
C408 C407 C406 119.7(4) . . ?
C408 C407 H40E 120.2 . . ?
C406 C407 H40E 120.2 . . ?
C407 C408 C409 119.3(4) . . ?
C407 C408 H40F 120.3 . . ?
C409 C408 H40F 120.3 . . ?
C410 C409 C408 117.9(4) . . ?
C410 C409 N403 119.2(4) . . ?
C408 C409 N403 122.8(4) . . ?
N402 C410 C409 123.1(4) . . ?
N402 C410 H41B 118.5 . . ?
C409 C410 H41B 118.5 . . ?
O401 C411 N403 121.5(4) . . ?
O401 C411 C412 120.7(4) . . ?
N403 C411 C412 117.8(4) . . ?
C413 C412 C417 118.3(5) . . ?
C413 C412 C411 122.8(4) . . ?
C417 C412 C411 118.9(4) . . ?
C412 C413 C414 119.9(5) . . ?
C412 C413 H41C 120.0 . . ?
C414 C413 H41C 120.0 . . ?
C415 C414 C413 120.6(5) . . ?
C415 C414 H41D 119.7 . . ?
C413 C414 H41D 119.7 . . ?
C414 C415 C416 117.9(5) . . ?
C414 C415 C40G 119.3(5) . . ?
C416 C415 C40G 122.8(5) . . ?
C417 C416 C415 122.7(5) . . ?
C417 C416 H41E 118.6 . . ?
C415 C416 H41E 118.6 . . ?
C416 C417 C412 120.5(5) . . ?
C416 C417 H41F 119.7 . . ?
C412 C417 H41F 119.7 . . ?
C422 N404 C418 119.2(7) . . ?
C422 N404 Zn8 119.4(5) . . ?
C418 N404 Zn8 121.2(6) . . ?
C423 N405 C427 117.2(7) . . ?
C423 N405 Zn8 116.1(5) . . ?
C427 N405 Zn8 126.6(5) . . ?
N404 C418 C419 117.8(8) . . ?
N404 C418 H41G 121.1 . . ?
C419 C418 H41G 121.1 . . ?
C420 C419 C418 123.4(9) . . ?
C420 C419 H41H 118.3 . . ?
C418 C419 H41H 118.3 . . ?
C419 C420 C421 118.0(9) . . ?
C419 C420 H42B 121.0 . . ?
C421 C420 H42B 121.0 . . ?
C420 C421 C422 117.5(8) . . ?
C420 C421 H42C 121.2 . . ?
C422 C421 H42C 121.2 . . ?
N404 C422 C421 122.9(7) . . ?
N404 C422 C423 116.2(7) . . ?
C421 C422 C423 119.8(7) . . ?
N405 C423 C424 122.8(7) . . ?
N405 C423 C422 114.3(7) . . ?
C424 C423 C422 122.8(8) . . ?
C423 C424 C425 118.5(8) . . ?
C423 C424 H42D 120.7 . . ?
C425 C424 H42D 120.8 . . ?
C426 C425 C424 118.2(8) . . ?
C426 C425 H42E 120.9 . . ?
C424 C425 H42E 120.9 . . ?
C427 C426 C425 121.1(8) . . ?
C427 C426 N406 118.4(7) . . ?
C425 C426 N406 119.7(7) . . ?
C426 C427 N405 121.8(8) . . ?
C426 C427 H42F 119.1 . . ?
N405 C427 H42F 119.1 . . ?
C428 N406 C426 123.8(7) . . ?
C428 N406 H40I 118.1 . . ?
C426 N406 H40I 118.1 . . ?
O402 C428 N406 127.4(8) . . ?
O402 C428 C429 120.1(7) . . ?
N406 C428 C429 110.6(7) . . ?
C429 C430 C431 117.2(7) . . ?
C429 C430 H43A 121.4 . . ?
C431 C430 H43A 121.4 . . ?
C430 C429 C434 121.9(7) . . ?
C430 C429 C428 123.2(7) . . ?
C434 C429 C428 114.8(7) . . ?
C432 C431 C430 121.2(8) . . ?
C432 C431 H43B 119.4 . . ?
C430 C431 H43B 119.4 . . ?
C431 C432 C433 120.3(7) . . ?
C431 C432 C41G 117.4(7) . . ?
C433 C432 C41G 122.4(6) . . ?
C432 C433 C434 120.8(7) . . ?
C432 C433 H43C 119.6 . . ?
C434 C433 H43C 119.6 . . ?
C433 C434 C429 118.3(7) . . ?
C433 C434 H43D 120.8 . . ?
C429 C434 H43D 120.8 . . ?
C22D N04D C18D 120.5(12) . . ?
C22D N04D Zn8 111.0(9) . . ?
C18D N04D Zn8 127.7(9) . . ?
C27D N05D C23D 115.2(11) . . ?
C27D N05D Zn8 124.8(9) . . ?
C23D N05D Zn8 118.6(8) . . ?
C26D N06D C28D 141.4(13) . . ?
C26D N06D H06A 109.3 . . ?
C28D N06D H06A 109.3 . . ?
N04D C22D C21D 121.3(13) . . ?
N04D C22D C23D 122.2(13) . . ?
C21D C22D C23D 111.0(12) . . ?
N04D C18D C19D 118.7(14) . . ?
N04D C18D H18A 120.6 . . ?
C19D C18D H18A 120.6 . . ?
C20D C19D C18D 123.3(16) . . ?
C20D C19D H19A 118.4 . . ?
C18D C19D H19A 118.4 . . ?
C19D C20D C21D 117.1(16) . . ?
C19D C20D H20J 121.4 . . ?
C21D C20D H20J 121.4 . . ?
C24D C23D N05D 122.9(13) . . ?
C24D C23D C22D 129.6(14) . . ?
N05D C23D C22D 107.4(12) . . ?
C22D C21D C20D 113.6(14) . . ?
C22D C21D H21I 123.2 . . ?
C20D C21D H21I 123.2 . . ?
C27D C26D C25D 118.8(14) . . ?
C27D C26D N06D 126.4(14) . . ?
C25D C26D N06D 114.5(13) . . ?
C23D C24D C25D 117.9(13) . . ?
C23D C24D H24G 121.1 . . ?
C25D C24D H24G 121.1 . . ?
C26D C27D N05D 126.2(13) . . ?
C26D C27D H27A 116.9 . . ?
N05D C27D H27A 116.9 . . ?
C26D C25D C24D 118.0(13) . . ?
C26D C25D H25I 121.0 . . ?
C24D C25D H25I 121.0 . . ?
O02D C28D N06D 117.2(13) . . ?
O02D C28D C30D 117.9(13) . . ?
N06D C28D C30D 124.2(13) . . ?
C29D C30D C31D 124.6(11) . . ?
C29D C30D C28D 121.3(11) . . ?
C31D C30D C28D 113.4(11) . . ?
C30D C29D C34D 114.3(11) . . ?
C30D C29D H29A 122.8 . . ?
C34D C29D H29A 122.8 . . ?
C30D C31D C32D 113.4(11) . . ?
C30D C31D H31L 123.3 . . ?
C32D C31D H31L 123.3 . . ?
C33D C32D C31D 126.7(11) . . ?
C33D C32D H32F 116.6 . . ?
C31D C32D H32F 116.6 . . ?
C34D C33D C32D 113.7(11) . . ?
C34D C33D C41G 122.3(9) . . ?
C32D C33D C41G 122.0(10) . . ?
C33D C34D C29D 125.1(11) . . ?
C33D C34D H34G 117.5 . . ?
C29D C34D H34G 117.4 . . ?
O03D O403 C445 64.6(13) . . ?
O403 O03D C445 81.6(14) . . ?
C439 N407 C435 121.4(5) . . ?
C439 N407 Zn7 114.9(4) . . ?
C435 N407 Zn7 123.6(4) . . ?
C440 N408 C444 118.6(5) . . ?
C440 N408 Zn7 117.1(4) . . ?
C444 N408 Zn7 123.9(4) . . ?
C445 N409 C443 126.0(6) . . ?
C445 N409 H40H 117.0 . . ?
C443 N409 H40H 117.0 . . ?
N407 C435 C436 120.0(6) . . ?
N407 C435 H43E 120.0 . . ?
C436 C435 H43E 120.0 . . ?
C435 C436 C437 121.5(7) . . ?
C435 C436 H43F 119.2 . . ?
C437 C436 H43F 119.2 . . ?
C436 C437 C438 114.9(7) . . ?
C436 C437 H43G 122.6 . . ?
C438 C437 H43G 122.6 . . ?
C439 C438 C437 119.4(7) . . ?
C439 C438 H43H 120.3 . . ?
C437 C438 H43H 120.3 . . ?
N407 C439 C438 122.1(6) . . ?
N407 C439 C440 118.3(5) . . ?
C438 C439 C440 119.4(6) . . ?
N408 C440 C441 120.5(6) . . ?
N408 C440 C439 114.3(5) . . ?
C441 C440 C439 125.2(6) . . ?
C440 C441 C442 123.5(6) . . ?
C440 C441 H44B 118.2 . . ?
C442 C441 H44B 118.2 . . ?
C443 C442 C441 113.4(6) . . ?
C443 C442 H44C 123.3 . . ?
C441 C442 H44C 123.3 . . ?
C444 C443 C442 121.5(6) . . ?
C444 C443 N409 116.8(6) . . ?
C442 C443 N409 121.7(6) . . ?
C443 C444 N408 122.5(5) . . ?
C443 C444 H44D 118.8 . . ?
N408 C444 H44D 118.8 . . ?
O03D C445 N409 123.6(9) . . ?
O03D C445 O403 33.8(7) . . ?
N409 C445 O403 123.7(9) . . ?
O03D C445 C446 114.1(9) . . ?
N409 C445 C446 119.6(7) . . ?
O403 C445 C446 113.6(8) . . ?
C447 C446 C451 128.4(7) . . ?
C447 C446 C445 116.4(7) . . ?
C451 C446 C445 115.2(6) . . ?
C446 C447 C448 116.0(8) . . ?
C446 C447 H44E 122.0 . . ?
C448 C447 H44E 122.0 . . ?
C447 C448 C449 121.4(6) . . ?
C447 C448 H44F 119.3 . . ?
C449 C448 H44F 119.3 . . ?
C450 C449 C41G 122.5(6) . . ?
C450 C449 C448 117.3(6) . . ?
C41G C449 C448 120.2(5) . . ?
C449 C450 C451 122.2(6) . . ?
C449 C450 H45A 118.9 . . ?
C451 C450 H45A 118.9 . . ?
C446 C451 C450 114.6(6) . . ?
C446 C451 H45B 122.7 . . ?
C450 C451 H45B 122.7 . . ?
C41G C40G C415 124.4(5) . . ?
C41G C40G C67D 118.4(6) . . ?
C415 C40G C67D 117.1(6) . . ?
C41G C40G C466 119.0(6) . . ?
C415 C40G C466 112.5(6) . . ?
C40G C41G C449 125.1(6) . . ?
C40G C41G C33D 119.8(8) . . ?
C449 C41G C33D 113.3(7) . . ?
C40G C41G C432 117.0(6) . . ?
C449 C41G C432 117.9(6) . . ?
C452 N410 C456 118.4(5) . . ?
C452 N410 Zn6 128.0(4) . . ?
C456 N410 Zn6 113.4(3) . . ?
C461 N411 C457 120.6(5) . . ?
C461 N411 Zn6 124.3(3) . . ?
C457 N411 Zn6 115.0(3) . . ?
C62D N412 C460 127.0(8) . . ?
C462 N412 C460 131.0(7) . . ?
C62D N412 H41J 116.4 . . ?
C460 N412 H41J 116.5 . . ?
C462 N412 H41I 114.6 . . ?
C460 N412 H41I 114.3 . . ?
N410 C452 C453 124.4(6) . . ?
N410 C452 H45C 117.8 . . ?
C453 C452 H45C 117.8 . . ?
C452 C453 C454 117.2(6) . . ?
C452 C453 H45D 121.4 . . ?
C454 C453 H45D 121.4 . . ?
C453 C454 C455 122.3(6) . . ?
C453 C454 H45E 118.9 . . ?
C455 C454 H45E 118.9 . . ?
C454 C455 C456 113.8(6) . . ?
C454 C455 H45F 123.1 . . ?
C456 C455 H45F 123.1 . . ?
N410 C456 C455 123.4(5) . . ?
N410 C456 C457 117.4(5) . . ?
C455 C456 C457 118.9(6) . . ?
N411 C457 C458 122.2(5) . . ?
N411 C457 C456 116.3(5) . . ?
C458 C457 C456 121.5(6) . . ?
C457 C458 C459 117.8(6) . . ?
C457 C458 H45G 121.1 . . ?
C459 C458 H45G 121.1 . . ?
C460 C459 C458 116.9(7) . . ?
C460 C459 H45H 121.5 . . ?
C458 C459 H45H 121.5 . . ?
C459 C460 C461 120.0(5) . . ?
C459 C460 N412 118.8(6) . . ?
C461 C460 N412 121.2(5) . . ?
N411 C461 C460 122.0(5) . . ?
N411 C461 H46A 119.0 . . ?
C460 C461 H46A 119.0 . . ?
C468 C463 C464 149.6(12) . . ?
C464 C463 C68D 98.3(7) . . ?
C468 C463 C462 108.5(11) . . ?
C464 C463 C462 101.8(7) . . ?
C464 C463 H46E 129.7 . . ?
C68D C463 H46E 132.0 . . ?
C65D C464 C463 155.5(10) . . ?
C463 C464 C465 97.7(7) . . ?
C65D C464 C62D 105.4(9) . . ?
C463 C464 C62D 99.1(7) . . ?
C463 C464 H46F 129.4 . . ?
C465 C464 H46F 132.9 . . ?
O04' O404 C462 45.5(14) . . ?
O404 O04' C462 98.7(19) . . ?
O04' C462 N412 123.0(12) . . ?
O04' C462 O404 35.8(10) . . ?
N412 C462 O404 118.8(12) . . ?
O04' C462 C463 119.0(11) . . ?
N412 C462 C463 118.0(9) . . ?
O404 C462 C463 111.9(11) . . ?
C466 C465 C464 113.8(10) . . ?
C466 C465 H46B 123.1 . . ?
C464 C465 H46B 123.1 . . ?
C467 C466 C465 121.9(12) . . ?
C467 C466 C40G 124.3(10) . . ?
C465 C466 C40G 106.5(9) . . ?
C468 C467 C466 114.0(12) . . ?
C468 C467 H46C 123.0 . . ?
C466 C467 H46C 123.0 . . ?
C463 C468 C467 120.9(15) . . ?
C463 C468 H46D 119.5 . . ?
C467 C468 H46D 119.5 . . ?
N412 C62D O4D 130.5(12) . . ?
N412 C62D C464 116.8(10) . . ?
O4D C62D C464 112.1(10) . . ?
C464 C65D C66D 105.3(12) . . ?
C464 C65D H65B 127.3 . . ?
C66D C65D H65B 127.3 . . ?
C65D C66D C67D 125.0(11) . . ?
C65D C66D H66B 117.5 . . ?
C67D C66D H66B 117.5 . . ?
C68D C67D C66D 118.4(10) . . ?
C68D C67D C40G 117.6(8) . . ?
C66D C67D C40G 123.9(8) . . ?
C67D C68D C463 117.2(9) . . ?
C67D C68D H68B 121.4 . . ?
C463 C68D H68B 121.4 . . ?
C505 N501 C501 119.7(4) . . ?
C505 N501 Zn2 116.4(3) . . ?
C501 N501 Zn2 123.9(4) . . ?
C506 N502 C510 117.0(4) . . ?
C506 N502 Zn2 118.1(3) . . ?
C510 N502 Zn2 124.8(3) . . ?
C511 N503 C509 128.9(5) . . ?
C511 N503 H50I 115.6 . . ?
C509 N503 H50I 115.6 . . ?
N501 C501 C502 118.6(5) . . ?
N501 C501 H50C 120.7 . . ?
C502 C501 H50C 120.7 . . ?
C503 C502 C501 120.4(6) . . ?
C503 C502 H50D 119.8 . . ?
C501 C502 H50D 119.8 . . ?
C502 C503 C504 121.3(6) . . ?
C502 C503 H50E 119.3 . . ?
C504 C503 H50E 119.3 . . ?
C505 C504 C503 115.2(5) . . ?
C505 C504 H50F 122.4 . . ?
C503 C504 H50F 122.4 . . ?
N501 C505 C504 124.8(5) . . ?
N501 C505 C506 116.5(4) . . ?
C504 C505 C506 118.7(5) . . ?
C507 C506 N502 121.7(5) . . ?
C507 C506 C505 125.3(5) . . ?
N502 C506 C505 113.0(4) . . ?
C506 C507 C508 123.8(5) . . ?
C506 C507 H50G 118.1 . . ?
C508 C507 H50G 118.1 . . ?
C507 C508 C509 114.7(5) . . ?
C507 C508 H50H 122.6 . . ?
C509 C508 H50H 122.6 . . ?
C510 C509 N503 120.1(4) . . ?
C510 C509 C508 119.4(5) . . ?
N503 C509 C508 120.5(4) . . ?
C509 C510 N502 123.2(4) . . ?
C509 C510 H51A 118.4 . . ?
N502 C510 H51A 118.4 . . ?
N503 C511 O501 124.4(6) . . ?
