#------------------------------------------------------------------------------
#$Date: 2020-06-02 01:47:50 +0300 (Tue, 02 Jun 2020) $
#$Revision: 252510 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/50/4135041.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_4135041
loop_
_publ_author_name
'Ronson, Tanya K.'
'Wang, Yujia'
'Baldridge, Kim'
'Siegel, Jay S.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 An S₁₀-symmetric 5-fold Interlocked [2]Catenane.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c03349
_journal_year                    2020
_chemical_formula_moiety
'C230 H130 Co5 N30 S10, 20.5(C2 H3 N), C6 H14 O, 10(B F4), C24 H12'
_chemical_formula_sum            'C301 H217.5 B10 Co5 F40 N50.5 O S10'
_chemical_formula_weight         6041.09
_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   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90.192(3)
_cell_angle_beta                 118.294(2)
_cell_angle_gamma                116.730(3)
_cell_formula_units_Z            2
_cell_length_a                   27.3964(8)
_cell_length_b                   27.5891(11)
_cell_length_c                   27.8154(8)
_cell_measurement_reflns_used    30897
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.0301152633
_cell_measurement_theta_min      0.833369267994
_cell_volume                     15894.8(12)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0601
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            190480
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.208
_diffrn_reflns_theta_max         24.208
_diffrn_reflns_theta_min         0.833
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.972075869384
_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            orange
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       block
_exptl_crystal_F_000             6180
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.368
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4135
_refine_ls_number_reflns         55574
_refine_ls_number_restraints     8475
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1524
_refine_ls_R_factor_gt           0.1092
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3200
_refine_ls_wR_factor_ref         0.3466
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29848
_reflns_number_total             55574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c03349_si_005.cif
_cod_data_source_block           tkr134_sq
_cod_original_cell_volume        15894.8(10)
_cod_original_formula_sum        'C301 H217.50 B10 Co5 F40 N50.50 O S10'
_cod_database_code               4135041
_shelx_shelxl_version_number     2016/6
_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   0.989
_shelx_estimated_absorpt_t_max   0.994
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
Co1 Co 0.30706(3) 0.79921(3) 0.51955(3) 0.0857(2) Uani 1 1 d . . . . .
Co2 Co 0.13150(4) 0.38503(3) 0.63918(3) 0.0876(2) Uani 1 1 d . . . . .
Co3 Co 0.57574(4) 0.29985(4) 0.89819(3) 0.0934(2) Uani 1 1 d . . . . .
Co4 Co 1.05745(4) 0.71748(4) 0.91856(4) 0.1065(3) Uani 1 1 d . . . . .
Co5 Co 0.86621(6) 0.99918(4) 0.67183(4) 0.1221(3) Uani 1 1 d . . . . .
S1 S 0.34130(8) 0.54846(7) 0.52760(7) 0.1060(5) Uani 1 1 d D U . . .
N1 N 0.32968(19) 0.88620(19) 0.51455(19) 0.0913(12) Uani 1 1 d D U . . .
N2 N 0.3118(2) 0.8330(2) 0.58831(19) 0.0913(12) Uani 1 1 d D U . . .
N3 N 0.30357(19) 0.73828(19) 0.56897(18) 0.0870(11) Uani 1 1 d D U . . .
C1 C 0.3374(3) 0.9128(3) 0.4767(3) 0.0995(16) Uani 1 1 d D U . . .
H1 H 0.338944 0.895068 0.448562 0.119 Uiso 1 1 calc R U . . .
C2 C 0.3432(3) 0.9658(3) 0.4765(3) 0.1068(17) Uani 1 1 d D U . . .
H2 H 0.347076 0.982549 0.447834 0.128 Uiso 1 1 calc R U . . .
C3 C 0.3434(3) 0.9934(3) 0.5171(3) 0.1070(17) Uani 1 1 d D U . . .
H3 H 0.348696 1.029879 0.517508 0.128 Uiso 1 1 calc R U . . .
C4 C 0.3356(3) 0.9676(3) 0.5589(3) 0.1027(16) Uani 1 1 d D U . . .
C5 C 0.3279(2) 0.9130(2) 0.5545(2) 0.0940(14) Uani 1 1 d D U . . .
C6 C 0.3169(3) 0.8839(2) 0.5937(2) 0.0954(15) Uani 1 1 d D U . . .
C7 C 0.3134(3) 0.9073(3) 0.6357(3) 0.1106(18) Uani 1 1 d D U . . .
C8 C 0.3197(4) 0.9622(3) 0.6383(3) 0.119(2) Uani 1 1 d D U . . .
H8 H 0.316098 0.978476 0.665653 0.143 Uiso 1 1 calc R U . . .
C9 C 0.3310(3) 0.9906(3) 0.6010(3) 0.1079(17) Uani 1 1 d D U . . .
H9 H 0.335811 1.027051 0.603510 0.130 Uiso 1 1 calc R U . . .
C10 C 0.3008(4) 0.8736(3) 0.6712(3) 0.1149(19) Uani 1 1 d D U . . .
H10 H 0.294367 0.886205 0.698364 0.138 Uiso 1 1 calc R U . . .
C11 C 0.2979(3) 0.8221(3) 0.6664(3) 0.1125(19) Uani 1 1 d D U . . .
H11 H 0.292197 0.800324 0.691644 0.135 Uiso 1 1 calc R U . . .
C12 C 0.3034(3) 0.8028(3) 0.6235(2) 0.0979(15) Uani 1 1 d D U . . .
C13 C 0.3029(3) 0.7510(3) 0.6129(3) 0.0979(15) Uani 1 1 d D U . . .
H13 H 0.302110 0.727393 0.637643 0.118 Uiso 1 1 calc R U . . .
C14 C 0.3128(2) 0.6925(2) 0.5612(2) 0.0891(14) Uani 1 1 d D U . . .
C15 C 0.2807(3) 0.6580(2) 0.5071(2) 0.0915(14) Uani 1 1 d D U . . .
H15 H 0.250830 0.664096 0.475864 0.110 Uiso 1 1 calc R U . . .
C16 C 0.2905(3) 0.6162(3) 0.4975(2) 0.0965(15) Uani 1 1 d D U . . .
H16 H 0.267402 0.592960 0.459980 0.116 Uiso 1 1 calc R U . . .
C17 C 0.3352(3) 0.6071(2) 0.5434(2) 0.0933(14) Uani 1 1 d D U . . .
C18 C 0.3706(3) 0.6428(2) 0.5979(2) 0.0949(15) Uani 1 1 d D U . . .
H18 H 0.402545 0.638403 0.628747 0.114 Uiso 1 1 calc R U . . .
C19 C 0.3585(3) 0.6854(2) 0.6069(2) 0.0906(14) Uani 1 1 d D U . . .
H19 H 0.381502 0.709208 0.644002 0.109 Uiso 1 1 calc R U . . .
S2 S 0.40767(9) 0.39693(7) 0.64668(8) 0.1059(5) Uani 1 1 d D U . . .
N4 N 0.0449(2) 0.39378(19) 0.60744(19) 0.0906(12) Uani 1 1 d D U . . .
N5 N 0.1447(2) 0.42112(19) 0.71160(18) 0.0891(11) Uani 1 1 d D U . . .
N6 N 0.2273(2) 0.40389(19) 0.70697(18) 0.0871(11) Uani 1 1 d D U . . .
C21 C -0.0066(3) 0.3779(2) 0.5547(2) 0.0954(15) Uani 1 1 d D U . . .
H21 H -0.007046 0.363730 0.523244 0.114 Uiso 1 1 calc R U . . .
C22 C -0.0593(3) 0.3816(2) 0.5453(3) 0.0983(15) Uani 1 1 d D U . . .
H22 H -0.094859 0.370077 0.507479 0.118 Uiso 1 1 calc R U . . .
C23 C -0.0610(3) 0.4013(3) 0.5887(3) 0.1051(17) Uani 1 1 d D U . . .
H23 H -0.097503 0.403195 0.581499 0.126 Uiso 1 1 calc R U . . .
C24 C -0.0074(3) 0.4192(3) 0.6454(2) 0.0995(15) Uani 1 1 d D U . . .
C25 C 0.0443(3) 0.4133(2) 0.6518(2) 0.0906(14) Uani 1 1 d D U . . .
C26 C 0.0983(3) 0.4291(2) 0.7074(2) 0.0909(14) Uani 1 1 d D U . . .
C27 C 0.1031(3) 0.4517(3) 0.7566(2) 0.1018(16) Uani 1 1 d D U . . .
C28 C 0.0496(3) 0.4575(3) 0.7472(3) 0.119(2) Uani 1 1 d D U . . .
H28 H 0.050717 0.472477 0.778773 0.142 Uiso 1 1 calc R U . . .
C29 C -0.0017(3) 0.4420(3) 0.6946(3) 0.122(2) Uani 1 1 d D U . . .
H29 H -0.035842 0.446522 0.690280 0.146 Uiso 1 1 calc R U . . .
C30 C 0.1579(3) 0.4651(3) 0.8079(3) 0.1095(18) Uani 1 1 d D U . . .
H30 H 0.163033 0.479920 0.841964 0.131 Uiso 1 1 calc R U . . .
C31 C 0.2058(3) 0.4572(3) 0.8108(2) 0.1015(17) Uani 1 1 d D U . . .
H31 H 0.243893 0.467479 0.846397 0.122 Uiso 1 1 calc R U . . .
C32 C 0.1970(3) 0.4343(2) 0.7612(2) 0.0924(14) Uani 1 1 d D U . . .
C33 C 0.2434(3) 0.4253(2) 0.7563(2) 0.0890(14) Uani 1 1 d D U . . .
H33 H 0.283949 0.435033 0.788851 0.107 Uiso 1 1 calc R U . . .
C34 C 0.2734(2) 0.4026(2) 0.6969(2) 0.0855(13) Uani 1 1 d D U . . .
C35 C 0.2517(3) 0.3601(2) 0.6524(2) 0.0926(15) Uani 1 1 d D U . . .
H35 H 0.207613 0.330824 0.631690 0.111 Uiso 1 1 calc R U . . .
C36 C 0.2925(3) 0.3595(2) 0.6376(2) 0.0972(15) Uani 1 1 d D U . . .
H36 H 0.276762 0.329649 0.607347 0.117 Uiso 1 1 calc R U . . .
C37 C 0.3576(3) 0.4027(2) 0.6670(2) 0.0959(15) Uani 1 1 d D U . . .
C38 C 0.3802(3) 0.4455(2) 0.7122(2) 0.0951(15) Uani 1 1 d D U . . .
H38 H 0.424264 0.474771 0.733063 0.114 Uiso 1 1 calc R U . . .
C39 C 0.3378(3) 0.4450(2) 0.7266(2) 0.0944(15) Uani 1 1 d D U . . .
H39 H 0.353312 0.474177 0.757273 0.113 Uiso 1 1 calc R U . . .
S3 S 0.67505(10) 0.48156(9) 0.73236(8) 0.1151(5) Uani 1 1 d D U . . .
N7 N 0.5054(2) 0.2388(2) 0.9171(2) 0.1110(15) Uani 1 1 d D U . . .
N8 N 0.6128(2) 0.3356(2) 0.9808(2) 0.1004(13) Uani 1 1 d D U . . .
N9 N 0.6528(2) 0.3855(2) 0.91871(18) 0.0968(13) Uani 1 1 d D U . . .
C41 C 0.4494(4) 0.1906(3) 0.8837(3) 0.143(3) Uani 1 1 d D U . . .
H41 H 0.432114 0.181080 0.844002 0.172 Uiso 1 1 calc R U . . .
C42 C 0.4152(5) 0.1534(4) 0.9061(4) 0.167(3) Uani 1 1 d D U . . .
H42 H 0.376470 0.118611 0.881792 0.200 Uiso 1 1 calc R U . . .
C43 C 0.4383(5) 0.1680(4) 0.9632(4) 0.167(3) Uani 1 1 d D U . . .
H43 H 0.414271 0.143842 0.977758 0.200 Uiso 1 1 calc R U . . .
C44 C 0.4977(4) 0.2185(4) 1.0005(3) 0.139(2) Uani 1 1 d D U . . .
C45 C 0.5288(3) 0.2534(3) 0.9742(3) 0.1131(18) Uani 1 1 d D U . . .
C46 C 0.5873(3) 0.3042(3) 1.0078(2) 0.1068(17) Uani 1 1 d D U . . .
C47 C 0.6160(4) 0.3225(3) 1.0675(3) 0.125(2) Uani 1 1 d D U . . .
C48 C 0.5827(5) 0.2862(4) 1.0919(4) 0.159(3) Uani 1 1 d D U . . .
H48 H 0.600976 0.296847 1.131695 0.191 Uiso 1 1 calc R U . . .
C49 C 0.5265(5) 0.2377(4) 1.0597(3) 0.155(3) Uani 1 1 d D U . . .
H49 H 0.505341 0.215363 1.077258 0.186 Uiso 1 1 calc R U . . .
C50 C 0.6736(4) 0.3740(4) 1.0964(3) 0.136(2) Uani 1 1 d D U . . .
H50 H 0.696720 0.386431 1.136660 0.163 Uiso 1 1 calc R U . . .
C51 C 0.6975(4) 0.4073(4) 1.0672(3) 0.131(2) Uani 1 1 d D U . . .
H51 H 0.734376 0.444164 1.086552 0.158 Uiso 1 1 calc R U . . .
C52 C 0.6666(3) 0.3857(3) 1.0086(2) 0.1084(18) Uani 1 1 d D U . . .
C53 C 0.6853(3) 0.4148(3) 0.9708(2) 0.1095(18) Uani 1 1 d D U . . .
H53 H 0.719428 0.452964 0.983873 0.131 Uiso 1 1 calc R U . . .
C54 C 0.6623(3) 0.4124(3) 0.8774(2) 0.0956(15) Uani 1 1 d D U . . .
C55 C 0.6690(3) 0.4655(3) 0.8754(3) 0.1087(17) Uani 1 1 d D U . . .
H55 H 0.672224 0.487016 0.904643 0.130 Uiso 1 1 calc R U . . .
C56 C 0.6711(3) 0.4868(3) 0.8313(3) 0.1032(17) Uani 1 1 d D U . . .
H56 H 0.675218 0.522761 0.830153 0.124 Uiso 1 1 calc R U . . .
C57 C 0.6672(3) 0.4563(3) 0.7886(3) 0.1000(16) Uani 1 1 d D U . . .
C58 C 0.6605(3) 0.4036(3) 0.7906(3) 0.1008(16) Uani 1 1 d D U . . .
H58 H 0.658340 0.382659 0.761759 0.121 Uiso 1 1 calc R U . . .
C59 C 0.6568(3) 0.3808(3) 0.8342(2) 0.0962(15) Uani 1 1 d D U . . .
H59 H 0.650689 0.344032 0.834359 0.115 Uiso 1 1 calc R U . . .
S4 S 0.76782(8) 0.67897(9) 0.66415(7) 0.1141(5) Uani 1 1 d D U . . .
N10 N 1.1162(3) 0.6927(3) 0.9887(2) 0.1195(17) Uani 1 1 d D U . . .
N11 N 1.0989(3) 0.7792(2) 0.9893(2) 0.1064(14) Uani 1 1 d D U . . .
N12 N 1.0089(2) 0.7658(3) 0.8916(2) 0.1090(15) Uani 1 1 d D U . . .
C61 C 1.1260(4) 0.6501(4) 0.9893(3) 0.136(2) Uani 1 1 d D U . . .
H61 H 1.100043 0.620424 0.955331 0.163 Uiso 1 1 calc R U . . .
C62 C 1.1735(5) 0.6469(4) 1.0381(3) 0.151(3) Uani 1 1 d D U . . .
H62 H 1.178900 0.615418 1.036276 0.182 Uiso 1 1 calc R U . . .
C63 C 1.2110(4) 0.6872(4) 1.0870(3) 0.146(3) Uani 1 1 d D U . . .
H63 H 1.241500 0.683507 1.120024 0.175 Uiso 1 1 calc R U . . .
C64 C 1.2050(4) 0.7362(3) 1.0895(3) 0.133(2) Uani 1 1 d D U . . .
C65 C 1.1567(3) 0.7361(3) 1.0388(2) 0.1135(19) Uani 1 1 d D U . . .
C66 C 1.1475(3) 0.7824(3) 1.0379(3) 0.1091(17) Uani 1 1 d D U . . .
C67 C 1.1865(4) 0.8288(3) 1.0867(3) 0.131(2) Uani 1 1 d D U . . .
C68 C 1.2368(4) 0.8277(4) 1.1357(3) 0.149(3) Uani 1 1 d D U . . .
H68 H 1.265962 0.859372 1.168195 0.179 Uiso 1 1 calc R U . . .
C69 C 1.2436(4) 0.7825(4) 1.1366(3) 0.143(3) Uani 1 1 d D U . . .
H69 H 1.276101 0.782215 1.170850 0.172 Uiso 1 1 calc R U . . .
C70 C 1.1720(4) 0.8712(4) 1.0815(3) 0.140(3) Uani 1 1 d D U . . .
H70 H 1.197415 0.903518 1.112896 0.168 Uiso 1 1 calc R U . . .
C71 C 1.1205(4) 0.8675(3) 1.0309(3) 0.135(2) Uani 1 1 d D U . . .
H71 H 1.109551 0.896049 1.027887 0.162 Uiso 1 1 calc R U . . .
C72 C 1.0861(3) 0.8206(3) 0.9855(3) 0.1138(18) Uani 1 1 d D U . . .
C73 C 1.0300(3) 0.8090(3) 0.9303(3) 0.1096(18) Uani 1 1 d D U . . .
H73 H 1.010490 0.831369 0.923257 0.132 Uiso 1 1 calc R U . . .
C74 C 0.9508(3) 0.7473(3) 0.8381(2) 0.1012(16) Uani 1 1 d D U . . .
C75 C 0.8964(3) 0.7425(3) 0.8352(3) 0.1008(16) Uani 1 1 d D U . . .
H75 H 0.898493 0.754104 0.868592 0.121 Uiso 1 1 calc R U . . .
C76 C 0.8402(3) 0.7207(3) 0.7834(2) 0.1000(16) Uani 1 1 d D U . . .
H76 H 0.802773 0.716453 0.781339 0.120 Uiso 1 1 calc R U . . .
C77 C 0.8363(3) 0.7047(3) 0.7335(2) 0.0999(16) Uani 1 1 d D U . . .
C78 C 0.8907(3) 0.7086(3) 0.7375(3) 0.1074(18) Uani 1 1 d D U . . .
H78 H 0.888769 0.697265 0.704066 0.129 Uiso 1 1 calc R U . . .
C79 C 0.9473(3) 0.7289(3) 0.7897(3) 0.1114(19) Uani 1 1 d D U . . .
