#------------------------------------------------------------------------------
#$Date: 2019-11-03 11:19:29 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/81/4128117.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_4128117
loop_
_publ_author_name
'McTernan, Charlie T.'
'Ronson, Tanya K.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Post-assembly Modification of Phosphine Cages Controls Host-Guest
 Behavior.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6837
_journal_page_last               6842
_journal_paper_doi               10.1021/jacs.9b02604
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety
;    
'C160 H120 N48 P4 Zn4, 0.75(C2 F6 N O4 S2), 2.5(C6 H6), 1.25(I4 Zn),
    0.75(I3 Zn O H2), 0.5(C2 H3 N), 0.75(H2 O), 1.75(I), [+ 6.25 anions]'
;
_chemical_formula_sum
'C177.5 H139.5 F4.5 I9 N49.25 O4.5 P4 S1.5 Zn6'
_chemical_formula_weight         4826.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90.804(2)
_cell_angle_beta                 102.438(2)
_cell_angle_gamma                104.311(2)
_cell_formula_units_Z            2
_cell_length_a                   21.1660(4)
_cell_length_b                   21.8072(4)
_cell_length_c                   35.8636(7)
_cell_measurement_reflns_used    15064
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.8098459159
_cell_measurement_theta_min      0.559650875387
_cell_volume                     15623.8(6)
_computing_cell_refinement
;
DIALS 2theta refinement, DIALS 1.7.1-g93fc14f4-release
;
_computing_data_collection       'Diamond GDA'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.7.1-g93fc14f4-release
pointless (Evans, P., 2006)
XIA2 0.5.432-ga4ad5612-dials-1.7 (Winter, G., 2010)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            40437
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        18.248
_diffrn_reflns_theta_max         18.248
_diffrn_reflns_theta_min         0.565
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.97067650853
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.052: AIMLESS, version 0.6.2 : 15/01/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_description       block
_exptl_crystal_F_000             4734
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2523
_refine_ls_number_reflns         23203
_refine_ls_number_restraints     4626
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.1265
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+75.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3510
_refine_ls_wR_factor_ref         0.3638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14475
_reflns_number_total             23203
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b02604_si_002.cif
_cod_data_source_block           ctm179zn_sq
_cod_original_cell_volume        15623.8(5)
_cod_original_formula_sum
'C177.50 H139.50 F4.50 I9 N49.25 O4.50 P4 S1.50 Zn6'
_cod_database_code               4128117
_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   0.938
_shelx_estimated_absorpt_t_max   0.962
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 0.36829(17) -0.04299(15) 0.08670(9) 0.1798(12) Uani 1 1 d . . . . .
Zn2 Zn 0.29438(10) 0.50017(10) 0.34680(6) 0.1081(7) Uani 1 1 d . . . . .
Zn3 Zn 0.84607(11) 0.12475(10) 0.47693(7) 0.1194(7) Uani 1 1 d . . . . .
Zn4 Zn 0.92029(14) 0.59828(16) 0.16776(8) 0.1652(11) Uani 1 1 d . . . . .
P1 P 0.3638(2) 0.0681(2) 0.35570(14) 0.1211(16) Uani 1 1 d D U . . .
N1 N 0.2607(8) -0.0569(10) 0.0644(4) 0.195(7) Uani 1 1 d D U . . .
N2 N 0.3350(7) -0.0175(9) 0.1364(4) 0.160(6) Uani 1 1 d D U . . .
N3 N 0.3627(6) -0.0006(8) 0.1724(4) 0.148(5) Uani 1 1 d D U . . .
N4 N 0.3136(7) 0.0059(8) 0.1883(3) 0.141(5) Uani 1 1 d D U . . .
N5 N 0.6411(5) 0.0482(5) 0.4250(4) 0.110(4) Uani 1 1 d D U . . .
N6 N 0.6891(6) 0.1000(5) 0.4376(4) 0.116(4) Uani 1 1 d D U . . .
N7 N 0.7431(5) 0.0806(5) 0.4497(4) 0.108(4) Uani 1 1 d D U . . .
N8 N 0.8432(6) 0.0265(5) 0.4721(5) 0.133(5) Uani 1 1 d D U . . .
N9 N 0.3299(7) 0.3266(5) 0.3841(3) 0.107(4) Uani 1 1 d D U . . .
N10 N 0.3150(6) 0.3610(5) 0.3542(3) 0.100(3) Uani 1 1 d D U . . .
N11 N 0.3071(6) 0.4135(5) 0.3698(3) 0.105(4) Uani 1 1 d D U . . .
N12 N 0.3000(7) 0.5153(5) 0.4081(3) 0.110(4) Uani 1 1 d D U . . .
C1 C 0.2257(11) -0.0758(15) 0.0289(5) 0.230(10) Uani 1 1 d D U . . .
H1 H 0.247951 -0.086447 0.010431 0.277 Uiso 1 1 calc R U . . .
C2 C 0.1584(12) -0.0804(18) 0.0182(7) 0.261(12) Uani 1 1 d D U . . .
H2 H 0.133736 -0.099854 -0.006193 0.314 Uiso 1 1 calc R U . . .
C3 C 0.1271(11) -0.0577(18) 0.0417(6) 0.262(12) Uani 1 1 d D U . . .
H3 H 0.082072 -0.055625 0.033007 0.314 Uiso 1 1 calc R U . . .
C4 C 0.1611(10) -0.0375(16) 0.0787(6) 0.236(10) Uani 1 1 d D U . . .
H4 H 0.139545 -0.023300 0.096504 0.283 Uiso 1 1 calc R U . . .
C5 C 0.2277(9) -0.0384(13) 0.0892(5) 0.186(8) Uani 1 1 d D U . . .
C6 C 0.2691(8) -0.0197(12) 0.1283(4) 0.163(7) Uani 1 1 d D U . . .
C7 C 0.2557(8) -0.0043(11) 0.1624(4) 0.160(7) Uani 1 1 d D U . . .
H7 H 0.213763 -0.001547 0.166778 0.192 Uiso 1 1 calc R U . . .
C8 C 0.3268(7) 0.0244(10) 0.2275(4) 0.142(6) Uani 1 1 d D U . . .
C9 C 0.3898(7) 0.0371(11) 0.2488(4) 0.151(6) Uani 1 1 d D U . . .
H9 H 0.426041 0.038433 0.236924 0.181 Uiso 1 1 calc R U . . .
C10 C 0.4019(7) 0.0481(11) 0.2883(4) 0.151(6) Uani 1 1 d D U . . .
H10 H 0.446117 0.054008 0.303261 0.181 Uiso 1 1 calc R U . . .
C11 C 0.3509(6) 0.0507(7) 0.3060(3) 0.122(5) Uani 1 1 d D U . . .
C12 C 0.2855(8) 0.0400(12) 0.2827(4) 0.167(7) Uani 1 1 d D U . . .
H12 H 0.249492 0.043118 0.293938 0.200 Uiso 1 1 calc R U . . .
C13 C 0.2737(8) 0.0252(11) 0.2443(4) 0.165(7) Uani 1 1 d D U . . .
H13 H 0.229255 0.015435 0.229107 0.197 Uiso 1 1 calc R U . . .
C14 C 0.4457(5) 0.0625(5) 0.3778(4) 0.120(5) Uani 1 1 d D U . . .
C15 C 0.4980(6) 0.1169(6) 0.3855(6) 0.147(7) Uani 1 1 d D U . . .
H15 H 0.489777 0.157216 0.380295 0.177 Uiso 1 1 calc R U . . .
C16 C 0.5625(6) 0.1120(6) 0.4009(7) 0.159(7) Uani 1 1 d D U . . .
H16 H 0.598793 0.148932 0.405799 0.191 Uiso 1 1 calc R U . . .
C17 C 0.5739(5) 0.0529(6) 0.4092(5) 0.121(5) Uani 1 1 d D U . . .
C18 C 0.5210(6) -0.0010(6) 0.4039(6) 0.143(6) Uani 1 1 d D U . . .
H18 H 0.528373 -0.040819 0.411308 0.171 Uiso 1 1 calc R U . . .
C19 C 0.4572(6) 0.0043(6) 0.3878(6) 0.146(6) Uani 1 1 d D U . . .
H19 H 0.420666 -0.032490 0.383563 0.176 Uiso 1 1 calc R U . . .
C20 C 0.6633(7) -0.0045(6) 0.4278(5) 0.123(5) Uani 1 1 d D U . . .
H20 H 0.638673 -0.047125 0.419965 0.148 Uiso 1 1 calc R U . . .
C21 C 0.7298(7) 0.0179(6) 0.4445(5) 0.120(5) Uani 1 1 d D U . . .
C22 C 0.7838(6) -0.0129(6) 0.4556(6) 0.144(6) Uani 1 1 d D U . . .
C23 C 0.7733(7) -0.0778(6) 0.4518(8) 0.177(8) Uani 1 1 d D U . . .
H23 H 0.730412 -0.104581 0.440370 0.213 Uiso 1 1 calc R U . . .
C24 C 0.8272(8) -0.1024(7) 0.4651(9) 0.207(10) Uani 1 1 d D U . . .
H24 H 0.821604 -0.147037 0.463894 0.248 Uiso 1 1 calc R U . . .
C25 C 0.8899(8) -0.0621(7) 0.4803(9) 0.201(9) Uani 1 1 d D U . . .
H25 H 0.928085 -0.078385 0.487563 0.242 Uiso 1 1 calc R U . . .
C26 C 0.8955(7) 0.0023(7) 0.4846(7) 0.155(7) Uani 1 1 d D U . . .
H26 H 0.937403 0.029974 0.496799 0.186 Uiso 1 1 calc R U . . .
C27 C 0.3566(6) 0.1465(4) 0.3634(3) 0.120(5) Uani 1 1 d DG U . . .
C28 C 0.3583(7) 0.1678(5) 0.4004(3) 0.145(6) Uani 1 1 d DG U . . .
H28 H 0.364989 0.141287 0.420897 0.175 Uiso 1 1 calc R U . . .
C29 C 0.3503(7) 0.2280(5) 0.4074(2) 0.141(6) Uani 1 1 d DG U . . .
H29 H 0.351442 0.242523 0.432741 0.169 Uiso 1 1 calc R U . . .
C30 C 0.3405(7) 0.2668(4) 0.3775(3) 0.111(4) Uani 1 1 d DG U . . .
C31 C 0.3388(8) 0.2455(5) 0.3405(3) 0.152(6) Uani 1 1 d DG U . . .
H31 H 0.332126 0.272074 0.319983 0.182 Uiso 1 1 calc R U . . .
C32 C 0.3468(8) 0.1854(5) 0.3334(2) 0.160(7) Uani 1 1 d DG U . . .
H32 H 0.345673 0.170839 0.308138 0.192 Uiso 1 1 calc R U . . .
C33 C 0.3321(8) 0.3573(6) 0.4177(4) 0.110(4) Uani 1 1 d D U . . .
H33 H 0.341188 0.342800 0.442656 0.132 Uiso 1 1 calc R U . . .
C34 C 0.3185(8) 0.4136(6) 0.4076(4) 0.100(4) Uani 1 1 d D U . . .
C35 C 0.3165(8) 0.4695(6) 0.4300(3) 0.109(4) Uani 1 1 d D U . . .
C36 C 0.3345(9) 0.4769(7) 0.4695(3) 0.121(5) Uani 1 1 d D U . . .
H36 H 0.349192 0.445088 0.484187 0.146 Uiso 1 1 calc R U . . .
C37 C 0.3304(9) 0.5317(7) 0.4869(4) 0.128(5) Uani 1 1 d D U . . .
H37 H 0.338649 0.536690 0.514005 0.153 Uiso 1 1 calc R U . . .
C38 C 0.3143(9) 0.5796(7) 0.4651(4) 0.120(5) Uani 1 1 d D U . . .
H38 H 0.314726 0.619009 0.476899 0.144 Uiso 1 1 calc R U . . .
C39 C 0.2976(9) 0.5691(6) 0.4257(4) 0.122(5) Uani 1 1 d D U . . .
H39 H 0.283884 0.600911 0.410607 0.146 Uiso 1 1 calc R U . . .
C40 C 0.3015(7) 0.0103(7) 0.3738(5) 0.134(6) Uani 1 1 d D U . . .
H40A H 0.257341 0.005148 0.356719 0.202 Uiso 1 1 calc R U . . .
H40B H 0.300418 0.025305 0.399523 0.202 Uiso 1 1 calc R U . . .
H40C H 0.313095 -0.030507 0.374982 0.202 Uiso 1 1 calc R U . . .
P2 P 0.4258(3) 0.4207(3) 0.10262(13) 0.1348(19) Uani 1 1 d D U . . .
N13 N 0.3931(12) -0.0511(7) 0.0306(5) 0.196(7) Uani 1 1 d D U . . .
N14 N 0.3891(9) 0.0529(6) 0.0706(4) 0.158(5) Uani 1 1 d D U . . .
N15 N 0.3933(9) 0.1078(6) 0.0875(4) 0.142(5) Uani 1 1 d D U . . .
N16 N 0.4060(9) 0.1502(6) 0.0622(4) 0.148(5) Uani 1 1 d D U . . .
N17 N 0.2939(5) 0.4453(7) 0.2324(3) 0.116(4) Uani 1 1 d D U . . .
N18 N 0.3305(5) 0.4646(7) 0.2671(3) 0.114(4) Uani 1 1 d D U . . .
N19 N 0.2874(6) 0.4702(7) 0.2877(3) 0.119(4) Uani 1 1 d D U . . .
N20 N 0.1888(4) 0.4713(7) 0.3228(3) 0.114(4) Uani 1 1 d D U . . .
N21 N 0.7096(6) 0.5744(6) 0.1448(4) 0.135(5) Uani 1 1 d D U . . .
N22 N 0.7596(6) 0.5459(6) 0.1495(4) 0.135(5) Uani 1 1 d D U . . .
N23 N 0.8150(6) 0.5928(6) 0.1551(5) 0.144(5) Uani 1 1 d D U . . .
N24 N 0.9161(7) 0.6962(7) 0.1700(6) 0.179(6) Uani 1 1 d D U . . .
C41 C 0.3953(13) -0.1037(9) 0.0124(6) 0.208(9) Uani 1 1 d D U . . .
H41 H 0.385280 -0.142709 0.024051 0.250 Uiso 1 1 calc R U . . .
C42 C 0.4116(16) -0.1034(11) -0.0226(6) 0.209(9) Uani 1 1 d D U . . .
H42 H 0.416578 -0.141084 -0.033845 0.251 Uiso 1 1 calc R U . . .
C43 C 0.4204(16) -0.0500(11) -0.0409(6) 0.210(10) Uani 1 1 d D U . . .
H43 H 0.427634 -0.050651 -0.066120 0.252 Uiso 1 1 calc R U . . .
C44 C 0.4191(12) 0.0058(10) -0.0233(5) 0.196(8) Uani 1 1 d D U . . .
H44 H 0.427330 0.044489 -0.035378 0.235 Uiso 1 1 calc R U . . .
C45 C 0.4055(14) 0.0036(8) 0.0128(5) 0.179(7) Uani 1 1 d D U . . .
C46 C 0.4036(12) 0.0598(7) 0.0357(5) 0.162(6) Uani 1 1 d D U . . .
C47 C 0.4104(12) 0.1227(7) 0.0297(4) 0.161(6) Uani 1 1 d D U . . .
H47 H 0.416957 0.142797 0.007005 0.193 Uiso 1 1 calc R U . . .
C48 C 0.4138(11) 0.2145(7) 0.0723(4) 0.143(6) Uani 1 1 d D U . . .
C49 C 0.4169(12) 0.2568(7) 0.0453(4) 0.162(7) Uani 1 1 d D U . . .
H49 H 0.416615 0.243336 0.019964 0.194 Uiso 1 1 calc R U . . .
C50 C 0.4207(12) 0.3198(7) 0.0543(4) 0.159(7) Uani 1 1 d D U . . .
H50 H 0.423318 0.349110 0.034951 0.190 Uiso 1 1 calc R U . . .
C51 C 0.4207(9) 0.3408(6) 0.0908(4) 0.138(5) Uani 1 1 d D U . . .
C52 C 0.4167(13) 0.2955(7) 0.1186(4) 0.164(7) Uani 1 1 d D U . . .
H52 H 0.416863 0.308355 0.144090 0.196 Uiso 1 1 calc R U . . .
C53 C 0.4124(12) 0.2332(7) 0.1093(4) 0.161(7) Uani 1 1 d D U . . .
H53 H 0.408651 0.202874 0.128048 0.194 Uiso 1 1 calc R U . . .
C54 C 0.3887(5) 0.4248(6) 0.1424(2) 0.123(5) Uani 1 1 d DG U . . .
C55 C 0.3194(5) 0.4056(6) 0.1362(2) 0.142(6) Uani 1 1 d DG U . . .
H55 H 0.293247 0.387693 0.111727 0.171 Uiso 1 1 calc R U . . .
C56 C 0.2882(4) 0.4124(6) 0.1658(3) 0.144(6) Uani 1 1 d DG U . . .
H56 H 0.240837 0.399252 0.161613 0.173 Uiso 1 1 calc R U . . .