N503 C511 C512 118.7(5) . . ?
O501 C511 C512 116.5(6) . . ?
C517 C512 C513 119.2(6) . . ?
C517 C512 C511 121.8(6) . . ?
C513 C512 C511 119.0(6) . . ?
C516 C515 C514 118.9(7) . . ?
C516 C515 C50G 135.3(8) . . ?
C514 C515 C50G 105.6(7) . . ?
C516 C515 C51H 94.8(8) . . ?
C514 C515 C51H 145.1(8) . . ?
C50G C515 C51H 42.8(6) . . ?
C514 C513 C512 117.5(7) . . ?
C514 C513 H51B 121.3 . . ?
C512 C513 H51B 121.3 . . ?
C515 C514 C513 125.1(7) . . ?
C515 C514 H51C 117.4 . . ?
C513 C514 H51C 117.4 . . ?
C515 C516 C517 121.3(8) . . ?
C515 C516 H51D 119.4 . . ?
C517 C516 H51D 119.4 . . ?
C512 C517 C516 118.0(6) . . ?
C512 C517 H51E 121.0 . . ?
C516 C517 H51E 121.0 . . ?
C518 N504 C522 120.2(4) . . ?
C518 N504 Zn1 125.6(3) . . ?
C522 N504 Zn1 114.2(3) . . ?
C527 N505 C523 117.0(4) . . ?
C527 N505 Zn1 126.0(3) . . ?
C523 N505 Zn1 117.0(3) . . ?
C528 N506 C526 134.3(5) . . ?
C528 N506 H50J 112.9 . . ?
C526 N506 H50J 112.9 . . ?
N504 C518 C519 122.5(4) . . ?
N504 C518 H51F 118.7 . . ?
C519 C518 H51F 118.7 . . ?
C520 C519 C518 119.4(5) . . ?
C520 C519 H51G 120.3 . . ?
C518 C519 H51G 120.3 . . ?
C519 C520 C521 120.3(5) . . ?
C519 C520 H52C 119.8 . . ?
C521 C520 H52C 119.8 . . ?
C520 C521 C522 118.2(4) . . ?
C520 C521 H52D 120.9 . . ?
C522 C521 H52D 120.9 . . ?
N504 C522 C521 119.3(4) . . ?
N504 C522 C523 118.7(4) . . ?
C521 C522 C523 122.0(4) . . ?
C524 C523 N505 120.5(4) . . ?
C524 C523 C522 126.1(4) . . ?
N505 C523 C522 113.4(4) . . ?
C525 C524 C523 121.6(4) . . ?
C525 C524 H52E 119.2 . . ?
C523 C524 H52E 119.2 . . ?
C524 C525 C526 119.8(4) . . ?
C524 C525 H52F 120.1 . . ?
C526 C525 H52F 120.1 . . ?
C525 C526 N506 124.3(4) . . ?
C525 C526 C527 116.3(4) . . ?
N506 C526 C527 119.4(4) . . ?
N505 C527 C526 124.7(4) . . ?
N505 C527 H52G 117.7 . . ?
C526 C527 H52G 117.7 . . ?
N506 C528 O502 121.6(6) . . ?
N506 C528 C529 119.5(5) . . ?
O502 C528 C529 118.6(6) . . ?
C534 C529 C530 133.4(6) . . ?
C534 C529 C528 114.2(6) . . ?
C530 C529 C528 112.3(6) . . ?
C533 C532 C531 126.0(7) . . ?
C533 C532 C50G 115.6(6) . . ?
C531 C532 C50G 118.4(6) . . ?
C533 C532 C50H 114.3(9) . . ?
C531 C532 C50H 106.9(8) . . ?
C50G C532 C50H 38.0(7) . . ?
C531 C530 C529 109.2(7) . . ?
C531 C530 H53C 125.4 . . ?
C529 C530 H53C 125.4 . . ?
C530 C531 C532 123.3(7) . . ?
C530 C531 H53D 118.3 . . ?
C532 C531 H53D 118.3 . . ?
C532 C533 C534 107.9(6) . . ?
C532 C533 H53E 126.0 . . ?
C534 C533 H53E 126.0 . . ?
C529 C534 C533 117.0(6) . . ?
C529 C534 H53F 121.5 . . ?
C533 C534 H53F 121.5 . . ?
C539 N507 C535 121.8(5) . . ?
C539 N507 Zn6 117.0(4) . . ?
C535 N507 Zn6 121.1(4) . . ?
C540 N508 C544 122.4(5) . . ?
C540 N508 Zn6 114.9(4) . . ?
C544 N508 Zn6 122.6(4) . . ?
C545 N509 C543 127.3(6) . . ?
C545 N509 H50K 116.4 . . ?
C543 N509 H50K 116.4 . . ?
N507 C535 C536 111.6(6) . . ?
N507 C535 H53G 124.2 . . ?
C536 C535 H53G 124.2 . . ?
C537 C536 C535 127.8(7) . . ?
C537 C536 H53H 116.1 . . ?
C535 C536 H53H 116.1 . . ?
C536 C537 C538 117.4(7) . . ?
C536 C537 H53I 121.3 . . ?
C538 C537 H53I 121.3 . . ?
C537 C538 C539 122.2(7) . . ?
C537 C538 H53J 118.9 . . ?
C539 C538 H53J 118.9 . . ?
N507 C539 C538 119.1(6) . . ?
N507 C539 C540 116.0(5) . . ?
C538 C539 C540 124.9(6) . . ?
N508 C540 C541 118.1(5) . . ?
N508 C540 C539 118.3(6) . . ?
C541 C540 C539 123.6(6) . . ?
C542 C541 C540 120.7(6) . . ?
C542 C541 H54C 119.6 . . ?
C540 C541 H54C 119.6 . . ?
C541 C542 C543 121.2(7) . . ?
C541 C542 H54D 119.4 . . ?
C543 C542 H54D 119.4 . . ?
N509 C543 C542 120.7(6) . . ?
N509 C543 C544 122.7(6) . . ?
C542 C543 C544 116.5(6) . . ?
N508 C544 C543 120.9(5) . . ?
N508 C544 H54E 119.5 . . ?
C543 C544 H54E 119.5 . . ?
O03E C545 N509 123.4(8) . . ?
O03E C545 C546 119.0(7) . . ?
N509 C545 C546 113.9(6) . . ?
N509 C545 O503 106.2(6) . . ?
C546 C545 O503 121.8(7) . . ?
C546 C547 C548 119.0(7) . . ?
C546 C547 H54F 120.5 . . ?
C548 C547 H54F 120.5 . . ?
C549 C548 C547 116.0(7) . . ?
C549 C548 H54G 122.0 . . ?
C547 C548 H54G 122.0 . . ?
C550 C549 C548 127.8(7) . . ?
C550 C549 C51G 111.7(6) . . ?
C548 C549 C51G 118.6(6) . . ?
C550 C549 C50H 144.0(9) . . ?
C548 C549 C50H 87.9(8) . . ?
C51G C549 C50H 37.4(6) . . ?
C549 C550 C551 115.1(7) . . ?
C549 C550 H55C 122.5 . . ?
C551 C550 H55C 122.5 . . ?
C547 C546 C551 121.5(7) . . ?
C547 C546 C545 119.9(6) . . ?
C551 C546 C545 117.6(6) . . ?
C546 C551 C550 120.2(7) . . ?
C546 C551 H55D 119.9 . . ?
C550 C551 H55D 119.9 . . ?
C50H C50G C51H 79.6(14) . . ?
C50H C50G C51G 52.0(11) . . ?
C51H C50G C51G 46.6(9) . . ?
C50H C50G C515 146.1(14) . . ?
C51H C50G C515 73.3(10) . . ?
C51G C50G C515 115.4(8) . . ?
C50H C50G C532 71.2(11) . . ?
C51H C50G C532 143.4(12) . . ?
C51G C50G C532 120.2(9) . . ?
C515 C50G C532 122.4(7) . . ?
C51H C51G C50H 85.6(14) . . ?
C51H C51G C50G 56.0(10) . . ?
C50H C51G C50G 51.3(11) . . ?
C51H C51G C566 76.3(10) . . ?
C50H C51G C566 156.6(13) . . ?
C50G C51G C566 124.3(8) . . ?
C51H C51G C549 151.2(13) . . ?
C50H C51G C549 74.8(12) . . ?
C50G C51G C549 120.3(8) . . ?
C566 C51G C549 115.4(6) . . ?
C50G C50H C51G 76.7(15) . . ?
C50G C50H C51H 52.2(11) . . ?
C51G C50H C51H 44.6(10) . . ?
C50G C50H C532 70.9(12) . . ?
C51G C50H C532 142.2(17) . . ?
C51H C50H C532 119.3(14) . . ?
C50G C50H C549 135.4(16) . . ?
C51G C50H C549 67.8(11) . . ?
C51H C50H C549 109.7(13) . . ?
C532 C50H C549 126.3(11) . . ?
C51G C51H C50G 77.4(12) . . ?
C51G C51H C50H 49.8(11) . . ?
C50G C51H C50H 48.3(10) . . ?
C51G C51H C515 133.8(15) . . ?
C50G C51H C515 63.9(9) . . ?
C50H C51H C515 109.6(12) . . ?
C51G C51H C566 67.6(10) . . ?
C50G C51H C566 134.2(13) . . ?
C50H C51H C566 115.8(13) . . ?
C515 C51H C566 124.4(10) . . ?
C556 N510 C552 118.8(5) . . ?
C556 N510 Zn3 115.5(4) . . ?
C552 N510 Zn3 124.8(4) . . ?
C557 N511 C561 119.8(5) . . ?
C557 N511 Zn3 116.0(4) . . ?
C561 N511 Zn3 124.1(4) . . ?
C553 C552 N510 123.2(6) . . ?
C553 C552 H55E 118.4 . . ?
N510 C552 H55E 118.4 . . ?
C552 C553 C554 120.0(6) . . ?
C552 C553 H55F 120.0 . . ?
C554 C553 H55F 120.0 . . ?
C555 C554 C553 121.0(7) . . ?
C555 C554 H55G 119.5 . . ?
C553 C554 H55G 119.5 . . ?
C554 C555 C556 114.9(6) . . ?
C554 C555 H55H 122.5 . . ?
C556 C555 H55H 122.5 . . ?
N510 C556 C555 121.8(5) . . ?
N510 C556 C557 117.4(5) . . ?
C555 C556 C557 120.8(6) . . ?
N511 C557 C558 121.7(5) . . ?
N511 C557 C556 115.4(5) . . ?
C558 C557 C556 122.5(6) . . ?
C559 C558 C557 119.2(6) . . ?
C559 C558 H55I 120.4 . . ?
C557 C558 H55I 120.4 . . ?
C558 C559 C560 119.8(6) . . ?
C558 C559 H55J 120.1 . . ?
C560 C559 H55J 120.1 . . ?
C561 C560 C559 116.2(6) . . ?
C561 C560 N12E 120.4(7) . . ?
C559 C560 N12E 122.8(7) . . ?
C561 C560 N512 118.5(7) . . ?
C559 C560 N512 124.2(7) . . ?
N511 C561 C560 123.1(6) . . ?
N511 C561 H56A 118.5 . . ?
C560 C561 H56A 118.5 . . ?
C67E C566 C65E 123.0(7) . . ?
C567 C566 C565 118.1(6) . . ?
C567 C566 C51G 131.1(7) . . ?
C67E C566 C51G 98.7(6) . . ?
C65E C566 C51G 131.7(7) . . ?
C565 C566 C51G 110.7(6) . . ?
C567 C566 C51H 124.8(8) . . ?
C67E C566 C51H 107.7(7) . . ?
C65E C566 C51H 128.2(8) . . ?
C565 C566 C51H 105.3(7) . . ?
C51G C566 C51H 36.1(6) . . ?
O4EE O04E C62E 64.7(10) . . ?
O04E O4EE C62E 75.5(12) . . ?
O4EE C62E N12E 143.4(11) . . ?
O4EE C62E O04E 39.7(8) . . ?
N12E C62E O04E 130.0(12) . . ?
O4EE C62E C63E 112.0(9) . . ?
N12E C62E C63E 103.9(9) . . ?
O04E C62E C63E 97.3(9) . . ?
C560 N12E C62E 117.8(10) . . ?
C560 N12E H12H 121.1 . . ?
C62E N12E H12H 121.1 . . ?
C566 C67E C68E 117.3(9) . . ?
C566 C67E H67A 121.4 . . ?
C68E C67E H67A 121.4 . . ?
C63E C64E C65E 121.9(8) . . ?
C63E C64E H64A 119.1 . . ?
C65E C64E H64A 119.1 . . ?
C566 C65E C64E 118.8(9) . . ?
C566 C65E H65C 120.6 . . ?
C64E C65E H65C 120.6 . . ?
C64E C63E C68E 117.7(8) . . ?
C64E C63E C62E 123.2(8) . . ?
C68E C63E C62E 119.0(10) . . ?
C67E C68E C63E 121.4(11) . . ?
C67E C68E H68C 119.3 . . ?
C63E C68E H68C 119.3 . . ?
N512 C562 O504 129.5(13) . . ?
N512 C562 C563 109.1(10) . . ?
O504 C562 C563 115.5(11) . . ?
C562 N512 C560 111.3(10) . . ?
C562 N512 H51H 124.3 . . ?
C560 N512 H51H 124.3 . . ?
C566 C567 C568 119.2(9) . . ?
C566 C567 H56B 120.4 . . ?
C568 C567 H56B 120.4 . . ?
C568 C563 C564 123.9(8) . . ?
C568 C563 C562 117.2(8) . . ?
C564 C563 C562 118.2(9) . . ?
C565 C564 C563 115.4(9) . . ?
C565 C564 H56C 122.3 . . ?
C563 C564 H56C 122.3 . . ?
C564 C565 C566 122.4(8) . . ?
C564 C565 H56D 118.8 . . ?
C566 C565 H56D 118.8 . . ?
C563 C568 C567 117.7(8) . . ?
C563 C568 H56E 121.2 . . ?
C567 C568 H56E 121.2 . . ?
C605 N601 C601 118.7(5) . . ?
C605 N601 Zn4 114.9(4) . . ?
C601 N601 Zn4 126.2(4) . . ?
C602 C601 N601 121.6(5) . . ?
C602 C601 H60A 119.2 . . ?
N601 C601 H60A 119.2 . . ?
C603 C602 C601 119.4(6) . . ?
C603 C602 H60B 120.3 . . ?
C601 C602 H60B 120.3 . . ?
C602 C603 C604 122.3(6) . . ?
C602 C603 H60C 118.9 . . ?
C604 C603 H60C 118.9 . . ?
C605 C604 C603 115.2(5) . . ?
C605 C604 H60D 122.4 . . ?
C603 C604 H60D 122.4 . . ?
N601 C605 C604 122.9(5) . . ?
N601 C605 C06F 109.0(9) . . ?
C604 C605 C06F 126.2(9) . . ?
N601 C605 C606 120.8(6) . . ?
C604 C605 C606 116.2(6) . . ?
C06F N602 C10F 124.5(12) . . ?
C606 N602 C610 111.6(6) . . ?
C06F N602 Zn4 109.2(8) . . ?
C606 N602 Zn4 121.6(5) . . ?
C10F N602 Zn4 114.8(8) . . ?
C610 N602 Zn4 126.5(5) . . ?
C611 N603 C609 128.4(8) . . ?
C611 N603 H60H 115.8 . . ?
C609 N603 H60H 115.8 . . ?
C607 C606 N602 126.0(8) . . ?
C607 C606 C605 126.7(8) . . ?
N602 C606 C605 106.8(6) . . ?
C606 C607 C608 120.2(9) . . ?
C606 C607 H60E 119.9 . . ?
C608 C607 H60E 119.9 . . ?
C609 C608 C607 115.5(9) . . ?
C609 C608 H60F 122.2 . . ?
C607 C608 H60F 122.2 . . ?
C608 C609 C610 122.3(9) . . ?
C608 C609 N603 123.6(8) . . ?
C610 C609 N603 113.6(8) . . ?
C609 C610 N602 122.8(8) . . ?
C609 C610 H61B 118.6 . . ?
N602 C610 H61B 118.6 . . ?
C613 C612 C617 117.5(6) . . ?
C613 C612 C611 121.3(6) . . ?
C617 C612 C611 118.5(6) . . ?
C612 C613 C614 122.5(6) . . ?
C612 C613 H61C 118.7 . . ?
C614 C613 H61C 118.7 . . ?
C613 C614 C615 115.2(6) . . ?
C613 C614 H61D 122.4 . . ?
C615 C614 H61D 122.4 . . ?
C615 C616 C617 116.6(6) . . ?
C615 C616 H61E 121.7 . . ?
C617 C616 H61E 121.7 . . ?
C616 C617 C612 122.8(6) . . ?
C616 C617 H61F 118.6 . . ?
C612 C617 H61F 118.6 . . ?
C611 N03F C09F 124.0(13) . . ?
C611 N03F H03A 118.0 . . ?
C09F N03F H03A 118.0 . . ?
N602 C06F C605 120.2(14) . . ?
N602 C06F C07F 118.5(15) . . ?
C605 C06F C07F 117.0(15) . . ?
C08F C07F C06F 113.0(16) . . ?
C08F C07F H07A 123.5 . . ?
C06F C07F H07A 123.5 . . ?
C09F C08F C07F 117.6(17) . . ?