H79 H 0.983806 0.730174 0.792401 0.134 Uiso 1 1 calc R U . . .
S5 S 0.56666(8) 0.72506(8) 0.54394(7) 0.1136(5) Uani 1 1 d D U . . .
N13 N 0.9705(4) 1.0596(3) 0.7154(3) 0.162(3) Uani 1 1 d D U . . .
N14 N 0.8841(4) 1.0546(3) 0.7377(3) 0.144(2) Uani 1 1 d D U . . .
N15 N 0.7785(3) 0.9625(2) 0.6737(2) 0.1230(18) Uani 1 1 d D U . . .
C81 C 1.0138(5) 1.0600(5) 0.7054(5) 0.173(4) Uani 1 1 d D U . . .
H81 H 1.001669 1.030354 0.677110 0.208 Uiso 1 1 calc R U . . .
C82 C 1.0791(6) 1.1067(5) 0.7385(6) 0.217(5) Uani 1 1 d D U . . .
H82 H 1.111623 1.106956 0.734128 0.260 Uiso 1 1 calc R U . . .
C83 C 1.0940(6) 1.1496(5) 0.7755(5) 0.189(4) Uani 1 1 d D U . . .
H83 H 1.136756 1.181307 0.794675 0.227 Uiso 1 1 calc R U . . .
C84 C 1.0508(6) 1.1506(4) 0.7875(4) 0.184(4) Uani 1 1 d D U . . .
C85 C 0.9878(5) 1.1029(3) 0.7562(3) 0.154(3) Uani 1 1 d D U . . .
C86 C 0.9402(5) 1.1003(4) 0.7656(4) 0.169(3) Uani 1 1 d D U . . .
C87 C 0.9578(6) 1.1441(4) 0.8086(4) 0.183(4) Uani 1 1 d D U . . .
C88 C 1.0194(7) 1.1919(6) 0.8336(7) 0.231(5) Uani 1 1 d D U . . .
H88 H 1.027988 1.225051 0.854548 0.278 Uiso 1 1 calc R U . . .
C89 C 1.0668(6) 1.1935(5) 0.8296(5) 0.198(4) Uani 1 1 d D U . . .
H89 H 1.110348 1.222898 0.854499 0.237 Uiso 1 1 calc R U . . .
C90 C 0.9061(7) 1.1337(5) 0.8139(6) 0.215(5) Uani 1 1 d D U . . .
H90 H 0.912397 1.162158 0.839191 0.258 Uiso 1 1 calc R U . . .
C91 C 0.8478(6) 1.0859(4) 0.7856(4) 0.188(4) Uani 1 1 d D U . . .
H91 H 0.815123 1.079836 0.792688 0.225 Uiso 1 1 calc R U . . .
C92 C 0.8371(6) 1.0459(4) 0.7458(4) 0.167(3) Uani 1 1 d D U . . .
C93 C 0.7800(5) 0.9923(3) 0.7103(3) 0.145(3) Uani 1 1 d D U . . .
H93 H 0.743595 0.979114 0.713887 0.174 Uiso 1 1 calc R U . . .
C94 C 0.7263(4) 0.9066(3) 0.6446(3) 0.1114(18) Uani 1 1 d D U . . .
C95 C 0.7020(4) 0.8711(3) 0.6726(3) 0.1127(18) Uani 1 1 d D U . . .
H95 H 0.717444 0.885403 0.711212 0.135 Uiso 1 1 calc R U . . .
C96 C 0.6544(3) 0.8140(3) 0.6440(3) 0.1073(17) Uani 1 1 d D U . . .
H96 H 0.639058 0.789189 0.663552 0.129 Uiso 1 1 calc R U . . .
C97 C 0.6300(3) 0.7940(3) 0.5869(2) 0.0994(15) Uani 1 1 d D U . . .
C98 C 0.6553(3) 0.8308(3) 0.5593(3) 0.1020(16) Uani 1 1 d D U . . .
H98 H 0.639418 0.817329 0.520399 0.122 Uiso 1 1 calc R U . . .
C99 C 0.7029(3) 0.8860(3) 0.5884(3) 0.1075(17) Uani 1 1 d D U . . .
H99 H 0.719964 0.910402 0.569479 0.129 Uiso 1 1 calc R U . . .
S6 S 0.61923(7) 0.85880(7) 0.76854(6) 0.0982(4) Uani 1 1 d D U . . .
N16 N 0.20097(19) 0.76279(18) 0.4598(2) 0.0874(11) Uani 1 1 d D U . . .
N17 N 0.29008(19) 0.7720(2) 0.44170(18) 0.0905(12) Uani 1 1 d D U . . .
N18 N 0.39770(19) 0.80762(19) 0.53677(18) 0.0859(11) Uani 1 1 d D U . . .
C101 C 0.1558(2) 0.7583(2) 0.4697(3) 0.0929(15) Uani 1 1 d D U . . .
H101 H 0.166765 0.767119 0.507745 0.112 Uiso 1 1 calc R U . . .
C102 C 0.0926(3) 0.7407(2) 0.4247(3) 0.0969(15) Uani 1 1 d D U . . .
H102 H 0.061537 0.737698 0.432947 0.116 Uiso 1 1 calc R U . . .
C103 C 0.0753(3) 0.7279(2) 0.3694(3) 0.0993(16) Uani 1 1 d D U . . .
H103 H 0.032747 0.716492 0.339267 0.119 Uiso 1 1 calc R U . . .
C104 C 0.1212(2) 0.7318(2) 0.3577(2) 0.0945(15) Uani 1 1 d D U . . .
C105 C 0.1829(2) 0.7494(2) 0.4050(2) 0.0909(14) Uani 1 1 d D U . . .
C106 C 0.2317(2) 0.7538(3) 0.3951(2) 0.0946(15) Uani 1 1 d D U . . .
C107 C 0.2190(3) 0.7415(3) 0.3404(2) 0.114(2) Uani 1 1 d D U . . .
C108 C 0.1544(3) 0.7221(4) 0.2940(3) 0.136(3) Uani 1 1 d D U . . .
H108 H 0.143603 0.711329 0.256262 0.164 Uiso 1 1 calc R U . . .
C109 C 0.1096(3) 0.7189(3) 0.3023(3) 0.126(2) Uani 1 1 d D U . . .
H109 H 0.068175 0.707614 0.270219 0.151 Uiso 1 1 calc R U . . .
C110 C 0.2685(3) 0.7455(4) 0.3349(3) 0.129(3) Uani 1 1 d D U . . .
H110 H 0.261261 0.736196 0.298299 0.155 Uiso 1 1 calc R U . . .
C111 C 0.3291(3) 0.7631(3) 0.3836(2) 0.116(2) Uani 1 1 d D U . . .
H111 H 0.363381 0.766097 0.380544 0.140 Uiso 1 1 calc R U . . .
C112 C 0.3380(2) 0.7764(3) 0.4370(2) 0.0924(15) Uani 1 1 d D U . . .
C113 C 0.3965(2) 0.7940(3) 0.4921(2) 0.0946(16) Uani 1 1 d D U . . .
H113 H 0.432978 0.795263 0.494735 0.114 Uiso 1 1 calc R U . . .
C114 C 0.4502(2) 0.8175(2) 0.5916(2) 0.0853(13) Uani 1 1 d D U . . .
C115 C 0.4701(2) 0.8586(2) 0.6361(2) 0.0890(14) Uani 1 1 d D U . . .
H115 H 0.449150 0.879667 0.629614 0.107 Uiso 1 1 calc R U . . .
C116 C 0.5209(2) 0.8692(2) 0.6903(2) 0.0898(14) Uani 1 1 d D U . . .
H116 H 0.534913 0.897703 0.720828 0.108 Uiso 1 1 calc R U . . .
C117 C 0.5513(2) 0.8377(2) 0.6998(2) 0.0876(14) Uani 1 1 d D U . . .
C118 C 0.5295(2) 0.7953(2) 0.6544(2) 0.0927(15) Uani 1 1 d D U . . .
H118 H 0.549181 0.773242 0.660563 0.111 Uiso 1 1 calc R U . . .
C119 C 0.4793(2) 0.7856(3) 0.6008(2) 0.0924(15) Uani 1 1 d D U . . .
H119 H 0.464766 0.756961 0.570167 0.111 Uiso 1 1 calc R U . . .
S7 S 0.41814(8) 0.66801(7) 0.77084(7) 0.1014(4) Uani 1 1 d D U . . .
N19 N 0.0800(2) 0.2953(2) 0.63563(19) 0.0901(12) Uani 1 1 d D U . . .
N20 N 0.0990(2) 0.34390(19) 0.56037(18) 0.0903(12) Uani 1 1 d D U . . .
N21 N 0.1824(2) 0.44910(19) 0.60837(19) 0.0917(12) Uani 1 1 d D U . . .
C121 C 0.0721(3) 0.2712(3) 0.6741(3) 0.0978(15) Uani 1 1 d D U . . .
H121 H 0.094729 0.294539 0.711424 0.117 Uiso 1 1 calc R U . . .
C122 C 0.0321(3) 0.2128(3) 0.6632(3) 0.1117(19) Uani 1 1 d D U . . .
H122 H 0.027682 0.197213 0.692356 0.134 Uiso 1 1 calc R U . . .
C123 C -0.0003(3) 0.1790(3) 0.6096(3) 0.120(2) Uani 1 1 d D U . . .
H123 H -0.026782 0.139332 0.601469 0.144 Uiso 1 1 calc R U . . .
C124 C 0.0054(3) 0.2025(3) 0.5660(3) 0.1033(16) Uani 1 1 d D U . . .
C125 C 0.0474(3) 0.2617(2) 0.5827(2) 0.0924(14) Uani 1 1 d D U . . .
C126 C 0.0573(3) 0.2884(2) 0.5415(2) 0.0934(14) Uani 1 1 d D U . . .
C127 C 0.0255(3) 0.2582(3) 0.4851(3) 0.1066(17) Uani 1 1 d D U . . .
C128 C -0.0188(3) 0.1979(3) 0.4698(3) 0.119(2) Uani 1 1 d D U . . .
H128 H -0.042696 0.175917 0.431608 0.143 Uiso 1 1 calc R U . . .
C129 C -0.0260(3) 0.1733(3) 0.5085(3) 0.122(2) Uani 1 1 d D U . . .
H129 H -0.054009 0.133492 0.497158 0.146 Uiso 1 1 calc R U . . .
C130 C 0.0386(3) 0.2887(3) 0.4493(3) 0.1109(18) Uani 1 1 d D U . . .
H130 H 0.016663 0.270023 0.410285 0.133 Uiso 1 1 calc R U . . .
C131 C 0.0830(3) 0.3461(3) 0.4690(2) 0.1136(19) Uani 1 1 d D U . . .
H131 H 0.092693 0.366578 0.444330 0.136 Uiso 1 1 calc R U . . .
C132 C 0.1133(3) 0.3733(2) 0.5263(2) 0.0971(15) Uani 1 1 d D U . . .
C133 C 0.1639(3) 0.4321(2) 0.5569(2) 0.0965(15) Uani 1 1 d D U . . .
H133 H 0.182425 0.456866 0.539028 0.116 Uiso 1 1 calc R U . . .
C134 C 0.2389(3) 0.5019(2) 0.6450(2) 0.0912(14) Uani 1 1 d D U . . .
C135 C 0.2956(3) 0.5196(2) 0.6450(2) 0.0949(15) Uani 1 1 d D U . . .
H135 H 0.295698 0.498006 0.618393 0.114 Uiso 1 1 calc R U . . .
C136 C 0.3519(3) 0.5693(2) 0.6845(3) 0.0997(16) Uani 1 1 d D U . . .
H136 H 0.390887 0.581014 0.685718 0.120 Uiso 1 1 calc R U . . .
C137 C 0.3508(3) 0.6020(2) 0.7222(2) 0.0903(14) Uani 1 1 d D U . . .
C138 C 0.2952(3) 0.5840(2) 0.7212(2) 0.0902(14) Uani 1 1 d D U . . .
H138 H 0.294966 0.606271 0.747087 0.108 Uiso 1 1 calc R U . . .
C139 C 0.2378(3) 0.5333(2) 0.6829(2) 0.0903(14) Uani 1 1 d D U . . .
H139 H 0.199461 0.521175 0.683090 0.108 Uiso 1 1 calc R U . . .
S8 S 0.51973(11) 0.53536(8) 0.88765(9) 0.1177(6) Uani 1 1 d D U . . .
N22 N 0.6338(3) 0.2594(2) 0.9246(2) 0.1071(14) Uani 1 1 d D U . . .
N23 N 0.5383(2) 0.2455(2) 0.8235(2) 0.0985(13) Uani 1 1 d D U . . .
N24 N 0.5128(2) 0.3222(2) 0.83267(19) 0.0946(12) Uani 1 1 d D U . . .
C141 C 0.6839(3) 0.2674(3) 0.9733(3) 0.123(2) Uani 1 1 d D U . . .
H141 H 0.703424 0.298717 1.003880 0.147 Uiso 1 1 calc R U . . .
C142 C 0.7099(4) 0.2326(4) 0.9825(3) 0.136(3) Uani 1 1 d D U . . .
H142 H 0.746335 0.240602 1.018638 0.164 Uiso 1 1 calc R U . . .
C143 C 0.6838(4) 0.1876(4) 0.9406(3) 0.151(3) Uani 1 1 d D U . . .
H143 H 0.701213 0.163603 0.947193 0.181 Uiso 1 1 calc R U . . .
C144 C 0.6293(4) 0.1760(3) 0.8858(3) 0.128(2) Uani 1 1 d D U . . .
C145 C 0.6071(3) 0.2145(3) 0.8796(3) 0.1073(17) Uani 1 1 d D U . . .
C146 C 0.5558(3) 0.2078(3) 0.8261(2) 0.1013(16) Uani 1 1 d D U . . .
C147 C 0.5281(3) 0.1662(3) 0.7780(3) 0.1148(19) Uani 1 1 d D U . . .
C148 C 0.5518(5) 0.1270(4) 0.7858(4) 0.141(3) Uani 1 1 d D U . . .
H148 H 0.533680 0.097297 0.754315 0.170 Uiso 1 1 calc R U . . .
C149 C 0.5989(4) 0.1330(4) 0.8371(4) 0.144(3) Uani 1 1 d D U . . .
H149 H 0.612688 0.106375 0.840781 0.173 Uiso 1 1 calc R U . . .
C150 C 0.4784(4) 0.1642(3) 0.7269(3) 0.128(2) Uani 1 1 d D U . . .
H150 H 0.456815 0.134947 0.693649 0.153 Uiso 1 1 calc R U . . .
C151 C 0.4604(3) 0.2041(3) 0.7241(3) 0.1107(18) Uani 1 1 d D U . . .
H151 H 0.427695 0.203554 0.689391 0.133 Uiso 1 1 calc R U . . .
C152 C 0.4925(3) 0.2455(2) 0.7750(2) 0.0969(15) Uani 1 1 d D U . . .
C153 C 0.4822(3) 0.2912(2) 0.7816(2) 0.0955(15) Uani 1 1 d D U . . .
H153 H 0.454085 0.298287 0.749894 0.115 Uiso 1 1 calc R U . . .
C154 C 0.5112(3) 0.3724(2) 0.8414(2) 0.0945(15) Uani 1 1 d D U . . .
C155 C 0.5135(3) 0.3882(3) 0.8915(2) 0.0994(16) Uani 1 1 d D U . . .
H155 H 0.512401 0.364340 0.916017 0.119 Uiso 1 1 calc R U . . .
C156 C 0.5174(3) 0.4385(3) 0.9038(3) 0.1049(17) Uani 1 1 d D U . . .
H156 H 0.518896 0.449408 0.937078 0.126 Uiso 1 1 calc R U . . .
C157 C 0.5192(3) 0.4738(3) 0.8683(3) 0.0990(16) Uani 1 1 d D U . . .
C158 C 0.5176(3) 0.4585(3) 0.8198(3) 0.1054(17) Uani 1 1 d D U . . .
H158 H 0.519980 0.483017 0.796062 0.126 Uiso 1 1 calc R U . . .
C159 C 0.5124(3) 0.4070(3) 0.8060(2) 0.1003(16) Uani 1 1 d D U . . .
H159 H 0.509732 0.395920 0.772025 0.120 Uiso 1 1 calc R U . . .
S9 S 0.78582(10) 0.64450(10) 0.95811(8) 0.1201(6) Uani 1 1 d D U . . .
N25 N 1.1371(3) 0.7662(3) 0.9040(3) 0.136(2) Uani 1 1 d D U . . .
N26 N 1.0394(3) 0.6621(3) 0.8555(2) 0.1207(18) Uani 1 1 d D U . . .
N27 N 0.9616(2) 0.6458(2) 0.8876(2) 0.1030(14) Uani 1 1 d D U . . .
C161 C 1.1848(4) 0.8196(5) 0.9270(4) 0.169(3) Uani 1 1 d D U . . .
H161 H 1.184081 0.844224 0.950297 0.203 Uiso 1 1 calc R U . . .
C162 C 1.2365(6) 0.8413(6) 0.9184(6) 0.213(5) Uani 1 1 d D U . . .
H162 H 1.272146 0.878845 0.937647 0.255 Uiso 1 1 calc R U . . .
C163 C 1.2330(6) 0.8061(6) 0.8814(6) 0.224(5) Uani 1 1 d D U . . .
H163 H 1.263956 0.821942 0.870840 0.269 Uiso 1 1 calc R U . . .
C164 C 1.1867(5) 0.7474(5) 0.8570(4) 0.179(3) Uani 1 1 d D U . . .
C165 C 1.1362(4) 0.7310(4) 0.8680(4) 0.150(3) Uani 1 1 d D U . . .
C166 C 1.0848(4) 0.6757(4) 0.8423(3) 0.136(2) Uani 1 1 d D U . . .
C167 C 1.0794(5) 0.6377(5) 0.8048(3) 0.159(3) Uani 1 1 d D U . . .
C168 C 1.1317(5) 0.6557(6) 0.7950(4) 0.182(4) Uani 1 1 d D U . . .
H168 H 1.130943 0.629882 0.771681 0.218 Uiso 1 1 calc R U . . .
C169 C 1.1808(6) 0.7089(6) 0.8191(5) 0.195(4) Uani 1 1 d D U . . .
H169 H 1.213106 0.721114 0.810079 0.234 Uiso 1 1 calc R U . . .
C170 C 1.0232(5) 0.5848(5) 0.7789(4) 0.169(3) Uani 1 1 d D U . . .
H170 H 1.018691 0.556584 0.754830 0.202 Uiso 1 1 calc R U . . .
C171 C 0.9747(4) 0.5729(4) 0.7876(3) 0.157(3) Uani 1 1 d D U . . .