C57 C 0.3264(5) 0.4386(6) 0.2016(2) 0.121(5) Uani 1 1 d DG U . . .
C58 C 0.3958(5) 0.4578(6) 0.2078(2) 0.135(6) Uani 1 1 d DG U . . .
H58 H 0.421885 0.475687 0.232284 0.162 Uiso 1 1 calc R U . . .
C59 C 0.4269(4) 0.4510(6) 0.1782(3) 0.133(6) Uani 1 1 d DG U . . .
H59 H 0.474297 0.464129 0.182398 0.159 Uiso 1 1 calc R U . . .
C60 C 0.2284(6) 0.4399(9) 0.2299(4) 0.125(5) Uani 1 1 d D U . . .
H60 H 0.192663 0.428129 0.207914 0.150 Uiso 1 1 calc R U . . .
C61 C 0.2252(6) 0.4552(9) 0.2666(4) 0.121(5) Uani 1 1 d D U . . .
C62 C 0.1701(5) 0.4566(9) 0.2848(3) 0.127(5) Uani 1 1 d D U . . .
C63 C 0.1045(5) 0.4443(10) 0.2643(3) 0.147(6) Uani 1 1 d D U . . .
H63 H 0.093631 0.437761 0.237190 0.177 Uiso 1 1 calc R U . . .
C64 C 0.0554(4) 0.4417(11) 0.2844(4) 0.164(7) Uani 1 1 d D U . . .
H64 H 0.009542 0.427629 0.271707 0.197 Uiso 1 1 calc R U . . .
C65 C 0.0734(5) 0.4598(10) 0.3231(4) 0.144(6) Uani 1 1 d D U . . .
H65 H 0.040640 0.463820 0.336737 0.173 Uiso 1 1 calc R U . . .
C66 C 0.1405(6) 0.4718(9) 0.3418(3) 0.127(5) Uani 1 1 d D U . . .
H66 H 0.152670 0.480741 0.368732 0.152 Uiso 1 1 calc R U . . .
C67 C 0.5118(4) 0.4642(6) 0.1156(4) 0.132(5) Uani 1 1 d D U . . .
C68 C 0.5250(6) 0.5302(6) 0.1202(6) 0.151(6) Uani 1 1 d D U . . .
H68 H 0.489166 0.550171 0.115455 0.182 Uiso 1 1 calc R U . . .
C69 C 0.5905(6) 0.5664(6) 0.1316(6) 0.144(6) Uani 1 1 d D U . . .
H69 H 0.599586 0.610759 0.137424 0.173 Uiso 1 1 calc R U . . .
C70 C 0.6431(5) 0.5376(6) 0.1347(5) 0.129(5) Uani 1 1 d D U . . .
C71 C 0.6300(6) 0.4720(6) 0.1322(7) 0.157(7) Uani 1 1 d D U . . .
H71 H 0.665604 0.451911 0.138374 0.189 Uiso 1 1 calc R U . . .
C72 C 0.5643(6) 0.4359(6) 0.1208(6) 0.155(7) Uani 1 1 d D U . . .
H72 H 0.555400 0.391170 0.116423 0.186 Uiso 1 1 calc R U . . .
C73 C 0.7326(7) 0.6382(7) 0.1490(6) 0.156(6) Uani 1 1 d D U . . .
H73 H 0.707306 0.668894 0.147025 0.188 Uiso 1 1 calc R U . . .
C74 C 0.8008(7) 0.6485(7) 0.1567(7) 0.160(6) Uani 1 1 d D U . . .
C75 C 0.8549(7) 0.7068(7) 0.1654(8) 0.191(8) Uani 1 1 d D U . . .
C76 C 0.8429(9) 0.7663(8) 0.1632(10) 0.237(10) Uani 1 1 d D U . . .
H76 H 0.798648 0.771394 0.157227 0.284 Uiso 1 1 calc R U . . .
C77 C 0.8974(12) 0.8177(8) 0.1701(13) 0.273(12) Uani 1 1 d D U . . .
H77 H 0.891708 0.859550 0.171159 0.328 Uiso 1 1 calc R U . . .
C78 C 0.9607(10) 0.8081(8) 0.1755(12) 0.254(12) Uani 1 1 d D U . . .
H78 H 0.998598 0.843316 0.178410 0.304 Uiso 1 1 calc R U . . .
C79 C 0.9690(8) 0.7472(9) 0.1767(9) 0.210(10) Uani 1 1 d D U . . .
H79 H 1.012949 0.741212 0.182362 0.252 Uiso 1 1 calc R U . . .
C80 C 0.3827(8) 0.4542(8) 0.0614(4) 0.150(7) Uani 1 1 d D U . . .
H80A H 0.415127 0.475861 0.047033 0.225 Uiso 1 1 calc R U . . .
H80B H 0.360984 0.484655 0.070282 0.225 Uiso 1 1 calc R U . . .
H80C H 0.348810 0.420116 0.044875 0.225 Uiso 1 1 calc R U . . .
P3 P 0.7890(2) 0.5533(2) 0.41710(14) 0.1168(15) Uani 1 1 d D U . . .
N25 N 0.8304(7) 0.1282(6) 0.5347(4) 0.121(4) Uani 1 1 d D U . . .
N26 N 0.8248(6) 0.2158(5) 0.4823(3) 0.108(4) Uani 1 1 d D U . . .
N27 N 0.8202(6) 0.2625(5) 0.4604(3) 0.105(4) Uani 1 1 d D U . . .
N28 N 0.8102(6) 0.3075(5) 0.4818(3) 0.104(3) Uani 1 1 d D U . . .
N29 N 0.9206(6) 0.5806(8) 0.2846(3) 0.139(5) Uani 1 1 d D U . . .
N30 N 0.8844(6) 0.5815(9) 0.2499(4) 0.145(5) Uani 1 1 d D U . . .
N31 N 0.9275(6) 0.5895(9) 0.2278(4) 0.155(5) Uani 1 1 d D U . . .
N32 N 1.0261(6) 0.6116(10) 0.1910(4) 0.175(6) Uani 1 1 d D U . . .
N33 N 0.5067(5) 0.5697(6) 0.3666(4) 0.125(4) Uani 1 1 d D U . . .
N34 N 0.4552(6) 0.5195(5) 0.3657(4) 0.107(4) Uani 1 1 d D U . . .
N35 N 0.4012(5) 0.5410(5) 0.3538(4) 0.107(4) Uani 1 1 d D U . . .
N36 N 0.3034(6) 0.5992(6) 0.3358(4) 0.121(4) Uani 1 1 d D U . . .
C81 C 0.8351(10) 0.0844(7) 0.5597(5) 0.135(6) Uani 1 1 d D U . . .
H81 H 0.839733 0.044624 0.551307 0.162 Uiso 1 1 calc R U . . .
C82 C 0.8334(11) 0.0945(8) 0.5972(5) 0.147(6) Uani 1 1 d D U . . .
H82 H 0.836652 0.061924 0.614297 0.177 Uiso 1 1 calc R U . . .
C83 C 0.8273(12) 0.1502(9) 0.6098(5) 0.157(7) Uani 1 1 d D U . . .
H83 H 0.826752 0.157305 0.635962 0.188 Uiso 1 1 calc R U . . .
C84 C 0.8217(12) 0.1972(8) 0.5852(4) 0.150(6) Uani 1 1 d D U . . .
H84 H 0.817238 0.237044 0.593678 0.180 Uiso 1 1 calc R U . . .
C85 C 0.8228(9) 0.1843(7) 0.5475(4) 0.123(5) Uani 1 1 d D U . . .
C86 C 0.8180(9) 0.2300(7) 0.5179(4) 0.113(4) Uani 1 1 d D U . . .
C87 C 0.8098(9) 0.2904(7) 0.5173(4) 0.120(5) Uani 1 1 d D U . . .
H87 H 0.804856 0.315075 0.537980 0.145 Uiso 1 1 calc R U . . .
C88 C 0.8055(8) 0.3660(6) 0.4669(4) 0.104(4) Uani 1 1 d D U . . .
C89 C 0.7921(9) 0.3698(6) 0.4287(4) 0.123(5) Uani 1 1 d D U . . .
H89 H 0.786596 0.333418 0.412225 0.148 Uiso 1 1 calc R U . . .
C90 C 0.7863(9) 0.4267(6) 0.4132(4) 0.123(5) Uani 1 1 d D U . . .
H90 H 0.776692 0.428659 0.386160 0.147 Uiso 1 1 calc R U . . .
C91 C 0.7942(7) 0.4804(5) 0.4363(3) 0.108(4) Uani 1 1 d D U . . .
C92 C 0.8097(8) 0.4757(6) 0.4764(4) 0.115(5) Uani 1 1 d D U . . .
H92 H 0.815584 0.511783 0.493168 0.138 Uiso 1 1 calc R U . . .
C93 C 0.8161(8) 0.4195(6) 0.4912(4) 0.109(4) Uani 1 1 d D U . . .
H93 H 0.827837 0.417144 0.518136 0.130 Uiso 1 1 calc R U . . .
C94 C 0.8258(6) 0.5584(7) 0.3767(3) 0.120(5) Uani 1 1 d D U . . .
C95 C 0.8911(6) 0.5528(10) 0.3823(4) 0.142(6) Uani 1 1 d D U . . .
H95 H 0.914039 0.544366 0.406727 0.170 Uiso 1 1 calc R U . . .
C96 C 0.9224(7) 0.5598(11) 0.3518(4) 0.151(6) Uani 1 1 d D U . . .
H96 H 0.966678 0.555091 0.355003 0.182 Uiso 1 1 calc R U . . .
C97 C 0.8883(6) 0.5737(10) 0.3165(3) 0.139(5) Uani 1 1 d D U . . .
C98 C 0.8218(6) 0.5762(10) 0.3106(4) 0.146(6) Uani 1 1 d D U . . .
H98 H 0.798159 0.583103 0.286030 0.175 Uiso 1 1 calc R U . . .
C99 C 0.7907(6) 0.5683(9) 0.3410(3) 0.134(6) Uani 1 1 d D U . . .
H99 H 0.745286 0.569684 0.337421 0.161 Uiso 1 1 calc R U . . .
C100 C 0.9862(7) 0.5893(10) 0.2859(4) 0.140(6) Uani 1 1 d D U . . .
H100 H 1.021797 0.591758 0.307625 0.168 Uiso 1 1 calc R U . . .
C101 C 0.9890(7) 0.5939(11) 0.2483(4) 0.146(6) Uani 1 1 d D U . . .
C102 C 1.0439(6) 0.6058(13) 0.2287(4) 0.168(7) Uani 1 1 d D U . . .
C103 C 1.1078(7) 0.6039(15) 0.2467(5) 0.209(9) Uani 1 1 d D U . . .
H103 H 1.118429 0.595272 0.272917 0.251 Uiso 1 1 calc R U . . .
C104 C 1.1557(8) 0.6151(17) 0.2253(6) 0.228(10) Uani 1 1 d D U . . .
H104 H 1.201221 0.618902 0.237442 0.274 Uiso 1 1 calc R U . . .
C105 C 1.1383(9) 0.6208(16) 0.1862(6) 0.218(10) Uani 1 1 d D U . . .
H105 H 1.170095 0.623477 0.170793 0.262 Uiso 1 1 calc R U . . .
C106 C 1.0731(8) 0.6226(14) 0.1703(5) 0.199(9) Uani 1 1 d D U . . .
H106 H 1.061419 0.631761 0.144315 0.239 Uiso 1 1 calc R U . . .
C107 C 0.7039(4) 0.5564(5) 0.4026(5) 0.122(5) Uani 1 1 d D U . . .
C108 C 0.6896(6) 0.6150(6) 0.4044(8) 0.189(9) Uani 1 1 d D U . . .
H108 H 0.724824 0.652310 0.412616 0.227 Uiso 1 1 calc R U . . .
C109 C 0.6238(6) 0.6190(6) 0.3941(9) 0.203(9) Uani 1 1 d D U . . .
H109 H 0.613531 0.658596 0.397002 0.244 Uiso 1 1 calc R U . . .
C110 C 0.5729(5) 0.5650(6) 0.3796(5) 0.124(5) Uani 1 1 d D U . . .
C111 C 0.5874(5) 0.5068(6) 0.3790(5) 0.114(5) Uani 1 1 d D U . . .
H111 H 0.552673 0.469663 0.369508 0.136 Uiso 1 1 calc R U . . .
C112 C 0.6522(5) 0.5021(5) 0.3922(5) 0.121(5) Uani 1 1 d D U . . .
H112 H 0.661232 0.461575 0.394170 0.145 Uiso 1 1 calc R U . . .
C113 C 0.4857(7) 0.6232(7) 0.3594(7) 0.152(7) Uani 1 1 d D U . . .
H113 H 0.512298 0.665711 0.362055 0.183 Uiso 1 1 calc R U . . .
C114 C 0.4176(7) 0.6021(7) 0.3475(5) 0.122(5) Uani 1 1 d D U . . .
C115 C 0.3654(6) 0.6356(6) 0.3368(6) 0.136(6) Uani 1 1 d D U . . .
C116 C 0.3795(7) 0.6990(7) 0.3289(7) 0.173(8) Uani 1 1 d D U . . .
H116 H 0.424207 0.722927 0.330645 0.208 Uiso 1 1 calc R U . . .
C117 C 0.3266(8) 0.7260(7) 0.3186(7) 0.171(8) Uani 1 1 d D U . . .
H117 H 0.333211 0.767832 0.310328 0.205 Uiso 1 1 calc R U . . .
C118 C 0.2634(8) 0.6906(7) 0.3204(7) 0.159(7) Uani 1 1 d D U . . .
H118 H 0.226962 0.709690 0.316006 0.190 Uiso 1 1 calc R U . . .
C119 C 0.2531(6) 0.6278(7) 0.3286(6) 0.132(6) Uani 1 1 d D U . . .
H119 H 0.209172 0.604157 0.329204 0.159 Uiso 1 1 calc R U . . .
C120 C 0.8351(7) 0.6186(6) 0.4526(4) 0.124(5) Uani 1 1 d D U . . .
H12A H 0.837721 0.658988 0.440653 0.186 Uiso 1 1 calc R U . . .
H12B H 0.880425 0.613948 0.462731 0.186 Uiso 1 1 calc R U . . .
H12C H 0.811989 0.617891 0.473594 0.186 Uiso 1 1 calc R U . . .
P4 P 0.8538(4) 0.1357(3) 0.20154(19) 0.184(3) Uani 1 1 d D U . . .
N37 N 0.9540(6) 0.1641(7) 0.4986(4) 0.125(4) Uani 1 1 d D U . . .
N38 N 0.8807(6) 0.1446(6) 0.4252(3) 0.116(4) Uani 1 1 d D U . . .
N39 N 0.8537(6) 0.1343(7) 0.3887(3) 0.126(4) Uani 1 1 d D U . . .
N40 N 0.9029(6) 0.1559(7) 0.3711(3) 0.136(4) Uani 1 1 d D U . . .
N41 N 0.5714(7) -0.0197(7) 0.1425(6) 0.191(6) Uani 1 1 d D U . . .
N42 N 0.5262(8) 0.0087(6) 0.1253(5) 0.183(7) Uani 1 1 d D U . . .
N43 N 0.4703(7) -0.0362(7) 0.1165(5) 0.179(6) Uani 1 1 d D U . . .
N44 N 0.3651(8) -0.1350(7) 0.1013(6) 0.223(8) Uani 1 1 d D U . . .
N45 N 0.8900(9) 0.3996(6) 0.1515(4) 0.163(5) Uani 1 1 d D U . . .
N46 N 0.8972(9) 0.4487(7) 0.1761(4) 0.160(6) Uani 1 1 d D U . . .
N47 N 0.9057(8) 0.4998(6) 0.1559(4) 0.155(5) Uani 1 1 d D U . . .
N48 N 0.9254(10) 0.5914(7) 0.1091(4) 0.185(7) Uani 1 1 d D U . . .
C121 C 0.9880(8) 0.1736(9) 0.5346(4) 0.139(6) Uani 1 1 d D U . . .
H121 H 0.965079 0.159906 0.554301 0.167 Uiso 1 1 calc R U . . .
C122 C 1.0553(9) 0.2026(10) 0.5446(5) 0.153(7) Uani 1 1 d D U . . .
H122 H 1.078439 0.206709 0.570693 0.183 Uiso 1 1 calc R U . . .
C123 C 1.0886(8) 0.2249(9) 0.5179(5) 0.144(6) Uani 1 1 d D U . . .
H123 H 1.134567 0.247052 0.525019 0.173 Uiso 1 1 calc R U . . .
C124 C 1.0557(7) 0.2157(9) 0.4800(5) 0.145(6) Uani 1 1 d D U . . .
H124 H 1.078582 0.229755 0.460381 0.174 Uiso 1 1 calc R U . . .
C125 C 0.9880(7) 0.1852(9) 0.4714(4) 0.131(5) Uani 1 1 d D U . . .
C126 C 0.9470(7) 0.1720(9) 0.4319(4) 0.128(5) Uani 1 1 d D U . . .
C127 C 0.9610(7) 0.1779(9) 0.3963(4) 0.141(6) Uani 1 1 d D U . . .
H127 H 1.003577 0.194403 0.390750 0.169 Uiso 1 1 calc R U . . .