C09F C08F H08A 121.2 . . ?
C07F C08F H08A 121.2 . . ?
C10F C09F C08F 123.7(18) . . ?
C10F C09F N03F 116.0(17) . . ?
C08F C09F N03F 115.7(16) . . ?
C09F C10F N602 112.6(16) . . ?
C09F C10F H10M 123.7 . . ?
N602 C10F H10M 123.7 . . ?
C13F C12F C17F 128.1(8) . . ?
C13F C12F C611 100.0(6) . . ?
C17F C12F C611 131.3(7) . . ?
C12F C13F C14F 111.9(7) . . ?
C12F C13F H13J 124.1 . . ?
C14F C13F H13J 124.1 . . ?
C615 C14F C13F 127.1(8) . . ?
C615 C14F H14H 116.5 . . ?
C13F C14F H14H 116.5 . . ?
C17F C16F C615 126.0(8) . . ?
C17F C16F H16G 117.0 . . ?
C615 C16F H16G 117.0 . . ?
C12F C17F C16F 110.4(8) . . ?
C12F C17F H17B 124.8 . . ?
C16F C17F H17B 124.8 . . ?
O601 C611 N603 119.4(6) . . ?
O601 C611 N03F 122.2(8) . . ?
O601 C611 C12F 122.6(7) . . ?
N03F C611 C12F 107.2(8) . . ?
O601 C611 C612 115.1(5) . . ?
N603 C611 C612 122.1(6) . . ?
C616 C615 C614 124.9(5) . . ?
C14F C615 C16F 106.6(6) . . ?
C616 C615 C60G 93.3(6) . . ?
C14F C615 C60G 120.2(7) . . ?
C614 C615 C60G 140.5(6) . . ?
C16F C615 C60G 109.9(7) . . ?
C616 C615 C60H 124.4(6) . . ?
C14F C615 C60H 139.0(6) . . ?
C614 C615 C60H 109.7(5) . . ?
C16F C615 C60H 113.7(6) . . ?
C60G C615 C60H 37.6(6) . . ?
C622 N604 C618 122.8(6) . . ?
C622 N604 Zn7 114.7(4) . . ?
C618 N604 Zn7 122.5(5) . . ?
C627 N605 C623 117.7(5) . . ?
C627 N605 Zn7 127.8(4) . . ?
C623 N605 Zn7 114.2(4) . . ?
C28F N606 C626 133.4(8) . . ?
C628 N606 C626 133.0(6) . . ?
C28F N606 H60J 113.8 . . ?
C626 N606 H60J 112.5 . . ?
C628 N606 H60I 113.4 . . ?
C626 N606 H60I 113.6 . . ?
N604 C618 C619 117.6(7) . . ?
N604 C618 H61G 121.2 . . ?
C619 C618 H61G 121.2 . . ?
C620 C619 C618 122.1(7) . . ?
C620 C619 H61H 118.9 . . ?
C618 C619 H61H 118.9 . . ?
C619 C620 C621 116.7(7) . . ?
C619 C620 H62A 121.7 . . ?
C621 C620 H62A 121.7 . . ?
C620 C621 C622 119.3(7) . . ?
C620 C621 H62B 120.4 . . ?
C622 C621 H62B 120.4 . . ?
N604 C622 C621 120.8(6) . . ?
N604 C622 C623 120.3(6) . . ?
C621 C622 C623 118.8(6) . . ?
C624 C623 N605 120.0(6) . . ?
C624 C623 C622 126.1(6) . . ?
N605 C623 C622 113.6(5) . . ?
C623 C624 C625 120.1(6) . . ?
C623 C624 H62C 119.9 . . ?
C625 C624 H62C 119.9 . . ?
C626 C625 C624 119.6(6) . . ?
C626 C625 H62D 120.2 . . ?
C624 C625 H62D 120.2 . . ?
C625 C626 C627 119.0(6) . . ?
C625 C626 N606 122.2(6) . . ?
C627 C626 N606 118.7(5) . . ?
N605 C627 C626 123.3(6) . . ?
N605 C627 H62E 118.4 . . ?
C626 C627 H62E 118.4 . . ?
C633 C632 C631 121.9(7) . . ?
C31F C632 C61H 104.4(11) . . ?
C633 C632 C61H 104.1(7) . . ?
C631 C632 C61H 121.8(8) . . ?
C31F C632 C60G 135.2(12) . . ?
C633 C632 C60G 120.0(7) . . ?
C631 C632 C60G 118.1(7) . . ?
C61H C632 C60G 39.3(6) . . ?
C31F C632 C33F 121.5(12) . . ?
C61H C632 C33F 133.5(8) . . ?
C60G C632 C33F 100.8(8) . . ?
O602 O62' C628 55.8(12) . . ?
O62' O602 C628 87.3(15) . . ?
N606 C628 O602 115.8(10) . . ?
N606 C628 O62' 117.6(9) . . ?
O602 C628 O62' 36.9(8) . . ?
N606 C628 C629 121.5(8) . . ?
O602 C628 C629 120.7(11) . . ?
O62' C628 C629 116.1(9) . . ?
C629 C630 C631 116.1(8) . . ?
C629 C630 H63A 122.0 . . ?
C631 C630 H63A 122.0 . . ?
C629 C634 C633 115.7(9) . . ?
C629 C634 H63B 122.2 . . ?
C633 C634 H63B 122.2 . . ?
C634 C629 C630 127.1(9) . . ?
C634 C629 C628 116.8(8) . . ?
C630 C629 C628 115.3(8) . . ?
C630 C631 C632 112.2(8) . . ?
C630 C631 H63C 123.9 . . ?
C632 C631 H63C 123.9 . . ?
C634 C633 C632 121.7(9) . . ?
C634 C633 H63D 119.2 . . ?
C632 C633 H63D 119.2 . . ?
N606 C28F O02F 117.1(12) . . ?
N606 C28F C29F 100.8(11) . . ?
O02F C28F C29F 135.8(12) . . ?
C34F C29F C30F 107.4(12) . . ?
C34F C29F C28F 105.7(12) . . ?
C30F C29F C28F 136.7(13) . . ?
C34F C33F C632 109.4(11) . . ?
C34F C33F H33J 125.3 . . ?
C632 C33F H33J 125.3 . . ?
C31F C30F C29F 123.5(15) . . ?
C31F C30F H30L 118.2 . . ?
C29F C30F H30L 118.2 . . ?
C632 C31F C30F 124.3(16) . . ?
C632 C31F H31M 117.9 . . ?
C30F C31F H31M 117.9 . . ?
C29F C34F C33F 124.1(14) . . ?
C29F C34F H34H 117.9 . . ?
C33F C34F H34H 117.9 . . ?
N607 C635 C636 119.5(8) . . ?
N607 C635 H63E 120.3 . . ?
C636 C635 H63E 120.3 . . ?
C637 C636 C635 119.7(8) . . ?
C637 C636 H63F 120.1 . . ?
C635 C636 H63F 120.1 . . ?
C636 C637 C638 119.6(8) . . ?
C636 C637 H63G 120.2 . . ?
C638 C637 H63G 120.2 . . ?
C639 C638 C637 118.6(8) . . ?
C639 C638 H63H 120.7 . . ?
C637 C638 H63H 120.7 . . ?
C638 C639 N607 123.1(7) . . ?
C638 C639 C640 124.3(7) . . ?
N607 C639 C640 112.6(7) . . ?
C641 C640 N608 122.8(8) . . ?
C641 C640 C639 120.6(8) . . ?
N608 C640 C639 116.6(7) . . ?
C640 C641 C642 119.9(9) . . ?
C640 C641 H64B 120.1 . . ?
C642 C641 H64B 120.1 . . ?
C643 C642 C641 118.9(9) . . ?
C643 C642 H64C 120.5 . . ?
C641 C642 H64C 120.5 . . ?
C642 C643 C644 119.5(9) . . ?
C642 C643 N609 124.8(8) . . ?
C644 C643 N609 115.6(8) . . ?
N608 C644 C643 123.5(9) . . ?
N608 C644 H64D 118.3 . . ?
C643 C644 H64D 118.3 . . ?
C639 N607 C635 118.3(7) . . ?
C639 N607 Zn8 111.0(5) . . ?
C635 N607 Zn8 130.3(6) . . ?
C644 N608 C640 115.3(7) . . ?
C644 N608 Zn8 132.2(6) . . ?
C640 N608 Zn8 112.2(6) . . ?
N07F C35F C36F 117.2(8) . . ?
N07F C35F H35I 121.4 . . ?
C36F C35F H35I 121.4 . . ?
C37F C36F C35F 120.4(9) . . ?
C37F C36F H36G 119.8 . . ?
C35F C36F H36G 119.8 . . ?
N07F C39F C38F 122.6(9) . . ?
N07F C39F C40F 115.0(8) . . ?
C38F C39F C40F 122.5(8) . . ?
C36F C37F C38F 119.8(9) . . ?
C36F C37F H37A 120.1 . . ?
C38F C37F H37A 120.1 . . ?
C39F C38F C37F 116.8(8) . . ?
C39F C38F H38A 121.6 . . ?
C37F C38F H38A 121.6 . . ?
C41F C40F N08F 123.3(10) . . ?
C41F C40F C39F 121.1(10) . . ?
N08F C40F C39F 115.6(9) . . ?
C43F C42F C41F 108.1(10) . . ?
C43F C42F H42G 126.0 . . ?
C41F C42F H42G 126.0 . . ?
C44F C43F C42F 129.0(12) . . ?
C44F C43F N09F 118.5(11) . . ?
C42F C43F N09F 112.3(10) . . ?
C43F C44F N08F 124.4(11) . . ?
C43F C44F H44G 117.8 . . ?
N08F C44F H44G 117.8 . . ?
C40F C41F C42F 122.0(11) . . ?
C40F C41F H41K 119.0 . . ?
C42F C41F H41K 119.0 . . ?
C39F N07F C35F 122.2(8) . . ?
C39F N07F Zn8 123.3(6) . . ?
C35F N07F Zn8 114.5(5) . . ?
C40F N08F C44F 112.9(9) . . ?
C40F N08F Zn8 120.2(7) . . ?
C44F N08F Zn8 126.8(7) . . ?
C48F C649 C50F 129.1(11) . . ?
C48F C649 C61H 125.3(9) . . ?
C50F C649 C61H 104.3(9) . . ?
C650 C649 C61H 125.9(9) . . ?
C650 C649 C648 122.9(9) . . ?
C61H C649 C648 110.2(8) . . ?
C48F C649 C61G 119.6(9) . . ?
C50F C649 C61G 107.6(9) . . ?
C650 C649 C61G 100.7(8) . . ?
C61H C649 C61G 34.1(5) . . ?
C648 C649 C61G 134.7(8) . . ?
C647 C646 C651 128.6(10) . . ?
C47F C646 C51F 119.5(10) . . ?
C47F C646 C45F 133.2(10) . . ?
C51F C646 C45F 99.9(8) . . ?
C647 C646 C645 112.1(9) . . ?
C651 C646 C645 110.3(8) . . ?
N609 C645 O603 134.3(13) . . ?
N609 C645 C646 119.2(11) . . ?
O603 C645 C646 106.5(10) . . ?
C645 N609 C643 128.1(11) . . ?
C645 N609 H60G 115.9 . . ?
C643 N609 H60G 115.9 . . ?
C646 C647 C648 115.0(12) . . ?
C646 C647 H64E 122.5 . . ?
C648 C647 H64E 122.5 . . ?
C647 C648 C649 113.1(11) . . ?
C647 C648 H64F 123.5 . . ?
C649 C648 H64F 123.5 . . ?
C649 C650 C651 113.4(12) . . ?
C649 C650 H65D 123.3 . . ?
C651 C650 H65D 123.3 . . ?
C646 C651 C650 121.0(12) . . ?
C646 C651 H65E 119.5 . . ?
C650 C651 H65E 119.5 . . ?
C43F N09F C45F 120.6(9) . . ?
C43F N09F H09B 119.7 . . ?
C45F N09F H09B 119.7 . . ?
O3F C45F N09F 135.9(11) . . ?
O3F C45F C646 125.4(11) . . ?
N09F C45F C646 94.9(7) . . ?
C646 C47F C48F 124.3(13) . . ?
C646 C47F H47C 117.9 . . ?
C48F C47F H47C 117.9 . . ?
C649 C48F C47F 119.8(12) . . ?
C649 C48F H48A 120.1 . . ?
C47F C48F H48A 120.1 . . ?
C649 C50F C51F 114.0(13) . . ?
C649 C50F H50L 123.0 . . ?
C51F C50F H50L 123.0 . . ?
C50F C51F C646 111.3(11) . . ?
C50F C51F H51I 124.4 . . ?
C646 C51F H51I 124.4 . . ?
C60H C60G C61H 67.8(11) . . ?
C60H C60G C61G 37.7(8) . . ?
C61H C60G C61G 44.6(9) . . ?
C60H C60G C615 81.8(10) . . ?
C61H C60G C615 144.9(13) . . ?
C61G C60G C615 115.8(9) . . ?
C60H C60G C632 133.8(12) . . ?
C61H C60G C632 70.2(9) . . ?
C61G C60G C632 113.1(9) . . ?
C615 C60G C632 127.7(8) . . ?
C60H C61G C61H 84.2(15) . . ?
C60H C61G C60G 51.1(11) . . ?
C61H C61G C60G 53.7(10) . . ?
C60H C61G C666 71.5(11) . . ?
C61H C61G C666 146.9(13) . . ?
C60G C61G C666 118.3(9) . . ?
C60H C61G C649 145.6(14) . . ?
C61H C61G C649 71.2(10) . . ?
C60G C61G C649 121.6(9) . . ?
C666 C61G C649 118.3(7) . . ?
C61G C60H C60G 91.1(15) . . ?
C61G C60H C61H 52.6(11) . . ?
C60G C60H C61H 58.0(10) . . ?
C61G C60H C666 77.6(12) . . ?
C60G C60H C666 153.4(12) . . ?
C61H C60H C666 125.8(11) . . ?
C61G C60H C615 142.8(15) . . ?
C60G C60H C615 60.5(9) . . ?
C61H C60H C615 116.2(11) . . ?
C666 C60H C615 116.5(7) . . ?
C61G C61H C60G 81.6(13) . . ?
C61G C61H C60H 43.2(9) . . ?
C60G C61H C60H 54.2(9) . . ?
C61G C61H C649 74.7(11) . . ?
C60G C61H C649 148.8(13) . . ?
C60H C61H C649 114.1(11) . . ?
C61G C61H C632 147.5(15) . . ?
C60G C61H C632 70.5(10) . . ?
C60H C61H C632 121.6(11) . . ?
C649 C61H C632 123.2(8) . . ?
C656 N610 C652 121.4(6) . . ?
C656 N610 Zn5 115.7(4) . . ?
C652 N610 Zn5 122.5(4) . . ?
C657 N611 C661 118.0(5) . . ?
C657 N611 Zn5 116.6(4) . . ?
C661 N611 Zn5 125.3(4) . . ?
C62F N612 C660 131.7(10) . . ?
C662 N612 C660 130.3(8) . . ?
C62F N612 H61J 113.9 . . ?
C660 N612 H61J 114.3 . . ?
C662 N612 H61I 114.5 . . ?
C660 N612 H61I 115.2 . . ?
N610 C652 C653 118.0(7) . . ?
N610 C652 H65F 121.0 . . ?
C653 C652 H65F 121.0 . . ?
C654 C653 C652 118.6(8) . . ?
C654 C653 H65G 120.7 . . ?
C652 C653 H65G 120.7 . . ?
C653 C654 C655 120.3(9) . . ?
C653 C654 H65H 119.9 . . ?
C655 C654 H65H 119.9 . . ?
C656 C655 C654 120.2(8) . . ?
C656 C655 H65I 119.9 . . ?
C654 C655 H65I 119.9 . . ?
N610 C656 C655 121.4(7) . . ?
N610 C656 C657 117.2(6) . . ?
C655 C656 C657 121.4(6) . . ?
N611 C657 C658 122.5(6) . . ?
N611 C657 C656 114.4(5) . . ?
C658 C657 C656 122.6(6) . . ?
C657 C658 C659 118.5(6) . . ?
C657 C658 H65J 120.8 . . ?
C659 C658 H65J 120.8 . . ?
C660 C659 C658 118.8(6) . . ?
C660 C659 H65K 120.6 . . ?
C658 C659 H65K 120.6 . . ?
C661 C660 C659 118.0(6) . . ?
C661 C660 N612 121.1(5) . . ?
C659 C660 N612 120.9(5) . . ?
N611 C661 C660 123.9(5) . . ?
N611 C661 H66C 118.1 . . ?
C660 C661 H66C 118.1 . . ?
C667 C666 C665 120.8(6) . . ?
C65F C666 C67F 121.3(7) . . ?
C65F C666 C60H 98.1(7) . . ?
C667 C666 C60H 121.2(7) . . ?
C665 C666 C60H 115.4(7) . . ?
C67F C666 C60H 135.4(8) . . ?
C65F C666 C61G 128.1(7) . . ?
C667 C666 C61G 124.3(7) . . ?
C665 C666 C61G 112.9(6) . . ?
C67F C666 C61G 109.5(7) . . ?
C60H C666 C61G 30.9(5) . . ?
O64' O604 C662 103(2) . . ?
O604 O64' C662 51(2) . . ?
N612 C662 O604 118.4(15) . . ?