H171 H 0.934136 0.538959 0.765469 0.189 Uiso 1 1 calc R U . . .
C172 C 0.9853(4) 0.6114(4) 0.8296(3) 0.130(2) Uani 1 1 d D U . . .
C173 C 0.9413(3) 0.6053(3) 0.8470(3) 0.116(2) Uani 1 1 d D U . . .
H173 H 0.899276 0.572835 0.829308 0.140 Uiso 1 1 calc R U . . .
C174 C 0.9171(3) 0.6435(3) 0.9027(2) 0.0976(15) Uani 1 1 d D U . . .
C175 C 0.8509(3) 0.6187(3) 0.8616(3) 0.1003(16) Uani 1 1 d D U . . .
H175 H 0.834243 0.600981 0.823623 0.120 Uiso 1 1 calc R U . . .
C176 C 0.8102(3) 0.6202(3) 0.8769(3) 0.0997(16) Uani 1 1 d D U . . .
H176 H 0.765455 0.603697 0.849230 0.120 Uiso 1 1 calc R U . . .
C177 C 0.8344(3) 0.6456(3) 0.9321(2) 0.1021(16) Uani 1 1 d D U . . .
C178 C 0.9007(3) 0.6725(3) 0.9723(3) 0.1115(19) Uani 1 1 d D U . . .
H178 H 0.917993 0.692359 1.009673 0.134 Uiso 1 1 calc R U . . .
C179 C 0.9409(3) 0.6699(3) 0.9569(3) 0.1106(19) Uani 1 1 d D U . . .
H179 H 0.985650 0.686767 0.984564 0.133 Uiso 1 1 calc R U . . .
S10 S 0.84731(8) 0.84512(8) 0.88453(7) 0.1079(5) Uani 1 1 d D U . . .
N28 N 0.8420(3) 1.0468(2) 0.6082(2) 0.1143(16) Uani 1 1 d D U . . .
N29 N 0.8583(3) 0.9602(2) 0.6042(2) 0.1159(16) Uani 1 1 d D U . . .
N30 N 0.8687(3) 0.9238(2) 0.6923(2) 0.1179(17) Uani 1 1 d D U . . .
C181 C 0.8343(3) 1.0899(3) 0.6112(3) 0.115(2) Uani 1 1 d D U . . .
H181 H 0.836672 1.103503 0.644069 0.139 Uiso 1 1 calc R U . . .
C182 C 0.8228(3) 1.1169(3) 0.5681(3) 0.123(2) Uani 1 1 d D U . . .
H182 H 0.814967 1.146739 0.570797 0.147 Uiso 1 1 calc R U . . .
C183 C 0.8230(3) 1.1002(3) 0.5225(3) 0.122(2) Uani 1 1 d D U . . .
H183 H 0.816289 1.119199 0.493693 0.147 Uiso 1 1 calc R U . . .
C184 C 0.8330(3) 1.0543(3) 0.5167(3) 0.1156(19) Uani 1 1 d D U . . .
C185 C 0.8418(3) 1.0285(2) 0.5623(3) 0.1101(18) Uani 1 1 d D U . . .
C186 C 0.8508(3) 0.9824(3) 0.5603(3) 0.1074(17) Uani 1 1 d D U . . .
C187 C 0.8494(4) 0.9594(3) 0.5140(3) 0.126(2) Uani 1 1 d D U . . .
C188 C 0.8405(4) 0.9869(3) 0.4691(3) 0.128(2) Uani 1 1 d D U . . .
H188 H 0.840589 0.973458 0.437670 0.154 Uiso 1 1 calc R U . . .
C189 C 0.8321(3) 1.0316(3) 0.4708(3) 0.126(2) Uani 1 1 d D U . . .
H189 H 0.825263 1.047967 0.439940 0.151 Uiso 1 1 calc R U . . .
C190 C 0.8559(4) 0.9122(3) 0.5153(3) 0.134(2) Uani 1 1 d D U . . .
H190 H 0.855351 0.895765 0.484858 0.161 Uiso 1 1 calc R U . . .
C191 C 0.8632(4) 0.8885(3) 0.5611(3) 0.138(2) Uani 1 1 d D U . . .
H191 H 0.867381 0.856147 0.562038 0.166 Uiso 1 1 calc R U . . .
C192 C 0.8641(4) 0.9145(3) 0.6058(3) 0.118(2) Uani 1 1 d D U . . .
C193 C 0.8672(4) 0.8947(3) 0.6553(3) 0.121(2) Uani 1 1 d D U . . .
H193 H 0.868132 0.860958 0.659887 0.145 Uiso 1 1 calc R U . . .
C194 C 0.8637(3) 0.9032(3) 0.7374(3) 0.1085(17) Uani 1 1 d D U . . .
C195 C 0.8993(4) 0.9418(3) 0.7911(3) 0.118(2) Uani 1 1 d D U . . .
H195 H 0.927994 0.980534 0.797472 0.142 Uiso 1 1 calc R U . . .
C196 C 0.8918(3) 0.9225(3) 0.8341(3) 0.1109(18) Uani 1 1 d D U . . .
H196 H 0.915340 0.948180 0.870302 0.133 Uiso 1 1 calc R U . . .
C197 C 0.8501(3) 0.8656(3) 0.8249(2) 0.0991(15) Uani 1 1 d D U . . .
C198 C 0.8143(3) 0.8282(3) 0.7720(2) 0.1016(16) Uani 1 1 d D U . . .
H198 H 0.784226 0.789874 0.765439 0.122 Uiso 1 1 calc R U . . .
C199 C 0.8223(3) 0.8467(3) 0.7278(2) 0.1014(16) Uani 1 1 d D U . . .
H199 H 0.799635 0.820692 0.691917 0.122 Uiso 1 1 calc R U . . .
C201 C 0.4130(3) 0.5587(3) 0.5877(3) 0.0940(15) Uani 1 1 d . U . . .
C202 C 0.4093(3) 0.5133(3) 0.6109(2) 0.0948(15) Uani 1 1 d . U . . .
H202 H 0.367949 0.481319 0.597862 0.114 Uiso 1 1 calc R U . . .
C203 C 0.4656(3) 0.5132(3) 0.6536(2) 0.0895(14) Uani 1 1 d . U . . .
C204 C 0.4739(3) 0.4660(3) 0.6702(2) 0.0952(15) Uani 1 1 d . U . . .
C205 C 0.5349(3) 0.4711(3) 0.6970(2) 0.0940(15) Uani 1 1 d . U . . .
H205 H 0.538446 0.439123 0.705830 0.113 Uiso 1 1 calc R U . . .
C206 C 0.5929(3) 0.5243(3) 0.7117(2) 0.0940(14) Uani 1 1 d . U . . .
C207 C 0.6537(3) 0.5336(3) 0.7233(3) 0.1015(16) Uani 1 1 d . U . . .
C208 C 0.6952(3) 0.5827(3) 0.7163(2) 0.1004(16) Uani 1 1 d . U . . .
H208 H 0.734900 0.587774 0.723206 0.120 Uiso 1 1 calc R U . . .
C209 C 0.6794(3) 0.6255(3) 0.6988(2) 0.0936(15) Uani 1 1 d . U . . .
C210 C 0.7026(3) 0.6676(3) 0.6718(2) 0.0976(15) Uani 1 1 d . U . . .
C211 C 0.6693(3) 0.6928(3) 0.6418(2) 0.0952(15) Uani 1 1 d . U . . .
H211 H 0.687087 0.720804 0.625763 0.114 Uiso 1 1 calc R U . . .
C212 C 0.6082(3) 0.6782(3) 0.6339(2) 0.0961(15) Uani 1 1 d . U . . .
C213 C 0.5552(3) 0.6846(3) 0.5902(2) 0.0975(15) Uani 1 1 d . U . . .
C214 C 0.4921(3) 0.6507(3) 0.5770(3) 0.0996(16) Uani 1 1 d . U . . .
H214 H 0.459067 0.655404 0.547864 0.120 Uiso 1 1 calc R U . . .
C215 C 0.4750(3) 0.6089(3) 0.6059(2) 0.0911(14) Uani 1 1 d . U . . .
C216 C 0.5267(3) 0.6102(3) 0.6525(2) 0.0895(14) Uani 1 1 d . U . . .
C217 C 0.5223(3) 0.5637(3) 0.6752(2) 0.0889(13) Uani 1 1 d . U . . .
C218 C 0.5842(3) 0.5686(3) 0.7038(2) 0.0874(13) Uani 1 1 d . U . . .
C219 C 0.6276(3) 0.6192(3) 0.6980(2) 0.0888(14) Uani 1 1 d . U . . .
C220 C 0.5907(3) 0.6436(3) 0.6661(2) 0.0899(14) Uani 1 1 d . U . . .
C221 C 0.6320(3) 0.8010(3) 0.7753(2) 0.0937(15) Uani 1 1 d . U . . .
C222 C 0.5795(3) 0.7442(2) 0.7640(2) 0.0903(14) Uani 1 1 d . U . . .
C223 C 0.5180(3) 0.7267(3) 0.7579(2) 0.0929(14) Uani 1 1 d . U . . .
H223 H 0.500183 0.750338 0.747181 0.112 Uiso 1 1 calc R U . . .
C224 C 0.4845(3) 0.6769(3) 0.7672(2) 0.0928(14) Uani 1 1 d . U . . .
C225 C 0.5094(3) 0.6386(2) 0.7850(2) 0.0940(14) Uani 1 1 d . U . . .
C226 C 0.4945(3) 0.5959(3) 0.8129(3) 0.1009(16) Uani 1 1 d . U . . .
H226 H 0.454369 0.579531 0.810598 0.121 Uiso 1 1 calc R U . . .
C227 C 0.5369(3) 0.5777(3) 0.8432(3) 0.0993(16) Uani 1 1 d . U . . .
C228 C 0.5998(3) 0.6006(3) 0.8481(3) 0.1011(16) Uani 1 1 d . U . . .
C229 C 0.6571(4) 0.6016(3) 0.8890(3) 0.1078(17) Uani 1 1 d . U . . .
H229 H 0.653997 0.574968 0.910636 0.129 Uiso 1 1 calc R U . . .
C230 C 0.7171(3) 0.6397(3) 0.8986(3) 0.1028(16) Uani 1 1 d . U . . .
C231 C 0.7238(3) 0.6826(3) 0.8665(3) 0.0974(15) Uani 1 1 d . U . . .
C232 C 0.7803(3) 0.7360(3) 0.8802(2) 0.0964(15) Uani 1 1 d . U . . .
H232 H 0.821947 0.742155 0.906891 0.116 Uiso 1 1 calc R U . . .
C233 C 0.7755(3) 0.7783(3) 0.8556(2) 0.0951(15) Uani 1 1 d . U . . .
C234 C 0.7126(3) 0.7715(3) 0.8155(2) 0.0915(14) Uani 1 1 d . U . . .
C235 C 0.6946(3) 0.8133(3) 0.7990(2) 0.0936(15) Uani 1 1 d . U . . .
H235 H 0.726855 0.850243 0.804589 0.112 Uiso 1 1 calc R U . . .
C236 C 0.5968(3) 0.7043(3) 0.7714(2) 0.0877(13) Uani 1 1 d . U . . .
C237 C 0.5624(3) 0.6522(3) 0.7816(2) 0.0923(14) Uani 1 1 d . U . . .
C238 C 0.6060(3) 0.6341(3) 0.8129(2) 0.0950(14) Uani 1 1 d . U . . .
C239 C 0.6687(3) 0.6742(3) 0.8229(2) 0.0954(15) Uani 1 1 d . U . . .
C240 C 0.6633(3) 0.7181(3) 0.7975(2) 0.0907(14) Uani 1 1 d . U . . .
C301 C -0.0575(3) 0.4594(3) 0.4519(3) 0.1063(17) Uani 1 1 d D U . . .
C302 C -0.1156(4) 0.4154(3) 0.4008(3) 0.118(2) Uani 1 1 d D U . . .
C303 C -0.1127(5) 0.3920(3) 0.3610(3) 0.144(3) Uani 1 1 d D U . . .
H303 H -0.151620 0.363505 0.328335 0.173 Uiso 1 1 calc R U . . .
C304 C -0.0540(5) 0.4083(4) 0.3660(3) 0.147(3) Uani 1 1 d D U . . .
H304 H -0.053639 0.390789 0.336780 0.177 Uiso 1 1 calc R U . . .
C305 C 0.0047(4) 0.4502(3) 0.4138(3) 0.122(2) Uani 1 1 d D U . . .
C306 C 0.0028(3) 0.4756(3) 0.4575(3) 0.0995(15) Uani 1 1 d D U . . .
C307 C 0.0610(3) 0.5166(3) 0.5066(3) 0.0996(16) Uani 1 1 d D U . . .
C308 C 0.1202(3) 0.5340(3) 0.5117(3) 0.1149(18) Uani 1 1 d D U . . .
C309 C 0.1226(4) 0.5097(4) 0.4686(4) 0.131(2) Uani 1 1 d D U . . .
H309 H 0.162905 0.521536 0.472423 0.158 Uiso 1 1 calc R U . . .
C310 C 0.0647(5) 0.4677(4) 0.4200(4) 0.137(2) Uani 1 1 d D U . . .
H310 H 0.066272 0.451044 0.391132 0.164 Uiso 1 1 calc R U . . .
C311 C 0.1779(3) 0.5760(3) 0.5604(4) 0.130(2) Uani 1 1 d D U . . .
H311 H 0.218356 0.587600 0.564686 0.156 Uiso 1 1 calc R U . . .
C312 C 0.1751(4) 0.5996(3) 0.6009(4) 0.140(3) Uani 1 1 d D U . . .
H312 H 0.214749 0.628216 0.632940 0.168 Uiso 1 1 calc R U . . .
C331 C 0.5163(5) 0.9590(4) 0.5070(6) 0.182(4) Uani 1 1 d D U . . .
C332 C 0.5357(6) 0.9164(5) 0.5117(6) 0.202(4) Uani 1 1 d D U . . .
C333 C 0.5187(5) 0.8824(5) 0.4660(7) 0.198(4) Uani 1 1 d D U . . .
H333 H 0.529931 0.854031 0.470787 0.238 Uiso 1 1 calc R U . . .
C334 C 0.4848(6) 0.8863(5) 0.4107(6) 0.215(5) Uani 1 1 d D U . . .
H334 H 0.476364 0.862676 0.379505 0.258 Uiso 1 1 calc R U . . .
C335 C 0.4631(6) 0.9251(5) 0.4013(6) 0.217(4) Uani 1 1 d D U . . .
C336 C 0.4824(5) 0.9631(4) 0.4510(5) 0.200(4) Uani 1 1 d D U . . .
C337 C 0.4651(5) 1.0051(5) 0.4439(5) 0.192(4) Uani 1 1 d D U . . .
C338 C 0.4302(7) 1.0098(6) 0.3897(6) 0.241(5) Uani 1 1 d D U . . .
C339 C 0.4144(6) 0.9756(6) 0.3408(6) 0.246(5) Uani 1 1 d D U . . .
H339 H 0.392246 0.980235 0.304279 0.295 Uiso 1 1 calc R U . . .
C340 C 0.4325(8) 0.9340(7) 0.3481(6) 0.260(6) Uani 1 1 d D U . . .
H340 H 0.423706 0.911605 0.315795 0.312 Uiso 1 1 calc R U . . .
C341 C 0.4128(6) 1.0513(6) 0.3861(7) 0.229(5) Uani 1 1 d D U . . .
H341 H 0.388240 1.056803 0.350882 0.275 Uiso 1 1 calc R U . . .
C342 C 0.4338(6) 1.0829(6) 0.4369(7) 0.206(5) Uani 1 1 d D U . . .
H342 H 0.422848 1.111444 0.432619 0.247 Uiso 1 1 calc R U . . .
B1 B 0.6595(5) 0.8730(4) 0.4290(4) 0.120(2) Uani 1 1 d . U . . .
F1 F 0.6026(2) 0.8708(2) 0.4136(2) 0.1595(17) Uani 1 1 d . U . . .
F2 F 0.6732(2) 0.88796(19) 0.38822(18) 0.1471(16) Uani 1 1 d . U . . .
F3 F 0.7077(2) 0.9172(2) 0.47947(17) 0.1480(16) Uani 1 1 d . U . . .
F4 F 0.6535(3) 0.8234(2) 0.4348(3) 0.1721(19) Uani 1 1 d . U . . .
B2 B 0.1800(5) 0.9127(4) 0.6620(4) 0.141(3) Uani 1 1 d D U . . .
F5 F 0.1585(9) 0.9488(7) 0.6392(6) 0.193(5) Uani 0.620(19) 1 d D U P A 1
F6 F 0.1371(9) 0.8755(9) 0.6737(10) 0.229(8) Uani 0.620(19) 1 d D U P A 1
F7 F 0.1804(10) 0.8857(8) 0.6210(7) 0.205(7) Uani 0.620(19) 1 d D U P A 1
F8 F 0.2415(6) 0.9421(8) 0.7087(6) 0.192(6) Uani 0.620(19) 1 d D U P A 1
F8' F 0.2080(17) 0.9699(6) 0.6716(14) 0.252(10) Uani 0.380(19) 1 d D U P A 2
F6' F 0.2234(13) 0.9064(14) 0.7120(8) 0.191(8) Uani 0.380(19) 1 d D U P A 2
F5' F 0.1240(10) 0.8892(13) 0.6610(12) 0.191(9) Uani 0.380(19) 1 d D U P A 2
F7' F 0.1750(8) 0.8846(7) 0.6187(6) 0.110(4) Uani 0.380(19) 1 d D U P A 2
B3 B 0.2981(4) 0.7246(4) 0.7679(3) 0.114(2) Uani 1 1 d D U . . .
F9 F 0.2767(7) 0.6788(6) 0.7859(8) 0.136(5) Uani 0.51(2) 1 d D U P B 1
F10 F 0.2826(9) 0.7631(6) 0.7775(9) 0.150(5) Uani 0.51(2) 1 d D U P B 1
F11 F 0.2841(11) 0.7139(11) 0.7138(6) 0.164(7) Uani 0.51(2) 1 d D U P B 1
F12 F 0.3672(4) 0.7563(7) 0.8008(7) 0.155(5) Uani 0.51(2) 1 d D U P B 1
F9' F 0.2774(12) 0.6754(7) 0.7820(9) 0.178(8) Uani 0.49(2) 1 d D U P B 2
F10' F 0.2475(10) 0.7357(10) 0.7433(8) 0.148(6) Uani 0.49(2) 1 d D U P B 2
F11' F 0.3459(13) 0.7669(7) 0.8138(6) 0.233(10) Uani 0.49(2) 1 d D U P B 2
F12' F 0.3084(10) 0.7142(8) 0.7271(8) 0.134(5) Uani 0.49(2) 1 d D U P B 2
B4 B 0.8370(4) 0.4193(4) 0.6638(4) 0.141(3) Uani 1 1 d D U . . .