C128 C 0.8911(7) 0.1489(11) 0.3310(4) 0.150(6) Uani 1 1 d D U . . .
C129 C 0.9406(8) 0.1435(12) 0.3140(4) 0.165(7) Uani 1 1 d D U . . .
H129 H 0.982971 0.142357 0.329124 0.198 Uiso 1 1 calc R U . . .
C130 C 0.9295(8) 0.1398(13) 0.2745(4) 0.177(7) Uani 1 1 d D U . . .
H130 H 0.965622 0.139163 0.262782 0.213 Uiso 1 1 calc R U . . .
C131 C 0.8674(7) 0.1369(10) 0.2518(4) 0.178(7) Uani 1 1 d D U . . .
C132 C 0.8145(8) 0.1374(14) 0.2701(4) 0.191(8) Uani 1 1 d D U . . .
H132 H 0.770427 0.132941 0.255230 0.229 Uiso 1 1 calc R U . . .
C133 C 0.8272(8) 0.1445(13) 0.3092(4) 0.172(7) Uani 1 1 d D U . . .
H133 H 0.792068 0.146349 0.321516 0.206 Uiso 1 1 calc R U . . .
C134 C 0.7705(5) 0.0900(6) 0.1823(5) 0.190(7) Uani 1 1 d DG U . . .
C135 C 0.7547(6) 0.0250(6) 0.1864(5) 0.236(10) Uani 1 1 d DG U . . .
H135 H 0.788639 0.005354 0.197996 0.283 Uiso 1 1 calc R U . . .
C136 C 0.6891(7) -0.0112(5) 0.1735(6) 0.232(10) Uani 1 1 d DG U . . .
H136 H 0.678335 -0.055558 0.176323 0.279 Uiso 1 1 calc R U . . .
C137 C 0.6394(5) 0.0176(6) 0.1566(5) 0.196(8) Uani 1 1 d DG U . . .
C138 C 0.6552(6) 0.0825(6) 0.1525(5) 0.207(9) Uani 1 1 d DG U . . .
H138 H 0.621248 0.102204 0.140897 0.249 Uiso 1 1 calc R U . . .
C139 C 0.7207(6) 0.1187(5) 0.1654(5) 0.217(9) Uani 1 1 d DG U . . .
H139 H 0.731552 0.163117 0.162570 0.260 Uiso 1 1 calc R U . . .
C140 C 0.5453(9) -0.0812(8) 0.1467(8) 0.216(9) Uani 1 1 d D U . . .
H140 H 0.567884 -0.111453 0.157740 0.260 Uiso 1 1 calc R U . . .
C141 C 0.4784(8) -0.0900(8) 0.1313(7) 0.195(8) Uani 1 1 d D U . . .
C142 C 0.4213(8) -0.1453(7) 0.1227(8) 0.212(8) Uani 1 1 d D U . . .
C143 C 0.4250(11) -0.2040(9) 0.1352(9) 0.243(11) Uani 1 1 d D U . . .
H143 H 0.465036 -0.210527 0.150599 0.292 Uiso 1 1 calc R U . . .
C144 C 0.3679(13) -0.2527(9) 0.1243(11) 0.264(12) Uani 1 1 d D U . . .
H144 H 0.369576 -0.294691 0.130193 0.316 Uiso 1 1 calc R U . . .
C145 C 0.3079(11) -0.2420(9) 0.1050(9) 0.247(11) Uani 1 1 d D U . . .
H145 H 0.267383 -0.274626 0.100531 0.297 Uiso 1 1 calc R U . . .
C146 C 0.3090(9) -0.1821(10) 0.0924(8) 0.228(10) Uani 1 1 d D U . . .
H146 H 0.269476 -0.174361 0.077191 0.274 Uiso 1 1 calc R U . . .
C147 C 0.8634(8) 0.2152(4) 0.1879(4) 0.180(6) Uani 1 1 d DG U . . .
C148 C 0.8833(10) 0.2290(5) 0.1538(4) 0.221(9) Uani 1 1 d DG U . . .
H148 H 0.890721 0.196527 0.138644 0.265 Uiso 1 1 calc R U . . .
C149 C 0.8923(10) 0.2903(6) 0.1418(4) 0.219(9) Uani 1 1 d DG U . . .
H149 H 0.905835 0.299711 0.118520 0.263 Uiso 1 1 calc R U . . .
C150 C 0.8814(10) 0.3378(5) 0.1640(4) 0.179(7) Uani 1 1 d DG U . . .
C151 C 0.8615(10) 0.3241(5) 0.1981(4) 0.195(8) Uani 1 1 d DG U . . .
H151 H 0.854075 0.356555 0.213216 0.234 Uiso 1 1 calc R U . . .
C152 C 0.8525(9) 0.2628(6) 0.2100(4) 0.200(8) Uani 1 1 d DG U . . .
H152 H 0.838962 0.253372 0.233342 0.240 Uiso 1 1 calc R U . . .
C153 C 0.8952(12) 0.4190(7) 0.1163(4) 0.174(7) Uani 1 1 d D U . . .
H153 H 0.891186 0.393531 0.093796 0.208 Uiso 1 1 calc R U . . .
C154 C 0.9076(12) 0.4837(7) 0.1206(4) 0.166(6) Uani 1 1 d D U . . .
C155 C 0.9187(14) 0.5328(6) 0.0938(4) 0.185(7) Uani 1 1 d D U . . .
C156 C 0.9149(16) 0.5193(7) 0.0554(4) 0.237(10) Uani 1 1 d D U . . .
H156 H 0.904041 0.476683 0.045012 0.285 Uiso 1 1 calc R U . . .
C157 C 0.9274(17) 0.5694(10) 0.0329(4) 0.243(11) Uani 1 1 d D U . . .
H157 H 0.932049 0.562470 0.007543 0.292 Uiso 1 1 calc R U . . .
C158 C 0.9332(18) 0.6300(8) 0.0476(5) 0.253(11) Uani 1 1 d D U . . .
H158 H 0.937955 0.664677 0.031821 0.303 Uiso 1 1 calc R U . . .
C159 C 0.9319(15) 0.6394(6) 0.0858(5) 0.210(9) Uani 1 1 d D U . . .
H159 H 0.935680 0.680998 0.095801 0.253 Uiso 1 1 calc R U . . .
C160 C 0.9138(10) 0.1008(10) 0.1852(6) 0.214(11) Uani 1 1 d D U . . .
H16A H 0.920336 0.116935 0.160556 0.322 Uiso 1 1 calc R U . . .
H16B H 0.896712 0.054562 0.182167 0.322 Uiso 1 1 calc R U . . .
H16C H 0.956605 0.112247 0.204057 0.322 Uiso 1 1 calc R U . . .
C201 C 0.1082(11) 0.2571(14) 0.6894(9) 0.162(14) Uiso 0.5 1 d G U P . .
H201 H 0.153688 0.255621 0.693846 0.194 Uiso 0.5 1 calc R U P . .
C202 C 0.0750(14) 0.2680(13) 0.6532(8) 0.149(13) Uiso 0.5 1 d G U P . .
H202 H 0.097817 0.273952 0.632936 0.178 Uiso 0.5 1 calc R U P . .
C203 C 0.0085(14) 0.2702(12) 0.6467(6) 0.143(12) Uiso 0.5 1 d G U P . .
H203 H -0.014200 0.277611 0.622021 0.172 Uiso 0.5 1 calc R U P . .
C204 C -0.0249(11) 0.2615(13) 0.6764(8) 0.138(12) Uiso 0.5 1 d G U P . .
H204 H -0.070346 0.262938 0.672016 0.165 Uiso 0.5 1 calc R U P . .
C205 C 0.0083(15) 0.2506(13) 0.7126(7) 0.162(14) Uiso 0.5 1 d G U P . .
H205 H -0.014477 0.244606 0.732927 0.194 Uiso 0.5 1 calc R U P . .
C206 C 0.0749(15) 0.2484(14) 0.7191(7) 0.160(14) Uiso 0.5 1 d G U P . .
H206 H 0.097540 0.240947 0.743842 0.193 Uiso 0.5 1 calc R U P . .
C207 C 0.7851(13) 0.0920(13) 0.0751(8) 0.136(12) Uiso 0.5 1 d G U P . .
H207 H 0.745026 0.062991 0.077821 0.163 Uiso 0.5 1 calc R U P . .
C208 C 0.8452(17) 0.0745(12) 0.0832(8) 0.165(14) Uiso 0.5 1 d G U P . .
H208 H 0.846222 0.033573 0.091556 0.198 Uiso 0.5 1 calc R U P . .
C209 C 0.9038(13) 0.1170(16) 0.0792(9) 0.166(15) Uiso 0.5 1 d G U P . .
H209 H 0.944923 0.105077 0.084745 0.200 Uiso 0.5 1 calc R U P . .
C210 C 0.9024(14) 0.1770(14) 0.0670(9) 0.173(15) Uiso 0.5 1 d G U P . .
H210 H 0.942430 0.205999 0.064198 0.207 Uiso 0.5 1 calc R U P . .
C211 C 0.8422(18) 0.1944(11) 0.0588(9) 0.193(17) Uiso 0.5 1 d G U P . .
H211 H 0.841235 0.235417 0.050463 0.231 Uiso 0.5 1 calc R U P . .
C212 C 0.7836(14) 0.1520(15) 0.0629(8) 0.163(14) Uiso 0.5 1 d G U P . .
H212 H 0.742533 0.163914 0.057274 0.196 Uiso 0.5 1 calc R U P . .
C213 C 0.1343(16) 0.2908(15) 0.3202(8) 0.164(15) Uiso 0.5 1 d G U P . .
H213 H 0.163572 0.293710 0.344689 0.197 Uiso 0.5 1 calc R U P . .
C214 C 0.0690(18) 0.2950(14) 0.3173(8) 0.159(14) Uiso 0.5 1 d G U P . .
H214 H 0.053609 0.300824 0.339805 0.191 Uiso 0.5 1 calc R U P . .
C215 C 0.0262(13) 0.2907(15) 0.2815(11) 0.192(17) Uiso 0.5 1 d G U P . .
H215 H -0.018493 0.293631 0.279545 0.230 Uiso 0.5 1 calc R U P . .
C216 C 0.0486(19) 0.2822(16) 0.2486(8) 0.178(16) Uiso 0.5 1 d G U P . .
H216 H 0.019368 0.279323 0.224168 0.214 Uiso 0.5 1 calc R U P . .
C217 C 0.114(2) 0.2780(16) 0.2515(9) 0.23(2) Uiso 0.5 1 d G U P . .
H217 H 0.129331 0.272209 0.229051 0.273 Uiso 0.5 1 calc R U P . .
C218 C 0.1568(14) 0.2823(16) 0.2873(12) 0.205(18) Uiso 0.5 1 d G U P . .
H218 H 0.201434 0.279402 0.289311 0.246 Uiso 0.5 1 calc R U P . .
C219 C 0.230(2) 0.200(3) 0.0939(10) 0.25(2) Uiso 0.5 1 d G U P . .
H219 H 0.225970 0.209267 0.119174 0.303 Uiso 0.5 1 calc R U P . .
C220 C 0.234(2) 0.2467(18) 0.0681(15) 0.25(2) Uiso 0.5 1 d G U P . .
H220 H 0.233039 0.288336 0.075694 0.298 Uiso 0.5 1 calc R U P . .
C221 C 0.239(2) 0.2326(19) 0.0311(13) 0.24(2) Uiso 0.5 1 d G U P . .
H221 H 0.241823 0.264732 0.013456 0.288 Uiso 0.5 1 calc R U P . .
C222 C 0.2400(19) 0.172(2) 0.0200(10) 0.191(17) Uiso 0.5 1 d G U P . .
H222 H 0.243538 0.162058 -0.005303 0.229 Uiso 0.5 1 calc R U P . .
C223 C 0.236(2) 0.1247(16) 0.0458(14) 0.22(2) Uiso 0.5 1 d G U P . .
H223 H 0.236469 0.082988 0.038177 0.270 Uiso 0.5 1 calc R U P . .
C224 C 0.231(2) 0.139(2) 0.0828(13) 0.24(2) Uiso 0.5 1 d G U P . .
H224 H 0.227685 0.106591 0.100416 0.291 Uiso 0.5 1 calc R U P . .
Zn5 Zn 0.6402(3) 0.7985(2) 0.08808(14) 0.157(2) Uani 0.5 1 d . . P A 1
I2 I 0.7135(4) 0.9062(2) 0.07761(16) 0.259(3) Uani 0.5 1 d . . P A 1
I1 I 0.6713(6) 0.7030(6) 0.0601(4) 0.178(5) Uani 0.5 1 d . . P A 1
I4 I 0.6352(6) 0.7786(6) 0.1603(3) 0.238(5) Uani 0.5 1 d . . P A 1
I3 I 0.5154(4) 0.7962(4) 0.0497(2) 0.218(3) Uani 0.5 1 d . . P A 1
Zn6 Zn 0.0884(5) 0.3742(6) 0.0944(3) 0.163(4) Uani 0.25 1 d . . P B 1
I6 I 0.1806(4) 0.4040(6) 0.0573(2) 0.229(4) Uani 0.25 1 d . . P B 1
I7 I 0.0999(4) 0.2741(4) 0.1328(2) 0.190(3) Uani 0.25 1 d . . P B 1
I8 I 0.0882(4) 0.4604(4) 0.14532(19) 0.169(3) Uani 0.25 1 d . . P B 1
I5 I -0.0254(3) 0.3512(3) 0.04393(15) 0.155(2) Uani 0.25 1 d . . P B 1
Zn7 Zn 0.4110(4) 0.2059(4) 0.5370(2) 0.220(3) Uani 0.5 1 d . . P C 1
I10 I 0.3961(4) 0.0966(3) 0.49832(16) 0.239(3) Uani 0.5 1 d . . P C 1
I11 I 0.5199(4) 0.2970(4) 0.5442(3) 0.347(4) Uani 0.5 1 d . . P C 1
I9 I 0.4226(4) 0.1891(2) 0.60597(19) 0.274(4) Uani 0.5 1 d . . P C 1
I12 I 0.3125(3) 0.25735(18) 0.51108(9) 0.1543(14) Uani 0.5 1 d . . P C 1
Zn8 Zn 0.02331(17) 0.39655(18) 0.43690(11) 0.1511(12) Uani 0.75 1 d . . P D 1
I13 I 0.13953(9) 0.37977(11) 0.43621(6) 0.1300(7) Uani 0.75 1 d . . P D 1
I14 I -0.01152(10) 0.37665(12) 0.50263(8) 0.1643(9) Uani 0.75 1 d . . P D 1
I15 I -0.06618(11) 0.35002(15) 0.37650(7) 0.1807(10) Uani 0.75 1 d . . P D 1
O1W O 0.0370(9) 0.4923(8) 0.4325(5) 0.161(7) Uani 0.75 1 d . . P D 1
I16 I 0.12120(9) 0.61446(11) 0.38640(6) 0.1375(7) Uani 0.75 1 d . . P E 1
I16' I 0.0954(12) 0.5607(13) 0.4086(6) 0.105(8) Uani 0.05 1 d . U P F 2
S1A S 0.1198(5) 0.0786(5) 0.3737(4) 0.166(4) Uani 0.5 1 d D U P G 1
S2A S 0.0110(5) 0.0014(5) 0.3997(4) 0.151(4) Uani 0.5 1 d D U P G 1
F1A F 0.1344(15) 0.1441(14) 0.4370(9) 0.232(11) Uani 0.5 1 d D U P G 1
F2A F 0.2176(11) 0.1069(14) 0.4348(8) 0.219(10) Uani 0.5 1 d D U P G 1
F3A F 0.1982(14) 0.1865(11) 0.4030(11) 0.273(14) Uani 0.5 1 d D U P G 1
F4A F -0.0916(12) -0.0837(13) 0.3663(8) 0.236(12) Uani 0.5 1 d D U P G 1
F5A F 0.0021(15) -0.1135(11) 0.3756(10) 0.250(13) Uani 0.5 1 d D U P G 1
F6A F -0.0223(15) -0.0609(15) 0.3307(7) 0.248(12) Uani 0.5 1 d D U P G 1
O1A O 0.1645(12) 0.0633(14) 0.3524(7) 0.185(10) Uani 0.5 1 d D U P G 1
O2A O 0.0749(12) 0.1113(13) 0.3526(9) 0.195(10) Uani 0.5 1 d D U P G 1
O3A O -0.0273(13) 0.0428(12) 0.3836(9) 0.189(10) Uani 0.5 1 d D U P G 1
O4A O 0.0116(12) -0.0301(12) 0.4340(5) 0.177(9) Uani 0.5 1 d D U P G 1
N1A N 0.0866(8) 0.0163(10) 0.3930(8) 0.163(8) Uani 0.5 1 d D U P G 1
C1A C 0.1721(12) 0.1322(11) 0.4146(6) 0.186(9) Uani 0.5 1 d D U P G 1
C2A C -0.0293(13) -0.0688(10) 0.3657(7) 0.213(11) Uani 0.5 1 d D U P G 1
N1S N 0.1657(16) 0.8471(14) 0.1750(8) 0.138(10) Uani 0.5 1 d D U P . .