N612 C662 O64' 133.9(11) . . ?
O604 C662 O64' 25.9(10) . . ?
N612 C662 C663 119.7(10) . . ?
O604 C662 C663 121.3(13) . . ?
O64' C662 C663 104.9(10) . . ?
C664 C663 C668 119.3(9) . . ?
C664 C663 C662 119.2(8) . . ?
C668 C663 C662 120.8(8) . . ?
C665 C664 C663 120.0(9) . . ?
C665 C664 H66D 120.0 . . ?
C663 C664 H66D 120.0 . . ?
C664 C665 C666 121.2(8) . . ?
C664 C665 H66E 119.4 . . ?
C666 C665 H66E 119.4 . . ?
C666 C667 C668 116.0(8) . . ?
C666 C667 H66F 122.0 . . ?
C668 C667 H66F 122.0 . . ?
C663 C668 C667 120.6(9) . . ?
C663 C668 H66G 119.7 . . ?
C667 C668 H66G 119.7 . . ?
N612 C62F O04F 129.1(16) . . ?
N612 C62F C63F 120.0(13) . . ?
O04F C62F C63F 110.2(13) . . ?
C65F C64F C63F 120.1(10) . . ?
C65F C64F H64G 120.0 . . ?
C63F C64F H64G 120.0 . . ?
C68F C63F C64F 118.5(10) . . ?
C68F C63F C62F 117.1(9) . . ?
C64F C63F C62F 124.3(10) . . ?
C666 C65F C64F 119.9(10) . . ?
C666 C65F H65L 120.1 . . ?
C64F C65F H65L 120.1 . . ?
C68F C67F C666 117.6(9) . . ?
C68F C67F H67B 121.2 . . ?
C666 C67F H67B 121.2 . . ?
C63F C68F C67F 121.4(10) . . ?
C63F C68F H68D 119.3 . . ?
C67F C68F H68D 119.3 . . ?
F13 B1 F11 94.0(8) . . ?
F13 B1 F12' 118.9(8) . . ?
F13 B1 F14 110.3(6) . . ?
F11 B1 F14 130.7(8) . . ?
F12' B1 F14 103.8(7) . . ?
F13 B1 F11' 117.3(8) . . ?
F12' B1 F11' 105.0(7) . . ?
F14 B1 F11' 99.1(7) . . ?
F13 B1 F12 85.9(8) . . ?
F11 B1 F12 107.7(9) . . ?
F14 B1 F12 116.0(9) . . ?
F24 B2 F25 165.2(15) . . ?
F24 B2 F27 36.1(6) . . ?
F25 B2 F27 129.1(12) . . ?
F24 B2 F28 98.8(8) . . ?
F25 B2 F28 93.1(11) . . ?
F27 B2 F28 125.2(10) . . ?
F24 B2 F21 113.4(8) . . ?
F25 B2 F21 64.8(8) . . ?
F27 B2 F21 104.2(9) . . ?
F28 B2 F21 127.0(12) . . ?
F24 B2 F22 111.4(12) . . ?
F25 B2 F22 56.2(7) . . ?
F27 B2 F22 79.3(10) . . ?
F28 B2 F22 107.0(7) . . ?
F21 B2 F22 99.1(7) . . ?
F24 B2 F26 94.6(7) . . ?
F25 B2 F26 93.4(11) . . ?
F27 B2 F26 113.4(8) . . ?
F28 B2 F26 93.7(9) . . ?
F21 B2 F26 45.1(5) . . ?
F22 B2 F26 143.1(8) . . ?
F24 B2 F23 117.0(8) . . ?
F25 B2 F23 76.5(9) . . ?
F27 B2 F23 146.2(9) . . ?
F28 B2 F23 21.0(5) . . ?
F21 B2 F23 107.4(10) . . ?
F22 B2 F23 106.9(7) . . ?
F26 B2 F23 82.0(8) . . ?
F26 F21 B2 77.1(8) . . ?
F26 F21 F25 107.5(9) . . ?
B2 F21 F25 52.9(7) . . ?
F25 F22 B2 55.4(8) . . ?
F28 F23 B2 51.3(11) . . ?
F27 F24 B2 81.9(11) . . ?
B2 F25 F22 68.4(10) . . ?
B2 F25 F21 62.3(8) . . ?
F22 F25 F21 105.2(10) . . ?
F21 F26 B2 57.9(6) . . ?
F24 F27 B2 62.0(9) . . ?
F23 F28 B2 107.7(14) . . ?
F32 B3 F33 113.5(6) . . ?
F32 B3 F34 110.9(6) . . ?
F33 B3 F34 110.6(6) . . ?
F32 B3 F31 90.9(7) . . ?
F33 B3 F31 126.2(7) . . ?
F34 B3 F31 102.8(6) . . ?
F32 B3 F31' 115.2(8) . . ?
F33 B3 F31' 101.4(7) . . ?
F34 B3 F31' 104.4(6) . . ?
F31 B3 F31' 28.0(6) . . ?
F31' F31 B3 81.0(13) . . ?
F31 F31' B3 71.0(13) . . ?
F41 B4 F46 123.7(11) . . ?
F41 B4 F44 68.5(8) . . ?
F46 B4 F44 100.9(10) . . ?
F41 B4 F45 151.6(11) . . ?
F46 B4 F45 28.2(8) . . ?
F44 B4 F45 111.0(10) . . ?
F41 B4 F48 102.1(10) . . ?
F46 B4 F48 134.2(12) . . ?
F44 B4 F48 94.6(9) . . ?
F45 B4 F48 106.2(10) . . ?
F41 B4 F42 110.2(11) . . ?
F46 B4 F42 117.8(11) . . ?
F44 B4 F42 127.7(10) . . ?
F45 B4 F42 92.6(9) . . ?
F48 B4 F42 33.1(7) . . ?
F41 B4 F43 61.5(8) . . ?
F46 B4 F43 98.3(10) . . ?
F44 B4 F43 128.9(10) . . ?
F45 B4 F43 108.1(10) . . ?
F48 B4 F43 104.8(10) . . ?
F42 B4 F43 80.9(8) . . ?
F41 B4 F47 52.7(8) . . ?
F46 B4 F47 79.4(9) . . ?
F44 B4 F47 102.9(9) . . ?
F45 B4 F47 102.3(10) . . ?
F48 B4 F47 138.3(11) . . ?
F42 B4 F47 117.1(10) . . ?
F43 B4 F47 36.3(7) . . ?
F47 F41 B4 73.1(10) . . ?
F47 F41 F43 40.1(8) . . ?
B4 F41 F43 66.3(8) . . ?
F47 F41 F44 109.5(12) . . ?
B4 F41 F44 57.9(7) . . ?
F43 F41 F44 123.3(11) . . ?
F48 F42 B4 71.2(12) . . ?
F47 F43 F41 60.1(12) . . ?
F47 F43 B4 73.3(11) . . ?
F41 F43 B4 52.2(7) . . ?
B4 F44 F41 53.7(7) . . ?
F46 F45 B4 72.1(16) . . ?
F45 F46 B4 79.7(16) . . ?
F45 F46 F47 124(2) . . ?
B4 F46 F47 55.1(7) . . ?
F43 F47 F41 79.7(14) . . ?
F43 F47 B4 70.4(11) . . ?
F41 F47 B4 54.2(8) . . ?
F43 F47 F46 96.0(14) . . ?
F41 F47 F46 94.8(10) . . ?
B4 F47 F46 45.5(6) . . ?
F42 F48 B4 75.6(12) . . ?
F52 B5 F51 37.7(8) . . ?
F52 B5 F56 130.3(17) . . ?
F51 B5 F56 107.9(15) . . ?
F52 B5 F57 116.1(14) . . ?
F51 B5 F57 127.7(14) . . ?
F56 B5 F57 113.6(11) . . ?
F52 B5 F53 103.1(12) . . ?
F51 B5 F53 101.1(13) . . ?
F56 B5 F53 121.9(15) . . ?
F57 B5 F53 28.8(5) . . ?
F52 B5 F54 142.0(16) . . ?
F51 B5 F54 106.8(15) . . ?
F56 B5 F54 27.5(7) . . ?
F57 B5 F54 96.5(10) . . ?
F53 B5 F54 96.4(13) . . ?
F52 B5 F58 81.1(18) . . ?
F51 B5 F58 86.1(15) . . ?
F56 B5 F58 57.0(13) . . ?
F57 B5 F58 143.6(17) . . ?
F53 B5 F58 172.4(17) . . ?
F54 B5 F58 83.7(14) . . ?
F52 B5 F55 93.2(12) . . ?
F51 B5 F55 59.6(10) . . ?
F56 B5 F55 87.9(13) . . ?
F57 B5 F55 91.1(12) . . ?
F53 B5 F55 65.3(10) . . ?
F54 B5 F55 65.8(9) . . ?
F58 B5 F55 121.1(15) . . ?
F52 F51 B5 54.2(14) . . ?
F52 F51 F55 126.1(15) . . ?
B5 F51 F55 80.1(13) . . ?
F51 F52 B5 88.1(17) . . ?
F51 F52 F58 93.8(16) . . ?
B5 F52 F58 63.6(15) . . ?
F57 F53 B5 74.8(11) . . ?
F56 F54 B5 57.8(14) . . ?
F51 F55 B5 40.3(6) . . ?
F54 F56 B5 94.7(17) . . ?
F54 F56 F58 160(2) . . ?
B5 F56 F58 71.3(16) . . ?
F53 F57 B5 76.4(11) . . ?
F56 F58 B5 51.7(13) . . ?
F56 F58 F52 83.9(16) . . ?
B5 F58 F52 35.3(8) . . ?
F63 B6 F62 104.9(10) . . ?
F63 B6 F66 128.8(10) . . ?
F62 B6 F66 118.4(9) . . ?
F63 B6 F68 115.7(8) . . ?
F62 B6 F68 82.0(8) . . ?
F66 B6 F68 51.1(6) . . ?
F63 B6 F64 115.5(8) . . ?
F62 B6 F64 122.8(9) . . ?
F66 B6 F64 62.4(7) . . ?
F68 B6 F64 111.9(8) . . ?
F63 B6 F65 54.1(6) . . ?
F62 B6 F65 126.5(10) . . ?
F66 B6 F65 110.0(9) . . ?
F68 B6 F65 150.2(10) . . ?
F64 B6 F65 62.8(6) . . ?
F63 B6 F67 47.1(8) . . ?
F62 B6 F67 100.7(10) . . ?
F66 B6 F67 96.5(11) . . ?
F68 B6 F67 68.6(8) . . ?
F64 B6 F67 136.4(11) . . ?
F65 B6 F67 94.9(9) . . ?
F63 B6 F61 107.3(8) . . ?
F62 B6 F61 28.7(6) . . ?
F66 B6 F61 123.9(7) . . ?
F68 B6 F61 106.0(7) . . ?
F64 B6 F61 98.4(7) . . ?
F65 B6 F61 103.8(7) . . ?
F67 B6 F61 124.0(10) . . ?
F62 F61 B6 53.3(10) . . ?
F61 F62 B6 98.0(13) . . ?
F61 F62 F68 137.1(14) . . ?
B6 F62 F68 51.3(6) . . ?
F67 F63 F65 132.7(14) . . ?
F67 F63 B6 77.9(11) . . ?
F65 F63 B6 70.1(7) . . ?
B6 F64 F66 56.8(6) . . ?
B6 F64 F65 59.8(6) . . ?
F66 F64 F65 103.5(7) . . ?
F63 F65 B6 55.8(6) . . ?
F63 F65 F64 112.0(8) . . ?
B6 F65 F64 57.5(5) . . ?
F68 F66 B6 65.3(8) . . ?
F68 F66 F64 124.2(11) . . ?
B6 F66 F64 60.9(7) . . ?
F63 F67 B6 54.9(9) . . ?
F63 F67 F68 106.4(14) . . ?
B6 F67 F68 51.5(7) . . ?
F66 F68 B6 63.6(8) . . ?
F66 F68 F67 98.3(10) . . ?
B6 F68 F67 60.0(8) . . ?
F66 F68 F62 99.8(9) . . ?
B6 F68 F62 46.6(6) . . ?
F67 F68 F62 79.5(8) . . ?
F85 B8 F84 101.1(12) . . ?
F85 B8 F81 170.3(17) . . ?
F84 B8 F81 70.8(14) . . ?
F85 B8 F82 121.8(14) . . ?
F84 B8 F82 134.5(12) . . ?
F81 B8 F82 67.5(14) . . ?
F85 B8 F88 96.1(19) . . ?
F84 B8 F88 140(2) . . ?
F81 B8 F88 87(2) . . ?
F82 B8 F88 55.0(14) . . ?
F85 B8 F86 64.4(11) . . ?
F84 B8 F86 37.2(7) . . ?
F81 B8 F86 106.8(15) . . ?
F82 B8 F86 169.7(13) . . ?
F88 B8 F86 134.6(17) . . ?
F85 B8 F87 86.3(12) . . ?
F84 B8 F87 163.8(12) . . ?
F81 B8 F87 102.9(14) . . ?
F82 B8 F87 35.5(6) . . ?
F88 B8 F87 51.8(17) . . ?
F86 B8 F87 149.7(10) . . ?
F85 B8 F83 71.1(11) . . ?
F84 B8 F83 167.4(12) . . ?
F81 B8 F83 117.8(14) . . ?
F82 B8 F83 50.9(7) . . ?
F88 B8 F83 52.4(18) . . ?
F86 B8 F83 135.4(10) . . ?
F87 B8 F83 15.7(5) . . ?
B8 F81 F82 56.4(10) . . ?
B8 F81 F84 53.9(10) . . ?
F82 F81 F84 108.1(14) . . ?
F87 F82 F83 9.4(7) . . ?
F87 F82 F88 67(2) . . ?
F83 F82 F88 60(2) . . ?
F87 F82 B8 74.5(10) . . ?
F83 F82 B8 66.1(8) . . ?
F88 F82 B8 62.5(12) . . ?
F87 F82 F81 130.3(14) . . ?
F83 F82 F81 121.4(13) . . ?
F88 F82 F81 85(2) . . ?
B8 F82 F81 56.1(10) . . ?
F82 F83 F88 63.1(15) . . ?
F82 F83 B8 63.0(8) . . ?
F88 F83 B8 62.4(13) . . ?
F82 F83 F85 114.5(11) . . ?
F88 F83 F85 89.8(15) . . ?
B8 F83 F85 51.8(8) . . ?
F86 F84 B8 74.4(12) . . ?
F86 F84 F81 127.7(17) . . ?
B8 F84 F81 55.3(10) . . ?
B8 F85 F86 60.2(10) . . ?
B8 F85 F83 57.1(9) . . ?
F86 F85 F83 117.2(13) . . ?
F84 F86 B8 68.4(11) . . ?
F84 F86 F85 122.8(15) . . ?
B8 F86 F85 55.3(9) . . ?
F82 F87 F88 73.4(18) . . ?
F82 F87 B8 70.0(10) . . ?
F88 F87 B8 62.7(12) . . ?
F87 F88 F83 18.1(8) . . ?
F87 F88 F82 39.9(12) . . ?
F83 F88 F82 57.2(17) . . ?
F87 F88 B8 65.5(15) . . ?
F83 F88 B8 65.2(15) . . ?
F82 F88 B8 62.4(13) . . ?
F123 B12 F124 132(2) . . ?
F123 B12 F122 110(2) . . ?
F124 B12 F122 117.6(18) . . ?
F123 B12 F121 103.2(19) . . ?
F124 B12 F121 33.7(9) . . ?
F122 B12 F121 141.1(17) . . ?
F124 F121 B12 53.8(14) . . ?
F121 F124 B12 92.4(17) . . ?
F136 B13 F133 59(2) . . ?
F136 B13 F134 94(2) . . ?
F133 B13 F134 141(2) . . ?
F136 B13 F135 118(2) . . ?
F133 B13 F135 107(2) . . ?
F134 B13 F135 58.5(16) . . ?
F136 B13 F131 133(2) . . ?
F133 B13 F131 135(2) . . ?
F134 B13 F131 44.7(10) . . ?
F135 B13 F131 29.8(13) . . ?
F136 B13 F132 39.0(16) . . ?
F133 B13 F132 48.1(14) . . ?
F134 B13 F132 126.7(16) . . ?
F135 B13 F132 149(2) . . ?
F131 B13 F132 171.2(14) . . ?
F135 F131 F134 95(3) . . ?
F135 F131 B13 71.2(19) . . ?
F134 F131 B13 64.2(11) . . ?
F136 F132 F133 78(2) . . ?
F136 F132 B13 62.4(14) . . ?
F133 F132 B13 60.4(12) . . ?
F132 F133 F136 44.0(19) . . ?
F132 F133 B13 71.5(14) . . ?
F136 F133 B13 59.6(15) . . ?
F131 F134 F135 32.6(14) . . ?
F131 F134 B13 71.1(12) . . ?
F135 F134 B13 61.4(13) . . ?
F131 F135 F134 52(2) . . ?
F131 F135 B13 79(2) . . ?
F134 F135 B13 60.1(13) . . ?
F132 F136 F133 58(2) . . ?
F132 F136 B13 78.6(19) . . ?
F133 F136 B13 61.0(15) . . ?
C5Y O5Y C9Y 116.4(13) . . ?
O6Y C1Y C6Y 125.6(11) . . ?
O6Y C1Y C2Y 114.8(9) . . ?