F13 F 0.8362(5) 0.3866(6) 0.6274(5) 0.130(4) Uani 0.567(14) 1 d D U P C 1
F14 F 0.8979(4) 0.4635(6) 0.7036(6) 0.184(6) Uani 0.567(14) 1 d D U P C 1
F15 F 0.7992(6) 0.4424(5) 0.6380(4) 0.155(4) Uani 0.567(14) 1 d D U P C 1
F16 F 0.8146(8) 0.3930(6) 0.6985(5) 0.202(5) Uani 0.567(14) 1 d D U P C 1
F15' F 0.8735(8) 0.4146(8) 0.7156(4) 0.171(6) Uani 0.433(14) 1 d D U P C 2
F16' F 0.8763(9) 0.4669(6) 0.6560(8) 0.176(6) Uani 0.433(14) 1 d D U P C 2
F14' F 0.7772(7) 0.4046(14) 0.6424(10) 0.276(11) Uani 0.433(14) 1 d D U P C 2
F13' F 0.8306(14) 0.3756(10) 0.6304(10) 0.227(11) Uani 0.433(14) 1 d D U P C 2
B5 B 0.9447(7) 0.4155(6) 0.8631(6) 0.043(3) Uiso 0.25 1 d D U P D 1
F17 F 0.8801(8) 0.3718(8) 0.8349(9) 0.169(7) Uiso 0.25 1 d D U P D 1
F18 F 0.9486(13) 0.4633(9) 0.8471(11) 0.196(9) Uiso 0.25 1 d D U P D 1
F19 F 0.9748(9) 0.4285(8) 0.9217(6) 0.130(6) Uiso 0.25 1 d D U P D 1
F20 F 0.9762(9) 0.4006(7) 0.8429(7) 0.137(5) Uiso 0.25 1 d D U P D 1
B5' B 0.9191(9) 0.4253(8) 0.8566(8) 0.057(5) Uiso 0.2 1 d D U P E 2
F20' F 0.8550(10) 0.3833(9) 0.8313(10) 0.153(8) Uiso 0.2 1 d D U P E 2
F18' F 0.9439(12) 0.4123(10) 0.8298(10) 0.152(7) Uiso 0.2 1 d D U P E 2
F19' F 0.9516(13) 0.4342(11) 0.9143(8) 0.158(9) Uiso 0.2 1 d D U P E 2
F17' F 0.9207(15) 0.4754(9) 0.8457(12) 0.182(10) Uiso 0.2 1 d D U P E 2
B6 B 0.6598(5) 0.2671(5) 0.7454(4) 0.126(3) Uani 1 1 d . U . . .
F21 F 0.6467(2) 0.2694(2) 0.78564(18) 0.1371(14) Uani 1 1 d . U . . .
F22 F 0.6444(4) 0.2926(4) 0.7067(3) 0.207(3) Uani 1 1 d . U . . .
F23 F 0.6490(4) 0.2155(3) 0.7274(3) 0.194(2) Uani 1 1 d . U . . .
F24 F 0.7250(3) 0.2965(4) 0.7706(3) 0.227(3) Uani 1 1 d . U . . .
B7 B 0.8559(5) 0.4547(5) 1.0816(5) 0.176(4) Uani 1 1 d D U . . .
F25 F 0.8939(6) 0.4707(5) 1.0572(6) 0.188(5) Uani 0.612(13) 1 d D U P F 1
F26 F 0.8005(8) 0.4039(7) 1.0469(7) 0.201(8) Uani 0.612(13) 1 d D U P F 1
F27 F 0.8835(9) 0.4572(9) 1.1347(5) 0.236(7) Uani 0.612(13) 1 d D U P F 1
F28 F 0.8329(5) 0.4943(4) 1.0729(4) 0.161(3) Uani 0.612(13) 1 d D U P F 1
F25' F 0.9131(7) 0.4518(8) 1.0981(8) 0.186(7) Uani 0.388(13) 1 d D U P F 2
F26' F 0.8840(12) 0.5092(7) 1.1065(10) 0.217(7) Uani 0.388(13) 1 d D U P F 2
F28' F 0.8521(10) 0.4372(10) 1.1297(7) 0.180(6) Uani 0.388(13) 1 d D U P F 2
F27' F 0.8051(10) 0.4199(9) 1.0352(8) 0.156(7) Uani 0.388(13) 1 d D U P F 2
B8 B 0.2323(7) 0.3122(7) 0.8174(6) 0.165(6) Uani 0.5 1 d D U P G 1
F30 F 0.2065(4) 0.2824(5) 0.7654(5) 0.180(4) Uani 0.5 1 d D U P G 1
F31 F 0.2380(7) 0.2793(5) 0.8539(6) 0.227(8) Uani 0.5 1 d D U P G 1
F32 F 0.1954(9) 0.3333(8) 0.8145(6) 0.220(5) Uani 0.5 1 d D U P G 1
F29 F 0.2908(6) 0.3552(7) 0.8285(7) 0.269(8) Uani 0.5 1 d D U P G 1
B8' B 0.2160(12) 0.3091(11) 0.8442(13) 0.149(14) Uiso 0.15 1 d D U P H 2
F31' F 0.211(2) 0.3032(18) 0.8905(14) 0.225(17) Uiso 0.15 1 d D U P H 2
F32' F 0.2609(14) 0.2951(14) 0.8522(14) 0.120(9) Uiso 0.15 1 d D U P H 2
F30' F 0.2386(11) 0.3640(9) 0.8417(10) 0.098(6) Uiso 0.15 1 d D U P H 2
F29' F 0.1545(10) 0.2726(10) 0.8006(9) 0.110(6) Uiso 0.15 1 d D U P H 2
B9 B 0.9866(5) 0.6828(5) 0.6892(4) 0.144(3) Uani 0.85 1 d D U P . .
F33 F 0.9995(11) 0.6534(9) 0.6641(9) 0.182(7) Uani 0.45 1 d D U P I 1
F34 F 0.9357(9) 0.6867(10) 0.6491(8) 0.172(7) Uani 0.45 1 d D U P I 1
F35 F 0.9643(8) 0.6516(9) 0.7206(7) 0.201(6) Uani 0.45 1 d D U P I 1
F36 F 1.0374(8) 0.7344(7) 0.7243(8) 0.225(8) Uani 0.45 1 d D U P I 1
F33' F 1.0238(9) 0.6874(10) 0.6695(8) 0.176(7) Uani 0.4 1 d D U P I 2
F35' F 1.0210(10) 0.7076(8) 0.7443(4) 0.155(5) Uani 0.4 1 d D U P I 2
F34' F 0.9503(14) 0.7052(14) 0.6627(10) 0.200(9) Uani 0.4 1 d D U P I 2
F36' F 0.9483(10) 0.6218(7) 0.6716(9) 0.239(8) Uani 0.4 1 d D U P I 2
B10 B 0.7892(7) 0.9826(7) 0.8518(7) 0.131(4) Uani 0.65 1 d . U P . .
F38 F 0.7508(4) 1.0093(4) 0.8178(4) 0.192(4) Uani 0.65 1 d . U P . .
F39 F 0.8522(4) 1.0286(3) 0.8880(3) 0.166(3) Uani 0.65 1 d . U P . .
F40 F 0.7872(3) 0.9525(2) 0.8143(2) 0.1129(15) Uani 0.65 1 d . U P . .
F37 F 0.7627(4) 0.9544(5) 0.8789(3) 0.200(4) Uani 0.65 1 d . U P . .
B11 B 1.0531(8) 0.7298(7) 1.1105(7) 0.120(3) Uani 0.6 1 d . U P J 1
F42 F 1.0598(3) 0.6980(4) 1.0810(3) 0.134(2) Uani 0.6 1 d . U P J 1
F43 F 1.1040(5) 0.7505(4) 1.1665(3) 0.171(3) Uani 0.6 1 d . U P J 1
F44 F 1.0480(4) 0.7694(4) 1.0850(3) 0.140(2) Uani 0.6 1 d . U P J 1
F41 F 0.9952(4) 0.7004(6) 1.1085(4) 0.208(5) Uani 0.6 1 d . U P J 1
B11' B 1.0674(11) 0.7190(10) 1.1248(10) 0.107(5) Uiso 0.2 1 d D U P K 2
F43' F 1.0167(10) 0.6675(8) 1.0903(8) 0.128(6) Uiso 0.2 1 d D U P K 2
F42' F 1.0597(12) 0.7343(10) 1.1667(9) 0.134(7) Uiso 0.2 1 d D U P K 2
F41' F 1.1246(10) 0.7224(10) 1.1500(10) 0.150(7) Uiso 0.2 1 d D U P K 2
F44' F 1.0657(12) 0.7533(11) 1.0897(10) 0.123(8) Uiso 0.2 1 d D U P K 2
B12 B 0.7104(7) 0.5401(7) 1.0357(6) 0.076(5) Uiso 0.3 1 d D U P L 1
F46 F 0.7649(6) 0.5330(5) 1.0573(5) 0.117(3) Uiso 0.3 1 d D U P L 1
F47 F 0.7427(9) 0.5991(6) 1.0558(8) 0.181(6) Uiso 0.3 1 d D U P L 1
F48 F 0.6773(7) 0.5236(6) 0.9823(6) 0.142(5) Uiso 0.3 1 d D U P L 1
F45 F 0.6791(7) 0.5163(6) 1.0607(6) 0.138(4) Uiso 0.3 1 d D U P L 1
B13 B 0.1415(10) 0.2076(9) 0.5277(9) 0.136(10) Uiso 0.3 1 d D U P M 1
F52 F 0.1245(10) 0.1600(8) 0.5454(9) 0.188(7) Uiso 0.3 1 d D U P M 1
F49 F 0.0968(7) 0.1906(6) 0.4724(6) 0.136(4) Uiso 0.3 1 d D U P M 1
F50 F 0.1417(7) 0.2447(6) 0.5597(6) 0.134(4) Uiso 0.3 1 d D U P M 1
F51 F 0.2008(6) 0.2273(5) 0.5360(5) 0.115(3) Uiso 0.3 1 d D U P M 1
N26S N 0.1527(7) 0.2188(7) 0.5449(6) 0.108(4) Uiso 0.4 1 d D U P N 2
C51S C 0.1526(7) 0.2127(6) 0.5862(6) 0.115(4) Uiso 0.5 1 d D U P N 2
C52S C 0.1617(10) 0.2030(9) 0.6408(7) 0.159(6) Uiso 0.5 1 d D U P N 2
N26A N 0.164(3) 0.185(2) 0.6785(19) 0.124(17) Uiso 0.1 1 d D U P N 2
N1S N 0.4233(5) 0.2963(4) 0.9393(4) 0.181(3) Uani 1 1 d D U . . .
C1S C 0.3716(6) 0.2580(6) 0.9168(5) 0.172(4) Uani 1 1 d D U . . .
C2S C 0.3078(6) 0.2072(6) 0.8851(7) 0.244(7) Uani 1 1 d D U . . .
H2S1 H 0.280318 0.209085 0.897217 0.366 Uiso 1 1 calc R U . . .
H2S2 H 0.311758 0.173995 0.892222 0.366 Uiso 1 1 calc R U . . .
H2S3 H 0.288434 0.204318 0.844384 0.366 Uiso 1 1 calc R U . . .
N2S N 0.3949(10) 0.0699(9) 0.7870(9) 0.196(7) Uiso 0.5 1 d D U P O 1
C3S C 0.3533(11) 0.0775(10) 0.7541(10) 0.179(7) Uiso 0.5 1 d D U P O 1
C4S C 0.3035(12) 0.0841(11) 0.7076(10) 0.196(9) Uiso 0.5 1 d D U P O 1
N2A N 0.530(3) 0.112(2) 0.944(2) 0.239(17) Uiso 0.25 1 d D U P P 3
C3A C 0.488(3) 0.079(3) 0.900(3) 0.25(2) Uiso 0.25 1 d D U P P 3
C4A C 0.437(3) 0.058(3) 0.838(3) 0.25(2) Uiso 0.25 1 d D U P P 3
N3S N 1.0232(7) 0.9266(6) 0.9502(6) 0.128(4) Uiso 0.5 1 d D U P Q 1
C5S C 1.0569(11) 0.9744(8) 0.9762(10) 0.160(7) Uiso 0.5 1 d D U P Q 1
C6S C 1.1112(12) 1.0326(8) 1.0036(11) 0.197(8) Uiso 0.5 1 d D U P Q 1
N3A N 1.0574(15) 0.9427(12) 0.9445(12) 0.141(8) Uiso 0.25 1 d D U P R 2
C5A C 1.0801(17) 0.9871(13) 0.9745(14) 0.121(8) Uiso 0.25 1 d D U P R 2
C6A C 1.0721(16) 1.0212(12) 1.0096(12) 0.124(8) Uiso 0.25 1 d D U P R 2
N4S N 1.1146(4) 0.7260(3) 0.5624(3) 0.160(3) Uani 1 1 d D U . . .
C7S C 1.1265(4) 0.7384(4) 0.6066(4) 0.138(3) Uani 1 1 d D U . . .
C8S C 1.1409(5) 0.7572(4) 0.6637(3) 0.154(3) Uani 1 1 d D U . . .
H8S1 H 1.164540 0.798513 0.676113 0.231 Uiso 1 1 calc R U . . .
H8S2 H 1.167279 0.743297 0.690316 0.231 Uiso 1 1 calc R U . . .
H8S3 H 1.100425 0.742174 0.662768 0.231 Uiso 1 1 calc R U . . .
N5S N 0.2409(5) 0.8777(5) 0.3434(4) 0.216(4) Uani 1 1 d D U . . .
C9S C 0.2477(6) 0.8642(6) 0.3087(5) 0.191(4) Uani 1 1 d D U . . .
C10S C 0.2588(6) 0.8494(5) 0.2658(5) 0.206(5) Uani 1 1 d D U . . .
H10A H 0.249427 0.870006 0.237348 0.308 Uiso 1 1 calc R U . . .
H10B H 0.230493 0.808671 0.247376 0.308 Uiso 1 1 calc R U . . .
H10C H 0.303975 0.859398 0.284019 0.308 Uiso 1 1 calc R U . . .
N6S N 0.7524(5) 0.5982(4) 0.4835(4) 0.197(4) Uani 1 1 d D U . . .
C11S C 0.7817(5) 0.6413(5) 0.5143(4) 0.150(3) Uani 1 1 d D U . . .
C12S C 0.8206(5) 0.6973(5) 0.5557(4) 0.170(3) Uani 1 1 d D U . . .
H12A H 0.855734 0.698263 0.590579 0.255 Uiso 1 1 calc R U . . .
H12B H 0.793133 0.704069 0.564361 0.255 Uiso 1 1 calc R U . . .
H12C H 0.838816 0.726622 0.539409 0.255 Uiso 1 1 calc R U . . .
N7S N 0.6023(3) 0.3114(3) 0.5421(3) 0.131(2) Uani 1 1 d D U . . .
C13S C 0.6314(4) 0.3459(4) 0.5836(4) 0.130(2) Uani 1 1 d D U . . .
C14S C 0.6703(5) 0.3844(5) 0.6394(4) 0.187(4) Uani 1 1 d D U . . .
H14A H 0.656042 0.365505 0.663960 0.280 Uiso 1 1 calc R U . . .
H14B H 0.665437 0.417564 0.636755 0.280 Uiso 1 1 calc R U . . .
H14C H 0.715684 0.396265 0.655550 0.280 Uiso 1 1 calc R U . . .
N8S N 0.5030(4) 0.3322(3) 0.6815(3) 0.153(2) Uani 1 1 d D U . . .
C15S C 0.5025(3) 0.3055(3) 0.6497(3) 0.116(2) Uani 1 1 d D U . . .
C16S C 0.5028(4) 0.2692(4) 0.6120(3) 0.141(3) Uani 1 1 d D U . . .
H16A H 0.536526 0.260331 0.634401 0.211 Uiso 1 1 calc R U . . .
H16B H 0.511532 0.288724 0.585126 0.211 Uiso 1 1 calc R U . . .
H16C H 0.460715 0.234239 0.591041 0.211 Uiso 1 1 calc R U . . .
N9S N 0.8172(3) 0.5588(3) 0.7210(3) 0.143(2) Uani 1 1 d D U . . .
C17S C 0.8159(4) 0.5576(4) 0.6798(3) 0.122(2) Uani 1 1 d D U . . .
C18S C 0.8130(6) 0.5544(5) 0.6255(4) 0.182(4) Uani 1 1 d D U . . .
N10S N 0.3436(12) 0.2251(9) 0.7717(11) 0.226(9) Uiso 0.5 1 d D U P . .
C19S C 0.3444(13) 0.2679(9) 0.7752(11) 0.190(8) Uiso 0.5 1 d D U P . .
C20S C 0.3426(8) 0.3184(7) 0.7793(7) 0.132(5) Uiso 0.5 1 d D U P . .
N11S N 0.9997(8) 0.8858(7) 0.8121(7) 0.142(5) Uiso 0.5 1 d D U P S 1
C21S C 1.0502(10) 0.8859(10) 0.8386(10) 0.185(8) Uiso 0.5 1 d D U P S 1
C22S C 1.1113(9) 0.8901(9) 0.8699(9) 0.163(6) Uiso 0.5 1 d D U P S 1
N11A N 1.0274(16) 0.9571(12) 0.7593(14) 0.163(10) Uiso 0.25 1 d D U P T 2
C21A C 1.0095(16) 0.9231(12) 0.7823(13) 0.131(9) Uiso 0.25 1 d D U P T 2
C22A C 0.976(2) 0.8676(15) 0.790(2) 0.148(13) Uiso 0.25 1 d D U P T 2
C24S C 1.1484(15) 1.0508(16) 0.8702(16) 0.267(14) Uiso 0.5 1 d D U P . .
C23S C 1.0997(11) 1.0602(10) 0.8696(10) 0.180(8) Uiso 0.5 1 d D U P . .
N12S N 1.0572(9) 1.0618(8) 0.8668(8) 0.177(6) Uiso 0.5 1 d D U P . .
N13S N 0.500000 0.500000 1.000000 0.207(10) Uiso 0.5 2 d DS U P . .
C25S C 0.4463(7) 0.4663(8) 0.9672(9) 0.093(6) Uiso 0.25 1 d D U P . .
C26S C 0.3803(9) 0.4245(14) 0.9517(17) 0.168(13) Uiso 0.25 1 d D U P . .