C1S C 0.1628(17) 0.8216(12) 0.2026(7) 0.099(9) Uani 0.5 1 d D U P . .
C2S C 0.1679(18) 0.7848(13) 0.2364(8) 0.118(10) Uani 0.5 1 d D U P . .
H2S1 H 0.202945 0.762318 0.237515 0.176 Uiso 0.5 1 d R U P . .
H2S2 H 0.125180 0.754113 0.236059 0.176 Uiso 0.5 1 d R U P . .
H2S3 H 0.179648 0.814736 0.258998 0.176 Uiso 0.5 1 d R U P . .
S2B S 0.6079(6) 0.3033(6) 0.4320(3) 0.079(4) Uani 0.25 1 d D U P H 2
S1B S 0.5469(10) 0.2968(9) 0.3521(5) 0.148(7) Uani 0.25 1 d D U P H 2
N1B N 0.5897(17) 0.2706(14) 0.3891(4) 0.114(12) Uiso 0.25 1 d D U P H 2
F6B F 0.5571(15) 0.3051(17) 0.4911(7) 0.108(9) Uiso 0.25 1 d D U P H 2
F4B F 0.4922(13) 0.3109(14) 0.4378(8) 0.110(9) Uiso 0.25 1 d D U P H 2
O1B O 0.516(2) 0.3442(17) 0.3610(12) 0.144(16) Uiso 0.25 1 d D U P H 2
O4B O 0.6238(16) 0.3708(8) 0.4340(9) 0.092(11) Uiso 0.25 1 d D U P H 2
C1B C 0.6055(18) 0.3271(19) 0.3219(10) 0.230(16) Uiso 0.25 1 d D U P H 2
C2B C 0.5372(11) 0.2825(13) 0.4553(7) 0.097(9) Uiso 0.25 1 d D U P H 2
F5B F 0.5135(16) 0.2204(12) 0.4536(10) 0.128(11) Uiso 0.25 1 d D U P H 2
O3B O 0.6551(14) 0.2732(16) 0.4540(8) 0.110(12) Uiso 0.25 1 d D U P H 2
O2B O 0.5045(19) 0.2407(15) 0.3297(11) 0.172(19) Uiso 0.25 1 d D U P H 2
F1B F 0.654(2) 0.375(2) 0.3402(16) 0.25(2) Uiso 0.25 1 d D U P H 2
F2B F 0.635(3) 0.282(2) 0.3142(17) 0.25(2) Uiso 0.25 1 d D U P H 2
F3B F 0.571(3) 0.342(3) 0.2898(12) 0.25(2) Uiso 0.25 1 d D U P H 2
O3W O 0.5244(9) 0.2503(7) 0.4940(5) 0.132(5) Uani 0.75 1 d . U P I 3
I12B I 0.279(2) 0.287(2) 0.5074(12) 0.302(18) Uani 0.1 1 d . U P J 3
C225 C 0.4921(10) 0.4349(13) 0.4947(7) 0.150(7) Uani 1 1 d . U . . .
H225 H 0.486570 0.390342 0.491892 0.180 Uiso 1 1 calc R U . . .
C227 C 0.5063(11) 0.5359(14) 0.4715(7) 0.158(8) Uani 1 1 d . U . . .
H227 H 0.510826 0.560941 0.450291 0.189 Uiso 1 1 calc R U . . .
C226 C 0.4984(11) 0.4701(14) 0.4662(7) 0.158(8) Uani 1 1 d . U . . .
H226 H 0.497632 0.451618 0.441913 0.189 Uiso 1 1 calc R U . . .
I1A I 0.6775(18) 0.714(3) 0.0604(15) 0.115(10) Uani 0.1 1 d . U P K 2
I8A I 0.0696(16) 0.397(3) 0.1490(12) 0.185(14) Uani 0.05 1 d . U P L 2
I5A I 0.371(2) 0.2620(17) 0.5201(13) 0.158(13) Uani 0.05 1 d . U P M 2
I4A I -0.0190(13) 0.3650(12) 0.5370(6) 0.112(8) Uani 0.05 1 d . . P N 2
I9A I 0.4086(10) 0.1902(13) 0.6143(6) 0.164(12) Uani 0.1 1 d . . P O 2
I2A I 0.7693(18) 0.8926(14) 0.1018(12) 0.153(11) Uani 0.05 1 d . U P P 2
I3A I 0.5507(16) 0.8336(13) 0.0604(9) 0.232(12) Uani 0.15 1 d . U P Q 2
I10A I 0.433(2) 0.0843(18) 0.4955(11) 0.260(15) Uani 0.1 1 d . U P R 2
I15A I -0.0482(15) 0.4085(15) 0.3927(10) 0.149(10) Uani 0.05 1 d . U P S 2
I13A I 0.122(2) 0.332(2) 0.4132(14) 0.195(15) Uani 0.05 1 d . U P T 2
I4B I 0.6544(15) 0.796(2) 0.1606(14) 0.130(9) Uani 0.1 1 d . . P U 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0016 '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'
N N 0.0061 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0168 0.0099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0987 0.0902 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1203 0.1179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3032 1.3627 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4867 1.7423 '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
N44 Zn1 N14 170.0(7) . .
N44 Zn1 N43 77.2(6) . .
N14 Zn1 N43 94.4(6) . .
N44 Zn1 N2 94.1(9) . .
N14 Zn1 N2 92.2(6) . .
N43 Zn1 N2 95.9(6) . .
N44 Zn1 N1 97.2(8) . .
N14 Zn1 N1 91.8(8) . .
N43 Zn1 N1 171.0(7) . .
N2 Zn1 N1 77.3(5) . .
N44 Zn1 N13 97.8(8) . .
N14 Zn1 N13 76.7(5) . .
N43 Zn1 N13 91.8(8) . .
N2 Zn1 N13 167.0(7) . .
N1 Zn1 N13 96.0(7) . .
N11 Zn2 N20 98.7(5) . .
N11 Zn2 N36 164.9(5) . .
N20 Zn2 N36 94.4(5) . .
N11 Zn2 N19 95.9(5) . .
N20 Zn2 N19 76.3(4) . .
N36 Zn2 N19 94.4(6) . .
N11 Zn2 N35 93.6(5) . .
N20 Zn2 N35 162.1(5) . .
N36 Zn2 N35 75.4(4) . .
N19 Zn2 N35 89.7(5) . .
N11 Zn2 N12 75.6(4) . .
N20 Zn2 N12 103.1(4) . .
N36 Zn2 N12 94.3(5) . .
N19 Zn2 N12 171.3(5) . .
N35 Zn2 N12 92.4(5) . .
N8 Zn3 N38 93.9(6) . .
N8 Zn3 N26 166.6(5) . .
N38 Zn3 N26 93.7(5) . .
N8 Zn3 N7 76.5(4) . .
N38 Zn3 N7 96.6(5) . .
N26 Zn3 N7 91.6(5) . .
N8 Zn3 N25 97.4(6) . .
N38 Zn3 N25 164.9(5) . .
N26 Zn3 N25 77.3(4) . .
N7 Zn3 N25 95.9(5) . .
N8 Zn3 N37 99.4(5) . .
N38 Zn3 N37 77.6(5) . .
N26 Zn3 N37 93.0(5) . .
N7 Zn3 N37 172.8(5) . .
N25 Zn3 N37 90.5(5) . .
N47 Zn4 N48 76.8(5) . .
N47 Zn4 N31 93.3(6) . .
N48 Zn4 N31 167.2(7) . .
N47 Zn4 N23 93.8(6) . .
N48 Zn4 N23 94.4(7) . .
N31 Zn4 N23 94.3(6) . .
N47 Zn4 N32 92.1(8) . .
N48 Zn4 N32 95.9(7) . .
N31 Zn4 N32 76.2(5) . .
N23 Zn4 N32 169.1(6) . .
N47 Zn4 N24 167.6(6) . .
N48 Zn4 N24 96.7(7) . .
N31 Zn4 N24 94.4(8) . .
N23 Zn4 N24 76.0(5) . .
N32 Zn4 N24 99.1(7) . .
C11 P1 C14 108.1(6) . .
C11 P1 C27 108.5(6) . .
C14 P1 C27 110.1(6) . .
C11 P1 C40 108.6(7) . .
C14 P1 C40 110.2(6) . .
C27 P1 C40 111.2(6) . .
C1 N1 C5 116.8(13) . .
C1 N1 Zn1 127.8(12) . .
C5 N1 Zn1 115.1(9) . .
N3 N2 C6 111.7(11) . .
N3 N2 Zn1 136.0(10) . .
C6 N2 Zn1 112.4(9) . .
N2 N3 N4 105.6(10) . .
N3 N4 C7 111.4(11) . .
N3 N4 C8 120.1(10) . .
C7 N4 C8 128.3(11) . .
N6 N5 C20 112.7(10) . .
N6 N5 C17 119.8(9) . .
C20 N5 C17 127.5(9) . .
N7 N6 N5 105.4(9) . .
N6 N7 C21 110.7(10) . .
N6 N7 Zn3 135.8(8) . .
C21 N7 Zn3 113.5(8) . .
C26 N8 C22 118.9(10) . .
C26 N8 Zn3 124.7(9) . .
C22 N8 Zn3 116.3(7) . .
N10 N9 C33 111.5(10) . .
N10 N9 C30 119.3(9) . .
C33 N9 C30 129.1(10) . .
N11 N10 N9 104.6(9) . .
C34 N11 N10 111.6(10) . .
C34 N11 Zn2 115.3(8) . .
N10 N11 Zn2 132.4(8) . .
C39 N12 C35 118.1(9) . .
C39 N12 Zn2 125.5(9) . .
C35 N12 Zn2 115.7(7) . .
N1 C1 C2 122.1(16) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C3 C2 C1 120.7(16) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C2 C3 C4 119.0(16) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C3 C4 C5 118.0(15) . .
C3 C4 H4 121.0 . .
C5 C4 H4 121.0 . .
N1 C5 C4 122.8(13) . .
N1 C5 C6 113.9(13) . .
C4 C5 C6 123.3(14) . .
N2 C6 C7 105.2(12) . .
N2 C6 C5 120.9(13) . .
C7 C6 C5 133.8(13) . .
N4 C7 C6 106.0(12) . .
N4 C7 H7 127.0 . .
C6 C7 H7 127.0 . .
C9 C8 C13 120.5(12) . .
C9 C8 N4 120.2(11) . .
C13 C8 N4 119.1(11) . .
C8 C9 C10 120.2(13) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C11 C10 C9 121.1(12) . .
C11 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
C10 C11 C12 117.6(11) . .
C10 C11 P1 123.2(10) . .
C12 C11 P1 119.2(9) . .
C13 C12 C11 120.5(12) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C8 119.8(13) . .
C12 C13 H13 120.1 . .
C8 C13 H13 120.1 . .
C15 C14 C19 120.1(8) . .
C15 C14 P1 119.5(7) . .
C19 C14 P1 120.4(7) . .
C14 C15 C16 119.3(9) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
C15 C16 C17 120.1(9) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C18 C17 C16 120.6(8) . .
C18 C17 N5 119.7(8) . .
C16 C17 N5 119.7(8) . .
C19 C18 C17 118.7(9) . .
C19 C18 H18 120.6 . .
C17 C18 H18 120.6 . .
C18 C19 C14 121.0(9) . .
C18 C19 H19 119.5 . .
C14 C19 H19 119.5 . .
N5 C20 C21 103.2(11) . .
N5 C20 H20 128.4 . .
C21 C20 H20 128.4 . .
N7 C21 C20 108.0(11) . .
N7 C21 C22 119.1(11) . .
C20 C21 C22 132.9(12) . .
N8 C22 C23 123.3(9) . .
N8 C22 C21 114.5(10) . .
C23 C22 C21 122.1(10) . .
C24 C23 C22 117.4(10) . .
C24 C23 H23 121.3 . .
C22 C23 H23 121.3 . .
C23 C24 C25 120.1(11) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C26 C25 C24 118.6(11) . .
C26 C25 H25 120.7 . .
C24 C25 H25 120.7 . .
N8 C26 C25 121.4(11) . .
N8 C26 H26 119.3 . .
C25 C26 H26 119.3 . .
C28 C27 C32 120.0 . .
C28 C27 P1 118.1(6) . .
C32 C27 P1 121.8(6) . .
C27 C28 C29 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 N9 119.6(7) . .
C29 C30 N9 120.4(7) . .
C32 C31 C30 120.0 . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C31 C32 C27 120.0 . .
C31 C32 H32 120.0 . .
C27 C32 H32 120.0 . .
N9 C33 C34 104.7(11) . .
N9 C33 H33 127.7 . .
C34 C33 H33 127.7 . .
N11 C34 C33 107.6(11) . .
N11 C34 C35 119.5(11) . .
C33 C34 C35 132.9(12) . .
N12 C35 C36 122.8(9) . .
N12 C35 C34 113.2(9) . .
C36 C35 C34 123.8(10) . .
C37 C36 C35 117.9(10) . .
C37 C36 H36 121.1 . .
C35 C36 H36 121.1 . .
C36 C37 C38 120.1(10) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C37 C38 C39 118.6(10) . .
C37 C38 H38 120.7 . .
C39 C38 H38 120.7 . .
N12 C39 C38 122.1(10) . .
N12 C39 H39 118.9 . .
C38 C39 H39 118.9 . .
P1 C40 H40A 109.5 . .
P1 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
P1 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C51 P2 C54 109.0(6) . .
C51 P2 C67 109.4(7) . .
C54 P2 C67 109.0(6) . .
C51 P2 C80 109.5(7) . .
C54 P2 C80 110.6(7) . .
C67 P2 C80 109.4(7) . .
C41 N13 C45 117.8(14) . .
C41 N13 Zn1 126.7(12) . .
C45 N13 Zn1 115.4(10) . .
N15 N14 C46 111.1(11) . .
N15 N14 Zn1 134.6(9) . .
C46 N14 Zn1 114.3(9) . .
N14 N15 N16 105.9(10) . .
N15 N16 C47 111.2(11) . .
N15 N16 C48 119.2(9) . .
C47 N16 C48 129.7(11) . .
N18 N17 C60 112.4(10) . .
N18 N17 C57 119.6(9) . .
C60 N17 C57 127.8(10) . .
N19 N18 N17 105.1(9) . .
N18 N19 C61 111.3(10) . .
N18 N19 Zn2 135.3(8) . .
C61 N19 Zn2 113.3(8) . .
C66 N20 C62 117.8(4) . .
C66 N20 Zn2 125.7(6) . .
C62 N20 Zn2 116.2(6) . .
N22 N21 C73 111.7(11) . .
N22 N21 C70 119.5(11) . .
C73 N21 C70 128.7(11) . .
N23 N22 N21 105.1(10) . .
C74 N23 N22 110.6(11) . .
C74 N23 Zn4 114.2(10) . .
N22 N23 Zn4 134.8(10) . .
C79 N24 C75 117.4(11) . .
C79 N24 Zn4 125.9(11) . .
C75 N24 Zn4 116.7(9) . .
N13 C41 C42 122.0(15) . .
N13 C41 H41 119.0 . .
C42 C41 H41 119.0 . .
C43 C42 C41 120.0(16) . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C42 C43 C44 120.1(16) . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C43 C44 C45 117.7(15) . .
C43 C44 H44 121.2 . .
C45 C44 H44 121.2 . .
N13 C45 C44 122.2(13) . .
N13 C45 C46 113.8(13) . .
C44 C45 C46 124.0(14) . .
N14 C46 C47 105.3(11) . .
N14 C46 C45 119.7(13) . .
C47 C46 C45 134.9(13) . .
N16 C47 C46 106.2(12) . .
N16 C47 H47 126.9 . .
C46 C47 H47 126.9 . .
C49 C48 C53 120.4(12) . .
C49 C48 N16 119.7(11) . .
C53 C48 N16 119.6(11) . .
C48 C49 C50 120.5(13) . .
C48 C49 H49 119.7 . .
C50 C49 H49 119.7 . .
C51 C50 C49 121.2(13) . .
C51 C50 H50 119.4 . .
C49 C50 H50 119.4 . .
C50 C51 C52 117.4(11) . .
C50 C51 P2 121.7(10) . .
C52 C51 P2 120.9(9) . .
C53 C52 C51 120.8(12) . .
C53 C52 H52 119.6 . .
C51 C52 H52 119.6 . .
C52 C53 C48 119.6(13) . .
C52 C53 H53 120.2 . .
C48 C53 H53 120.2 . .
C55 C54 C59 120.0 . .
C55 C54 P2 118.3(5) . .
C59 C54 P2 121.6(5) . .
C54 C55 C56 120.0 . .
C54 C55 H55 120.0 . .
C56 C55 H55 120.0 . .
C55 C56 C57 120.0 . .
C55 C56 H56 120.0 . .
C57 C56 H56 120.0 . .
C58 C57 C56 120.0 . .
C58 C57 N17 120.2(7) . .
C56 C57 N17 119.8(7) . .
C57 C58 C59 120.0 . .
C57 C58 H58 120.0 . .
C59 C58 H58 120.0 . .
C58 C59 C54 120.0 . .
C58 C59 H59 120.0 . .
C54 C59 H59 120.0 . .
N17 C60 C61 104.0(11) . .