C6Y C1Y C2Y 118.8(8) . . ?
C1Y C2Y C3Y 120.0(8) . . ?
C1Y C2Y Br1 121.7(6) . . ?
C3Y C2Y Br1 118.2(6) . . ?
C4Y C3Y C2Y 120.2(8) . . ?
C4Y C3Y H3YA 119.9 . . ?
C2Y C3Y H3YA 119.9 . . ?
C5Y C4Y C3Y 119.1(9) . . ?
C5Y C4Y C7Y 121.5(13) . . ?
C3Y C4Y C7Y 119.3(13) . . ?
O5Y C5Y C4Y 123.6(13) . . ?
O5Y C5Y C6Y 108.7(11) . . ?
C4Y C5Y C6Y 118.7(9) . . ?
C1Y C6Y C5Y 120.2(8) . . ?
C1Y C6Y Br3 120.0(6) . . ?
C5Y C6Y Br3 119.2(6) . . ?
C14Y C7Y C4Y 132(2) . . ?
C14Y C7Y C8Y 109(2) . . ?
C4Y C7Y C8Y 119.0(19) . . ?
C13Y C8Y C9Y 124.1(8) . . ?
C13Y C8Y C7Y 121.9(12) . . ?
C9Y C8Y C7Y 113.2(12) . . ?
C8Y C9Y C10Y 114.4(8) . . ?
C8Y C9Y O5Y 123.1(9) . . ?
C10Y C9Y O5Y 122.5(9) . . ?
C11Y C10Y C9Y 123.2(8) . . ?
C11Y C10Y Br2 125.4(6) . . ?
C9Y C10Y Br2 111.2(6) . . ?
O4Y C11Y C12Y 115.0(12) . . ?
O4Y C11Y C10Y 131.0(14) . . ?
C12Y C11Y C10Y 113.0(9) . . ?
C13Y C12Y C11Y 118.8(10) . . ?
C13Y C12Y Br4 114.5(7) . . ?
C11Y C12Y Br4 110.6(6) . . ?
C12Y C13Y C8Y 113.6(8) . . ?
C12Y C13Y H13K 123.2 . . ?
C8Y C13Y H13K 123.2 . . ?
C7Y C14Y C19Y 104.4(13) . . ?
C7Y C14Y C15Y 129.9(13) . . ?
C19Y C14Y C15Y 122.3(8) . . ?
C14Y C15Y C16Y 116.9(7) . . ?
C14Y C15Y C1YY 121.2(8) . . ?
C16Y C15Y C1YY 119.9(8) . . ?
C15Y C16Y C17Y 121.8(7) . . ?
C15Y C16Y H16H 119.1 . . ?
C17Y C16Y H16H 119.1 . . ?
C18Y C17Y C16Y 117.5(8) . . ?
C18Y C17Y H17C 121.2 . . ?
C16Y C17Y H17C 121.2 . . ?
C17Y C18Y C19Y 121.2(8) . . ?
C17Y C18Y H18B 119.4 . . ?
C19Y C18Y H18B 119.4 . . ?
C14Y C19Y C18Y 118.0(8) . . ?
C14Y C19Y H19B 121.0 . . ?
C18Y C19Y H19B 121.0 . . ?
O2YY C1YY O1YY 91.1(11) . . ?
O2YY C1YY C15Y 102.3(11) . . ?
O1YY C1YY C15Y 166.6(14) . . ?
O850 C853 C852 60.5(15) . . ?
C851 C852 O850 160.0(17) . . ?
C851 C852 C853 165.8(15) . . ?
O850 C852 C853 32.7(9) . . ?
C853 O850 C852 86.7(18) . . ?
C762 N760 C763 125.9(11) . . ?
C762 N760 C761 117.6(12) . . ?
C763 N760 C761 116.3(11) . . ?
O760 C763 N760 113.8(12) . . ?
C703 N700 C702 144.5(11) . . ?
C703 N700 C701 108.5(10) . . ?
C702 N700 C701 105.0(9) . . ?
O700 C703 N700 108.7(10) . . ?
C723 N720 C722 133.4(13) . . ?
C723 N720 C721 112.0(12) . . ?
C722 N720 C721 113.7(12) . . ?
O720 C723 N720 123.7(14) . . ?
O3W O730 C733 83.9(14) . . ?
O730 C733 N730 161(2) . . ?
O730 C733 O3W 39.2(9) . . ?
N730 C733 O3W 123.1(17) . . ?
C733 N730 C732 127.4(14) . . ?
C733 N730 C731 116.7(13) . . ?
C732 N730 C731 115.5(11) . . ?
O730 O3W C733 56.9(12) . . ?
C773 O770 N770 57.2(9) . . ?
C771 N770 C773 107.0(14) . . ?
C771 N770 C772 108.5(15) . . ?
C773 N770 C772 106.0(14) . . ?
C771 N770 O770 88.6(13) . . ?
C773 N770 O770 44.5(8) . . ?
C772 N770 O770 74.3(11) . . ?
O770 C773 N770 78.3(11) . . ?
C783 O780 O781 54.7(13) . . ?
C783 O781 O780 57.3(14) . . ?
C782 N780 C781 136.3(11) . . ?
C782 N780 C783 104.1(10) . . ?
C781 N780 C783 119.6(10) . . ?
O781 C783 O780 68.0(19) . . ?
O781 C783 N780 172(2) . . ?
O780 C783 N780 105.6(15) . . ?
C792 N790 C793 118.0(9) . . ?
C792 N790 C791 130.6(10) . . ?
C793 N790 C791 110.9(9) . . ?
O790 C793 N790 116.8(13) . . ?
C813 N810 C811 121.5(12) . . ?
C813 N810 C812 121.5(10) . . ?
C811 N810 C812 116.4(12) . . ?
O810 C813 N810 113.8(11) . . ?
C822 O820 C823 135.0(17) . . ?
C822 O820 C821 61.3(9) . . ?
C823 O820 C821 145(2) . . ?
O820 C821 C822 59.1(9) . . ?
O820 C822 C821 59.7(11) . . ?
O820 C822 O19W 94.8(14) . . ?
C821 C822 O19W 147.3(15) . . ?
C824 C823 O820 94.6(15) . . ?
O830 C832 C833 5.6(9) . . ?
C832 O830 C833 169.7(17) . . ?
C832 O830 C831 6.8(13) . . ?
C833 O830 C831 170.6(13) . . ?
C832 O830 C834 176.3(14) . . ?
C833 O830 C834 8.4(10) . . ?
C831 O830 C834 176.7(10) . . ?
C834 C833 O830 158(3) . . ?
C834 C833 C832 163(2) . . ?
O830 C833 C832 4.6(8) . . ?
C833 C834 O830 13.2(16) . . ?
C873 N870 C872 140.0(13) . . ?
C873 N870 C871 99.5(11) . . ?
C872 N870 C871 120.2(13) . . ?
O870 C873 N870 86.3(10) . . ?
C963 N960 C961 128.3(10) . . ?
C963 N960 C962 115.2(11) . . ?
C961 N960 C962 115.9(11) . . ?
O961 C961 N960 122.6(13) . . ?
O960 C963 N960 114.6(15) . . ?
C902 O900 C903 120.9(15) . . ?
O900 C902 C901 173.7(18) . . ?
C904 C903 O900 140(2) . . ?
C862 C861 O860 50.3(6) . . ?
C863 O860 C862 160.2(12) . . ?
C863 O860 C861 111.5(9) . . ?
C862 O860 C861 51.0(6) . . ?
O860 C863 C864 132.3(14) . . ?
O860 C862 C861 78.7(8) . . ?
O30W O910 O1G 174.5(14) . . ?
O30W O910 C913 43.6(7) . . ?
O1G O910 C913 134.4(11) . . ?
O30W C913 C914 124.7(12) . . ?
O30W C913 O910 49.3(8) . . ?
C914 C913 O910 174.0(11) . . ?
C913 C914 O31W 138.1(10) . . ?
C913 O30W O910 87.0(11) . . ?
O910 O1G C911 119.2(9) . . ?
C713 O710 C712 87(2) . . ?
C713 O710 C711 151(2) . . ?
C712 O710 C711 65.4(14) . . ?
C713 O710 N710 99(2) . . ?
C712 O710 N710 41.1(12) . . ?
C711 O710 N710 55.3(13) . . ?
O710 C713 C712 56.1(17) . . ?
O710 C713 N710 54.6(18) . . ?
C712 C713 N710 32.3(9) . . ?
C712 N710 C711 71.5(18) . . ?
C712 N710 O710 49.4(14) . . ?
C711 N710 O710 59.1(14) . . ?
C712 N710 C713 47.9(14) . . ?
C711 N710 C713 85.3(15) . . ?
O710 N710 C713 26.8(9) . . ?
N710 C712 O711 124(2) . . ?
N710 C712 O710 89.4(19) . . ?
O711 C712 O710 145(2) . . ?
N710 C712 C713 99.8(18) . . ?
O711 C712 C713 119.6(16) . . ?
O710 C712 C713 37.3(12) . . ?
N710 C712 C711 66.6(17) . . ?
O711 C712 C711 129.3(17) . . ?
O710 C712 C711 66.7(14) . . ?
C713 C712 C711 103.7(14) . . ?
N710 C711 C712 42.0(12) . . ?
N710 C711 O710 65.6(15) . . ?
C712 C711 O710 47.8(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N401 2.118(3) . ?
Zn1 N505 2.120(3) . ?
Zn1 N305 2.161(3) . ?
Zn1 N304 2.163(4) . ?
Zn1 N504 2.172(3) . ?
Zn1 N402 2.180(3) . ?
Zn2 N307 2.109(4) . ?
Zn2 N502 2.119(3) . ?
Zn2 N204 2.137(4) . ?
Zn2 N501 2.159(4) . ?
Zn2 N308 2.168(3) . ?
Zn2 N205 2.176(4) . ?
Zn3 N201 2.135(4) . ?
Zn3 N105 2.136(4) . ?
Zn3 N510 2.144(4) . ?
Zn3 N202 2.147(4) . ?
Zn3 N511 2.156(4) . ?
Zn3 N104 2.163(4) . ?
Zn4 N210 2.020(6) . ?
Zn4 N602 2.130(5) . ?
Zn4 N101 2.135(4) . ?
Zn4 N102 2.140(4) . ?
Zn4 N601 2.147(5) . ?
Zn4 N211 2.184(6) . ?
Zn4 N11B 2.238(11) . ?
Zn4 N10B 2.241(11) . ?
Zn5 N310 2.003(7) . ?
Zn5 N311 2.115(4) . ?
Zn5 N208 2.127(7) . ?
Zn5 N611 2.154(4) . ?
Zn5 N610 2.156(5) . ?
Zn5 N207 2.173(4) . ?
Zn5 N10C 2.177(9) . ?
Zn5 N08B 2.197(13) . ?
Zn6 N410 2.139(4) . ?
Zn6 N107 2.144(4) . ?
Zn6 N411 2.157(4) . ?
Zn6 N508 2.167(5) . ?
Zn6 N108 2.170(4) . ?
Zn6 N507 2.178(5) . ?
Zn7 N110 2.122(5) . ?
Zn7 N111 2.137(4) . ?
Zn7 N408 2.150(5) . ?
Zn7 N604 2.160(5) . ?
Zn7 N605 2.170(5) . ?
Zn7 N407 2.173(5) . ?
Zn8 N608 1.819(7) . ?
Zn8 N607 1.977(7) . ?
Zn8 N05D 2.013(10) . ?
Zn8 N301 2.125(5) . ?
Zn8 N302 2.136(4) . ?
Zn8 N404 2.171(6) . ?
Zn8 N04D 2.174(11) . ?
Zn8 N405 2.265(6) . ?
Zn8 N07F 2.361(7) . ?
Zn8 N08F 2.402(8) . ?
N101 C101 1.315(7) . ?
N101 C105 1.354(6) . ?
N102 C110 1.298(6) . ?
N102 C106 1.368(6) . ?
N103 C111 1.351(10) . ?
N103 C109 1.427(7) . ?
N103 C11A 1.525(17) . ?
N103 H10J 0.8999 . ?
N103 H10G 0.9003 . ?
C101 C102 1.409(8) . ?
C101 H10A 0.9500 . ?
C102 C103 1.354(8) . ?
C102 H10B 0.9500 . ?
C103 C104 1.438(8) . ?
C103 H10C 0.9500 . ?
C104 C105 1.391(7) . ?
C104 H10D 0.9500 . ?
C105 C106 1.461(7) . ?
C106 C107 1.337(7) . ?
C107 C108 1.348(7) . ?
C107 H10E 0.9500 . ?
C108 C109 1.397(7) . ?
C108 H10F 0.9500 . ?
C109 C110 1.333(7) . ?
C110 H11A 0.9500 . ?
C111 O101 1.342(11) . ?
C111 C112 1.478(12) . ?
C112 C113 1.388(10) . ?
C112 C117 1.396(9) . ?
C113 C114 1.392(10) . ?
C113 H11B 0.9500 . ?
C114 C115 1.380(10) . ?
C114 H11C 0.9500 . ?
C115 C116 1.352(10) . ?
C115 C10G 1.622(13) . ?
C116 C117 1.471(9) . ?
C116 H11D 0.9500 . ?
C11A O01A 1.30(2) . ?
C11A O1AA 1.373(18) . ?
C11A C117 1.957(17) . ?
O01A O1AA 1.42(3) . ?
C12A C117 1.381(7) . ?
C12A C13A 1.403(8) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.398(8) . ?
C13A H13A 0.9500 . ?
C14A C11H 1.312(17) . ?
C14A C15A 1.401(8) . ?
C15A C16A 1.405(8) . ?
C15A H15A 0.9500 . ?
C16A C117 1.397(8) . ?
C16A H16A 0.9500 . ?
C117 H11G 0.9599 . ?
N104 C122 1.277(6) . ?
N104 C118 1.366(7) . ?
N105 C127 1.339(6) . ?
N105 C123 1.385(6) . ?
N106 C28A 1.290(12) . ?
N106 C126 1.426(7) . ?
N106 C128 1.476(16) . ?
N106 H10K 0.8998 . ?
N106 H10H 0.9000 . ?
C118 C119 1.353(8) . ?
C118 H11E 0.9500 . ?
C119 C120 1.338(9) . ?
C119 H11F 0.9500 . ?
C120 C121 1.439(9) . ?
C120 H12B 0.9500 . ?
C121 C122 1.381(7) . ?
C121 H12C 0.9500 . ?
C122 C123 1.507(7) . ?
C123 C124 1.338(8) . ?
C124 C125 1.302(9) . ?
C124 H12D 0.9500 . ?
C125 C126 1.428(8) . ?
C125 H12E 0.9500 . ?
C126 C127 1.338(7) . ?
C127 H12F 0.9500 . ?
O102 C128 1.326(17) . ?
C128 C129 1.373(18) . ?
C129 C130 1.351(12) . ?
C129 C134 1.393(12) . ?
C130 C131 1.445(12) . ?
C130 H13B 0.9500 . ?
C131 C132 1.374(11) . ?
C131 H13C 0.9500 . ?
C132 C133 1.362(11) . ?
C132 C11G 1.549(13) . ?
C133 C134 1.421(13) . ?
C133 H13D 0.9500 . ?
C134 H13E 0.9500 . ?
O02A C28A 1.271(13) . ?
C28A C29A 1.580(13) . ?
C29A C30A 1.366(8) . ?
C29A C34A 1.398(7) . ?
C30A C31A 1.401(8) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.398(7) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.393(8) . ?
C32A C11H 1.513(18) . ?
C33A C34A 1.392(8) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
N107 C135 1.337(7) . ?
N107 C139 1.357(8) . ?
N108 C140 1.330(7) . ?
N108 C144 1.347(7) . ?
N109 C145 1.356(15) . ?
N109 C143 1.381(7) . ?
N109 C45A 1.447(15) . ?
N109 H10L 0.9000 . ?
N109 H10I 0.8999 . ?
C135 C136 1.367(9) . ?
C135 H13F 0.9500 . ?
C136 C137 1.383(10) . ?
C136 H13G 0.9500 . ?
C137 C138 1.416(9) . ?
C137 H13H 0.9500 . ?
C138 C139 1.387(8) . ?
C138 H13I 0.9500 . ?
C139 C140 1.416(8) . ?
C140 C141 1.338(8) . ?
C141 C142 1.338(8) . ?
C141 H14A 0.9500 . ?
C142 C143 1.424(8) . ?
C142 H14B 0.9500 . ?
C143 C144 1.367(8) . ?
C144 H14C 0.9500 . ?
C146 C151 1.303(10) . ?
C146 C147 1.328(12) . ?
C146 C145 1.581(15) . ?
C146 C47A 1.65(2) . ?
C146 H14F 0.9597 . ?
C151 C50A 1.23(2) . ?
C151 C45A 1.619(15) . ?
C151 C150 1.685(12) . ?
C151 H15I 0.9595 . ?
C145 O03' 1.39(2) . ?
C145 O103 1.50(2) . ?
O103 O03' 1.05(2) . ?
C147 C148 1.417(13) . ?
C147 H14D 0.9500 . ?
C148 C149 1.314(15) . ?
C148 H14E 0.9500 . ?
C149 C150 1.306(15) . ?
C149 C11G 1.566(14) . ?
C150 H15B 0.9500 . ?
C45A O3AA 1.61(2) . ?