N14S N 0.8565(11) 0.5437(9) 0.9902(9) 0.201(7) Uiso 0.5 1 d D U P U 1
C27S C 0.8573(16) 0.5165(12) 0.9582(12) 0.180(9) Uiso 0.5 1 d D U P U 1
C28S C 0.8533(18) 0.4835(15) 0.9141(13) 0.218(12) Uiso 0.5 1 d D U P U 1
C28A C 0.9393(10) 0.5304(9) 0.9443(9) 0.160(6) Uiso 0.5 1 d D U P V 2
N14A N 0.8336(12) 0.5096(13) 0.9344(14) 0.230(11) Uiso 0.5 1 d D U P V 2
C27A C 0.8777(12) 0.5091(11) 0.9345(12) 0.169(7) Uiso 0.5 1 d D U P V 2
N15S N 0.3666(3) 0.5438(3) 0.8443(3) 0.132(2) Uani 1 1 d D U . . .
C29S C 0.4040(4) 0.5639(4) 0.8913(3) 0.122(2) Uani 1 1 d D U . . .
C30S C 0.4523(5) 0.5919(6) 0.9510(3) 0.192(5) Uani 1 1 d D U . . .
H30A H 0.491047 0.623951 0.955154 0.289 Uiso 1 1 calc R U . . .
H30B H 0.463356 0.565210 0.969842 0.289 Uiso 1 1 calc R U . . .
H30C H 0.435252 0.605394 0.968327 0.289 Uiso 1 1 calc R U . . .
N16S N 0.7493(4) 0.7763(3) 0.5774(3) 0.143(2) Uani 1 1 d D U . . .
C31S C 0.7173(4) 0.7547(4) 0.5295(4) 0.132(2) Uani 1 1 d D U . . .
C32S C 0.6762(7) 0.7266(6) 0.4692(4) 0.242(7) Uani 1 1 d D U . . .
H32A H 0.659335 0.685879 0.463319 0.363 Uiso 1 1 calc R U . . .
H32B H 0.701312 0.741316 0.451262 0.363 Uiso 1 1 calc R U . . .
H32C H 0.640204 0.733450 0.452110 0.363 Uiso 1 1 calc R U . . .
N17S N 0.9457(3) 0.6812(3) 1.2265(3) 0.139(2) Uani 1 1 d D U . . .
C33S C 0.9158(4) 0.6644(4) 1.1787(3) 0.125(2) Uani 1 1 d D U . . .
C34S C 0.8747(6) 0.6450(5) 1.1168(3) 0.192(5) Uani 1 1 d D U . . .
H34A H 0.838056 0.606806 1.105189 0.288 Uiso 1 1 calc R U . . .
H34B H 0.899727 0.644461 1.100901 0.288 Uiso 1 1 calc R U . . .
H34C H 0.858801 0.670582 1.102767 0.288 Uiso 1 1 calc R U . . .
C36S C 1.0017(10) 1.0900(7) 0.9355(9) 0.167(7) Uiso 0.5 1 d D U P . .
C35S C 1.0219(7) 1.1440(6) 0.9680(6) 0.113(4) Uiso 0.5 1 d D U P . .
N18S N 1.0396(8) 1.1834(6) 0.9972(6) 0.152(5) Uiso 0.5 1 d D U P . .
N19S N 0.3366(10) 0.2568(9) 0.6658(9) 0.189(7) Uiso 0.5 1 d D U P . .
C37S C 0.2972(11) 0.2117(10) 0.6443(10) 0.176(7) Uiso 0.5 1 d D U P . .
C38S C 0.2574(15) 0.1506(10) 0.6347(14) 0.243(12) Uiso 0.5 1 d D U P . .
N20S N 1.0038(19) 0.8450(17) 0.6438(18) 0.192(11) Uiso 0.25 1 d D U P W 1
C39S C 0.967(2) 0.829(2) 0.659(3) 0.171(11) Uiso 0.25 1 d D U P W 1
C40S C 0.908(2) 0.8042(18) 0.6597(18) 0.161(11) Uiso 0.25 1 d D U P W 1
C40A C 0.948(2) 0.823(2) 0.6238(19) 0.184(13) Uiso 0.25 1 d D U P X 3
C39A C 0.991(2) 0.8221(19) 0.6817(17) 0.159(10) Uiso 0.25 1 d D U P X 3
N20A N 1.040(2) 0.8251(18) 0.7181(16) 0.199(13) Uiso 0.25 1 d D U P X 3
N20B N 1.014(2) 0.9320(13) 0.6925(18) 0.205(13) Uiso 0.25 1 d D U P Y 4
C39B C 0.988(2) 0.8832(13) 0.6759(18) 0.165(10) Uiso 0.25 1 d D U P Y 4
C40B C 0.9518(19) 0.8221(13) 0.6689(16) 0.123(8) Uiso 0.25 1 d D U P Y 4
N21S N 0.581(2) 0.1564(17) 0.9979(16) 0.158(12) Uiso 0.2 1 d D U P Z 1
C41S C 0.5986(18) 0.1601(15) 1.0460(16) 0.128(11) Uiso 0.2 1 d D U P Z 1
C42S C 0.590(3) 0.137(2) 1.0913(19) 0.179(16) Uiso 0.2 1 d D U P Z 1
N21A N 0.569(5) 0.006(4) 0.932(4) 0.28(3) Uiso 0.15 1 d D U P A 2
C41A C 0.525(5) 0.012(5) 0.920(4) 0.27(3) Uiso 0.15 1 d D U P A 2
C42A C 0.484(5) 0.031(5) 0.921(5) 0.24(3) Uiso 0.15 1 d D U P A 2
N21B N 0.6233(17) 0.0941(15) 1.0783(14) 0.176(11) Uiso 0.25 1 d D U P B 3
C41B C 0.635(2) 0.0741(16) 1.1192(15) 0.188(14) Uiso 0.25 1 d D U P B 3
C42B C 0.680(2) 0.0966(18) 1.1835(14) 0.171(13) Uiso 0.25 1 d D U P B 3
N21C N 0.659(3) 0.040(3) 1.133(3) 0.181(16) Uiso 0.15 1 d D U P C 4
C41C C 0.654(3) 0.018(3) 1.093(3) 0.20(2) Uiso 0.15 1 d D U P C 4
C42C C 0.671(3) 0.003(3) 1.055(3) 0.155(19) Uiso 0.15 1 d D U P C 4
N22S N 1.0154(18) 1.0439(13) 0.5878(14) 0.144(9) Uiso 0.25 1 d D U P D 1
C43S C 1.0191(17) 1.0048(14) 0.5807(15) 0.137(9) Uiso 0.25 1 d D U P D 1
C44S C 1.0255(19) 0.9554(14) 0.5759(16) 0.150(11) Uiso 0.25 1 d D U P D 1
N22A N 1.017(2) 1.0720(19) 0.5133(17) 0.215(14) Uiso 0.25 1 d D U P E 2
C43A C 1.014(2) 1.0715(19) 0.5542(17) 0.150(10) Uiso 0.25 1 d D U P E 2
C44A C 0.9976(17) 1.0568(16) 0.5963(14) 0.121(9) Uiso 0.25 1 d D U P E 2
N22B N 1.0082(13) 1.0743(13) 0.5768(15) 0.121(7) Uiso 0.25 1 d D U P F 3
C43B C 1.0394(16) 1.0576(18) 0.573(2) 0.161(10) Uiso 0.25 1 d D U P F 3
C44B C 1.1044(16) 1.0685(18) 0.5912(18) 0.165(13) Uiso 0.25 1 d D U P F 3
C506 C 0.1839(8) 0.1998(7) 0.9846(8) 0.147(6) Uiso 0.5 1 d D U P . .
H50A H 0.165819 0.223461 0.984428 0.220 Uiso 0.5 1 calc R U P . .
H50B H 0.162703 0.177788 0.945724 0.220 Uiso 0.5 1 calc R U P . .
H50C H 0.176843 0.174136 1.008001 0.220 Uiso 0.5 1 calc R U P . .
C505 C 0.2520(8) 0.2351(7) 1.0078(8) 0.151(6) Uiso 0.5 1 d D U P . .
H505 H 0.273211 0.257966 1.047211 0.181 Uiso 0.5 1 calc R U P . .
C504 C 0.3926(12) 0.2666(10) 1.0691(12) 0.232(11) Uiso 0.5 1 d D U P . .
H50D H 0.431657 0.277771 1.106253 0.348 Uiso 0.5 1 calc R U P . .
H50E H 0.398643 0.257529 1.039037 0.348 Uiso 0.5 1 calc R U P . .
H50F H 0.384107 0.297764 1.064678 0.348 Uiso 0.5 1 calc R U P . .
C502 C 0.3380(8) 0.2172(8) 1.0654(7) 0.155(6) Uiso 0.5 1 d D U P . .
H502 H 0.331097 0.225688 1.095903 0.186 Uiso 0.5 1 calc R U P . .
C507 C 0.2605(11) 0.2741(9) 0.9711(10) 0.190(8) Uiso 0.5 1 d D U P . .
H50G H 0.240105 0.295937 0.970106 0.284 Uiso 0.5 1 calc R U P . .
H50H H 0.306606 0.299963 0.986882 0.284 Uiso 0.5 1 calc R U P . .
H50I H 0.240198 0.251965 0.932529 0.284 Uiso 0.5 1 calc R U P . .
C503 C 0.3475(17) 0.1687(12) 1.0688(16) 0.293(17) Uiso 0.5 1 d D U P . .
H50J H 0.310318 0.136047 1.066238 0.439 Uiso 0.5 1 calc R U P . .
H50K H 0.351895 0.159739 1.037493 0.439 Uiso 0.5 1 calc R U P . .
H50L H 0.386776 0.178094 1.105105 0.439 Uiso 0.5 1 calc R U P . .
O1S O 0.2818(6) 0.2030(5) 1.0094(5) 0.151(4) Uiso 0.5 1 d D U P . .
N23S N 0.4139(6) 0.5462(5) 0.4587(6) 0.112(3) Uiso 0.5 1 d D U P G 1
C45S C 0.4673(10) 0.5562(12) 0.4748(15) 0.189(7) Uiso 0.5 1 d D U P G 1
C46S C 0.5318(9) 0.5842(11) 0.4822(11) 0.184(7) Uiso 0.5 1 d D U P G 1
C513 C 0.6241(4) 0.5773(4) 0.5000(4) 0.065(2) Uiso 0.5 1 d D U P H -2
C514 C 0.5705(8) 0.6215(6) 0.4947(7) 0.127(4) Uiso 0.5 1 d D U P H -2
C517 C 0.4402(15) 0.5565(13) 0.464(2) 0.218(8) Uiso 0.5 1 d D U P H -2
C515 C 0.4564(9) 0.5139(9) 0.4832(12) 0.207(5) Uiso 0.5 1 d D U P H -2
C512 C 0.5523(8) 0.5614(7) 0.4729(9) 0.181(4) Uiso 0.5 1 d D U P H -2
C516 C 0.4049(9) 0.4625(9) 0.4810(12) 0.187(7) Uiso 0.5 1 d D U P H -2
O2S O 0.5170(7) 0.5238(6) 0.4970(8) 0.208(4) Uiso 0.5 1 d D U P H -2
N24S N 0.4781(5) 0.5773(4) 0.4251(4) 0.139(3) Uiso 0.75 1 d D U P I 3
C48S C 0.4501(10) 0.4776(7) 0.4300(9) 0.216(7) Uiso 0.75 1 d D U P I 3
C47S C 0.4506(9) 0.5280(7) 0.4279(9) 0.200(5) Uiso 0.75 1 d D U P I 3
N27S N 0.3512(6) 0.4578(4) 0.4239(5) 0.107(3) Uiso 0.5 1 d D U P J 4
C53S C 0.3965(12) 0.4592(12) 0.4359(14) 0.214(8) Uiso 0.5 1 d D U P J 4
C54S C 0.4345(16) 0.4287(17) 0.4499(17) 0.265(13) Uiso 0.5 1 d D U P J 4
N25S N 0.7014(9) 0.0679(7) 0.9457(8) 0.162(5) Uiso 0.5 1 d D U P . .
C50S C 0.645(2) -0.0116(15) 0.8546(13) 0.169(14) Uiso 0.25 1 d D U P K 1
C49S C 0.6750(16) 0.0249(11) 0.9113(11) 0.133(9) Uiso 0.25 1 d D U P K 1
C50A C 0.767(3) 0.019(2) 1.001(3) 0.23(2) Uiso 0.25 1 d D U P K 2
C49A C 0.733(2) 0.050(2) 0.975(2) 0.198(15) Uiso 0.25 1 d D U P K 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'
S S 0.1203 0.1179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3483 0.9277 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
N17 Co1 N2 167.98(19) . . ?
N17 Co1 N3 114.68(19) . . ?
N2 Co1 N3 74.38(18) . . ?
N17 Co1 N18 74.77(16) . . ?
N2 Co1 N18 114.85(17) . . ?
N3 Co1 N18 86.10(16) . . ?
N17 Co1 N1 95.77(19) . . ?
N2 Co1 N1 76.19(18) . . ?
N3 Co1 N1 149.21(17) . . ?
N18 Co1 N1 98.25(17) . . ?
N17 Co1 N16 75.41(16) . . ?
N2 Co1 N16 95.85(17) . . ?
N3 Co1 N16 98.83(16) . . ?
N18 Co1 N16 149.00(16) . . ?
N1 Co1 N16 92.95(16) . . ?
N20 Co2 N5 168.24(18) . . ?
N20 Co2 N21 74.89(18) . . ?
N5 Co2 N21 110.72(18) . . ?
N20 Co2 N6 116.43(17) . . ?
N5 Co2 N6 74.85(16) . . ?
N21 Co2 N6 85.63(17) . . ?
N20 Co2 N19 76.49(18) . . ?
N5 Co2 N19 99.72(18) . . ?
N21 Co2 N19 148.82(17) . . ?
N6 Co2 N19 96.27(17) . . ?
N20 Co2 N4 92.31(18) . . ?
N5 Co2 N4 76.75(17) . . ?
N21 Co2 N4 99.07(17) . . ?
N6 Co2 N4 150.99(16) . . ?
N19 Co2 N4 94.17(17) . . ?
N8 Co3 N23 164.3(2) . . ?
N8 Co3 N24 118.39(19) . . ?
N23 Co3 N24 74.71(18) . . ?
N8 Co3 N9 74.60(19) . . ?
N23 Co3 N9 116.78(19) . . ?
N24 Co3 N9 86.01(19) . . ?
N8 Co3 N22 90.9(2) . . ?
N23 Co3 N22 77.23(19) . . ?
N24 Co3 N22 150.21(18) . . ?
N9 Co3 N22 97.9(2) . . ?
N8 Co3 N7 76.2(2) . . ?
N23 Co3 N7 94.0(2) . . ?
N24 Co3 N7 98.3(2) . . ?
N9 Co3 N7 148.81(19) . . ?
N22 Co3 N7 93.4(2) . . ?
N26 Co4 N11 165.7(2) . . ?
N26 Co4 N27 74.5(2) . . ?
N11 Co4 N27 118.11(19) . . ?
N26 Co4 N12 116.2(2) . . ?
N11 Co4 N12 73.5(2) . . ?
N27 Co4 N12 85.0(2) . . ?
N26 Co4 N10 95.4(2) . . ?
N11 Co4 N10 76.4(2) . . ?
N27 Co4 N10 100.0(2) . . ?
N12 Co4 N10 148.1(2) . . ?
N26 Co4 N25 75.9(3) . . ?
N11 Co4 N25 92.6(3) . . ?
N27 Co4 N25 148.7(2) . . ?
N12 Co4 N25 99.4(2) . . ?
N10 Co4 N25 92.5(2) . . ?
N29 Co5 N14 168.2(3) . . ?
N29 Co5 N15 115.4(2) . . ?
N14 Co5 N15 73.1(3) . . ?
N29 Co5 N30 75.7(2) . . ?
N14 Co5 N30 114.3(2) . . ?
N15 Co5 N30 85.2(2) . . ?
N29 Co5 N13 95.9(3) . . ?
N14 Co5 N13 76.7(3) . . ?
N15 Co5 N13 148.4(3) . . ?
N30 Co5 N13 99.1(3) . . ?
N29 Co5 N28 76.0(2) . . ?
N14 Co5 N28 94.9(2) . . ?
N15 Co5 N28 98.5(2) . . ?
N30 Co5 N28 150.2(2) . . ?
N13 Co5 N28 93.0(2) . . ?
C201 S1 C17 105.4(3) . . ?
C1 N1 C5 117.1(5) . . ?
C1 N1 Co1 131.2(4) . . ?
C5 N1 Co1 111.2(4) . . ?
C12 N2 C6 120.8(5) . . ?
C12 N2 Co1 120.2(4) . . ?
C6 N2 Co1 118.7(4) . . ?
C13 N3 C14 119.6(5) . . ?
C13 N3 Co1 114.7(4) . . ?
C14 N3 Co1 124.7(3) . . ?
N1 C1 C2 122.8(6) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 120.5(6) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.8(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C9 C4 C3 124.9(6) . . ?
C9 C4 C5 119.3(6) . . ?
C3 C4 C5 115.7(5) . . ?
N1 C5 C6 117.6(5) . . ?
N1 C5 C4 124.1(5) . . ?
C6 C5 C4 118.3(5) . . ?
N2 C6 C7 122.5(5) . . ?
N2 C6 C5 115.5(5) . . ?
C7 C6 C5 122.0(6) . . ?
C6 C7 C10 116.6(6) . . ?
C6 C7 C8 118.6(6) . . ?
C10 C7 C8 124.8(6) . . ?
C9 C8 C7 119.6(6) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C4 122.1(6) . . ?
C8 C9 H9 118.9 . . ?
C4 C9 H9 118.9 . . ?
C11 C10 C7 120.0(6) . . ?
C11 C10 H10 120.0 . . ?
C7 C10 H10 120.0 . . ?
C10 C11 C12 118.9(6) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
N2 C12 C11 121.0(6) . . ?
N2 C12 C13 112.4(5) . . ?
C11 C12 C13 126.6(6) . . ?
N3 C13 C12 117.6(5) . . ?
N3 C13 H13 121.2 . . ?
C12 C13 H13 121.2 . . ?
C15 C14 C19 119.2(5) . . ?
C15 C14 N3 120.1(5) . . ?
C19 C14 N3 120.4(5) . . ?
C16 C15 C14 122.2(5) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C17 119.6(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 119.6(5) . . ?
C18 C17 S1 123.8(5) . . ?
C16 C17 S1 116.6(4) . . ?
C17 C18 C19 119.5(5) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C18 119.9(5) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C204 S2 C37 105.4(3) . . ?
C21 N4 C25 118.3(5) . . ?
C21 N4 Co2 131.2(4) . . ?
C25 N4 Co2 110.1(3) . . ?