N17 C60 H60 128.0 . .
C61 C60 H60 128.0 . .
N19 C61 C60 107.1(11) . .
N19 C61 C62 119.3(11) . .
C60 C61 C62 133.6(11) . .
N20 C62 C63 123.4(4) . .
N20 C62 C61 114.4(8) . .
C63 C62 C61 122.3(8) . .
C64 C63 C62 118.0(4) . .
C64 C63 H63 121.0 . .
C62 C63 H63 121.0 . .
C63 C64 C65 119.5(4) . .
C63 C64 H64 120.2 . .
C65 C64 H64 120.3 . .
C64 C65 C66 118.6(4) . .
C64 C65 H65 120.7 . .
C66 C65 H65 120.7 . .
N20 C66 C65 122.1(4) . .
N20 C66 H66 118.9 . .
C65 C66 H66 118.9 . .
C72 C67 C68 119.7(8) . .
C72 C67 P2 123.3(9) . .
C68 C67 P2 117.0(8) . .
C69 C68 C67 119.6(9) . .
C69 C68 H68 120.2 . .
C67 C68 H68 120.2 . .
C68 C69 C70 119.9(9) . .
C68 C69 H69 120.0 . .
C70 C69 H69 120.0 . .
C71 C70 C69 119.8(8) . .
C71 C70 N21 119.6(10) . .
C69 C70 N21 120.1(10) . .
C72 C71 C70 119.3(10) . .
C72 C71 H71 120.3 . .
C70 C71 H71 120.3 . .
C67 C72 C71 120.7(9) . .
C67 C72 H72 119.6 . .
C71 C72 H72 119.6 . .
N21 C73 C74 104.2(12) . .
N21 C73 H73 127.9 . .
C74 C73 H73 127.9 . .
N23 C74 C73 108.2(12) . .
N23 C74 C75 119.9(12) . .
C73 C74 C75 131.9(13) . .
N24 C75 C76 124.1(11) . .
N24 C75 C74 113.1(11) . .
C76 C75 C74 122.2(12) . .
C77 C76 C75 117.4(11) . .
C77 C76 H76 121.3 . .
C75 C76 H76 121.3 . .
C76 C77 C78 119.2(12) . .
C76 C77 H77 120.4 . .
C78 C77 H77 120.4 . .
C77 C78 C79 120.1(12) . .
C77 C78 H78 119.9 . .
C79 C78 H78 119.9 . .
N24 C79 C78 121.3(12) . .
N24 C79 H79 119.4 . .
C78 C79 H79 119.4 . .
P2 C80 H80A 109.5 . .
P2 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
P2 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C91 P3 C94 106.6(6) . .
C91 P3 C107 110.6(6) . .
C94 P3 C107 109.9(6) . .
C91 P3 C120 109.9(6) . .
C94 P3 C120 110.1(7) . .
C107 P3 C120 109.7(6) . .
C81 N25 C85 117.3(12) . .
C81 N25 Zn3 126.7(11) . .
C85 N25 Zn3 115.5(9) . .
N27 N26 C86 111.3(10) . .
N27 N26 Zn3 135.8(8) . .
C86 N26 Zn3 112.7(8) . .
N26 N27 N28 105.8(10) . .
N27 N28 C87 111.3(10) . .
N27 N28 C88 120.3(9) . .
C87 N28 C88 128.3(10) . .
N30 N29 C100 113.5(10) . .
N30 N29 C97 119.2(10) . .
C100 N29 C97 127.3(10) . .
N31 N30 N29 104.6(10) . .
N30 N31 C101 110.9(11) . .
N30 N31 Zn4 134.3(9) . .
C101 N31 Zn4 114.7(9) . .
C106 N32 C102 119.5(10) . .
C106 N32 Zn4 124.9(10) . .
C102 N32 Zn4 115.6(8) . .
N34 N33 C113 111.2(10) . .
N34 N33 C110 120.5(10) . .
C113 N33 C110 127.5(11) . .
N35 N34 N33 104.7(9) . .
C114 N35 N34 111.5(10) . .
C114 N35 Zn2 114.3(8) . .
N34 N35 Zn2 134.1(9) . .
C119 N36 C115 116.9(9) . .
C119 N36 Zn2 126.1(9) . .
C115 N36 Zn2 117.0(7) . .
N25 C81 C82 122.4(14) . .
N25 C81 H81 118.8 . .
C82 C81 H81 118.8 . .
C83 C82 C81 120.0(15) . .
C83 C82 H82 120.0 . .
C81 C82 H82 120.0 . .
C82 C83 C84 120.2(15) . .
C82 C83 H83 119.9 . .
C84 C83 H83 119.9 . .
C83 C84 C85 117.4(14) . .
C83 C84 H84 121.3 . .
C85 C84 H84 121.3 . .
N25 C85 C84 122.6(13) . .
N25 C85 C86 113.6(12) . .
C84 C85 C86 123.7(13) . .
N26 C86 C87 105.3(11) . .
N26 C86 C85 120.3(12) . .
C87 C86 C85 134.3(12) . .
N28 C87 C86 106.1(11) . .
N28 C87 H87 126.9 . .
C86 C87 H87 126.9 . .
C89 C88 C93 120.2(12) . .
C89 C88 N28 119.1(10) . .
C93 C88 N28 120.7(10) . .
C88 C89 C90 120.3(12) . .
C88 C89 H89 119.8 . .
C90 C89 H89 119.8 . .
C91 C90 C89 121.2(12) . .
C91 C90 H90 119.4 . .
C89 C90 H90 119.4 . .
C90 C91 C92 117.6(11) . .
C90 C91 P3 121.7(9) . .
C92 C91 P3 120.7(9) . .
C93 C92 C91 120.5(12) . .
C93 C92 H92 119.8 . .
C91 C92 H92 119.8 . .
C92 C93 C88 120.2(12) . .
C92 C93 H93 119.9 . .
C88 C93 H93 119.9 . .
C99 C94 C95 121.1(8) . .
C99 C94 P3 121.0(8) . .
C95 C94 P3 117.9(8) . .
C96 C95 C94 119.3(9) . .
C96 C95 H95 120.3 . .
C94 C95 H95 120.3 . .
C95 C96 C97 119.3(9) . .
C95 C96 H96 120.3 . .
C97 C96 H96 120.3 . .
C98 C97 C96 121.1(8) . .
C98 C97 N29 119.2(9) . .
C96 C97 N29 119.5(9) . .
C99 C98 C97 119.1(9) . .
C99 C98 H98 120.5 . .
C97 C98 H98 120.5 . .
C98 C99 C94 119.9(9) . .
C98 C99 H99 120.0 . .
C94 C99 H99 120.0 . .
N29 C100 C101 102.8(11) . .
N29 C100 H100 128.6 . .
C101 C100 H100 128.6 . .
N31 C101 C100 108.2(11) . .
N31 C101 C102 118.5(12) . .
C100 C101 C102 133.2(12) . .
N32 C102 C103 122.4(10) . .
N32 C102 C101 114.9(10) . .
C103 C102 C101 122.4(11) . .
C104 C103 C102 117.4(11) . .
C104 C103 H103 121.3 . .
C102 C103 H103 121.3 . .
C103 C104 C105 120.8(12) . .
C103 C104 H104 119.6 . .
C105 C104 H104 119.6 . .
C106 C105 C104 117.8(12) . .
C106 C105 H105 121.1 . .
C104 C105 H105 121.1 . .
N32 C106 C105 121.4(12) . .
N32 C106 H106 119.3 . .
C105 C106 H106 119.3 . .
C112 C107 C108 119.6(8) . .
C112 C107 P3 122.0(8) . .
C108 C107 P3 118.2(8) . .
C109 C108 C107 119.8(9) . .
C109 C108 H108 120.1 . .
C107 C108 H108 120.1 . .
C108 C109 C110 119.9(9) . .
C108 C109 H109 120.0 . .
C110 C109 H109 120.0 . .
C111 C110 C109 119.5(8) . .
C111 C110 N33 120.4(9) . .
C109 C110 N33 120.0(9) . .
C112 C111 C110 120.4(9) . .
C112 C111 H111 119.8 . .
C110 C111 H111 119.8 . .
C111 C112 C107 120.1(9) . .
C111 C112 H112 120.0 . .
C107 C112 H112 120.0 . .
N33 C113 C114 104.5(11) . .
N33 C113 H113 127.8 . .
C114 C113 H113 127.8 . .
N35 C114 C113 107.2(11) . .
N35 C114 C115 119.8(11) . .
C113 C114 C115 132.0(12) . .
N36 C115 C116 124.3(9) . .
N36 C115 C114 113.4(10) . .
C116 C115 C114 122.3(11) . .
C117 C116 C115 117.8(10) . .
C117 C116 H116 121.1 . .
C115 C116 H116 121.1 . .
C116 C117 C118 118.3(11) . .
C116 C117 H117 120.9 . .
C118 C117 H117 120.9 . .
C119 C118 C117 120.4(11) . .
C119 C118 H118 119.8 . .
C117 C118 H118 119.8 . .
N36 C119 C118 121.8(11) . .
N36 C119 H119 119.1 . .
C118 C119 H119 119.1 . .
P3 C120 H12A 109.5 . .
P3 C120 H12B 109.5 . .
H12A C120 H12B 109.5 . .
P3 C120 H12C 109.5 . .
H12A C120 H12C 109.5 . .
H12B C120 H12C 109.5 . .
C131 P4 C134 107.4(7) . .
C131 P4 C147 108.5(8) . .
C134 P4 C147 110.1(7) . .
C131 P4 C160 110.1(7) . .
C134 P4 C160 110.7(8) . .
C147 P4 C160 110.0(8) . .
C121 N37 C125 117.2(12) . .
C121 N37 Zn3 128.0(11) . .
C125 N37 Zn3 114.5(9) . .
N39 N38 C126 111.7(11) . .
N39 N38 Zn3 135.5(9) . .
C126 N38 Zn3 112.8(9) . .
N38 N39 N40 105.8(10) . .
N39 N40 C127 111.1(11) . .
N39 N40 C128 120.3(10) . .
C127 N40 C128 128.4(11) . .
N42 N41 C140 112.7(11) . .
N42 N41 C137 118.9(10) . .
C140 N41 C137 128.2(11) . .
N43 N42 N41 104.8(11) . .
N42 N43 C141 111.2(11) . .
N42 N43 Zn1 135.9(11) . .
C141 N43 Zn1 112.8(10) . .
C146 N44 C142 120.2(11) . .
C146 N44 Zn1 122.7(12) . .
C142 N44 Zn1 116.9(10) . .
N46 N45 C153 111.3(11) . .
N46 N45 C150 120.1(11) . .
C153 N45 C150 128.6(12) . .
N47 N46 N45 105.5(10) . .
C154 N47 N46 110.3(11) . .
C154 N47 Zn4 114.3(10) . .
N46 N47 Zn4 135.4(9) . .
C155 N48 C159 117.4(4) . .
C155 N48 Zn4 116.2(8) . .
C159 N48 Zn4 126.3(8) . .
N37 C121 C122 122.2(15) . .
N37 C121 H121 118.9 . .
C122 C121 H121 118.9 . .
C123 C122 C121 120.6(15) . .
C123 C122 H122 119.7 . .
C121 C122 H122 119.7 . .
C122 C123 C124 119.4(15) . .
C122 C123 H123 120.3 . .
C124 C123 H123 120.3 . .
C123 C124 C125 117.7(14) . .
C123 C124 H124 121.2 . .
C125 C124 H124 121.2 . .
N37 C125 C124 122.8(13) . .
N37 C125 C126 114.2(12) . .
C124 C125 C126 123.0(13) . .
N38 C126 C127 105.0(11) . .
N38 C126 C125 120.6(12) . .
C127 C126 C125 134.3(13) . .
N40 C127 C126 106.4(12) . .
N40 C127 H127 126.8 . .
C126 C127 H127 126.8 . .
C129 C128 C133 120.4(13) . .
C129 C128 N40 120.3(11) . .
C133 C128 N40 119.2(11) . .
C128 C129 C130 119.9(13) . .
C128 C129 H129 120.0 . .
C130 C129 H129 120.0 . .
C131 C130 C129 121.4(13) . .
C131 C130 H130 119.3 . .
C129 C130 H130 119.3 . .
C130 C131 C132 118.0(12) . .
C130 C131 P4 121.7(10) . .
C132 C131 P4 120.3(10) . .
C133 C132 C131 119.8(13) . .
C133 C132 H132 120.1 . .
C131 C132 H132 120.1 . .
C132 C133 C128 120.2(13) . .
C132 C133 H133 119.9 . .
C128 C133 H133 119.9 . .
C135 C134 C139 120.0 . .
C135 C134 P4 118.9(7) . .
C139 C134 P4 121.0(7) . .
C134 C135 C136 120.0 . .
C134 C135 H135 120.0 . .
C136 C135 H135 120.0 . .
C137 C136 C135 120.0 . .
C137 C136 H136 120.0 . .
C135 C136 H136 120.0 . .
C136 C137 C138 120.0 . .
C136 C137 N41 120.5(8) . .
C138 C137 N41 119.5(8) . .
C137 C138 C139 120.0 . .
C137 C138 H138 120.0 . .
C139 C138 H138 120.0 . .
C138 C139 C134 120.0 . .
C138 C139 H139 120.0 . .
C134 C139 H139 120.0 . .
N41 C140 C141 103.6(12) . .
N41 C140 H140 128.2 . .
C141 C140 H140 128.2 . .
N43 C141 C140 107.2(12) . .
N43 C141 C142 117.8(13) . .
C140 C141 C142 134.1(14) . .
N44 C142 C143 122.5(10) . .
N44 C142 C141 115.1(11) . .
C143 C142 C141 122.5(13) . .
C144 C143 C142 116.7(12) . .
C144 C143 H143 121.7 . .
C142 C143 H143 121.7 . .
C143 C144 C145 121.6(12) . .
C143 C144 H144 119.2 . .
C145 C144 H144 119.2 . .
C146 C145 C144 117.6(12) . .
C146 C145 H145 121.2 . .
C144 C145 H145 121.2 . .
N44 C146 C145 120.9(12) . .
N44 C146 H146 119.5 . .
C145 C146 H146 119.5 . .
C148 C147 C152 120.0 . .
C148 C147 P4 117.3(7) . .
C152 C147 P4 122.7(7) . .
C147 C148 C149 120.0 . .
C147 C148 H148 120.0 . .
C149 C148 H148 120.0 . .
C148 C149 C150 120.0 . .
C148 C149 H149 120.0 . .
C150 C149 H149 120.0 . .
C149 C150 C151 120.0 . .
C149 C150 N45 119.6(9) . .
C151 C150 N45 120.4(9) . .
C152 C151 C150 120.0 . .
C152 C151 H151 120.0 . .
C150 C151 H151 120.0 . .
C151 C152 C147 120.0 . .
C151 C152 H152 120.0 . .
C147 C152 H152 120.0 . .
N45 C153 C154 104.4(12) . .
N45 C153 H153 127.8 . .
C154 C153 H153 127.8 . .
N47 C154 C153 108.4(12) . .
N47 C154 C155 119.5(12) . .
C153 C154 C155 132.1(13) . .
N48 C155 C156 123.5(4) . .
N48 C155 C154 113.3(10) . .
C156 C155 C154 122.8(10) . .
C157 C156 C155 117.9(4) . .
C157 C156 H156 121.1 . .
C155 C156 H156 121.1 . .
C156 C157 C158 119.3(4) . .
C156 C157 H157 120.4 . .
C158 C157 H157 120.4 . .
C157 C158 C159 119.0(4) . .
C157 C158 H158 120.5 . .
C159 C158 H158 120.5 . .
N48 C159 C158 122.2(4) . .
N48 C159 H159 118.9 . .
C158 C159 H159 118.9 . .
P4 C160 H16A 109.5 . .
P4 C160 H16B 109.5 . .
H16A C160 H16B 109.5 . .
P4 C160 H16C 109.5 . .
H16A C160 H16C 109.5 . .
H16B C160 H16C 109.5 . .
C202 C201 C206 120.0 . .
C202 C201 H201 120.0 . .
C206 C201 H201 120.0 . .
C201 C202 C203 120.0 . .
C201 C202 H202 120.0 . .
C203 C202 H202 120.0 . .
C204 C203 C202 120.0 . .
C204 C203 H203 120.0 . .
C202 C203 H203 120.0 . .
C203 C204 C205 120.0 . .
C203 C204 H204 120.0 . .
C205 C204 H204 120.0 . .
C206 C205 C204 120.0 . .
C206 C205 H205 120.0 . .
C204 C205 H205 120.0 . .
C205 C206 C201 120.0 . .
C205 C206 H206 120.0 . .
C201 C206 H206 120.0 . .
C208 C207 C212 120.0 . .
C208 C207 H207 120.0 . .
C212 C207 H207 120.0 . .
C207 C208 C209 120.0 . .
C207 C208 H208 120.0 . .
C209 C208 H208 120.0 . .
C210 C209 C208 120.0 . .
C210 C209 H209 120.0 . .
C208 C209 H209 120.0 . .
C209 C210 C211 120.0 . .
C209 C210 H210 120.0 . .
C211 C210 H210 120.0 . .