C45A O03A 1.70(2) . ?
O03A O3AA 0.81(2) . ?
C47A C48A 1.53(3) . ?
C47A H47A 0.9500 . ?
C48A C10H 1.45(2) . ?
C48A C49A 1.45(3) . ?
C49A C50A 1.51(3) . ?
C49A H49A 0.9500 . ?
C50A H50A 0.9500 . ?
C10H C11H 1.391(19) . ?
C10H C166 1.564(15) . ?
C10G C11G 1.209(14) . ?
C10G C166 1.571(13) . ?
O104 C162 1.247(7) . ?
N110 C156 1.359(6) . ?
N110 C152 1.371(8) . ?
N111 C157 1.357(6) . ?
N111 C161 1.360(6) . ?
N112 C162 1.275(7) . ?
N112 C160 1.427(6) . ?
N112 H11H 0.8800 . ?
C152 C153 1.395(9) . ?
C152 H15C 0.9500 . ?
C153 C154 1.281(9) . ?
C153 H15D 0.9500 . ?
C154 C155 1.417(8) . ?
C154 H15E 0.9500 . ?
C155 C156 1.345(7) . ?
C155 H15F 0.9500 . ?
C156 C157 1.464(7) . ?
C157 C158 1.410(7) . ?
C158 C159 1.339(7) . ?
C158 H15G 0.9500 . ?
C159 C160 1.391(7) . ?
C159 H15H 0.9500 . ?
C160 C161 1.366(6) . ?
C161 H16B 0.9500 . ?
C162 C163 1.509(9) . ?
C163 C164 1.358(10) . ?
C163 C168 1.379(9) . ?
C164 C165 1.378(10) . ?
C164 H16C 0.9500 . ?
C165 C166 1.448(11) . ?
C165 H16D 0.9500 . ?
C166 C167 1.339(10) . ?
C167 C168 1.476(9) . ?
C167 H16E 0.9500 . ?
C168 H16F 0.9500 . ?
N201 C201 1.356(6) . ?
N201 C205 1.367(6) . ?
N202 C206 1.298(6) . ?
N202 C210 1.347(6) . ?
N203 C211 1.343(9) . ?
N203 C209 1.429(7) . ?
N203 H20G 0.8800 . ?
C201 C202 1.418(7) . ?
C201 H20A 0.9500 . ?
C202 C203 1.311(7) . ?
C202 H20B 0.9500 . ?
C203 C204 1.382(7) . ?
C203 H20C 0.9500 . ?
C204 C205 1.360(7) . ?
C204 H20D 0.9500 . ?
C205 C206 1.535(7) . ?
C206 C207 1.387(8) . ?
C207 C208 1.375(8) . ?
C207 H20E 0.9500 . ?
C208 C209 1.417(9) . ?
C208 H20F 0.9500 . ?
C209 C210 1.388(8) . ?
C210 H21A 0.9500 . ?
O201 O01B 1.02(3) . ?
O201 C211 1.243(10) . ?
O01B C211 1.75(3) . ?
C211 C217 1.487(9) . ?
C212 C217 1.296(10) . ?
C212 C213 1.320(11) . ?
C212 H21B 0.9500 . ?
C213 C214 1.315(10) . ?
C213 H21C 0.9500 . ?
C214 C215 1.477(10) . ?
C214 C21G 1.583(9) . ?
C215 C216 1.455(9) . ?
C215 H21D 0.9500 . ?
C216 C217 1.365(9) . ?
C216 H21E 0.9500 . ?
N204 C218 1.338(7) . ?
N204 C222 1.359(7) . ?
N205 C227 1.315(6) . ?
N205 C223 1.363(6) . ?
N206 C228 1.339(8) . ?
N206 C226 1.401(7) . ?
N206 H20H 0.8800 . ?
C218 C219 1.379(8) . ?
C218 H21F 0.9500 . ?
C219 C220 1.381(8) . ?
C219 H21G 0.9500 . ?
C220 C221 1.468(8) . ?
C220 H22A 0.9500 . ?
C221 C222 1.380(8) . ?
C221 H22B 0.9500 . ?
C222 C223 1.492(8) . ?
C223 C224 1.307(8) . ?
C224 C225 1.367(8) . ?
C224 H22C 0.9500 . ?
O202 C228 1.231(9) . ?
O02B C228 1.434(15) . ?
C225 C226 1.390(8) . ?
C225 H22D 0.9500 . ?
C226 C227 1.367(7) . ?
C227 H22E 0.9500 . ?
C228 C229 1.567(9) . ?
C229 C234 1.290(9) . ?
C229 C230 1.333(9) . ?
C230 C231 1.393(9) . ?
C230 H23A 0.9500 . ?
C231 C232 1.305(9) . ?
C231 H23B 0.9500 . ?
C232 C233 1.374(8) . ?
C232 C20G 1.498(9) . ?
C233 C234 1.553(9) . ?
C233 H23C 0.9500 . ?
C234 H23D 0.9500 . ?
C20G C21G 1.244(9) . ?
C20G C249 1.384(12) . ?
C20G C48B 1.663(8) . ?
C21G C266 1.539(9) . ?
N207 C239 1.337(6) . ?
N207 C235 1.340(6) . ?
C235 C236 1.347(7) . ?
C235 H23E 0.9500 . ?
C236 C237 1.380(8) . ?
C236 H23F 0.9500 . ?
C237 C238 1.426(7) . ?
C237 H23G 0.9500 . ?
C238 C239 1.383(7) . ?
C238 H23H 0.9500 . ?
C239 C40B 1.466(17) . ?
C239 C240 1.483(9) . ?
N208 C244 1.349(9) . ?
N208 C240 1.372(10) . ?
N209 C245 1.278(12) . ?
N209 C243 1.461(8) . ?
N209 H20I 0.8800 . ?
C240 C241 1.413(11) . ?
C241 C242 1.376(10) . ?
C241 H24A 0.9500 . ?
C242 C243 1.411(9) . ?
C242 H24B 0.9500 . ?
C244 C243 1.360(9) . ?
C244 H24C 0.9500 . ?
O203 O23' 0.774(17) . ?
O203 C245 1.421(17) . ?
O23' C245 1.309(16) . ?
O03B O3BB 1.08(3) . ?
O03B C45B 1.66(3) . ?
O3BB C45B 1.04(3) . ?
N09B C45B 1.32(2) . ?
N09B C243 1.410(15) . ?
N09B H09A 0.8800 . ?
N08B C44B 1.25(2) . ?
N08B C40B 1.28(2) . ?
C40B C41B 1.35(2) . ?
C41B C42B 1.30(2) . ?
C41B H41A 0.9500 . ?
C42B C243 1.472(17) . ?
C42B H42A 0.9500 . ?
C44B C243 1.429(17) . ?
C44B H44A 0.9500 . ?
C246 C251 1.159(12) . ?
C246 C247 1.365(13) . ?
C246 C51B 1.385(7) . ?
C246 C47B 1.423(7) . ?
C246 C245 1.678(9) . ?
C246 H24F 0.9601 . ?
C247 C248 1.516(14) . ?
C247 H24D 0.9500 . ?
C248 C249 1.511(16) . ?
C248 H24E 0.9500 . ?
C249 C250 1.328(15) . ?
C250 C251 1.580(15) . ?
C250 H25A 0.9500 . ?
C251 H25B 0.9500 . ?
C45B C51B 1.637(14) . ?
C47B C48B 1.410(7) . ?
C47B H47B 0.9500 . ?
C48B C49B 1.407(7) . ?
C49B C50B 1.405(8) . ?
C49B H49B 0.9500 . ?
C50B C51B 1.397(8) . ?
C50B H50B 0.9500 . ?
N211 C261 1.356(7) . ?
N211 C257 1.358(9) . ?
N210 C252 1.361(9) . ?
N210 C256 1.410(9) . ?
C252 C253 1.363(9) . ?
C252 H25C 0.9500 . ?
C253 C254 1.405(10) . ?
C253 H25D 0.9500 . ?
C254 C255 1.384(10) . ?
C254 H25E 0.9500 . ?
C255 C256 1.400(9) . ?
C255 H25F 0.9500 . ?
C256 C257 1.461(11) . ?
C257 C258 1.355(10) . ?
C258 C259 1.398(10) . ?
C258 H25G 0.9500 . ?
C259 C260 1.368(9) . ?
C259 H25H 0.9500 . ?
O204 C262 1.322(10) . ?
N10B C52B 1.406(13) . ?
N10B C56B 1.423(13) . ?
N11B C57B 1.379(13) . ?
N11B C261 1.386(11) . ?
C52B C53B 1.369(13) . ?
C52B H52A 0.9500 . ?
C53B C54B 1.379(13) . ?
C53B H53A 0.9500 . ?
C54B C55B 1.406(14) . ?
C54B H54A 0.9500 . ?
C55B C56B 1.415(13) . ?
C55B H55A 0.9500 . ?
C56B C57B 1.418(17) . ?
C57B C58B 1.335(13) . ?
C59B C58B 1.409(14) . ?
C59B C260 1.409(12) . ?
C59B H59A 0.9500 . ?
C58B H58A 0.9500 . ?
O04B C262 1.557(17) . ?
N212 C262 1.293(8) . ?
N212 C260 1.425(7) . ?
N212 H21H 0.8800 . ?
C260 C261 1.366(7) . ?
C261 H26A 0.9500 . ?
C262 C263 1.517(10) . ?
C263 C268 1.345(9) . ?
C263 C264 1.394(11) . ?
C264 C265 1.363(10) . ?
C264 H26B 0.9500 . ?
C265 C266 1.378(9) . ?
C265 H26C 0.9500 . ?
C266 C267 1.350(9) . ?
C267 C268 1.411(10) . ?
C267 H26D 0.9500 . ?
C268 H26E 0.9500 . ?
N301 C305 1.301(7) . ?
N301 C301 1.402(7) . ?
N302 C306 1.298(7) . ?
N302 C310 1.349(6) . ?
N303 C311 1.176(11) . ?
N303 C11C 1.365(15) . ?
N303 C309 1.407(6) . ?
N303 H30K 0.8999 . ?
N303 H30J 0.9000 . ?
C301 C302 1.260(10) . ?
C301 H30B 0.9500 . ?
C302 C303 1.294(10) . ?
C302 H30C 0.9500 . ?
C303 C304 1.394(9) . ?
C303 H30D 0.9500 . ?
C304 C305 1.321(9) . ?
C304 H30E 0.9500 . ?
C305 C306 1.483(8) . ?
C306 C307 1.413(9) . ?
C307 C308 1.343(8) . ?
C307 H30F 0.9500 . ?
C308 C309 1.435(8) . ?
C308 H30G 0.9500 . ?
C309 C310 1.366(8) . ?
C310 H31B 0.9500 . ?
C312 C317 1.155(11) . ?
C312 C313 1.346(6) . ?
C312 C17C 1.427(7) . ?
C312 C311 1.762(11) . ?
C312 H31H 0.9601 . ?
C313 C14C 1.367(7) . ?
C313 C314 1.699(12) . ?
C313 C11C 1.722(13) . ?
C313 H31J 0.9601 . ?
C311 O301 1.528(15) . ?
C314 C315 1.324(14) . ?
C314 H31C 0.9500 . ?
C315 C316 1.330(14) . ?
C315 C30H 1.597(16) . ?
C315 C31H 1.649(15) . ?
C316 C317 1.388(13) . ?
C316 H31D 0.9500 . ?
C317 H31E 0.9500 . ?
C11C O1CC 1.238(17) . ?
C11C O01C 1.507(17) . ?
O01C O1CC 1.50(2) . ?
C14C C15C 1.394(8) . ?
C14C H14G 0.9500 . ?
C15C C16C 1.403(8) . ?
C15C H15J 0.9500 . ?
C16C C17C 1.402(8) . ?
C16C C31H 1.439(14) . ?
C16C C30H 1.507(16) . ?
C17C H17A 0.9500 . ?
N304 C322 1.328(5) . ?
N304 C318 1.339(5) . ?
N305 C323 1.312(5) . ?
N305 C327 1.330(5) . ?
N306 C328 1.320(7) . ?
N306 C326 1.415(6) . ?
N306 H30H 0.8800 . ?
O302 C328 1.305(8) . ?
C318 C319 1.383(7) . ?
C318 H31F 0.9500 . ?
C319 C320 1.402(7) . ?
C319 H31G 0.9500 . ?
C320 C321 1.363(7) . ?
C320 H32A 0.9500 . ?
C321 C322 1.385(6) . ?
C321 H32B 0.9500 . ?
C322 C323 1.480(6) . ?
C323 C324 1.374(6) . ?
C324 C325 1.358(7) . ?
C324 H32C 0.9500 . ?
C325 C326 1.389(7) . ?
C325 H32D 0.9500 . ?
C326 C327 1.380(6) . ?
C327 H32E 0.9500 . ?
C328 C329 1.502(8) . ?
C329 C334 1.364(8) . ?
C329 C330 1.373(8) . ?
C330 C331 1.484(9) . ?
C330 H33B 0.9500 . ?
C331 C332 1.320(9) . ?
C331 H33C 0.9500 . ?
C332 C333 1.317(10) . ?
C332 C30H 1.492(14) . ?
C332 C31G 1.498(13) . ?
C333 C334 1.419(10) . ?
C333 H33D 0.9500 . ?
C334 H33E 0.9500 . ?
N307 C339 1.311(6) . ?
N307 C335 1.349(6) . ?
N308 C340 1.330(5) . ?
N308 C344 1.355(5) . ?
N309 C345 1.283(7) . ?
N309 C343 1.389(6) . ?
N309 H30I 0.8800 . ?
O303 C345 1.402(8) . ?
C335 C336 1.391(7) . ?
C335 H33F 0.9500 . ?
C336 C337 1.326(8) . ?
C336 H33G 0.9500 . ?
C337 C338 1.408(7) . ?
C337 H33H 0.9500 . ?
C338 C339 1.395(6) . ?
C338 H33I 0.9500 . ?
C339 C340 1.467(6) . ?
C340 C341 1.386(6) . ?
C341 C342 1.397(6) . ?
C341 H34B 0.9500 . ?
C342 C343 1.398(6) . ?
C342 H34C 0.9500 . ?
C343 C344 1.364(6) . ?
C344 H34D 0.9500 . ?
C345 C346 1.579(9) . ?
C346 C351 1.291(8) . ?
C346 C347 1.461(9) . ?
C347 C348 1.309(9) . ?
C347 H34E 0.9500 . ?
C348 C349 1.517(12) . ?
C348 H34F 0.9500 . ?
C349 C350 1.281(11) . ?
C349 C31G 1.576(13) . ?
C349 C30G 1.691(16) . ?
C350 C351 1.570(10) . ?
C350 H35A 0.9500 . ?
C351 H35B 0.9500 . ?
N311 C361 1.303(7) . ?
N311 C357 1.317(8) . ?
N312 C62C 1.219(11) . ?
N312 C362 1.262(13) . ?
N312 C360 1.440(7) . ?
N312 H31K 0.9002 . ?
N312 H31I 0.8999 . ?
C30G C31H 0.880(17) . ?
C30G C31G 1.088(17) . ?
C30G C366 1.343(16) . ?
C30G C30H 1.384(18) . ?
C30G C67C 1.549(16) . ?
C30H C31H 0.977(16) . ?
C30H C31G 1.022(16) . ?
C31G C31H 1.392(18) . ?
C31H C366 1.418(14) . ?
C31H C67C 1.641(14) . ?
C353 C352 1.384(8) . ?
C353 C354 1.404(8) . ?
C353 H35C 0.9500 . ?
C354 C355 1.406(8) . ?
C354 H35D 0.9500 . ?
C355 C356 1.406(8) . ?
C355 H35E 0.9500 . ?
C352 N310 1.395(7) . ?
C352 H35F 0.9500 . ?
N310 C356 1.381(7) . ?
C356 C357 1.591(10) . ?
C56C N10C 1.320(11) . ?
C56C C357 1.353(12) . ?
C56C C55C 1.411(12) . ?
N10C C52C 1.424(12) . ?
C54C C55C 1.394(12) . ?
C54C C53C 1.404(12) . ?
C54C H54B 0.9500 . ?
C53C C52C 1.375(12) . ?
C53C H53B 0.9500 . ?
C52C H52B 0.9500 . ?
C55C H55B 0.9500 . ?
C357 C358 1.307(8) . ?
C358 C359 1.334(8) . ?
C358 H35G 0.9500 . ?
C359 C360 1.516(9) . ?
C359 H35H 0.9500 . ?
C360 C361 1.306(8) . ?
C361 H36A 0.9500 . ?
C363 C64C 1.354(7) . ?
C363 C368 1.364(7) . ?
C363 C364 1.385(7) . ?
C363 C68C 1.427(7) . ?
C363 C362 1.708(13) . ?
C363 H36F 0.9599 . ?
C362 O304 1.250(13) . ?
C364 C365 1.390(8) . ?
C364 H36B 0.9500 . ?
C365 C366 1.396(7) . ?
C365 H36C 0.9500 . ?
C366 C367 1.391(8) . ?
C367 C368 1.396(8) . ?
C367 H36D 0.9500 . ?
C368 H36E 0.9500 . ?
O04C C62C 1.430(15) . ?
C62C C64C 1.456(15) . ?
C64C C65C 1.369(7) . ?
C65C C66C 1.395(8) . ?
C65C H65A 0.9500 . ?