C32 N5 C26 121.7(4) . . ?
C32 N5 Co2 120.0(4) . . ?
C26 N5 Co2 118.3(3) . . ?
C33 N6 C34 121.2(4) . . ?
C33 N6 Co2 114.2(4) . . ?
C34 N6 Co2 123.7(3) . . ?
N4 C21 C22 121.5(5) . . ?
N4 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 121.4(6) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 119.5(6) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C29 C24 C25 118.3(5) . . ?
C29 C24 C23 125.7(6) . . ?
C25 C24 C23 116.0(5) . . ?
N4 C25 C26 118.0(5) . . ?
N4 C25 C24 123.3(5) . . ?
C26 C25 C24 118.7(5) . . ?
N5 C26 C25 116.6(5) . . ?
N5 C26 C27 121.1(5) . . ?
C25 C26 C27 122.2(5) . . ?
C30 C27 C26 116.4(5) . . ?
C30 C27 C28 127.1(5) . . ?
C26 C27 C28 116.5(5) . . ?
C29 C28 C27 121.1(6) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C24 123.2(6) . . ?
C28 C29 H29 118.4 . . ?
C24 C29 H29 118.4 . . ?
C27 C30 C31 121.1(5) . . ?
C27 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C32 C31 C30 119.0(5) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
N5 C32 C31 120.6(5) . . ?
N5 C32 C33 113.2(4) . . ?
C31 C32 C33 126.1(5) . . ?
N6 C33 C32 117.5(5) . . ?
N6 C33 H33 121.2 . . ?
C32 C33 H33 121.2 . . ?
C39 C34 C35 118.6(5) . . ?
C39 C34 N6 122.3(4) . . ?
C35 C34 N6 118.8(5) . . ?
C36 C35 C34 121.4(5) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C37 120.2(5) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 119.0(5) . . ?
C38 C37 S2 123.8(4) . . ?
C36 C37 S2 117.0(4) . . ?
C39 C38 C37 119.6(5) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C34 C39 C38 121.1(5) . . ?
C34 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C207 S3 C57 107.0(3) . . ?
C41 N7 C45 118.8(6) . . ?
C41 N7 Co3 130.7(5) . . ?
C45 N7 Co3 110.3(4) . . ?
C52 N8 C46 121.0(5) . . ?
C52 N8 Co3 120.2(4) . . ?
C46 N8 Co3 118.0(4) . . ?
C53 N9 C54 119.7(5) . . ?
C53 N9 Co3 115.4(4) . . ?
C54 N9 Co3 124.2(3) . . ?
N7 C41 C42 121.7(7) . . ?
N7 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C43 C42 C41 119.7(8) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 120.9(8) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C49 C44 C43 126.1(8) . . ?
C49 C44 C45 118.4(7) . . ?
C43 C44 C45 115.5(7) . . ?
N7 C45 C46 117.3(5) . . ?
N7 C45 C44 123.3(6) . . ?
C46 C45 C44 119.3(6) . . ?
N8 C46 C45 116.5(5) . . ?
N8 C46 C47 121.9(6) . . ?
C45 C46 C47 121.6(6) . . ?
C50 C47 C46 116.5(6) . . ?
C50 C47 C48 126.4(7) . . ?
C46 C47 C48 117.1(7) . . ?
C49 C48 C47 121.4(8) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C48 C49 C44 122.2(8) . . ?
C48 C49 H49 118.9 . . ?
C44 C49 H49 118.9 . . ?
C51 C50 C47 120.6(6) . . ?
C51 C50 H50 119.7 . . ?
C47 C50 H50 119.7 . . ?
C50 C51 C52 118.9(7) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
N8 C52 C51 120.8(6) . . ?
N8 C52 C53 112.6(5) . . ?
C51 C52 C53 126.5(6) . . ?
N9 C53 C52 116.0(6) . . ?
N9 C53 H53 122.0 . . ?
C52 C53 H53 122.0 . . ?
C59 C54 C55 119.7(5) . . ?
C59 C54 N9 117.3(5) . . ?
C55 C54 N9 122.5(5) . . ?
C56 C55 C54 120.2(6) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C57 120.8(6) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C56 C57 C58 119.0(5) . . ?
C56 C57 S3 124.7(5) . . ?
C58 C57 S3 116.2(4) . . ?
C57 C58 C59 121.1(5) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 H58 119.4 . . ?
C54 C59 C58 119.2(6) . . ?
C54 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
C77 S4 C210 106.3(3) . . ?
C61 N10 C65 116.8(6) . . ?
C61 N10 Co4 132.0(5) . . ?
C65 N10 Co4 110.3(4) . . ?
C72 N11 C66 120.1(6) . . ?
C72 N11 Co4 121.1(4) . . ?
C66 N11 Co4 117.8(4) . . ?
C73 N12 C74 119.5(5) . . ?
C73 N12 Co4 116.4(4) . . ?
C74 N12 Co4 123.3(4) . . ?
N10 C61 C62 122.5(7) . . ?
N10 C61 H61 118.7 . . ?
C62 C61 H61 118.7 . . ?
C63 C62 C61 121.2(7) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C62 C63 C64 119.8(7) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C69 C64 C65 119.2(7) . . ?
C69 C64 C63 125.5(7) . . ?
C65 C64 C63 115.2(6) . . ?
N10 C65 C64 124.4(6) . . ?
N10 C65 C66 116.9(5) . . ?
C64 C65 C66 118.7(6) . . ?
N11 C66 C65 116.5(6) . . ?
N11 C66 C67 122.3(6) . . ?
C65 C66 C67 121.2(6) . . ?
C70 C67 C66 116.3(6) . . ?
C70 C67 C68 126.4(7) . . ?
C66 C67 C68 117.3(7) . . ?
C69 C68 C67 120.9(8) . . ?
C69 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
C68 C69 C64 122.5(7) . . ?
C68 C69 H69 118.7 . . ?
C64 C69 H69 118.7 . . ?
C67 C70 C71 121.5(7) . . ?
C67 C70 H70 119.2 . . ?
C71 C70 H70 119.2 . . ?
C72 C71 C70 117.2(7) . . ?
C72 C71 H71 121.4 . . ?
C70 C71 H71 121.4 . . ?
N11 C72 C71 122.5(6) . . ?
N11 C72 C73 112.7(6) . . ?
C71 C72 C73 124.7(7) . . ?
N12 C73 C72 114.8(6) . . ?
N12 C73 H73 122.6 . . ?
C72 C73 H73 122.6 . . ?
C79 C74 C75 120.6(5) . . ?
C79 C74 N12 118.4(5) . . ?
C75 C74 N12 120.7(5) . . ?
C76 C75 C74 119.0(5) . . ?
C76 C75 H75 120.5 . . ?
C74 C75 H75 120.5 . . ?
C75 C76 C77 121.6(5) . . ?
C75 C76 H76 119.2 . . ?
C77 C76 H76 119.2 . . ?
C78 C77 C76 118.6(5) . . ?
C78 C77 S4 115.5(4) . . ?
C76 C77 S4 126.0(4) . . ?
C79 C78 C77 120.4(6) . . ?
C79 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C78 C79 C74 119.7(6) . . ?
C78 C79 H79 120.1 . . ?
C74 C79 H79 120.1 . . ?
C213 S5 C97 106.4(3) . . ?
C81 N13 C85 121.1(9) . . ?
C81 N13 Co5 129.5(7) . . ?
C85 N13 Co5 109.3(7) . . ?
C86 N14 C92 121.7(8) . . ?
C86 N14 Co5 117.2(7) . . ?
C92 N14 Co5 120.6(6) . . ?
C93 N15 C94 119.3(7) . . ?
C93 N15 Co5 115.4(6) . . ?
C94 N15 Co5 124.6(4) . . ?
N13 C81 C82 118.2(11) . . ?
N13 C81 H81 120.9 . . ?
C82 C81 H81 120.9 . . ?
C83 C82 C81 119.7(12) . . ?
C83 C82 H82 120.1 . . ?
C81 C82 H82 120.1 . . ?
C82 C83 C84 123.8(12) . . ?
C82 C83 H83 118.1 . . ?
C84 C83 H83 118.1 . . ?
C83 C84 C85 114.9(10) . . ?
C83 C84 C89 124.6(11) . . ?
C85 C84 C89 120.4(11) . . ?
N13 C85 C84 122.1(10) . . ?
N13 C85 C86 119.0(8) . . ?
C84 C85 C86 118.8(9) . . ?
N14 C86 C85 116.4(8) . . ?
N14 C86 C87 123.7(10) . . ?
C85 C86 C87 119.6(9) . . ?
C90 C87 C88 130.3(11) . . ?
C90 C87 C86 112.0(10) . . ?
C88 C87 C86 117.3(11) . . ?
C89 C88 C87 123.5(13) . . ?
C89 C88 H88 118.3 . . ?
C87 C88 H88 118.3 . . ?
C88 C89 C84 118.6(12) . . ?
C88 C89 H89 120.7 . . ?
C84 C89 H89 120.7 . . ?
C91 C90 C87 124.5(12) . . ?
C91 C90 H90 117.8 . . ?
C87 C90 H90 117.8 . . ?
C90 C91 C92 117.9(12) . . ?
C90 C91 H91 121.1 . . ?
C92 C91 H91 121.1 . . ?
N14 C92 C91 120.0(10) . . ?
N14 C92 C93 111.2(8) . . ?
C91 C92 C93 128.8(11) . . ?
N15 C93 C92 119.2(9) . . ?
N15 C93 H93 120.4 . . ?
C92 C93 H93 120.4 . . ?
C99 C94 C95 119.8(6) . . ?
C99 C94 N15 118.8(6) . . ?
C95 C94 N15 121.2(6) . . ?
C94 C95 C96 120.0(6) . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C97 C96 C95 119.6(6) . . ?
C97 C96 H96 120.2 . . ?
C95 C96 H96 120.2 . . ?
C96 C97 C98 119.3(6) . . ?
C96 C97 S5 125.1(5) . . ?
C98 C97 S5 115.5(5) . . ?
C99 C98 C97 120.1(6) . . ?
C99 C98 H98 120.0 . . ?
C97 C98 H98 120.0 . . ?
C98 C99 C94 121.1(6) . . ?
C98 C99 H99 119.5 . . ?
C94 C99 H99 119.5 . . ?
C117 S6 C221 105.8(3) . . ?
C101 N16 C105 117.0(5) . . ?
C101 N16 Co1 130.3(4) . . ?
C105 N16 Co1 112.2(3) . . ?
C112 N17 C106 120.2(4) . . ?
C112 N17 Co1 120.1(3) . . ?
C106 N17 Co1 119.4(3) . . ?
C113 N18 C114 120.4(4) . . ?
C113 N18 Co1 113.8(3) . . ?
C114 N18 Co1 124.9(3) . . ?
N16 C101 C102 121.4(6) . . ?
N16 C101 H101 119.3 . . ?
C102 C101 H101 119.3 . . ?
C103 C102 C101 120.8(5) . . ?
C103 C102 H102 119.6 . . ?
C101 C102 H102 119.6 . . ?
C102 C103 C104 119.2(5) . . ?
C102 C103 H103 120.4 . . ?
C104 C103 H103 120.4 . . ?
C103 C104 C105 116.3(5) . . ?
C103 C104 C109 125.2(5) . . ?
C105 C104 C109 118.5(5) . . ?
N16 C105 C104 125.3(5) . . ?
N16 C105 C106 116.4(4) . . ?
C104 C105 C106 118.3(5) . . ?
N17 C106 C107 122.6(5) . . ?
N17 C106 C105 115.7(5) . . ?
C107 C106 C105 121.6(5) . . ?
C106 C107 C110 117.6(5) . . ?
C106 C107 C108 117.2(5) . . ?
C110 C107 C108 125.1(6) . . ?
C109 C108 C107 121.8(6) . . ?
C109 C108 H108 119.1 . . ?
C107 C108 H108 119.1 . . ?
C108 C109 C104 122.4(6) . . ?
C108 C109 H109 118.8 . . ?
C104 C109 H109 118.8 . . ?
C107 C110 C111 119.8(6) . . ?
C107 C110 H110 120.1 . . ?
C111 C110 H110 120.1 . . ?
C110 C111 C112 118.5(5) . . ?
C110 C111 H111 120.7 . . ?
C112 C111 H111 120.7 . . ?
N17 C112 C111 121.1(5) . . ?
N17 C112 C113 112.3(4) . . ?
C111 C112 C113 126.5(5) . . ?
N18 C113 C112 118.5(5) . . ?
N18 C113 H113 120.8 . . ?
C112 C113 H113 120.8 . . ?
C115 C114 C119 120.5(5) . . ?
C115 C114 N18 118.2(5) . . ?
C119 C114 N18 121.3(5) . . ?
C114 C115 C116 119.9(5) . . ?
C114 C115 H115 120.0 . . ?
C116 C115 H115 120.0 . . ?
C115 C116 C117 119.9(5) . . ?
C115 C116 H116 120.1 . . ?
C117 C116 H116 120.1 . . ?
C118 C117 C116 119.3(5) . . ?
C118 C117 S6 124.8(4) . . ?
C116 C117 S6 115.8(4) . . ?
C119 C118 C117 120.1(5) . . ?
C119 C118 H118 119.9 . . ?
C117 C118 H118 119.9 . . ?
C118 C119 C114 120.3(5) . . ?
C118 C119 H119 119.8 . . ?
C114 C119 H119 119.8 . . ?
C137 S7 C224 106.5(3) . . ?
C121 N19 C125 117.5(5) . . ?
C121 N19 Co2 130.9(4) . . ?
C125 N19 Co2 111.2(4) . . ?
C126 N20 C132 121.4(5) . . ?
C126 N20 Co2 118.4(4) . . ?
C132 N20 Co2 119.7(4) . . ?
C133 N21 C134 122.2(5) . . ?
C133 N21 Co2 114.2(4) . . ?
C134 N21 Co2 122.7(3) . . ?
N19 C121 C122 123.8(6) . . ?
N19 C121 H121 118.1 . . ?
C122 C121 H121 118.1 . . ?
C123 C122 C121 118.2(6) . . ?
C123 C122 H122 120.9 . . ?
C121 C122 H122 120.9 . . ?
C122 C123 C124 120.7(6) . . ?
C122 C123 H123 119.7 . . ?
C124 C123 H123 119.7 . . ?
C125 C124 C129 117.6(6) . . ?
C125 C124 C123 115.4(6) . . ?
C129 C124 C123 127.0(6) . . ?
N19 C125 C124 124.4(5) . . ?
N19 C125 C126 116.9(5) . . ?
C124 C125 C126 118.7(5) . . ?
N20 C126 C127 122.0(5) . . ?
N20 C126 C125 115.7(5) . . ?
C127 C126 C125 122.3(5) . . ?
C130 C127 C126 116.9(6) . . ?
C130 C127 C128 126.4(6) . . ?
C126 C127 C128 116.7(6) . . ?
C129 C128 C127 120.6(6) . . ?
C129 C128 H128 119.7 . . ?
C127 C128 H128 119.7 . . ?
C128 C129 C124 124.0(6) . . ?
C128 C129 H129 118.0 . . ?
C124 C129 H129 118.0 . . ?
C127 C130 C131 121.2(6) . . ?
C127 C130 H130 119.4 . . ?
C131 C130 H130 119.4 . . ?
C130 C131 C132 118.6(6) . . ?
C130 C131 H131 120.7 . . ?
C132 C131 H131 120.7 . . ?
N20 C132 C131 119.9(5) . . ?
N20 C132 C133 111.9(5) . . ?
C131 C132 C133 128.1(6) . . ?
N21 C133 C132 117.9(5) . . ?
N21 C133 H133 121.1 . . ?
C132 C133 H133 121.1 . . ?
C139 C134 C135 121.0(5) . . ?
C139 C134 N21 118.5(5) . . ?
C135 C134 N21 120.3(5) . . ?
C136 C135 C134 119.3(5) . . ?
C136 C135 H135 120.4 . . ?
C134 C135 H135 120.4 . . ?
C135 C136 C137 120.0(5) . . ?
C135 C136 H136 120.0 . . ?
C137 C136 H136 120.0 . . ?
C138 C137 C136 119.5(5) . . ?
C138 C137 S7 116.9(4) . . ?
C136 C137 S7 123.7(4) . . ?
C137 C138 C139 122.2(5) . . ?
C137 C138 H138 118.9 . . ?
C139 C138 H138 118.9 . . ?
C134 C139 C138 117.9(5) . . ?
C134 C139 H139 121.0 . . ?
C138 C139 H139 121.0 . . ?
C157 S8 C227 105.6(3) . . ?
C141 N22 C145 117.4(5) . . ?
C141 N22 Co3 133.0(5) . . ?
C145 N22 Co3 109.4(4) . . ?
C146 N23 C152 122.3(5) . . ?
C146 N23 Co3 117.9(4) . . ?
C152 N23 Co3 119.4(4) . . ?
C153 N24 C154 119.5(5) . . ?
C153 N24 Co3 115.3(4) . . ?
C154 N24 Co3 124.4(3) . . ?
N22 C141 C142 123.6(7) . . ?
N22 C141 H141 118.2 . . ?
C142 C141 H141 118.2 . . ?
C143 C142 C141 120.4(7) . . ?
C143 C142 H142 119.8 . . ?
C141 C142 H142 119.8 . . ?
C142 C143 C144 119.7(7) . . ?
C142 C143 H143 120.2 . . ?
C144 C143 H143 120.2 . . ?
C149 C144 C145 117.0(6) . . ?
C149 C144 C143 126.6(7) . . ?
C145 C144 C143 116.3(6) . . ?
N22 C145 C146 117.7(5) . . ?
N22 C145 C144 122.5(5) . . ?
C146 C145 C144 119.8(6) . . ?
N23 C146 C147 121.3(6) . . ?
N23 C146 C145 116.3(5) . . ?
C147 C146 C145 122.3(6) . . ?
C146 C147 C150 117.5(6) . . ?
C146 C147 C148 116.6(6) . . ?
C150 C147 C148 125.9(6) . . ?
C149 C148 C147 120.2(7) . . ?
C149 C148 H148 119.9 . . ?
C147 C148 H148 119.9 . . ?
C148 C149 C144 124.0(7) . . ?
C148 C149 H149 118.0 . . ?
C144 C149 H149 118.0 . . ?
C151 C150 C147 121.1(6) . . ?
C151 C150 H150 119.5 . . ?
C147 C150 H150 119.5 . . ?
C150 C151 C152 117.2(6) . . ?
C150 C151 H151 121.4 . . ?
C152 C151 H151 121.4 . . ?
N23 C152 C151 120.6(5) . . ?
N23 C152 C153 112.9(5) . . ?
C151 C152 C153 126.5(6) . . ?