C212 C211 C210 120.0 . .
C212 C211 H211 120.0 . .
C210 C211 H211 120.0 . .
C211 C212 C207 120.0 . .
C211 C212 H212 120.0 . .
C207 C212 H212 120.0 . .
C214 C213 C218 120.0 . .
C214 C213 H213 120.0 . .
C218 C213 H213 120.0 . .
C215 C214 C213 120.0 . .
C215 C214 H214 120.0 . .
C213 C214 H214 120.0 . .
C214 C215 C216 120.0 . .
C214 C215 H215 120.0 . .
C216 C215 H215 120.0 . .
C215 C216 C217 120.0 . .
C215 C216 H216 120.0 . .
C217 C216 H216 120.0 . .
C218 C217 C216 120.0 . .
C218 C217 H217 120.0 . .
C216 C217 H217 120.0 . .
C217 C218 C213 120.0 . .
C217 C218 H218 120.0 . .
C213 C218 H218 120.0 . .
C220 C219 C224 120.0 . .
C220 C219 H219 120.0 . .
C224 C219 H219 120.0 . .
C219 C220 C221 120.0 . .
C219 C220 H220 120.0 . .
C221 C220 H220 120.0 . .
C220 C221 C222 120.0 . .
C220 C221 H221 120.0 . .
C222 C221 H221 120.0 . .
C223 C222 C221 120.0 . .
C223 C222 H222 120.0 . .
C221 C222 H222 120.0 . .
C224 C223 C222 120.0 . .
C224 C223 H223 120.0 . .
C222 C223 H223 120.0 . .
C223 C224 C219 120.0 . .
C223 C224 H224 120.0 . .
C219 C224 H224 120.0 . .
I2 Zn5 I1 113.8(4) . .
I2 Zn5 I4 115.2(3) . .
I1 Zn5 I4 107.5(4) . .
I2 Zn5 I3 105.7(3) . .
I1 Zn5 I3 106.9(4) . .
I4 Zn5 I3 107.2(4) . .
I6 Zn6 I8 115.6(6) . .
I6 Zn6 I5 106.6(5) . .
I8 Zn6 I5 108.1(5) . .
I6 Zn6 I7 110.2(5) . .
I8 Zn6 I7 105.1(5) . .
I5 Zn6 I7 111.3(5) . .
I9 Zn7 I11 96.6(4) . .
I9 Zn7 I12 111.5(4) . .
I11 Zn7 I12 105.6(3) . .
I9 Zn7 I10 109.6(3) . .
I11 Zn7 I10 120.8(4) . .
I12 Zn7 I10 111.7(3) . .
O1W Zn8 I15 102.6(4) . .
O1W Zn8 I13 103.2(6) . .
I15 Zn8 I13 113.83(15) . .
O1W Zn8 I14 104.2(6) . .
I15 Zn8 I14 116.71(16) . .
I13 Zn8 I14 113.99(14) . .
O2A S1A O1A 113.2(17) . .
O2A S1A N1A 116.3(14) . .
O1A S1A N1A 109.0(14) . .
O2A S1A C1A 107.3(15) . .
O1A S1A C1A 106.4(14) . .
N1A S1A C1A 103.7(13) . .
O3A S2A O4A 130.2(18) . .
O3A S2A N1A 115.9(14) . .
O4A S2A N1A 106.6(13) . .
O3A S2A C2A 99.3(15) . .
O4A S2A C2A 97.7(14) . .
N1A S2A C2A 100.0(13) . .
S1A N1A S2A 122.9(13) . .
F3A C1A F1A 105(2) . .
F3A C1A F2A 112(2) . .
F1A C1A F2A 108(2) . .
F3A C1A S1A 110.0(19) . .
F1A C1A S1A 109.4(19) . .
F2A C1A S1A 111.4(17) . .
F4A C2A F6A 110(2) . .
F4A C2A F5A 115(2) . .
F6A C2A F5A 102(2) . .
F4A C2A S2A 106.7(17) . .
F6A C2A S2A 114.9(19) . .
F5A C2A S2A 108.4(16) . .
N1S C1S C2S 171(4) . .
C1S C2S H2S1 110.1 . .
C1S C2S H2S2 110.8 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 107.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
O4B S2B O3B 118.5(19) . .
O4B S2B N1B 114.0(16) . .
O3B S2B N1B 105.8(16) . .
O4B S2B C2B 103.0(15) . .
O3B S2B C2B 102.8(16) . .
N1B S2B C2B 112.3(15) . .
O1B S1B O2B 117(2) . .
O1B S1B N1B 115.1(18) . .
O2B S1B N1B 104.9(19) . .
O1B S1B C1B 110.7(19) . .
O2B S1B C1B 101.7(19) . .
N1B S1B C1B 106.0(16) . .
S2B N1B S1B 123.7(16) . .
F3B C1B F1B 113(3) . .
F3B C1B F2B 109(3) . .
F1B C1B F2B 105(3) . .
F3B C1B S1B 108(2) . .
F1B C1B S1B 110(2) . .
F2B C1B S1B 110(2) . .
F6B C2B F4B 108(2) . .
F6B C2B F5B 110(2) . .
F4B C2B F5B 112(2) . .
F6B C2B S2B 109.2(18) . .
F4B C2B S2B 107.0(18) . .
F5B C2B S2B 110.5(19) . .
C226 C225 C227 117(3) . 2_666
C226 C225 H225 121.4 . .
C227 C225 H225 121.4 2_666 .
C225 C227 C226 123(2) 2_666 .
C225 C227 H227 118.4 2_666 .
C226 C227 H227 118.4 . .
C225 C226 C227 120(3) . .
C225 C226 H226 120.2 . .
C227 C226 H226 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N44 2.070(16) .
Zn1 N14 2.141(13) .
Zn1 N43 2.162(14) .
Zn1 N2 2.165(13) .
Zn1 N1 2.187(16) .
Zn1 N13 2.202(15) .
Zn2 N11 2.126(11) .
Zn2 N20 2.143(9) .
Zn2 N36 2.169(11) .
Zn2 N19 2.173(11) .
Zn2 N35 2.173(11) .
Zn2 N12 2.192(11) .
Zn3 N8 2.132(11) .
Zn3 N38 2.149(12) .
Zn3 N26 2.157(11) .
Zn3 N7 2.157(11) .
Zn3 N25 2.171(13) .
Zn3 N37 2.192(12) .
Zn4 N47 2.116(13) .
Zn4 N48 2.136(12) .
Zn4 N31 2.142(13) .
Zn4 N23 2.148(13) .
Zn4 N32 2.159(13) .
Zn4 N24 2.160(15) .
P1 C11 1.764(11) .
P1 C14 1.778(8) .
P1 C27 1.779(7) .
P1 C40 1.822(11) .
N1 C1 1.330(14) .
N1 C5 1.356(14) .
N2 N3 1.304(11) .
N2 C6 1.351(13) .
N3 N4 1.324(11) .
N4 C7 1.334(13) .
N4 C8 1.405(13) .
N5 N6 1.316(11) .
N5 C20 1.342(12) .
N5 C17 1.442(11) .
N6 N7 1.306(11) .
N7 C21 1.328(12) .
N8 C26 1.336(9) .
N8 C22 1.342(9) .
N9 N10 1.342(11) .
N9 C33 1.357(12) .
N9 C30 1.401(10) .
N10 N11 1.330(11) .
N11 C34 1.327(12) .
N12 C39 1.341(9) .
N12 C35 1.345(9) .
C1 C2 1.371(17) .
C1 H1 0.9500 .
C2 C3 1.335(17) .
C2 H2 0.9500 .
C3 C4 1.373(16) .
C3 H3 0.9500 .
C4 C5 1.384(16) .
C4 H4 0.9500 .
C5 C6 1.474(15) .
C6 C7 1.371(14) .
C7 H7 0.9500 .
C8 C9 1.347(14) .
C8 C13 1.390(13) .
C9 C10 1.388(14) .
C9 H9 0.9500 .
C10 C11 1.378(13) .
C10 H10 0.9500 .
C11 C12 1.418(14) .
C12 C13 1.366(14) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.386(8) .
C14 C19 1.389(8) .
C15 C16 1.390(8) .
C15 H15 0.9500 .
C16 C17 1.394(8) .
C16 H16 0.9500 .
C17 C18 1.388(8) .
C18 C19 1.383(8) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.367(14) .
C20 H20 0.9500 .
C21 C22 1.453(13) .
C22 C23 1.377(9) .
C23 C24 1.377(10) .
C23 H23 0.9500 .
C24 C25 1.388(10) .
C24 H24 0.9500 .
C25 C26 1.384(10) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.3900 .
C27 C32 1.3900 .
C28 C29 1.3900 .
C28 H28 0.9500 .
C29 C30 1.3900 .
C29 H29 0.9500 .
C30 C31 1.3900 .
C31 C32 1.3900 .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.367(14) .
C33 H33 0.9500 .
C34 C35 1.462(13) .
C35 C36 1.384(9) .
C36 C37 1.368(9) .
C36 H36 0.9500 .
C37 C38 1.380(10) .
C37 H37 0.9500 .
C38 C39 1.381(9) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
P2 C51 1.758(12) .
P2 C54 1.781(7) .
P2 C67 1.789(8) .
P2 C80 1.825(11) .
N13 C41 1.326(14) .
N13 C45 1.355(14) .
N14 N15 1.307(11) .
N14 C46 1.355(13) .
N15 N16 1.326(11) .
N16 C47 1.333(13) .
N16 C48 1.404(13) .
N17 N18 1.320(11) .
N17 C60 1.345(12) .
N17 C57 1.443(10) .
N18 N19 1.316(11) .
N19 C61 1.329(12) .
N20 C66 1.345(4) .
N20 C62 1.346(4) .
N21 N22 1.338(11) .
N21 C73 1.349(13) .
N21 C70 1.404(11) .
N22 N23 1.327(11) .
N23 C74 1.326(13) .
N24 C79 1.345(9) .
N24 C75 1.346(9) .
C41 C42 1.372(17) .
C41 H41 0.9500 .
C42 C43 1.337(17) .
C42 H42 0.9500 .
C43 C44 1.371(16) .
C43 H43 0.9500 .
C44 C45 1.385(16) .
C44 H44 0.9500 .
C45 C46 1.478(15) .
C46 C47 1.369(14) .
C47 H47 0.9500 .
C48 C49 1.345(14) .
C48 C53 1.392(13) .
C49 C50 1.386(14) .
C49 H49 0.9500 .
C50 C51 1.380(13) .
C50 H50 0.9500 .
C51 C52 1.418(14) .
C52 C53 1.371(14) .
C52 H52 0.9500 .
C53 H53 0.9500 .
C54 C55 1.3900 .
C54 C59 1.3900 .
C55 C56 1.3900 .
C55 H55 0.9500 .
C56 C57 1.3900 .
C56 H56 0.9500 .
C57 C58 1.3900 .
C58 C59 1.3900 .
C58 H58 0.9500 .
C59 H59 0.9500 .
C60 C61 1.374(14) .
C60 H60 0.9500 .
C61 C62 1.459(13) .
C62 C63 1.382(4) .
C63 C64 1.376(4) .
C63 H63 0.9500 .
C64 C65 1.384(4) .
C64 H64 0.9500 .
C65 C66 1.391(4) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C72 1.381(8) .
C67 C68 1.396(8) .
C68 C69 1.386(8) .
C68 H68 0.9500 .
C69 C70 1.392(8) .
C69 H69 0.9500 .
C70 C71 1.387(8) .
C71 C72 1.387(8) .
C71 H71 0.9500 .
C72 H72 0.9500 .
C73 C74 1.370(14) .
C73 H73 0.9500 .
C74 C75 1.462(14) .
C75 C76 1.384(10) .
C76 C77 1.370(10) .
C76 H76 0.9500 .
C77 C78 1.380(10) .
C77 H77 0.9500 .
C78 C79 1.382(10) .
C78 H78 0.9500 .
C79 H79 0.9500 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
P3 C91 1.762(11) .
P3 C94 1.777(8) .
P3 C107 1.781(8) .
P3 C120 1.824(11) .
N25 C81 1.326(14) .
N25 C85 1.357(14) .
N26 N27 1.306(11) .
N26 C86 1.354(13) .
N27 N28 1.325(11) .
N28 C87 1.332(12) .
N28 C88 1.407(13) .
N29 N30 1.318(11) .
N29 C100 1.345(12) .
N29 C97 1.445(11) .
N30 N31 1.313(11) .
N31 C101 1.329(13) .
N32 C106 1.341(10) .
N32 C102 1.342(9) .
N33 N34 1.335(11) .
N33 C113 1.355(13) .
N33 C110 1.407(11) .
N34 N35 1.329(11) .
N35 C114 1.325(13) .
N36 C119 1.344(9) .
N36 C115 1.348(9) .
C81 C82 1.370(16) .
C81 H81 0.9500 .
C82 C83 1.335(17) .
C82 H82 0.9500 .
C83 C84 1.374(16) .
C83 H83 0.9500 .
C84 C85 1.382(15) .
C84 H84 0.9500 .
C85 C86 1.474(15) .
C86 C87 1.369(14) .
C87 H87 0.9500 .
C88 C89 1.348(13) .
C88 C93 1.389(13) .
C89 C90 1.388(14) .
C89 H89 0.9500 .
C90 C91 1.380(13) .
C90 H90 0.9500 .
C91 C92 1.415(13) .
C92 C93 1.366(14) .
C92 H92 0.9500 .
C93 H93 0.9500 .
C94 C99 1.384(8) .
C94 C95 1.389(8) .
C95 C96 1.388(8) .
C95 H95 0.9500 .
C96 C97 1.393(8) .
C96 H96 0.9500 .
C97 C98 1.392(8) .
C98 C99 1.383(8) .
C98 H98 0.9500 .
C99 H99 0.9500 .
C100 C101 1.368(14) .
C100 H100 0.9500 .
C101 C102 1.455(13) .
C102 C103 1.379(10) .
C103 C104 1.377(10) .
C103 H103 0.9500 .
C104 C105 1.387(10) .
C104 H104 0.9500 .
C105 C106 1.386(10) .
C105 H105 0.9500 .
C106 H106 0.9500 .
C107 C112 1.381(8) .
C107 C108 1.390(8) .
C108 C109 1.387(8) .
C108 H108 0.9500 .
C109 C110 1.390(8) .
C109 H109 0.9500 .
C110 C111 1.381(8) .
C111 C112 1.380(8) .
C111 H111 0.9500 .
C112 H112 0.9500 .
C113 C114 1.369(14) .
C113 H113 0.9500 .
C114 C115 1.459(13) .
C115 C116 1.386(9) .
C116 C117 1.376(10) .
C116 H116 0.9500 .
C117 C118 1.385(10) .
C117 H117 0.9500 .
C118 C119 1.377(10) .
C118 H118 0.9500 .
C119 H119 0.9500 .
C120 H12A 0.9800 .
C120 H12B 0.9800 .
C120 H12C 0.9800 .
P4 C131 1.761(12) .
P4 C134 1.781(8) .
P4 C147 1.784(8) .
P4 C160 1.821(11) .
N37 C121 1.321(14) .
N37 C125 1.355(14) .
N38 N39 1.304(11) .
N38 C126 1.349(13) .
N39 N40 1.322(11) .
N40 C127 1.331(13) .
N40 C128 1.406(13) .
N41 N42 1.315(11) .
N41 C140 1.344(13) .
N41 C137 1.444(11) .
N42 N43 1.309(12) .
N43 C141 1.327(13) .
N44 C146 1.337(10) .
N44 C142 1.342(10) .
N45 N46 1.338(11) .
N45 C153 1.353(13) .
N45 C150 1.407(11) .
N46 N47 1.334(11) .
N47 C154 1.323(13) .
N48 C155 1.345(4) .
N48 C159 1.346(4) .
C121 C122 1.374(16) .
C121 H121 0.9500 .
C122 C123 1.337(17) .
C122 H122 0.9500 .
C123 C124 1.372(16) .
C123 H123 0.9500 .
C124 C125 1.388(15) .
C124 H124 0.9500 .
C125 C126 1.478(15) .
C126 C127 1.370(14) .
C127 H127 0.9500 .
C128 C129 1.347(14) .
C128 C133 1.390(14) .
C129 C130 1.384(15) .
C129 H129 0.9500 .
C130 C131 1.375(13) .
C130 H130 0.9500 .
C131 C132 1.417(14) .
C132 C133 1.372(14) .
C132 H132 0.9500 .
C133 H133 0.9500 .
C134 C135 1.3900 .
C134 C139 1.3900 .
C135 C136 1.3900 .
C135 H135 0.9500 .
C136 C137 1.3900 .
C136 H136 0.9500 .
C137 C138 1.3900 .
C138 C139 1.3900 .
C138 H138 0.9500 .
C139 H139 0.9500 .
C140 C141 1.369(15) .
C140 H140 0.9500 .
C141 C142 1.454(14) .
C142 C143 1.378(10) .
C143 C144 1.377(10) .
C143 H143 0.9500 .
C144 C145 1.385(10) .
C144 H144 0.9500 .
C145 C146 1.384(10) .
C145 H145 0.9500 .
C146 H146 0.9500 .
C147 C148 1.3900 .