C66C C67C 1.403(7) . ?
C66C H66A 0.9500 . ?
C67C C68C 1.404(8) . ?
C68C H68A 0.9500 . ?
N401 C405 1.309(5) . ?
N401 C401 1.340(5) . ?
N402 C410 1.311(5) . ?
N402 C406 1.335(5) . ?
N403 C411 1.335(6) . ?
N403 C409 1.427(5) . ?
N403 H40G 0.8800 . ?
C401 C402 1.408(6) . ?
C401 H40A 0.9500 . ?
C402 C403 1.333(7) . ?
C402 H40B 0.9500 . ?
C403 C404 1.391(7) . ?
C403 H40C 0.9500 . ?
C404 C405 1.431(6) . ?
C404 H40D 0.9500 . ?
C405 C406 1.486(6) . ?
C406 C407 1.394(6) . ?
C407 C408 1.348(6) . ?
C407 H40E 0.9500 . ?
C408 C409 1.376(6) . ?
C408 H40F 0.9500 . ?
C409 C410 1.374(6) . ?
C410 H41B 0.9500 . ?
O401 C411 1.235(6) . ?
C411 C412 1.465(6) . ?
C412 C413 1.371(7) . ?
C412 C417 1.386(7) . ?
C413 C414 1.409(7) . ?
C413 H41C 0.9500 . ?
C414 C415 1.356(8) . ?
C414 H41D 0.9500 . ?
C415 C416 1.370(7) . ?
C415 C40G 1.493(7) . ?
C416 C417 1.338(7) . ?
C416 H41E 0.9500 . ?
C417 H41F 0.9500 . ?
N404 C422 1.275(10) . ?
N404 C418 1.330(10) . ?
N405 C423 1.312(10) . ?
N405 C427 1.370(9) . ?
C418 C419 1.416(12) . ?
C418 H41G 0.9500 . ?
C419 C420 1.278(12) . ?
C419 H41H 0.9500 . ?
C420 C421 1.351(11) . ?
C420 H42B 0.9500 . ?
C421 C422 1.411(12) . ?
C421 H42C 0.9500 . ?
C422 C423 1.541(11) . ?
C423 C424 1.321(11) . ?
C424 C425 1.386(11) . ?
C424 H42D 0.9500 . ?
C425 C426 1.335(11) . ?
C425 H42E 0.9500 . ?
C426 C427 1.280(11) . ?
C426 N406 1.467(10) . ?
C427 H42F 0.9500 . ?
N406 C428 1.306(11) . ?
N406 H40I 0.8800 . ?
O402 C428 1.237(10) . ?
C428 C429 1.534(11) . ?
C430 C429 1.345(10) . ?
C430 C431 1.440(10) . ?
C430 H43A 0.9500 . ?
C429 C434 1.418(10) . ?
C431 C432 1.349(10) . ?
C431 H43B 0.9500 . ?
C432 C433 1.365(10) . ?
C432 C41G 1.564(9) . ?
C433 C434 1.381(9) . ?
C433 H43C 0.9500 . ?
C434 H43D 0.9500 . ?
N04D C22D 1.242(17) . ?
N04D C18D 1.397(17) . ?
N05D C27D 1.372(16) . ?
N05D C23D 1.372(17) . ?
N06D C26D 1.408(18) . ?
N06D C28D 1.464(19) . ?
N06D H06A 0.8800 . ?
C22D C21D 1.47(2) . ?
C22D C23D 1.526(19) . ?
C18D C19D 1.41(2) . ?
C18D H18A 0.9500 . ?
C19D C20D 1.29(2) . ?
C19D H19A 0.9500 . ?
C20D C21D 1.49(2) . ?
C20D H20J 0.9500 . ?
C23D C24D 1.325(19) . ?
C21D H21I 0.9500 . ?
C26D C27D 1.318(19) . ?
C26D C25D 1.34(2) . ?
C24D C25D 1.486(19) . ?
C24D H24G 0.9500 . ?
C27D H27A 0.9500 . ?
C25D H25I 0.9500 . ?
O02D C28D 1.381(19) . ?
C28D C30D 1.495(19) . ?
C30D C29D 1.373(14) . ?
C30D C31D 1.398(13) . ?
C29D C34D 1.438(13) . ?
C29D H29A 0.9500 . ?
C31D C32D 1.412(13) . ?
C31D H31L 0.9500 . ?
C32D C33D 1.394(13) . ?
C32D H32F 0.9500 . ?
C33D C34D 1.367(13) . ?
C33D C41G 1.467(12) . ?
C34D H34G 0.9500 . ?
O403 O03D 0.761(14) . ?
O403 C445 1.352(13) . ?
O03D C445 1.234(13) . ?
N407 C439 1.282(8) . ?
N407 C435 1.343(7) . ?
N408 C440 1.303(7) . ?
N408 C444 1.386(6) . ?
N409 C445 1.260(9) . ?
N409 C443 1.420(7) . ?
N409 H40H 0.8800 . ?
C435 C436 1.388(9) . ?
C435 H43E 0.9500 . ?
C436 C437 1.402(11) . ?
C436 H43F 0.9500 . ?
C437 C438 1.423(10) . ?
C437 H43G 0.9500 . ?
C438 C439 1.409(9) . ?
C438 H43H 0.9500 . ?
C439 C440 1.486(8) . ?
C440 C441 1.349(8) . ?
C441 C442 1.406(9) . ?
C441 H44B 0.9500 . ?
C442 C443 1.404(9) . ?
C442 H44C 0.9500 . ?
C443 C444 1.310(8) . ?
C444 H44D 0.9500 . ?
C445 C446 1.592(10) . ?
C446 C447 1.325(9) . ?
C446 C451 1.400(9) . ?
C447 C448 1.425(10) . ?
C447 H44E 0.9500 . ?
C448 C449 1.490(9) . ?
C448 H44F 0.9500 . ?
C449 C450 1.355(8) . ?
C449 C41G 1.427(8) . ?
C450 C451 1.477(9) . ?
C450 H45A 0.9500 . ?
C451 H45B 0.9500 . ?
C40G C41G 1.331(8) . ?
C40G C67D 1.508(10) . ?
C40G C466 1.655(13) . ?
N410 C452 1.292(7) . ?
N410 C456 1.359(7) . ?
N411 C461 1.308(6) . ?
N411 C457 1.318(7) . ?
N412 C62D 1.208(14) . ?
N412 C462 1.317(12) . ?
N412 C460 1.418(7) . ?
N412 H41J 0.9000 . ?
N412 H41I 0.9000 . ?
C452 C453 1.378(9) . ?
C452 H45C 0.9500 . ?
C453 C454 1.384(9) . ?
C453 H45D 0.9500 . ?
C454 C455 1.401(8) . ?
C454 H45E 0.9500 . ?
C455 C456 1.430(8) . ?
C455 H45F 0.9500 . ?
C456 C457 1.482(7) . ?
C457 C458 1.391(9) . ?
C458 C459 1.435(9) . ?
C458 H45G 0.9500 . ?
C459 C460 1.381(9) . ?
C459 H45H 0.9500 . ?
C460 C461 1.388(7) . ?
C461 H46A 0.9500 . ?
C463 C468 1.045(15) . ?
C463 C464 1.223(9) . ?
C463 C68D 1.724(15) . ?
C463 C462 1.826(14) . ?
C463 H46E 0.9599 . ?
C464 C65D 1.205(15) . ?
C464 C465 1.682(15) . ?
C464 C62D 1.951(15) . ?
C464 H46F 0.9603 . ?
O404 O04' 1.07(3) . ?
O404 C462 1.80(3) . ?
O04' C462 1.300(18) . ?
C465 C466 1.388(17) . ?
C465 H46B 0.9500 . ?
C466 C467 1.331(16) . ?
C467 C468 1.320(18) . ?
C467 H46C 0.9500 . ?
C468 H46D 0.9500 . ?
C62D O4D 1.396(16) . ?
C65D C66D 1.376(18) . ?
C65D H65B 0.9500 . ?
C66D C67D 1.413(14) . ?
C66D H66B 0.9500 . ?
C67D C68D 1.327(15) . ?
C68D H68B 0.9500 . ?
O501 C511 1.302(8) . ?
N501 C505 1.322(6) . ?
N501 C501 1.372(6) . ?
N502 C506 1.364(6) . ?
N502 C510 1.367(6) . ?
N503 C511 1.265(7) . ?
N503 C509 1.431(6) . ?
N503 H50I 0.8800 . ?
C501 C502 1.438(8) . ?
C501 H50C 0.9500 . ?
C502 C503 1.312(9) . ?
C502 H50D 0.9500 . ?
C503 C504 1.444(8) . ?
C503 H50E 0.9500 . ?
C504 C505 1.381(7) . ?
C504 H50F 0.9500 . ?
C505 C506 1.505(7) . ?
C506 C507 1.343(7) . ?
C507 C508 1.357(8) . ?
C507 H50G 0.9500 . ?
C508 C509 1.460(7) . ?
C508 H50H 0.9500 . ?
C509 C510 1.348(6) . ?
C510 H51A 0.9500 . ?
C511 C512 1.509(8) . ?
C512 C517 1.315(9) . ?
C512 C513 1.453(9) . ?
C515 C516 1.288(11) . ?
C515 C514 1.332(11) . ?
C515 C50G 1.456(12) . ?
C515 C51H 1.553(16) . ?
C513 C514 1.374(10) . ?
C513 H51B 0.9500 . ?
C514 H51C 0.9500 . ?
C516 C517 1.532(10) . ?
C516 H51D 0.9500 . ?
C517 H51E 0.9500 . ?
N504 C518 1.328(5) . ?
N504 C522 1.330(5) . ?
N505 C527 1.320(5) . ?
N505 C523 1.379(5) . ?
N506 C528 1.300(7) . ?
N506 C526 1.388(6) . ?
N506 H50J 0.8800 . ?
C518 C519 1.358(6) . ?
C518 H51F 0.9500 . ?
C519 C520 1.326(7) . ?
C519 H51G 0.9500 . ?
C520 C521 1.385(6) . ?
C520 H52C 0.9500 . ?
C521 C522 1.415(6) . ?
C521 H52D 0.9500 . ?
C522 C523 1.477(6) . ?
C523 C524 1.350(6) . ?
C524 C525 1.343(6) . ?
C524 H52E 0.9500 . ?
C525 C526 1.380(6) . ?
C525 H52F 0.9500 . ?
C526 C527 1.389(6) . ?
C527 H52G 0.9500 . ?
O502 C528 1.323(8) . ?
C528 C529 1.554(9) . ?
C529 C534 1.282(9) . ?
C529 C530 1.448(9) . ?
C532 C533 1.397(10) . ?
C532 C531 1.443(10) . ?
C532 C50G 1.596(11) . ?
C532 C50H 1.599(18) . ?
C530 C531 1.401(10) . ?
C530 H53C 0.9500 . ?
C531 H53D 0.9500 . ?
C533 C534 1.639(10) . ?
C533 H53E 0.9500 . ?
C534 H53F 0.9500 . ?
N507 C539 1.273(7) . ?
N507 C535 1.451(8) . ?
N508 C540 1.303(7) . ?
N508 C544 1.349(7) . ?
N509 C545 1.323(9) . ?
N509 C543 1.379(8) . ?
N509 H50K 0.8800 . ?
C535 C536 1.463(9) . ?
C535 H53G 0.9500 . ?
C536 C537 1.176(9) . ?
C536 H53H 0.9500 . ?
C537 C538 1.388(9) . ?
C537 H53I 0.9500 . ?
C538 C539 1.390(8) . ?
C538 H53J 0.9500 . ?
C539 C540 1.432(8) . ?
C540 C541 1.416(9) . ?
C541 C542 1.327(9) . ?
C541 H54C 0.9500 . ?
C542 C543 1.383(9) . ?
C542 H54D 0.9500 . ?
C543 C544 1.395(8) . ?
C544 H54E 0.9500 . ?
O503 C545 1.850(14) . ?
O03E C545 1.317(10) . ?
C545 C546 1.578(10) . ?
C547 C546 1.350(8) . ?
C547 C548 1.439(9) . ?
C547 H54F 0.9500 . ?
C548 C549 1.358(9) . ?
C548 H54G 0.9500 . ?
C549 C550 1.317(8) . ?
C549 C51G 1.599(11) . ?
C549 C50H 1.667(19) . ?
C550 C551 1.437(9) . ?
C550 H55C 0.9500 . ?
C546 C551 1.385(9) . ?
C551 H55D 0.9500 . ?
C50G C50H 1.04(2) . ?
C50G C51H 1.100(15) . ?
C50G C51G 1.296(13) . ?
C51G C51H 0.965(16) . ?
C51G C50H 1.049(18) . ?
C51G C566 1.514(10) . ?
C50H C51H 1.37(2) . ?
C51H C566 1.591(14) . ?
N510 C556 1.281(7) . ?
N510 C552 1.357(7) . ?
N511 C557 1.289(7) . ?
N511 C561 1.333(7) . ?
C552 C553 1.278(8) . ?
C552 H55E 0.9500 . ?
C553 C554 1.375(9) . ?
C553 H55F 0.9500 . ?
C554 C555 1.349(9) . ?
C554 H55G 0.9500 . ?
C555 C556 1.463(9) . ?
C555 H55H 0.9500 . ?
C556 C557 1.486(8) . ?
C557 C558 1.384(8) . ?
C558 C559 1.362(8) . ?
C558 H55I 0.9500 . ?
C559 C560 1.391(9) . ?
C559 H55J 0.9500 . ?
C560 C561 1.384(8) . ?
C560 N12E 1.411(11) . ?
C560 N512 1.468(12) . ?
C561 H56A 0.9500 . ?
C566 C567 1.360(9) . ?
C566 C67E 1.364(11) . ?
C566 C65E 1.379(10) . ?
C566 C565 1.440(10) . ?
O04E O4EE 0.985(17) . ?
O04E C62E 1.491(17) . ?
O4EE C62E 1.393(13) . ?
C62E N12E 1.427(16) . ?
C62E C63E 1.643(15) . ?
N12E H12H 0.8800 . ?
C67E C68E 1.416(12) . ?
C67E H67A 0.9500 . ?
C64E C63E 1.371(13) . ?
C64E C65E 1.393(11) . ?
C64E H64A 0.9500 . ?
C65E H65C 0.9500 . ?
C63E C68E 1.420(14) . ?
C68E H68C 0.9500 . ?
O504 C562 1.48(2) . ?
C562 N512 1.394(17) . ?
C562 C563 1.615(16) . ?
N512 H51H 0.8800 . ?
C567 C568 1.424(11) . ?
C567 H56B 0.9500 . ?
C563 C568 1.370(12) . ?
C563 C564 1.396(11) . ?
C564 C565 1.390(11) . ?
C564 H56C 0.9500 . ?
C565 H56D 0.9500 . ?
C568 H56E 0.9500 . ?
N601 C605 1.340(7) . ?
N601 C601 1.387(7) . ?
C601 C602 1.381(8) . ?
C601 H60A 0.9500 . ?
C602 C603 1.316(8) . ?
C602 H60B 0.9500 . ?
C603 C604 1.450(8) . ?
C603 H60C 0.9500 . ?
C604 C605 1.400(8) . ?
C604 H60D 0.9500 . ?
C605 C06F 1.413(19) . ?
C605 C606 1.526(10) . ?
N602 C06F 1.28(2) . ?
N602 C606 1.386(10) . ?
N602 C10F 1.392(18) . ?
N602 C610 1.424(10) . ?
N603 C611 1.243(9) . ?
N603 C609 1.444(11) . ?
N603 H60H 0.8800 . ?
C606 C607 1.350(12) . ?
C607 C608 1.416(12) . ?
C607 H60E 0.9500 . ?
C608 C609 1.355(13) . ?
C608 H60F 0.9500 . ?
C609 C610 1.383(12) . ?
C610 H61B 0.9500 . ?
C612 C613 1.382(7) . ?
C612 C617 1.394(7) . ?
C612 C611 1.527(8) . ?
C613 C614 1.382(7) . ?
C613 H61C 0.9500 . ?
C614 C615 1.416(6) . ?
C614 H61D 0.9500 . ?
C616 C615 1.348(6) . ?
C616 C617 1.371(7) . ?
C616 H61E 0.9500 . ?
C617 H61F 0.9500 . ?
N03F C611 1.399(14) . ?
N03F C09F 1.50(2) . ?
N03F H03A 0.8800 . ?
C06F C07F 1.51(2) . ?
C07F C08F 1.49(2) . ?
C07F H07A 0.9500 . ?
C08F C09F 1.37(3) . ?
C08F H08A 0.9500 . ?
C09F C10F 1.35(2) . ?
C10F H10M 0.9500 . ?
C12F C13F 1.384(8) . ?
C12F C17F 1.386(7) . ?
C12F C611 1.498(10) . ?
C13F C14F 1.399(8) . ?
C13F H13J 0.9500 . ?
C14F C615 1.392(7) . ?
C14F H14H 0.9500 . ?
C16F C17F 1.405(8) . ?
C16F C615 1.423(7) . ?
C16F H16G 0.9500 . ?
C17F H17B 0.9500 . ?
C611 O601 1.223(7) . ?
C615 C60G 1.469(12) . ?
C615 C60H 1.670(12) . ?
N604 C622 1.279(8) . ?
N604 C618 1.301(8) . ?
N605 C627 1.320(7) . ?