N24 C153 C152 117.0(5) . . ?
N24 C153 H153 121.5 . . ?
C152 C153 H153 121.5 . . ?
C159 C154 C155 120.2(5) . . ?
C159 C154 N24 122.7(5) . . ?
C155 C154 N24 117.0(5) . . ?
C156 C155 C154 118.7(5) . . ?
C156 C155 H155 120.6 . . ?
C154 C155 H155 120.6 . . ?
C155 C156 C157 121.2(5) . . ?
C155 C156 H156 119.4 . . ?
C157 C156 H156 119.4 . . ?
C158 C157 C156 119.9(5) . . ?
C158 C157 S8 124.1(5) . . ?
C156 C157 S8 115.9(4) . . ?
C157 C158 C159 119.9(5) . . ?
C157 C158 H158 120.1 . . ?
C159 C158 H158 120.1 . . ?
C154 C159 C158 120.1(5) . . ?
C154 C159 H159 119.9 . . ?
C158 C159 H159 119.9 . . ?
C230 S9 C177 104.8(3) . . ?
C161 N25 C165 118.9(7) . . ?
C161 N25 Co4 130.8(6) . . ?
C165 N25 Co4 110.1(5) . . ?
C172 N26 C166 119.8(6) . . ?
C172 N26 Co4 120.8(4) . . ?
C166 N26 Co4 119.2(5) . . ?
C173 N27 C174 118.7(5) . . ?
C173 N27 Co4 114.9(4) . . ?
C174 N27 Co4 125.8(4) . . ?
N25 C161 C162 122.7(10) . . ?
N25 C161 H161 118.6 . . ?
C162 C161 H161 118.6 . . ?
C163 C162 C161 116.6(11) . . ?
C163 C162 H162 121.7 . . ?
C161 C162 H162 121.7 . . ?
C162 C163 C164 125.5(10) . . ?
C162 C163 H163 117.3 . . ?
C164 C163 H163 117.3 . . ?
C169 C164 C163 128.2(10) . . ?
C169 C164 C165 119.5(10) . . ?
C163 C164 C165 111.6(9) . . ?
N25 C165 C166 118.6(7) . . ?
N25 C165 C164 123.8(8) . . ?
C166 C165 C164 117.5(8) . . ?
N26 C166 C167 122.5(8) . . ?
N26 C166 C165 114.9(7) . . ?
C167 C166 C165 122.5(7) . . ?
C166 C167 C170 116.6(7) . . ?
C166 C167 C168 118.2(9) . . ?
C170 C167 C168 125.2(8) . . ?
C169 C168 C167 119.4(10) . . ?
C169 C168 H168 120.3 . . ?
C167 C168 H168 120.3 . . ?
C168 C169 C164 122.6(10) . . ?
C168 C169 H169 118.7 . . ?
C164 C169 H169 118.7 . . ?
C171 C170 C167 121.1(8) . . ?
C171 C170 H170 119.4 . . ?
C167 C170 H170 119.4 . . ?
C170 C171 C172 119.1(8) . . ?
C170 C171 H171 120.4 . . ?
C172 C171 H171 120.4 . . ?
N26 C172 C171 120.1(7) . . ?
N26 C172 C173 112.2(6) . . ?
C171 C172 C173 127.5(8) . . ?
N27 C173 C172 117.2(7) . . ?
N27 C173 H173 121.4 . . ?
C172 C173 H173 121.4 . . ?
C179 C174 C175 119.7(5) . . ?
C179 C174 N27 118.9(5) . . ?
C175 C174 N27 121.2(5) . . ?
C176 C175 C174 119.6(5) . . ?
C176 C175 H175 120.2 . . ?
C174 C175 H175 120.2 . . ?
C177 C176 C175 120.2(6) . . ?
C177 C176 H176 119.9 . . ?
C175 C176 H176 119.9 . . ?
C176 C177 C178 120.0(5) . . ?
C176 C177 S9 124.1(5) . . ?
C178 C177 S9 115.8(4) . . ?
C179 C178 C177 119.4(6) . . ?
C179 C178 H178 120.3 . . ?
C177 C178 H178 120.3 . . ?
C174 C179 C178 121.0(6) . . ?
C174 C179 H179 119.5 . . ?
C178 C179 H179 119.5 . . ?
C233 S10 C197 105.1(3) . . ?
C181 N28 C185 119.2(6) . . ?
C181 N28 Co5 130.4(5) . . ?
C185 N28 Co5 110.1(4) . . ?
C186 N29 C192 121.2(6) . . ?
C186 N29 Co5 119.4(4) . . ?
C192 N29 Co5 119.3(4) . . ?
C193 N30 C194 120.9(6) . . ?
C193 N30 Co5 113.5(4) . . ?
C194 N30 Co5 125.1(4) . . ?
N28 C181 C182 122.8(7) . . ?
N28 C181 H181 118.6 . . ?
C182 C181 H181 118.6 . . ?
C183 C182 C181 119.2(8) . . ?
C183 C182 H182 120.4 . . ?
C181 C182 H182 120.4 . . ?
C182 C183 C184 121.5(7) . . ?
C182 C183 H183 119.3 . . ?
C184 C183 H183 119.3 . . ?
C189 C184 C185 118.4(7) . . ?
C189 C184 C183 127.1(7) . . ?
C185 C184 C183 114.4(7) . . ?
N28 C185 C186 118.2(6) . . ?
N28 C185 C184 122.8(6) . . ?
C186 C185 C184 119.1(6) . . ?
N29 C186 C185 115.7(6) . . ?
N29 C186 C187 121.9(6) . . ?
C185 C186 C187 122.3(6) . . ?
C190 C187 C186 117.4(6) . . ?
C190 C187 C188 126.0(7) . . ?
C186 C187 C188 116.6(7) . . ?
C189 C188 C187 121.5(7) . . ?
C189 C188 H188 119.3 . . ?
C187 C188 H188 119.3 . . ?
C188 C189 C184 122.1(7) . . ?
C188 C189 H189 119.0 . . ?
C184 C189 H189 119.0 . . ?
C187 C190 C191 120.8(7) . . ?
C187 C190 H190 119.6 . . ?
C191 C190 H190 119.6 . . ?
C190 C191 C192 117.9(7) . . ?
C190 C191 H191 121.0 . . ?
C192 C191 H191 121.0 . . ?
N29 C192 C191 120.7(6) . . ?
N29 C192 C193 112.5(6) . . ?
C191 C192 C193 126.6(6) . . ?
N30 C193 C192 118.5(6) . . ?
N30 C193 H193 120.8 . . ?
C192 C193 H193 120.8 . . ?
C199 C194 C195 121.0(6) . . ?
C199 C194 N30 120.0(5) . . ?
C195 C194 N30 118.9(6) . . ?
C196 C195 C194 119.0(6) . . ?
C196 C195 H195 120.5 . . ?
C194 C195 H195 120.5 . . ?
C195 C196 C197 120.6(6) . . ?
C195 C196 H196 119.7 . . ?
C197 C196 H196 119.7 . . ?
C198 C197 C196 120.2(6) . . ?
C198 C197 S10 123.3(5) . . ?
C196 C197 S10 116.4(5) . . ?
C197 C198 C199 120.2(6) . . ?
C197 C198 H198 119.9 . . ?
C199 C198 H198 119.9 . . ?
C194 C199 C198 118.9(6) . . ?
C194 C199 H199 120.6 . . ?
C198 C199 H199 120.6 . . ?
C202 C201 C215 121.3(5) . . ?
C202 C201 S1 117.3(5) . . ?
C215 C201 S1 120.7(5) . . ?
C201 C202 C203 122.4(6) . . ?
C201 C202 H202 118.8 . . ?
C203 C202 H202 118.8 . . ?
C217 C203 C202 114.7(6) . . ?
C217 C203 C204 114.2(5) . . ?
C202 C203 C204 130.0(6) . . ?
C205 C204 C203 121.2(6) . . ?
C205 C204 S2 115.7(5) . . ?
C203 C204 S2 122.1(5) . . ?
C204 C205 C206 121.6(6) . . ?
C204 C205 H205 119.2 . . ?
C206 C205 H205 119.2 . . ?
C218 C206 C207 115.6(6) . . ?
C218 C206 C205 114.6(5) . . ?
C207 C206 C205 128.8(6) . . ?
C208 C207 C206 120.1(6) . . ?
C208 C207 S3 114.7(5) . . ?
C206 C207 S3 124.0(5) . . ?
C207 C208 C209 122.1(6) . . ?
C207 C208 H208 118.9 . . ?
C209 C208 H208 118.9 . . ?
C219 C209 C208 114.8(6) . . ?
C219 C209 C210 114.1(6) . . ?
C208 C209 C210 129.9(5) . . ?
C211 C210 C209 122.4(5) . . ?
C211 C210 S4 115.5(4) . . ?
C209 C210 S4 121.0(5) . . ?
C210 C211 C212 121.8(6) . . ?
C210 C211 H211 119.1 . . ?
C212 C211 H211 119.1 . . ?
C220 C212 C211 115.0(5) . . ?
C220 C212 C213 113.2(5) . . ?
C211 C212 C213 130.7(6) . . ?
C214 C213 C212 121.3(6) . . ?
C214 C213 S5 117.2(5) . . ?
C212 C213 S5 120.3(4) . . ?
C213 C214 C215 122.5(6) . . ?
C213 C214 H214 118.8 . . ?
C215 C214 H214 118.8 . . ?
C216 C215 C214 114.8(5) . . ?
C216 C215 C201 113.9(6) . . ?
C214 C215 C201 130.0(6) . . ?
C215 C216 C220 123.0(6) . . ?
C215 C216 C217 123.5(5) . . ?
C220 C216 C217 107.5(5) . . ?
C203 C217 C216 122.9(5) . . ?
C203 C217 C218 123.1(6) . . ?
C216 C217 C218 109.0(5) . . ?
C206 C218 C217 123.8(6) . . ?
C206 C218 C219 123.1(5) . . ?
C217 C218 C219 107.3(5) . . ?
C209 C219 C220 124.5(5) . . ?
C209 C219 C218 122.5(6) . . ?
C220 C219 C218 106.6(5) . . ?
C212 C220 C216 123.7(6) . . ?
C212 C220 C219 120.9(5) . . ?
C216 C220 C219 109.7(5) . . ?
C235 C221 C222 121.7(6) . . ?
C235 C221 S6 116.9(5) . . ?
C222 C221 S6 120.8(4) . . ?
C236 C222 C223 114.8(5) . . ?
C236 C222 C221 114.0(5) . . ?
C223 C222 C221 129.8(5) . . ?
C224 C223 C222 122.1(6) . . ?
C224 C223 H223 118.9 . . ?
C222 C223 H223 118.9 . . ?
C223 C224 C225 122.1(5) . . ?
C223 C224 S7 116.1(5) . . ?
C225 C224 S7 120.6(5) . . ?
C237 C225 C226 114.9(6) . . ?
C237 C225 C224 113.6(6) . . ?
C226 C225 C224 130.7(5) . . ?
C227 C226 C225 121.7(6) . . ?
C227 C226 H226 119.1 . . ?
C225 C226 H226 119.1 . . ?
C226 C227 C228 122.3(6) . . ?
C226 C227 S8 116.6(5) . . ?
C228 C227 S8 120.1(5) . . ?
C238 C228 C229 115.7(6) . . ?
C238 C228 C227 112.4(6) . . ?
C229 C228 C227 130.9(6) . . ?
C230 C229 C228 122.7(6) . . ?
C230 C229 H229 118.7 . . ?
C228 C229 H229 118.7 . . ?
C229 C230 C231 119.9(6) . . ?
C229 C230 S9 118.1(5) . . ?
C231 C230 S9 120.8(5) . . ?
C239 C231 C232 115.0(6) . . ?
C239 C231 C230 114.9(6) . . ?
C232 C231 C230 129.5(6) . . ?
C233 C232 C231 121.9(6) . . ?
C233 C232 H232 119.1 . . ?
C231 C232 H232 119.1 . . ?
C232 C233 C234 121.1(6) . . ?
C232 C233 S10 116.8(5) . . ?
C234 C233 S10 121.0(5) . . ?
C240 C234 C235 115.6(5) . . ?
C240 C234 C233 113.3(6) . . ?
C235 C234 C233 130.4(6) . . ?
C221 C235 C234 121.8(6) . . ?
C221 C235 H235 119.1 . . ?
C234 C235 H235 119.1 . . ?
C222 C236 C237 122.8(5) . . ?
C222 C236 C240 122.8(5) . . ?
C237 C236 C240 107.9(5) . . ?
C225 C237 C238 122.5(6) . . ?
C225 C237 C236 123.0(6) . . ?
C238 C237 C236 108.1(5) . . ?
C228 C238 C237 124.5(6) . . ?
C228 C238 C239 121.1(6) . . ?
C237 C238 C239 109.1(6) . . ?
C231 C239 C240 122.6(6) . . ?
C231 C239 C238 123.9(6) . . ?
C240 C239 C238 107.4(5) . . ?
C234 C240 C239 124.0(6) . . ?
C234 C240 C236 122.4(6) . . ?
C239 C240 C236 107.6(5) . . ?
C307 C301 C306 122.1(6) 2_566 . ?
C307 C301 C302 121.1(6) 2_566 . ?
C306 C301 C302 116.8(6) . . ?
C303 C302 C301 121.6(8) . . ?
C303 C302 C312 125.1(8) . 2_566 ?
C301 C302 C312 113.3(7) . 2_566 ?
C302 C303 C304 121.7(8) . . ?
C302 C303 H303 119.2 . . ?
C304 C303 H303 119.2 . . ?
C303 C304 C305 120.9(8) . . ?
C303 C304 H304 119.6 . . ?
C305 C304 H304 119.6 . . ?
C304 C305 C310 122.2(8) . . ?
C304 C305 C306 118.4(7) . . ?
C310 C305 C306 119.4(7) . . ?
C307 C306 C301 119.7(6) . . ?
C307 C306 C305 119.7(6) . . ?
C301 C306 C305 120.6(6) . . ?
C301 C307 C308 121.6(7) 2_566 . ?
C301 C307 C306 118.2(5) 2_566 . ?
C308 C307 C306 120.2(6) . . ?
C307 C308 C311 119.5(7) . . ?
C307 C308 C309 120.6(7) . . ?
C311 C308 C309 119.9(7) . . ?
C310 C309 C308 119.6(7) . . ?
C310 C309 H309 120.2 . . ?
C308 C309 H309 120.2 . . ?
C305 C310 C309 120.5(8) . . ?
C305 C310 H310 119.7 . . ?
C309 C310 H310 119.7 . . ?
C312 C311 C308 119.5(7) . . ?
C312 C311 H311 120.2 . . ?
C308 C311 H311 120.2 . . ?
C311 C312 C302 124.9(7) . 2_566 ?
C311 C312 H312 117.5 . . ?
C302 C312 H312 117.5 2_566 . ?
C337 C331 C336 123.8(10) 2_676 . ?
C337 C331 C332 120.5(12) 2_676 . ?
C336 C331 C332 115.5(10) . . ?
C342 C332 C333 128.7(13) 2_676 . ?
C342 C332 C331 110.0(12) 2_676 . ?
C333 C332 C331 121.2(11) . . ?
C332 C333 C334 123.0(11) . . ?
C332 C333 H333 118.5 . . ?
C334 C333 H333 118.5 . . ?
C333 C334 C335 120.3(11) . . ?
C333 C334 H334 119.8 . . ?
C335 C334 H334 119.8 . . ?
C340 C335 C334 123.8(11) . . ?
C340 C335 C336 118.5(11) . . ?
C334 C335 C336 117.0(10) . . ?
C337 C336 C331 118.3(9) . . ?
C337 C336 C335 119.2(10) . . ?
C331 C336 C335 122.6(10) . . ?
C338 C337 C331 121.8(12) . 2_676 ?
C338 C337 C336 120.3(11) . . ?
C331 C337 C336 117.9(10) 2_676 . ?
C337 C338 C339 121.7(11) . . ?
C337 C338 C341 116.9(12) . . ?
C339 C338 C341 121.4(12) . . ?
C338 C339 C340 117.8(12) . . ?
C338 C339 H339 121.1 . . ?
C340 C339 H339 121.1 . . ?
C335 C340 C339 122.1(12) . . ?
C335 C340 H340 118.9 . . ?
C339 C340 H340 118.9 . . ?
C342 C341 C338 115.0(13) . . ?
C342 C341 H341 122.5 . . ?
C338 C341 H341 122.5 . . ?
C332 C342 C341 135.7(15) 2_676 . ?
C332 C342 H342 112.2 2_676 . ?
C341 C342 H342 112.2 . . ?
F4 B1 F2 111.7(7) . . ?
F4 B1 F1 109.6(8) . . ?
F2 B1 F1 108.1(8) . . ?
F4 B1 F3 113.5(8) . . ?
F2 B1 F3 107.6(7) . . ?
F1 B1 F3 106.0(7) . . ?
F7' B2 F5' 112.9(14) . . ?
F7' B2 F8' 116.5(15) . . ?
F5' B2 F8' 111.9(18) . . ?
F6 B2 F7 110.6(15) . . ?
F6 B2 F8 112.9(13) . . ?
F7 B2 F8 108.5(13) . . ?
F6 B2 F5 107.0(13) . . ?
F7 B2 F5 106.6(12) . . ?
F8 B2 F5 111.1(11) . . ?
F7' B2 F6' 106.1(13) . . ?
F5' B2 F6' 104.9(17) . . ?
F8' B2 F6' 103.1(15) . . ?
F11' B3 F12' 118.6(16) . . ?
F11' B3 F9' 110.4(13) . . ?
F12' B3 F9' 105.2(13) . . ?
F9 B3 F11 115.5(15) . . ?
F9 B3 F10 113.9(10) . . ?
F11 B3 F10 111.1(12) . . ?
F11' B3 F10' 106.3(11) . . ?
F12' B3 F10' 107.7(10) . . ?
F9' B3 F10' 108.2(13) . . ?
F9 B3 F12 109.5(11) . . ?
F11 B3 F12 102.9(11) . . ?
F10 B3 F12 102.5(9) . . ?
F14' B4 F15' 122.8(14) . . ?
F13 B4 F15 113.8(9) . . ?
F14' B4 F16' 119.1(17) . . ?
F15' B4 F16' 108.0(11) . . ?
F13 B4 F14 113.8(9) . . ?
F15 B4 F14 106.7(11) . . ?
F13 B4 F16 116.6(11) . . ?
F15 B4 F16 102.5(9) . . ?
F14 B4 F16 101.9(10) . . ?
F14' B4 F13' 101.5(16) . . ?
F15' B4 F13' 97.8(14) . . ?
F16' B4 F13' 102.5(15) . . ?
F18 B5 F19 108.0(15) . . ?