C147 C152 1.3900 .
C148 C149 1.3900 .
C148 H148 0.9500 .
C149 C150 1.3900 .
C149 H149 0.9500 .
C150 C151 1.3900 .
C151 C152 1.3900 .
C151 H151 0.9500 .
C152 H152 0.9500 .
C153 C154 1.370(14) .
C153 H153 0.9500 .
C154 C155 1.458(13) .
C155 C156 1.383(4) .
C156 C157 1.375(4) .
C156 H156 0.9500 .
C157 C158 1.382(4) .
C157 H157 0.9500 .
C158 C159 1.388(4) .
C158 H158 0.9500 .
C159 H159 0.9500 .
C160 H16A 0.9800 .
C160 H16B 0.9800 .
C160 H16C 0.9800 .
C201 C202 1.3900 .
C201 C206 1.3900 .
C201 H201 0.9500 .
C202 C203 1.3900 .
C202 H202 0.9500 .
C203 C204 1.3900 .
C203 H203 0.9500 .
C204 C205 1.3900 .
C204 H204 0.9500 .
C205 C206 1.3900 .
C205 H205 0.9500 .
C206 H206 0.9500 .
C207 C208 1.3900 .
C207 C212 1.3900 .
C207 H207 0.9500 .
C208 C209 1.3900 .
C208 H208 0.9500 .
C209 C210 1.3900 .
C209 H209 0.9500 .
C210 C211 1.3900 .
C210 H210 0.9500 .
C211 C212 1.3900 .
C211 H211 0.9500 .
C212 H212 0.9500 .
C213 C214 1.3900 .
C213 C218 1.3900 .
C213 H213 0.9500 .
C214 C215 1.3900 .
C214 H214 0.9500 .
C215 C216 1.3900 .
C215 H215 0.9500 .
C216 C217 1.3900 .
C216 H216 0.9500 .
C217 C218 1.3900 .
C217 H217 0.9500 .
C218 H218 0.9500 .
C219 C220 1.3900 .
C219 C224 1.3900 .
C219 H219 0.9500 .
C220 C221 1.3900 .
C220 H220 0.9500 .
C221 C222 1.3900 .
C221 H221 0.9500 .
C222 C223 1.3900 .
C222 H222 0.9500 .
C223 C224 1.3900 .
C223 H223 0.9500 .
C224 H224 0.9500 .
Zn5 I2 2.557(8) .
Zn5 I1 2.586(13) .
Zn5 I4 2.651(13) .
Zn5 I3 2.691(10) .
Zn6 I6 2.554(15) .
Zn6 I8 2.602(14) .
Zn6 I5 2.614(12) .
Zn6 I7 2.631(15) .
Zn7 I9 2.472(11) .
Zn7 I11 2.608(10) .
Zn7 I12 2.612(9) .
Zn7 I10 2.656(11) .
Zn8 O1W 2.049(18) .
Zn8 I15 2.555(4) .
Zn8 I13 2.580(4) .
Zn8 I14 2.628(5) .
S1A O2A 1.421(12) .
S1A O1A 1.431(12) .
S1A N1A 1.609(12) .
S1A C1A 1.832(10) .
S2A O3A 1.406(12) .
S2A O4A 1.418(12) .
S2A N1A 1.623(12) .
S2A C2A 1.848(10) .
F1A C1A 1.312(18) .
F2A C1A 1.316(18) .
F3A C1A 1.292(18) .
F4A C2A 1.283(18) .
F5A C2A 1.322(18) .
F6A C2A 1.306(18) .
N1S C1S 1.147(16) .
C1S C2S 1.465(16) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
S2B O4B 1.424(12) .
S2B O3B 1.432(12) .
S2B N1B 1.615(12) .
S2B C2B 1.831(10) .
S1B O1B 1.423(13) .
S1B O2B 1.439(13) .
S1B N1B 1.632(13) .
S1B C1B 1.828(10) .
F6B C2B 1.313(18) .
F4B C2B 1.314(18) .
C1B F3B 1.312(19) .
C1B F1B 1.315(19) .
C1B F2B 1.337(19) .
C2B F5B 1.319(18) .
C225 C226 1.30(3) .
C225 C227 1.35(3) 2_666
C225 H225 0.9500 .
C227 C226 1.41(3) .
C227 H227 0.9500 .
C226 H226 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C6 N2 N3 N4 3(3) .
Zn1 N2 N3 N4 -177.5(16) .
N2 N3 N4 C7 -3(2) .
N2 N3 N4 C8 -179.7(18) .
C20 N5 N6 N7 -2(2) .
C17 N5 N6 N7 -179.5(14) .
N5 N6 N7 C21 0.5(19) .
N5 N6 N7 Zn3 -177.3(12) .
C33 N9 N10 N11 -0.7(17) .
C30 N9 N10 N11 179.0(12) .
N9 N10 N11 C34 1.9(16) .
N9 N10 N11 Zn2 171.5(10) .
C5 N1 C1 C2 -4(5) .
Zn1 N1 C1 C2 -177(3) .
N1 C1 C2 C3 9(6) .
C1 C2 C3 C4 -9(7) .
C2 C3 C4 C5 3(6) .
C1 N1 C5 C4 -1(5) .
Zn1 N1 C5 C4 173(3) .
C1 N1 C5 C6 178(3) .
Zn1 N1 C5 C6 -7(3) .
C3 C4 C5 N1 2(5) .
C3 C4 C5 C6 -178(3) .
N3 N2 C6 C7 -2(3) .
Zn1 N2 C6 C7 178.4(15) .
N3 N2 C6 C5 -179(2) .
Zn1 N2 C6 C5 1(3) .
N1 C5 C6 N2 5(4) .
C4 C5 C6 N2 -176(3) .
N1 C5 C6 C7 -172(3) .
C4 C5 C6 C7 7(5) .
N3 N4 C7 C6 2(3) .
C8 N4 C7 C6 178(2) .
N2 C6 C7 N4 0(3) .
C5 C6 C7 N4 177(3) .
N3 N4 C8 C9 1(3) .
C7 N4 C8 C9 -175(2) .
N3 N4 C8 C13 -174(2) .
C7 N4 C8 C13 9(3) .
C13 C8 C9 C10 3(4) .
N4 C8 C9 C10 -172(2) .
C8 C9 C10 C11 -4(4) .
C9 C10 C11 C12 2(3) .
C9 C10 C11 P1 -177.1(17) .
C14 P1 C11 C10 -13.3(18) .
C27 P1 C11 C10 106.1(16) .
C40 P1 C11 C10 -132.9(16) .
C14 P1 C11 C12 168.0(15) .
C27 P1 C11 C12 -72.6(17) .
C40 P1 C11 C12 48.4(18) .
C10 C11 C12 C13 3(3) .
P1 C11 C12 C13 -178.7(19) .
C11 C12 C13 C8 -4(4) .
C9 C8 C13 C12 1(4) .
N4 C8 C13 C12 177(2) .
C11 P1 C14 C15 96.1(16) .
C27 P1 C14 C15 -22.3(17) .
C40 P1 C14 C15 -145.4(15) .
C11 P1 C14 C19 -84.8(17) .
C27 P1 C14 C19 156.8(15) .
C40 P1 C14 C19 33.7(17) .
C19 C14 C15 C16 4(3) .
P1 C14 C15 C16 -176.6(17) .
C14 C15 C16 C17 -1(3) .
C15 C16 C17 C18 -3(3) .
C15 C16 C17 N5 179.8(19) .
N6 N5 C17 C18 -165.4(17) .
C20 N5 C17 C18 17(3) .
N6 N5 C17 C16 12(3) .
C20 N5 C17 C16 -166(2) .
C16 C17 C18 C19 5(3) .
N5 C17 C18 C19 -178.4(18) .
C17 C18 C19 C14 -1(3) .
C15 C14 C19 C18 -3(3) .
P1 C14 C19 C18 177.9(17) .
N6 N5 C20 C21 2(2) .
C17 N5 C20 C21 179.6(16) .
N6 N7 C21 C20 1(2) .
Zn3 N7 C21 C20 178.9(13) .
N6 N7 C21 C22 179.0(18) .
Zn3 N7 C21 C22 -3(2) .
N5 C20 C21 N7 -1(2) .
N5 C20 C21 C22 -180(2) .
C26 N8 C22 C23 2(4) .
Zn3 N8 C22 C23 -177(2) .
C26 N8 C22 C21 177(2) .
Zn3 N8 C22 C21 -2(3) .
N7 C21 C22 N8 3(3) .
C20 C21 C22 N8 -179(2) .
N7 C21 C22 C23 179(2) .
C20 C21 C22 C23 -4(4) .
N8 C22 C23 C24 -1(4) .
C21 C22 C23 C24 -176(3) .
C22 C23 C24 C25 -2(5) .
C23 C24 C25 C26 5(5) .
C22 N8 C26 C25 1(4) .
Zn3 N8 C26 C25 -180(2) .
C24 C25 C26 N8 -5(4) .
C11 P1 C27 C28 173.6(8) .
C14 P1 C27 C28 -68.3(9) .
C40 P1 C27 C28 54.2(10) .
C11 P1 C27 C32 -3.9(9) .
C14 P1 C27 C32 114.2(9) .
C40 P1 C27 C32 -123.3(9) .
C32 C27 C28 C29 0.0 .
P1 C27 C28 C29 -177.5(9) .
C27 C28 C29 C30 0.0 .
C28 C29 C30 C31 0.0 .
C28 C29 C30 N9 177.7(12) .
N10 N9 C30 C31 3.3(17) .
C33 N9 C30 C31 -177.0(14) .
N10 N9 C30 C29 -174.4(11) .
C33 N9 C30 C29 5(2) .
C29 C30 C31 C32 0.0 .
N9 C30 C31 C32 -177.7(12) .
C30 C31 C32 C27 0.0 .
C28 C27 C32 C31 0.0 .
P1 C27 C32 C31 177.4(9) .
N10 N9 C33 C34 -0.7(18) .
C30 N9 C33 C34 179.6(14) .
N10 N11 C34 C33 -2.4(18) .
Zn2 N11 C34 C33 -173.9(11) .
N10 N11 C34 C35 176.1(13) .
Zn2 N11 C34 C35 4.6(18) .
N9 C33 C34 N11 1.8(18) .
N9 C33 C34 C35 -176.4(16) .
C39 N12 C35 C36 -4(3) .
Zn2 N12 C35 C36 167.4(13) .
C39 N12 C35 C34 -179.1(14) .
Zn2 N12 C35 C34 -7.9(18) .
N11 C34 C35 N12 2(2) .
C33 C34 C35 N12 -179.6(17) .
N11 C34 C35 C36 -172.9(16) .
C33 C34 C35 C36 5(3) .
N12 C35 C36 C37 5(3) .
C34 C35 C36 C37 179.8(16) .
C35 C36 C37 C38 -5(3) .
C36 C37 C38 C39 5(3) .
C35 N12 C39 C38 3(3) .
Zn2 N12 C39 C38 -167.1(13) .
C37 C38 C39 N12 -4(3) .
C46 N14 N15 N16 4(2) .
Zn1 N14 N15 N16 -178.4(15) .
N14 N15 N16 C47 0(2) .
N14 N15 N16 C48 -179.6(17) .
C60 N17 N18 N19 2(2) .
C57 N17 N18 N19 175.8(14) .
N17 N18 N19 C61 0(2) .
N17 N18 N19 Zn2 -178.2(13) .
C73 N21 N22 N23 -3(2) .
C70 N21 N22 N23 173.9(15) .
N21 N22 N23 C74 4(2) .
N21 N22 N23 Zn4 176.6(13) .
C45 N13 C41 C42 2(4) .
Zn1 N13 C41 C42 -180(2) .
N13 C41 C42 C43 -6(5) .
C41 C42 C43 C44 6(6) .
C42 C43 C44 C45 -3(5) .
C41 N13 C45 C44 1(4) .
Zn1 N13 C45 C44 -177.4(19) .
C41 N13 C45 C46 -179(2) .
Zn1 N13 C45 C46 3(3) .
C43 C44 C45 N13 -1(4) .
C43 C44 C45 C46 179(3) .
N15 N14 C46 C47 -6(3) .
Zn1 N14 C46 C47 175.8(16) .
N15 N14 C46 C45 177(2) .
Zn1 N14 C46 C45 -1(3) .
N13 C45 C46 N14 -1(4) .
C44 C45 C46 N14 179(2) .
N13 C45 C46 C47 -177(3) .
C44 C45 C46 C47 3(5) .
N15 N16 C47 C46 -3(3) .
C48 N16 C47 C46 176(2) .
N14 C46 C47 N16 6(3) .
C45 C46 C47 N16 -178(3) .
N15 N16 C48 C49 -170(2) .
C47 N16 C48 C49 11(4) .
N15 N16 C48 C53 4(3) .
C47 N16 C48 C53 -175(2) .
C53 C48 C49 C50 2(4) .
N16 C48 C49 C50 176(2) .
C48 C49 C50 C51 -1(4) .
C49 C50 C51 C52 0(3) .
C49 C50 C51 P2 179.7(19) .
C54 P2 C51 C50 154.6(16) .
C67 P2 C51 C50 -86.3(18) .
C80 P2 C51 C50 33.6(19) .
C54 P2 C51 C52 -25.6(19) .
C67 P2 C51 C52 93.5(18) .
C80 P2 C51 C52 -146.7(17) .
C50 C51 C52 C53 0(3) .
P2 C51 C52 C53 179.8(19) .
C51 C52 C53 C48 2(4) .
C49 C48 C53 C52 -2(4) .
N16 C48 C53 C52 -177(2) .
C51 P2 C54 C55 -73.7(9) .
C67 P2 C54 C55 166.9(8) .
C80 P2 C54 C55 46.7(10) .
C51 P2 C54 C59 111.1(9) .
C67 P2 C54 C59 -8.3(10) .
C80 P2 C54 C59 -128.5(9) .
C59 C54 C55 C56 0.0 .
P2 C54 C55 C56 -175.3(9) .
C54 C55 C56 C57 0.0 .
C55 C56 C57 C58 0.0 .
C55 C56 C57 N17 -179.7(13) .
N18 N17 C57 C58 -6.0(19) .
C60 N17 C57 C58 167.3(15) .
N18 N17 C57 C56 173.8(12) .
C60 N17 C57 C56 -13(2) .
C56 C57 C58 C59 0.0 .
N17 C57 C58 C59 179.7(13) .
C57 C58 C59 C54 0.0 .
C55 C54 C59 C58 0.0 .
P2 C54 C59 C58 175.1(10) .
N18 N17 C60 C61 -2(2) .
C57 N17 C60 C61 -175.8(16) .
N18 N19 C61 C60 -1(2) .
Zn2 N19 C61 C60 177.4(12) .
N18 N19 C61 C62 178.2(16) .
Zn2 N19 C61 C62 -3(2) .
N17 C60 C61 N19 2(2) .
N17 C60 C61 C62 -177(2) .
C66 N20 C62 C63 2(3) .
Zn2 N20 C62 C63 -172.3(16) .
C66 N20 C62 C61 -178.1(16) .
Zn2 N20 C62 C61 7(2) .
N19 C61 C62 N20 -2(3) .
C60 C61 C62 N20 176(2) .
N19 C61 C62 C63 177.1(19) .
C60 C61 C62 C63 -4(4) .
N20 C62 C63 C64 -6(3) .
C61 C62 C63 C64 175(2) .
C62 C63 C64 C65 9(3) .
C63 C64 C65 C66 -9(3) .
C62 N20 C66 C65 -2(3) .
Zn2 N20 C66 C65 172.0(15) .
C64 C65 C66 N20 5(3) .
C51 P2 C67 C72 -9.1(18) .
C54 P2 C67 C72 110.0(17) .
C80 P2 C67 C72 -128.9(17) .
C51 P2 C67 C68 170.5(14) .
C54 P2 C67 C68 -70.4(16) .
C80 P2 C67 C68 50.6(16) .
C72 C67 C68 C69 -3(3) .
P2 C67 C68 C69 177.5(16) .
C67 C68 C69 C70 7(3) .
C68 C69 C70 C71 -10(3) .
C68 C69 C70 N21 177.6(18) .
N22 N21 C70 C71 5(3) .
C73 N21 C70 C71 -179(2) .
N22 N21 C70 C69 176.7(17) .
C73 N21 C70 C69 -7(3) .
C69 C70 C71 C72 10(3) .
N21 C70 C71 C72 -177.6(19) .
C68 C67 C72 C71 3(3) .
P2 C67 C72 C71 -177.5(17) .
C70 C71 C72 C67 -7(3) .
N22 N21 C73 C74 0(2) .
C70 N21 C73 C74 -176.3(19) .
N22 N23 C74 C73 -5(3) .
Zn4 N23 C74 C73 -178.6(15) .
N22 N23 C74 C75 176(2) .
Zn4 N23 C74 C75 2(3) .
N21 C73 C74 N23 3(3) .
N21 C73 C74 C75 -178(3) .
C79 N24 C75 C76 7(5) .
Zn4 N24 C75 C76 -175(3) .
C79 N24 C75 C74 178(2) .
Zn4 N24 C75 C74 -4(3) .
N23 C74 C75 N24 2(4) .
C73 C74 C75 N24 -178(3) .