N605 C623 1.377(7) . ?
N606 C28F 1.125(15) . ?
N606 C628 1.246(11) . ?
N606 C626 1.425(7) . ?
N606 H60J 0.8998 . ?
N606 H60I 0.9002 . ?
C618 C619 1.457(10) . ?
C618 H61G 0.9500 . ?
C619 C620 1.348(10) . ?
C619 H61H 0.9500 . ?
C620 C621 1.355(10) . ?
C620 H62A 0.9500 . ?
C621 C622 1.464(9) . ?
C621 H62B 0.9500 . ?
C622 C623 1.486(9) . ?
C623 C624 1.348(9) . ?
C624 C625 1.363(9) . ?
C624 H62C 0.9500 . ?
C625 C626 1.340(8) . ?
C625 H62D 0.9500 . ?
C626 C627 1.344(8) . ?
C627 H62E 0.9500 . ?
C632 C31F 1.058(15) . ?
C632 C633 1.370(10) . ?
C632 C631 1.435(10) . ?
C632 C61H 1.602(14) . ?
C632 C60G 1.605(12) . ?
C632 C33F 1.649(17) . ?
O62' O602 0.98(2) . ?
O62' C628 1.628(18) . ?
O602 C628 1.348(17) . ?
C628 C629 1.635(11) . ?
C630 C629 1.428(11) . ?
C630 C631 1.429(11) . ?
C630 H63A 0.9500 . ?
C634 C629 1.327(11) . ?
C634 C633 1.337(11) . ?
C634 H63B 0.9500 . ?
C631 H63C 0.9500 . ?
C633 H63D 0.9500 . ?
C28F O02F 1.565(18) . ?
C28F C29F 1.692(15) . ?
C29F C34F 1.43(2) . ?
C29F C30F 1.48(2) . ?
C33F C34F 1.514(19) . ?
C33F H33J 0.9500 . ?
C30F C31F 1.37(2) . ?
C30F H30L 0.9500 . ?
C31F H31M 0.9500 . ?
C34F H34H 0.9500 . ?
C635 N607 1.378(10) . ?
C635 C636 1.403(11) . ?
C635 H63E 0.9500 . ?
C636 C637 1.380(10) . ?
C636 H63F 0.9500 . ?
C637 C638 1.402(11) . ?
C637 H63G 0.9500 . ?
C638 C639 1.353(11) . ?
C638 H63H 0.9500 . ?
C639 N607 1.373(9) . ?
C639 C640 1.471(12) . ?
C640 C641 1.341(10) . ?
C640 N608 1.411(10) . ?
C641 C642 1.420(11) . ?
C641 H64B 0.9500 . ?
C642 C643 1.361(12) . ?
C642 H64C 0.9500 . ?
C643 C644 1.383(11) . ?
C643 N609 1.440(14) . ?
C644 N608 1.377(10) . ?
C644 H64D 0.9500 . ?
C35F N07F 1.389(10) . ?
C35F C36F 1.403(11) . ?
C35F H35I 0.9500 . ?
C36F C37F 1.345(10) . ?
C36F H36G 0.9500 . ?
C39F N07F 1.278(10) . ?
C39F C38F 1.387(11) . ?
C39F C40F 1.487(13) . ?
C37F C38F 1.425(11) . ?
C37F H37A 0.9500 . ?
C38F H38A 0.9500 . ?
C40F C41F 1.295(14) . ?
C40F N08F 1.310(13) . ?
C42F C43F 1.279(16) . ?
C42F C41F 1.525(16) . ?
C42F H42G 0.9500 . ?
C43F C44F 1.225(14) . ?
C43F N09F 1.422(14) . ?
C44F N08F 1.401(13) . ?
C44F H44G 0.9500 . ?
C41F H41K 0.9500 . ?
C649 C48F 1.237(14) . ?
C649 C50F 1.294(15) . ?
C649 C650 1.331(15) . ?
C649 C61H 1.587(14) . ?
C649 C648 1.604(14) . ?
C649 C61G 1.616(12) . ?
C646 C47F 1.141(13) . ?
C646 C647 1.223(14) . ?
C646 C651 1.358(14) . ?
C646 C51F 1.596(16) . ?
C646 C45F 1.722(13) . ?
C646 C645 1.736(13) . ?
O603 C645 1.269(16) . ?
C645 N609 1.074(15) . ?
N609 H60G 0.8800 . ?
C647 C648 1.450(18) . ?
C647 H64E 0.9500 . ?
C648 H64F 0.9500 . ?
C650 C651 1.394(18) . ?
C650 H65D 0.9500 . ?
C651 H65E 0.9500 . ?
N09F C45F 1.549(17) . ?
N09F H09B 0.8800 . ?
C45F O3F 1.371(15) . ?
C47F C48F 1.379(17) . ?
C47F H47C 0.9500 . ?
C48F H48A 0.9500 . ?
C50F C51F 1.498(19) . ?
C50F H50L 0.9500 . ?
C51F H51I 0.9500 . ?
C60G C60H 1.031(15) . ?
C60G C61H 1.079(16) . ?
C60G C61G 1.324(15) . ?
C61G C60H 0.810(14) . ?
C61G C61H 0.940(14) . ?
C61G C666 1.541(11) . ?
C60H C61H 1.177(15) . ?
C60H C666 1.497(12) . ?
N610 C656 1.312(8) . ?
N610 C652 1.356(8) . ?
N611 C657 1.332(7) . ?
N611 C661 1.336(6) . ?
N612 C62F 1.094(17) . ?
N612 C662 1.154(13) . ?
N612 C660 1.399(7) . ?
N612 H61J 0.9000 . ?
N612 H61I 0.9000 . ?
C652 C653 1.474(11) . ?
C652 H65F 0.9500 . ?
C653 C654 1.328(12) . ?
C653 H65G 0.9500 . ?
C654 C655 1.381(11) . ?
C654 H65H 0.9500 . ?
C655 C656 1.368(10) . ?
C655 H65I 0.9500 . ?
C656 C657 1.500(8) . ?
C657 C658 1.349(8) . ?
C658 C659 1.420(9) . ?
C658 H65J 0.9500 . ?
C659 C660 1.366(8) . ?
C659 H65K 0.9500 . ?
C660 C661 1.359(7) . ?
C661 H66C 0.9500 . ?
C666 C65F 1.313(10) . ?
C666 C667 1.374(9) . ?
C666 C665 1.409(9) . ?
C666 C67F 1.416(10) . ?
O604 O64' 0.674(19) . ?
O604 C662 1.20(2) . ?
O64' C662 1.505(17) . ?
C662 C663 1.624(16) . ?
C663 C664 1.377(11) . ?
C663 C668 1.415(12) . ?
C664 C665 1.326(11) . ?
C664 H66D 0.9500 . ?
C665 H66E 0.9500 . ?
C667 C668 1.421(12) . ?
C667 H66F 0.9500 . ?
C668 H66G 0.9500 . ?
C62F O04F 1.38(2) . ?
C62F C63F 1.684(18) . ?
C64F C65F 1.396(13) . ?
C64F C63F 1.404(13) . ?
C64F H64G 0.9500 . ?
C63F C68F 1.354(12) . ?
C65F H65L 0.9500 . ?
C67F C68F 1.388(12) . ?
C67F H67B 0.9500 . ?
C68F H68D 0.9500 . ?
B1 F13 1.299(10) . ?
B1 F11 1.342(11) . ?
B1 F12' 1.365(11) . ?
B1 F14 1.391(10) . ?
B1 F11' 1.400(10) . ?
B1 F12 1.418(16) . ?
B2 F24 1.182(13) . ?
B2 F25 1.308(16) . ?
B2 F27 1.326(17) . ?
B2 F28 1.402(13) . ?
B2 F21 1.452(12) . ?
B2 F22 1.478(13) . ?
B2 F26 1.671(15) . ?
B2 F23 1.711(15) . ?
F21 F26 1.213(11) . ?
F21 F25 1.484(15) . ?
F22 F25 1.320(14) . ?
F23 F28 0.644(11) . ?
F24 F27 0.788(11) . ?
B3 F32 1.282(8) . ?
B3 F33 1.319(8) . ?
B3 F34 1.351(8) . ?
B3 F31 1.395(11) . ?
B3 F31' 1.457(12) . ?
F31 F31' 0.691(13) . ?
B4 F41 1.246(14) . ?
B4 F46 1.279(14) . ?
B4 F44 1.309(12) . ?
B4 F45 1.322(13) . ?
B4 F48 1.363(13) . ?
B4 F42 1.394(13) . ?
B4 F43 1.445(13) . ?
B4 F47 1.469(14) . ?
F41 F47 1.222(16) . ?
F41 F43 1.386(15) . ?
F41 F44 1.438(14) . ?
F42 F48 0.786(15) . ?
F43 F47 0.908(17) . ?
F45 F46 0.634(17) . ?
F46 F47 1.761(17) . ?
B5 F52 1.025(14) . ?
B5 F51 1.263(16) . ?
B5 F56 1.319(17) . ?
B5 F57 1.484(18) . ?
B5 F53 1.50(2) . ?
B5 F54 1.553(18) . ?
B5 F58 1.59(3) . ?
B5 F55 1.92(2) . ?
F51 F52 0.773(15) . ?
F51 F55 1.685(15) . ?
F52 F58 1.75(3) . ?
F53 F57 0.742(9) . ?
F54 F56 0.720(14) . ?
F56 F58 1.41(3) . ?
B6 F63 1.222(10) . ?
B6 F62 1.228(14) . ?
B6 F66 1.300(13) . ?
B6 F68 1.319(11) . ?
B6 F64 1.357(11) . ?
B6 F65 1.390(11) . ?
B6 F67 1.460(18) . ?
B6 F61 1.517(11) . ?
F61 F62 0.736(12) . ?
F62 F68 1.673(13) . ?
F63 F67 1.094(18) . ?
F63 F65 1.197(11) . ?
F64 F66 1.376(12) . ?
F64 F65 1.431(10) . ?
F66 F68 1.129(12) . ?
F67 F68 1.570(18) . ?
B8 F85 1.379(19) . ?
B8 F84 1.405(15) . ?
B8 F81 1.43(2) . ?
B8 F82 1.436(14) . ?
B8 F88 1.44(2) . ?
B8 F86 1.456(13) . ?
B8 F87 1.472(11) . ?
B8 F83 1.473(13) . ?
F81 F82 1.59(3) . ?
F81 F84 1.64(3) . ?
F82 F87 0.888(14) . ?
F82 F83 1.251(16) . ?
F82 F88 1.33(3) . ?
F83 F88 1.28(4) . ?
F83 F85 1.66(2) . ?
F84 F86 0.914(16) . ?
F85 F86 1.51(2) . ?
F87 F88 1.27(4) . ?
O10 O11 1.402(17) . ?
B12 F123 0.99(2) . ?
B12 F124 1.311(19) . ?
B12 F122 1.40(3) . ?
B12 F121 1.62(2) . ?
F121 F124 0.90(2) . ?
B13 F136 1.36(2) . ?
B13 F133 1.38(2) . ?
B13 F134 1.386(19) . ?
B13 F135 1.40(2) . ?
B13 F131 1.457(14) . ?
B13 F132 1.501(14) . ?
F131 F135 0.74(3) . ?
F131 F134 1.08(2) . ?
F132 F136 0.96(4) . ?
F132 F133 1.18(3) . ?
F133 F136 1.35(4) . ?
F134 F135 1.36(3) . ?
Br1 C2Y 1.857(9) . ?
Br2 C10Y 1.985(9) . ?
Br3 C6Y 1.878(9) . ?
Br4 C12Y 1.823(11) . ?
O6Y C1Y 1.320(18) . ?
O5Y C5Y 1.36(2) . ?
O5Y C9Y 1.58(2) . ?
O4Y C11Y 1.229(15) . ?
C1Y C6Y 1.390(8) . ?
C1Y C2Y 1.394(8) . ?
C2Y C3Y 1.395(8) . ?
C3Y C4Y 1.389(8) . ?
C3Y H3YA 0.9500 . ?
C4Y C5Y 1.388(8) . ?
C4Y C7Y 1.42(3) . ?
C5Y C6Y 1.392(8) . ?
C7Y C14Y 1.38(3) . ?
C7Y C8Y 1.63(3) . ?
C8Y C13Y 1.392(8) . ?
C8Y C9Y 1.394(8) . ?
C9Y C10Y 1.398(8) . ?
C10Y C11Y 1.397(8) . ?
C11Y C12Y 1.392(8) . ?
C12Y C13Y 1.390(8) . ?
C13Y H13K 0.9500 . ?
C14Y C19Y 1.392(8) . ?
C14Y C15Y 1.392(8) . ?
C15Y C16Y 1.394(8) . ?
C15Y C1YY 1.586(11) . ?
C16Y C17Y 1.394(8) . ?
C16Y H16H 0.9500 . ?
C17Y C18Y 1.388(8) . ?
C17Y H17C 0.9500 . ?
C18Y C19Y 1.394(8) . ?
C18Y H18B 0.9500 . ?
C19Y H19B 0.9500 . ?
O2YY C1YY 1.315(15) . ?
O1YY C1YY 1.442(13) . ?
C853 O850 1.02(2) . ?
C853 C852 1.879(15) . ?
C852 C851 1.011(15) . ?
C852 O850 1.64(3) . ?
N760 C762 1.388(18) . ?
N760 C763 1.404(16) . ?
N760 C761 1.504(18) . ?
O760 C763 1.279(15) . ?
O700 C703 1.249(13) . ?
C701 N700 1.698(17) . ?
N700 C703 1.416(15) . ?
N700 C702 1.483(12) . ?
O720 C723 1.198(15) . ?
N720 C723 1.412(15) . ?
N720 C722 1.515(16) . ?
N720 C721 1.592(17) . ?
C732 N730 1.330(16) . ?
C731 N730 1.649(17) . ?
O730 O3W 0.927(14) . ?
O730 C733 1.23(2) . ?
C733 N730 1.30(2) . ?
C733 O3W 1.46(2) . ?
O770 C773 1.318(16) . ?
O770 N770 1.84(2) . ?
N770 C771 1.57(2) . ?
N770 C773 1.581(19) . ?
N770 C772 1.59(2) . ?
O780 C783 1.22(2) . ?
O780 O781 1.34(3) . ?
O781 C783 1.18(2) . ?
N780 C782 1.431(15) . ?
N780 C781 1.453(14) . ?
N780 C783 1.641(15) . ?
N790 C792 1.402(13) . ?
N790 C793 1.457(14) . ?
N790 C791 1.513(13) . ?
O790 C793 1.172(16) . ?
N810 C813 1.414(14) . ?
N810 C811 1.520(16) . ?
N810 C812 1.556(15) . ?
O810 C813 1.199(13) . ?
O820 C822 1.468(15) . ?
O820 C823 1.473(14) . ?
O820 C821 1.48(2) . ?
C821 C822 1.501(14) . ?
C822 O19W 1.53(2) . ?
C823 C824 1.447(13) . ?
C832 O830 0.884(15) . ?
C832 C833 1.954(19) . ?
O830 C833 1.078(15) . ?
O830 C831 1.337(15) . ?
O830 C834 1.740(15) . ?
C833 C834 0.692(19) . ?
O870 C873 1.317(14) . ?
C872 N870 1.485(17) . ?
C871 N870 1.654(18) . ?
N870 C873 1.418(14) . ?
N960 C963 1.441(14) . ?
N960 C961 1.522(14) . ?
N960 C962 1.542(17) . ?
O960 C963 1.208(18) . ?
O961 C961 1.203(14) . ?
O900 C902 1.32(2) . ?
O900 C903 1.60(3) . ?
C901 C902 1.56(2) . ?
C903 C904 1.39(3) . ?
C861 C862 1.521(13) . ?
C861 O860 1.919(12) . ?
O860 C863 1.459(13) . ?
O860 C862 1.506(14) . ?
C864 C863 1.485(14) . ?
O910 O30W 1.311(17) . ?
O910 O1G 1.383(15) . ?
O910 C913 1.726(19) . ?
C911 O1G 1.388(15) . ?
C913 O30W 1.193(15) . ?
C913 C914 1.465(16) . ?
C914 O31W 1.587(17) . ?
O7G O7G 0.866(8) 2_654 ?
O71 O73 0.60(2) . ?
O91 O27W 1.162(14) . ?
O6W O18W 0.78(2) . ?
O7W O8W 1.20(3) . ?
O10W O10W 0.638(16) 2_664 ?
O14W O15W 0.96(2) . ?
O20W O21W 0.665(14) . ?
O22W O26W 1.33(3) . ?
O710 C713 0.84(2) . ?
O710 C712 1.15(2) . ?
O710 C711 1.43(3) . ?
O710 N710 1.52(3) . ?
O711 C712 1.147(19) . ?
C713 C712 1.39(2) . ?
C713 N710 1.84(3) . ?
N710 C712 1.00(2) . ?
N710 C711 1.37(3) . ?
C712 C711 1.42(2) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.006 -0.014 -0.014 13403 2603 ' '
2 0.041 0.151 0.600 5 1 ' '
3 0.499 0.229 0.020 7 1 ' '
4 0.118 0.496 0.112 9 2 ' '
5 0.882 0.504 0.888 9 2 ' '
6 0.326 0.569 0.271 10 7 ' '
7 0.501 0.771 0.980 8 2 ' '
8 0.959 0.849 0.400 4 0 ' '