N23 C74 C75 C76 173(3) .
C73 C74 C75 C76 -7(5) .
N24 C75 C76 C77 -7(6) .
C74 C75 C76 C77 -177(3) .
C75 C76 C77 C78 5(6) .
C76 C77 C78 C79 -5(7) .
C75 N24 C79 C78 -6(5) .
Zn4 N24 C79 C78 176(3) .
C77 C78 C79 N24 5(6) .
C86 N26 N27 N28 -0.2(17) .
Zn3 N26 N27 N28 -175.7(11) .
N26 N27 N28 C87 1.4(18) .
N26 N27 N28 C88 177.6(13) .
C100 N29 N30 N31 2(2) .
C97 N29 N30 N31 178.7(18) .
N29 N30 N31 C101 0(3) .
N29 N30 N31 Zn4 -179.2(16) .
C113 N33 N34 N35 6.4(19) .
C110 N33 N34 N35 177.4(15) .
N33 N34 N35 C114 -0.1(18) .
N33 N34 N35 Zn2 -174.5(11) .
C85 N25 C81 C82 -1(3) .
Zn3 N25 C81 C82 170.7(15) .
N25 C81 C82 C83 0(3) .
C81 C82 C83 C84 1(4) .
C82 C83 C84 C85 0(4) .
C81 N25 C85 C84 2(3) .
Zn3 N25 C85 C84 -170.8(16) .
C81 N25 C85 C86 -180.0(16) .
Zn3 N25 C85 C86 7.5(19) .
C83 C84 C85 N25 -1(3) .
C83 C84 C85 C86 -179.4(19) .
N27 N26 C86 C87 -1(2) .
Zn3 N26 C86 C87 175.6(11) .
N27 N26 C86 C85 -178.8(15) .
Zn3 N26 C86 C85 -2(2) .
N25 C85 C86 N26 -4(2) .
C84 C85 C86 N26 174.8(18) .
N25 C85 C86 C87 179.4(19) .
C84 C85 C86 C87 -2(3) .
N27 N28 C87 C86 -2(2) .
C88 N28 C87 C86 -177.8(15) .
N26 C86 C87 N28 2(2) .
C85 C86 C87 N28 179.2(19) .
N27 N28 C88 C89 19(2) .
C87 N28 C88 C89 -165.6(18) .
N27 N28 C88 C93 -159.6(14) .
C87 N28 C88 C93 16(3) .
C93 C88 C89 C90 -2(3) .
N28 C88 C89 C90 179.1(16) .
C88 C89 C90 C91 0(3) .
C89 C90 C91 C92 1(3) .
C89 C90 C91 P3 178.4(14) .
C94 P3 C91 C90 -36.6(15) .
C107 P3 C91 C90 82.8(15) .
C120 P3 C91 C90 -155.9(14) .
C94 P3 C91 C92 140.7(12) .
C107 P3 C91 C92 -99.9(14) .
C120 P3 C91 C92 21.4(15) .
C90 C91 C92 C93 0(2) .
P3 C91 C92 C93 -177.6(13) .
C91 C92 C93 C88 -2(3) .
C89 C88 C93 C92 3(3) .
N28 C88 C93 C92 -178.2(15) .
C91 P3 C94 C99 124.6(14) .
C107 P3 C94 C99 4.7(16) .
C120 P3 C94 C99 -116.2(15) .
C91 P3 C94 C95 -56.2(16) .
C107 P3 C94 C95 -176.1(14) .
C120 P3 C94 C95 62.9(16) .
C99 C94 C95 C96 2(3) .
P3 C94 C95 C96 -176.7(17) .
C94 C95 C96 C97 2(3) .
C95 C96 C97 C98 -5(3) .
C95 C96 C97 N29 -180(2) .
N30 N29 C97 C98 -8(3) .
C100 N29 C97 C98 169(2) .
N30 N29 C97 C96 167(2) .
C100 N29 C97 C96 -16(3) .
C96 C97 C98 C99 4(3) .
N29 C97 C98 C99 178.7(19) .
C97 C98 C99 C94 0(3) .
C95 C94 C99 C98 -3(3) .
P3 C94 C99 C98 175.8(15) .
N30 N29 C100 C101 -2(3) .
C97 N29 C100 C101 -179(2) .
N30 N31 C101 C100 -1(3) .
Zn4 N31 C101 C100 178.2(15) .
N30 N31 C101 C102 -177(2) .
Zn4 N31 C101 C102 2(3) .
N29 C100 C101 N31 2(3) .
N29 C100 C101 C102 177(3) .
C106 N32 C102 C103 -7(4) .
Zn4 N32 C102 C103 171(2) .
C106 N32 C102 C101 -180(2) .
Zn4 N32 C102 C101 -2(3) .
N31 C101 C102 N32 1(4) .
C100 C101 C102 N32 -175(3) .
N31 C101 C102 C103 -172(3) .
C100 C101 C102 C103 12(5) .
N32 C102 C103 C104 7(5) .
C101 C102 C103 C104 179(3) .
C102 C103 C104 C105 -7(5) .
C103 C104 C105 C106 8(5) .
C102 N32 C106 C105 7(4) .
Zn4 N32 C106 C105 -170(2) .
C104 C105 C106 N32 -8(5) .
C91 P3 C107 C112 -26.1(17) .
C94 P3 C107 C112 91.4(16) .
C120 P3 C107 C112 -147.5(15) .
C91 P3 C107 C108 149.5(18) .
C94 P3 C107 C108 -93.1(19) .
C120 P3 C107 C108 28(2) .
C112 C107 C108 C109 -3(4) .
P3 C107 C108 C109 -179(2) .
C107 C108 C109 C110 -4(5) .
C108 C109 C110 C111 6(4) .
C108 C109 C110 N33 -175(2) .
N34 N33 C110 C111 22(3) .
C113 N33 C110 C111 -168(2) .
N34 N33 C110 C109 -156(2) .
C113 N33 C110 C109 14(3) .
C109 C110 C111 C112 -1(3) .
N33 C110 C111 C112 -179.2(17) .
C110 C111 C112 C107 -6(3) .
C108 C107 C112 C111 8(3) .
P3 C107 C112 C111 -176.2(14) .
N34 N33 C113 C114 -10(2) .
C110 N33 C113 C114 179.9(18) .
N34 N35 C114 C113 -6(2) .
Zn2 N35 C114 C113 169.6(13) .
N34 N35 C114 C115 -175.8(16) .
Zn2 N35 C114 C115 0(2) .
N33 C113 C114 N35 9(2) .
N33 C113 C114 C115 178(2) .
C119 N36 C115 C116 -4(3) .
Zn2 N36 C115 C116 177.2(19) .
C119 N36 C115 C114 175.8(17) .
Zn2 N36 C115 C114 -3(2) .
N35 C114 C115 N36 2(3) .
C113 C114 C115 N36 -164(2) .
N35 C114 C115 C116 -178(2) .
C113 C114 C115 C116 15(4) .
N36 C115 C116 C117 -2(4) .
C114 C115 C116 C117 179(2) .
C115 C116 C117 C118 7(4) .
C116 C117 C118 C119 -7(4) .
C115 N36 C119 C118 4(3) .
Zn2 N36 C119 C118 -177.2(16) .
C117 C118 C119 N36 1(4) .
C126 N38 N39 N40 -1(2) .
Zn3 N38 N39 N40 -177.4(12) .
N38 N39 N40 C127 2(2) .
N38 N39 N40 C128 176.6(16) .
C140 N41 N42 N43 -3(3) .
C137 N41 N42 N43 -178.9(18) .
N41 N42 N43 C141 6(3) .
N41 N42 N43 Zn1 -177.3(15) .
C153 N45 N46 N47 1(3) .
C150 N45 N46 N47 178.6(18) .
N45 N46 N47 C154 -3(3) .
N45 N46 N47 Zn4 179.4(14) .
C125 N37 C121 C122 -1(3) .
Zn3 N37 C121 C122 -175.7(14) .
N37 C121 C122 C123 3(3) .
C121 C122 C123 C124 -4(3) .
C122 C123 C124 C125 2(3) .
C121 N37 C125 C124 0(3) .
Zn3 N37 C125 C124 175.2(14) .
C121 N37 C125 C126 179.1(16) .
Zn3 N37 C125 C126 -6(2) .
C123 C124 C125 N37 -1(3) .
C123 C124 C125 C126 -179.6(18) .
N39 N38 C126 C127 -1(2) .
Zn3 N38 C126 C127 176.7(13) .
N39 N38 C126 C125 -177.3(16) .
Zn3 N38 C126 C125 0(2) .
N37 C125 C126 N38 4(3) .
C124 C125 C126 N38 -177.1(18) .
N37 C125 C126 C127 -172(2) .
C124 C125 C126 C127 8(4) .
N39 N40 C127 C126 -2(2) .
C128 N40 C127 C126 -176.5(19) .
N38 C126 C127 N40 2(2) .
C125 C126 C127 N40 178(2) .
N39 N40 C128 C129 -150(2) .
C127 N40 C128 C129 23(3) .
N39 N40 C128 C133 27(3) .
C127 N40 C128 C133 -160(2) .
C133 C128 C129 C130 6(4) .
N40 C128 C129 C130 -177(2) .
C128 C129 C130 C131 -5(4) .
C129 C130 C131 C132 0(4) .
C129 C130 C131 P4 177(2) .
C134 P4 C131 C130 148.2(19) .
C147 P4 C131 C130 -93(2) .
C160 P4 C131 C130 28(2) .
C134 P4 C131 C132 -34(2) .
C147 P4 C131 C132 85(2) .
C160 P4 C131 C132 -155(2) .
C130 C131 C132 C133 4(4) .
P4 C131 C132 C133 -174(2) .
C131 C132 C133 C128 -2(4) .
C129 C128 C133 C132 -3(4) .
N40 C128 C133 C132 -180(2) .
C131 P4 C134 C135 -68.6(12) .
C147 P4 C134 C135 173.4(9) .
C160 P4 C134 C135 51.6(13) .
C131 P4 C134 C139 107.8(11) .
C147 P4 C134 C139 -10.1(12) .
C160 P4 C134 C139 -132.0(11) .
C139 C134 C135 C136 0.0 .
P4 C134 C135 C136 176.5(13) .
C134 C135 C136 C137 0.0 .
C135 C136 C137 C138 0.0 .
C135 C136 C137 N41 178.9(19) .
N42 N41 C137 C136 -177.5(17) .
C140 N41 C137 C136 8(3) .
N42 N41 C137 C138 1(3) .
C140 N41 C137 C138 -174(2) .
C136 C137 C138 C139 0.0 .
N41 C137 C138 C139 -178.9(19) .
C137 C138 C139 C134 0.0 .
C135 C134 C139 C138 0.0 .
P4 C134 C139 C138 -176.4(13) .
N42 N41 C140 C141 -1(3) .
C137 N41 C140 C141 174(2) .
N42 N43 C141 C140 -7(3) .
Zn1 N43 C141 C140 175.5(19) .
N42 N43 C141 C142 -177(2) .
Zn1 N43 C141 C142 5(3) .
N41 C140 C141 N43 5(3) .
N41 C140 C141 C142 173(3) .
C146 N44 C142 C143 2(5) .
Zn1 N44 C142 C143 178(2) .
C146 N44 C142 C141 -178(3) .
Zn1 N44 C142 C141 -3(4) .
N43 C141 C142 N44 -2(4) .
C140 C141 C142 N44 -169(3) .
N43 C141 C142 C143 177(3) .
C140 C141 C142 C143 10(6) .
N44 C142 C143 C144 1(5) .
C141 C142 C143 C144 -178(3) .
C142 C143 C144 C145 -6(6) .
C143 C144 C145 C146 8(6) .
C142 N44 C146 C145 0(5) .
Zn1 N44 C146 C145 -175(2) .
C144 C145 C146 N44 -5(5) .
C131 P4 C147 C148 153.0(10) .
C134 P4 C147 C148 -89.7(11) .
C160 P4 C147 C148 32.5(13) .
C131 P4 C147 C152 -26.3(12) .
C134 P4 C147 C152 90.9(12) .
C160 P4 C147 C152 -146.8(12) .
C152 C147 C148 C149 0.0 .
P4 C147 C148 C149 -179.3(12) .
C147 C148 C149 C150 0.0 .
C148 C149 C150 C151 0.0 .
C148 C149 C150 N45 -179.4(18) .
N46 N45 C150 C149 -162.4(16) .
C153 N45 C150 C149 15(3) .
N46 N45 C150 C151 18(3) .
C153 N45 C150 C151 -165(2) .
C149 C150 C151 C152 0.0 .
N45 C150 C151 C152 179.4(18) .
C150 C151 C152 C147 0.0 .
C148 C147 C152 C151 0.0 .
P4 C147 C152 C151 179.3(13) .
N46 N45 C153 C154 1(3) .
C150 N45 C153 C154 -176(2) .
N46 N47 C154 C153 4(3) .
Zn4 N47 C154 C153 -177.9(17) .
N46 N47 C154 C155 -178(2) .
Zn4 N47 C154 C155 0(3) .
N45 C153 C154 N47 -3(3) .
N45 C153 C154 C155 180(3) .
C159 N48 C155 C156 -3(4) .
Zn4 N48 C155 C156 174(2) .
C159 N48 C155 C154 -176(2) .
Zn4 N48 C155 C154 1(3) .
N47 C154 C155 N48 -1(4) .
C153 C154 C155 N48 176(3) .
N47 C154 C155 C156 -174(3) .
C153 C154 C155 C156 3(5) .
N48 C155 C156 C157 9(5) .
C154 C155 C156 C157 -179(3) .
C155 C156 C157 C158 -10(5) .
C156 C157 C158 C159 5(5) .
C155 N48 C159 C158 -1(5) .
Zn4 N48 C159 C158 -178(2) .
C157 C158 C159 N48 0(5) .
C206 C201 C202 C203 0.0 .
C201 C202 C203 C204 0.0 .
C202 C203 C204 C205 0.0 .
C203 C204 C205 C206 0.0 .
C204 C205 C206 C201 0.0 .
C202 C201 C206 C205 0.0 .
C212 C207 C208 C209 0.0 .
C207 C208 C209 C210 0.0 .
C208 C209 C210 C211 0.0 .
C209 C210 C211 C212 0.0 .
C210 C211 C212 C207 0.0 .
C208 C207 C212 C211 0.0 .
C218 C213 C214 C215 0.0 .
C213 C214 C215 C216 0.0 .
C214 C215 C216 C217 0.0 .
C215 C216 C217 C218 0.0 .
C216 C217 C218 C213 0.0 .
C214 C213 C218 C217 0.0 .
C224 C219 C220 C221 0.0 .
C219 C220 C221 C222 0.0 .
C220 C221 C222 C223 0.0 .
C221 C222 C223 C224 0.0 .
C222 C223 C224 C219 0.0 .
C220 C219 C224 C223 0.0 .
O2A S1A N1A S2A -18(3) .
O1A S1A N1A S2A -147(2) .
C1A S1A N1A S2A 100(2) .
O3A S2A N1A S1A 7(3) .
O4A S2A N1A S1A -146(2) .
C2A S2A N1A S1A 112(2) .
O2A S1A C1A F3A -52(2) .
O1A S1A C1A F3A 70(2) .
N1A S1A C1A F3A -175(2) .
O2A S1A C1A F1A 63(2) .
O1A S1A C1A F1A -175(2) .
N1A S1A C1A F1A -60(2) .
O2A S1A C1A F2A -177(2) .
O1A S1A C1A F2A -55(2) .
N1A S1A C1A F2A 59(2) .
O3A S2A C2A F4A -58(2) .
O4A S2A C2A F4A 75(2) .
N1A S2A C2A F4A -176(2) .
O3A S2A C2A F6A 65(3) .
O4A S2A C2A F6A -162(2) .
N1A S2A C2A F6A -54(2) .
O3A S2A C2A F5A 178(2) .
O4A S2A C2A F5A -49(2) .
N1A S2A C2A F5A 59(2) .
O4B S2B N1B S1B -38(3) .
O3B S2B N1B S1B -170(3) .
C2B S2B N1B S1B 79(3) .
O1B S1B N1B S2B -11(4) .
O2B S1B N1B S2B -141(3) .
C1B S1B N1B S2B 112(3) .
O1B S1B C1B F3B -62(4) .
O2B S1B C1B F3B 64(3) .
N1B S1B C1B F3B 173(3) .
O1B S1B C1B F1B 63(4) .
O2B S1B C1B F1B -172(3) .
N1B S1B C1B F1B -62(3) .
O1B S1B C1B F2B 179(3) .
O2B S1B C1B F2B -56(3) .
N1B S1B C1B F2B 54(3) .
O4B S2B C2B F6B -63(2) .
O3B S2B C2B F6B 60(3) .
N1B S2B C2B F6B 174(2) .
O4B S2B C2B F4B 53(2) .
O3B S2B C2B F4B 177(2) .
N1B S2B C2B F4B -70(2) .
O4B S2B C2B F5B 176(2) .
O3B S2B C2B F5B -60(3) .
N1B S2B C2B F5B 53(2) .
C227 C225 C226 C227 0(4) 2_666
C225 C227 C226 C225 0(4) 2_666