F18 B5 F17 110.0(16) . . ?
F19 B5 F17 112.8(14) . . ?
F18 B5 F20 104.3(15) . . ?
F19 B5 F20 113.6(14) . . ?
F17 B5 F20 107.8(14) . . ?
F18' B5' F19' 116(2) . . ?
F18' B5' F20' 108.1(18) . . ?
F19' B5' F20' 110.8(18) . . ?
F18' B5' F17' 106.5(18) . . ?
F19' B5' F17' 107.6(19) . . ?
F20' B5' F17' 107.6(19) . . ?
F22 B6 F21 119.3(7) . . ?
F22 B6 F23 116.0(8) . . ?
F21 B6 F23 112.3(9) . . ?
F22 B6 F24 99.7(9) . . ?
F21 B6 F24 107.9(8) . . ?
F23 B6 F24 97.8(7) . . ?
F27' B7 F26' 135.0(18) . . ?
F27 B7 F26 114.5(14) . . ?
F27 B7 F25 118.1(13) . . ?
F26 B7 F25 108.0(12) . . ?
F27' B7 F25' 116.0(15) . . ?
F26' B7 F25' 99.3(14) . . ?
F27' B7 F28' 110.4(17) . . ?
F26' B7 F28' 93.0(14) . . ?
F25' B7 F28' 94.0(14) . . ?
F27 B7 F28 108.2(14) . . ?
F26 B7 F28 103.0(13) . . ?
F25 B7 F28 103.4(10) . . ?
F30 B8 F32 108.0(12) . . ?
F30 B8 F31 109.9(14) . . ?
F32 B8 F31 113.5(14) . . ?
F30 B8 F29 101.7(13) . . ?
F32 B8 F29 109.7(15) . . ?
F31 B8 F29 113.2(13) . . ?
F29' B8' F31' 102(2) . . ?
F29' B8' F32' 116(2) . . ?
F31' B8' F32' 105(2) . . ?
F29' B8' F30' 114(2) . . ?
F31' B8' F30' 111(3) . . ?
F32' B8' F30' 108(2) . . ?
F35' B9 F33' 111.9(14) . . ?
F35' B9 F34' 108.2(14) . . ?
F33' B9 F34' 111.8(18) . . ?
F33 B9 F36 115.0(13) . . ?
F33 B9 F34 109.5(13) . . ?
F36 B9 F34 111.1(15) . . ?
F33 B9 F35 107.8(13) . . ?
F36 B9 F35 108.3(11) . . ?
F34 B9 F35 104.6(13) . . ?
F35' B9 F36' 116.8(13) . . ?
F33' B9 F36' 96.6(14) . . ?
F34' B9 F36' 111.3(18) . . ?
F40 B10 F37 115.5(14) . . ?
F40 B10 F39 110.5(12) . . ?
F37 B10 F39 113.4(13) . . ?
F40 B10 F38 104.5(12) . . ?
F37 B10 F38 107.7(12) . . ?
F39 B10 F38 104.3(12) . . ?
F44 B11 F42 107.9(13) . . ?
F44 B11 F43 114.3(13) . . ?
F42 B11 F43 109.2(15) . . ?
F44 B11 F41 103.8(15) . . ?
F42 B11 F41 112.5(13) . . ?
F43 B11 F41 109.1(13) . . ?
F41' B11' F43' 114(2) . . ?
F41' B11' F44' 109(2) . . ?
F43' B11' F44' 104.1(19) . . ?
F41' B11' F42' 108(2) . . ?
F43' B11' F42' 109(2) . . ?
F44' B11' F42' 112(2) . . ?
F48 B12 F45 115.4(15) . . ?
F48 B12 F47 111.7(15) . . ?
F45 B12 F47 109.5(14) . . ?
F48 B12 F46 110.4(13) . . ?
F45 B12 F46 109.3(13) . . ?
F47 B12 F46 99.4(13) . . ?
F49 B13 F50 115.1(17) . . ?
F49 B13 F51 110.4(16) . . ?
F50 B13 F51 111.3(17) . . ?
F49 B13 F52 104.5(17) . . ?
F50 B13 F52 105.7(17) . . ?
F51 B13 F52 109.4(18) . . ?
N26S C51S C52S 169.9(17) . . ?
N26A C52S C51S 167(4) . . ?
N1S C1S C2S 174.3(15) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N2S C3S C4S 172(3) . . ?
N2A C3A C4A 158(6) . . ?
N3S C5S C6S 163(3) . . ?
N3A C5A C6A 146(3) . . ?
N4S C7S C8S 176.7(11) . . ?
C7S C8S H8S1 109.5 . . ?
C7S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
C7S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
N5S C9S C10S 177.7(15) . . ?
C9S C10S H10A 109.5 . . ?
C9S C10S H10B 109.5 . . ?
H10A C10S H10B 109.5 . . ?
C9S C10S H10C 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
N6S C11S C12S 178.8(14) . . ?
C11S C12S H12A 109.5 . . ?
C11S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
C11S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
N7S C13S C14S 172.7(11) . . ?
C13S C14S H14A 109.5 . . ?
C13S C14S H14B 109.5 . . ?
H14A C14S H14B 109.5 . . ?
C13S C14S H14C 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
N8S C15S C16S 176.0(9) . . ?
C15S C16S H16A 109.5 . . ?
C15S C16S H16B 109.5 . . ?
H16A C16S H16B 109.5 . . ?
C15S C16S H16C 109.5 . . ?
H16A C16S H16C 109.5 . . ?
H16B C16S H16C 109.5 . . ?
N9S C17S C18S 178.4(11) . . ?
N10S C19S C20S 177(3) . . ?
N11S C21S C22S 176(3) . . ?
N11A C21A C22A 158(4) . . ?
N12S C23S C24S 173(3) . . ?
C25S N13S C25S 180.0(16) 2_667 . ?
N13S C25S C26S 152(2) . . ?
N14S C27S C28S 174(4) . . ?
N14A C27A C28A 158(3) . . ?
N15S C29S C30S 177.6(10) . . ?
C29S C30S H30A 109.5 . . ?
C29S C30S H30B 109.5 . . ?
H30A C30S H30B 109.5 . . ?
C29S C30S H30C 109.5 . . ?
H30A C30S H30C 109.5 . . ?
H30B C30S H30C 109.5 . . ?
N16S C31S C32S 179.0(14) . . ?
C31S C32S H32A 109.5 . . ?
C31S C32S H32B 109.5 . . ?
H32A C32S H32B 109.5 . . ?
C31S C32S H32C 109.5 . . ?
H32A C32S H32C 109.5 . . ?
H32B C32S H32C 109.5 . . ?
N17S C33S C34S 175.5(10) . . ?
C33S C34S H34A 109.5 . . ?
C33S C34S H34B 109.5 . . ?
H34A C34S H34B 109.5 . . ?
C33S C34S H34C 109.5 . . ?
H34A C34S H34C 109.5 . . ?
H34B C34S H34C 109.5 . . ?
N18S C35S C36S 173.4(19) . . ?
N19S C37S C38S 161(3) . . ?
N20S C39S C40S 163(6) . . ?
N20A C39A C40A 154(4) . . ?
N20B C39B C40B 163(5) . . ?
N21S C41S C42S 151(4) . . ?
N21A C41A C42A 163(9) . . ?
N21B C41B C42B 137(3) . . ?
N21C C41C C42C 162(7) . . ?
N22S C43S C44S 176(4) . . ?
N22A C43A C44A 166(5) . . ?
N22B C43B C44B 147(3) . . ?
C505 C506 H50A 109.5 . . ?
C505 C506 H50B 109.5 . . ?
H50A C506 H50B 109.5 . . ?
C505 C506 H50C 109.5 . . ?
H50A C506 H50C 109.5 . . ?
H50B C506 H50C 109.5 . . ?
O1S C505 C506 112.5(14) . . ?
O1S C505 C507 109.6(15) . . ?
C506 C505 C507 107.5(15) . . ?
O1S C505 H505 109.1 . . ?
C506 C505 H505 109.1 . . ?
C507 C505 H505 109.1 . . ?
C502 C504 H50D 109.5 . . ?
C502 C504 H50E 109.5 . . ?
H50D C504 H50E 109.5 . . ?
C502 C504 H50F 109.5 . . ?
H50D C504 H50F 109.5 . . ?
H50E C504 H50F 109.5 . . ?
C504 C502 O1S 106.5(16) . . ?
C504 C502 C503 111(2) . . ?
O1S C502 C503 107.8(18) . . ?
C504 C502 H502 110.5 . . ?
O1S C502 H502 110.5 . . ?
C503 C502 H502 110.5 . . ?
C505 C507 H50G 109.5 . . ?
C505 C507 H50H 109.5 . . ?
H50G C507 H50H 109.5 . . ?
C505 C507 H50I 109.5 . . ?
H50G C507 H50I 109.5 . . ?
H50H C507 H50I 109.5 . . ?
C502 C503 H50J 109.5 . . ?
C502 C503 H50K 109.5 . . ?
H50J C503 H50K 109.5 . . ?
C502 C503 H50L 109.5 . . ?
H50J C503 H50L 109.5 . . ?
H50K C503 H50L 109.5 . . ?
C505 O1S C502 113.0(13) . . ?
N23S C45S C46S 158(3) . . ?
O2S C515 C517 117.5(15) . . ?
O2S C515 C516 126.5(15) . . ?
C517 C515 C516 115.7(14) . . ?
O2S C512 C514 108.7(13) . . ?
O2S C512 C513 116.3(13) . . ?
C514 C512 C513 93.5(10) . . ?
C515 O2S C512 121.8(14) . . ?
N24S C47S C48S 147.0(19) . . ?
N27S C53S C54S 149(3) . . ?
N25S C49S C50S 156(3) . . ?
N25S C49A C50A 169(6) . . ?
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
Co1 N17 2.047(4) . ?
Co1 N2 2.046(4) . ?
Co1 N3 2.173(5) . ?
Co1 N18 2.192(4) . ?
Co1 N1 2.216(5) . ?
Co1 N16 2.236(4) . ?
Co2 N20 2.028(4) . ?
Co2 N5 2.038(4) . ?
Co2 N21 2.175(5) . ?
Co2 N6 2.189(4) . ?
Co2 N19 2.202(5) . ?
Co2 N4 2.236(5) . ?
Co3 N8 2.038(5) . ?
Co3 N23 2.047(5) . ?
Co3 N24 2.157(5) . ?
Co3 N9 2.173(5) . ?
Co3 N22 2.192(5) . ?
Co3 N7 2.207(5) . ?
Co4 N26 2.033(6) . ?
Co4 N11 2.044(5) . ?
Co4 N27 2.173(5) . ?
Co4 N12 2.182(5) . ?
Co4 N10 2.211(6) . ?
Co4 N25 2.220(6) . ?
Co5 N29 2.033(6) . ?
Co5 N14 2.095(7) . ?
Co5 N15 2.177(7) . ?
Co5 N30 2.179(5) . ?
Co5 N13 2.198(9) . ?
Co5 N28 2.233(5) . ?
S1 C201 1.766(6) . ?
S1 C17 1.773(6) . ?
N1 C1 1.330(7) . ?
N1 C5 1.365(6) . ?
N2 C12 1.324(7) . ?
N2 C6 1.346(7) . ?
N3 C13 1.281(6) . ?
N3 C14 1.429(6) . ?
C1 C2 1.396(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.357(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(8) . ?
C3 H3 0.9500 . ?
C4 C9 1.413(8) . ?
C4 C5 1.421(7) . ?
C5 C6 1.421(7) . ?
C6 C7 1.397(7) . ?
C7 C10 1.414(8) . ?
C7 C8 1.441(8) . ?
C8 C9 1.370(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.389(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.450(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(7) . ?
C14 C19 1.391(7) . ?
C15 C16 1.351(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.411(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(7) . ?
C18 C19 1.405(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
S2 C204 1.762(6) . ?
S2 C37 1.777(5) . ?
N4 C21 1.346(6) . ?
N4 C25 1.357(6) . ?
N5 C32 1.320(6) . ?
N5 C26 1.338(6) . ?
N6 C33 1.271(6) . ?
N6 C34 1.431(6) . ?
C21 C22 1.392(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.351(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.425(8) . ?
C23 H23 0.9500 . ?
C24 C29 1.413(8) . ?
C24 C25 1.425(7) . ?
C25 C26 1.421(7) . ?
C26 C27 1.424(7) . ?
C27 C30 1.376(8) . ?
C27 C28 1.446(8) . ?
C28 C29 1.344(8) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.388(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.462(7) . ?
C33 H33 0.9500 . ?
C34 C39 1.386(7) . ?
C34 C35 1.389(7) . ?
C35 C36 1.368(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.403(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(7) . ?
C38 C39 1.389(7) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
S3 C207 1.757(7) . ?
S3 C57 1.781(6) . ?
N7 C41 1.338(8) . ?
N7 C45 1.377(7) . ?
N8 C52 1.327(7) . ?
N8 C46 1.329(7) . ?
N9 C53 1.291(7) . ?
N9 C54 1.434(7) . ?
C41 C42 1.419(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.378(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.420(10) . ?
C43 H43 0.9500 . ?
C44 C49 1.414(9) . ?
C44 C45 1.432(8) . ?
C45 C46 1.397(8) . ?
C46 C47 1.425(8) . ?
C47 C50 1.388(9) . ?
C47 C48 1.436(9) . ?
C48 C49 1.341(10) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.378(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.400(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.470(8) . ?
C53 H53 0.9500 . ?
C54 C59 1.390(7) . ?
C54 C55 1.398(8) . ?
C55 C56 1.375(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.387(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.387(8) . ?
C58 C59 1.392(7) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
S4 C77 1.764(6) . ?
S4 C210 1.787(6) . ?
N10 C61 1.317(8) . ?
N10 C65 1.390(7) . ?
N11 C72 1.327(7) . ?
N11 C66 1.341(7) . ?
N12 C73 1.303(7) . ?
N12 C74 1.425(7) . ?
C61 C62 1.404(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.333(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.438(9) . ?
C63 H63 0.9500 . ?
C64 C69 1.389(9) . ?
C64 C65 1.404(8) . ?
C65 C66 1.408(8) . ?
C66 C67 1.416(8) . ?
C67 C70 1.383(9) . ?
C67 C68 1.420(9) . ?
C68 C69 1.338(9) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.404(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.388(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.462(8) . ?
C73 H73 0.9500 . ?
C74 C79 1.383(7) . ?
C74 C75 1.395(7) . ?
C75 C76 1.366(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.395(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.393(7) . ?
C78 C79 1.382(8) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
S5 C213 1.754(6) . ?
S5 C97 1.763(6) . ?
N13 C81 1.334(11) . ?
N13 C85 1.383(10) . ?
N14 C86 1.293(10) . ?
N14 C92 1.329(11) . ?
N15 C93 1.280(8) . ?
N15 C94 1.412(8) . ?
C81 C82 1.438(13) . ?
C81 H81 0.9500 . ?
C82 C83 1.338(12) . ?
C82 H82 0.9500 . ?
C83 C84 1.386(12) . ?
C83 H83 0.9500 . ?
C84 C85 1.411(11) . ?
C84 C89 1.416(12) . ?
C85 C86 1.418(11) . ?
C86 C87 1.431(11) . ?
C87 C90 1.394(13) . ?
C87 C88 1.395(13) . ?
C88 C89 1.337(13) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 C91 1.347(12) . ?
C90 H90 0.9500 . ?
C91 C92 1.386(11) . ?
C91 H91 0.9500 . ?
C92 C93 1.432(11) . ?
C93 H93 0.9500 . ?
C94 C99 1.376(8) . ?
C94 C95 1.386(8) . ?
C95 C96 1.406(9) . ?
C95 H95 0.9500 . ?
C96 C97 1.388(8) . ?
C96 H96 0.9500 . ?
C97 C98 1.406(8) . ?
C98 C99 1.371(8) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
S6 C117 1.762(5) . ?
S6 C221 1.772(6) . ?
N16 C101 1.344(6) . ?
N16 C105 1.349(6) . ?
N17 C112 1.332(6) . ?
N17 C106 1.341(6) . ?
N18 C113 1.280(6) . ?
N18 C114 1.427(6) . ?
C101 C102 1.410(8) . ?
C101 H101 0.9500 . ?
C102 C103 1.369(8) . ?
C102 H102 0.9500 . ?
C103 C104 1.400(8) . ?
C103 H103 0.9500 . ?
C104 C105 1.406(7) . ?
C104 C109 1.427(8) . ?
C105 C106 1.443(7) . ?
C106 C107 1.393(7) . ?
C107 C110 1.393(8) . ?
C107 C108 1.436(8) . ?
C108 C109 1.317(9) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C110 C111 1.401(8) . ?
C110 H110 0.9500 . ?
C111 C112 1.405(7) . ?
C111 H111 0.9500 . ?
C112 C113 1.455(7) . ?
C113 H113 0.9500 . ?
C114 C115 1.382(7) . ?
C114 C119 1.381(7) . ?
C115 C116 1.392(7) . ?
C115 H115 0.9500 . ?
C116 C117 1.401(7) . ?
C116 H116 0.9500 . ?
C117 C118 1.399(7) . ?
C118 C119 1.381(7) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
S7 C137 1.773(5) . ?
S7 C224 1.774(6) . ?
N19 C121 1.315(7) . ?
N19 C125 1.351(7) . ?
N20 C126 1.334(7) . ?
N20 C132 1.335(7) . ?
N21 C133 1.272(6) . ?
N21 C134 1.422(7) . ?
C121 C122 1.409(8) . ?
C121 H121 0.9500 . ?
C122 C123 1.370(9) . ?
C122 H122 0.9500 . ?
C123 C124 1.418(8) . ?
C123 H123 0.9500 . ?
C124 C125 1.416(8) . ?
C124 C129 1.418(8) . ?
C125 C126 1.431(8) . ?
C126 C127 1.400(7) . ?
C127 C130 1.378(8) . ?
C127 C128 1.454(9) . ?
C128 C129 1.323(9) . ?
C128 H128 0.9500 . ?
C129 H129 0.9500 . ?
C130 C131 1.384(8) . ?
C130 H130 0.9500 . ?
C131 C132 1.403(7) . ?
C131 H131 0.9500 . ?
C132 C133 1.457(8) . ?
C133 H133 0.9500 . ?
C134 C139 1.385(7) . ?
C134 C135 1.403(7) . ?
C135 C136 1.395(8) . ?
C135 H135 0.9500 . ?
C136 C137 1.400(7) . ?
C136 H136 0.9500 . ?
C137 C138 1.360(7) . ?
C138 C139 1.408(7) . ?
C138 H138 0.9500 . ?
C139 H139 0.9500 . ?
S8 C157 1.773(6) . ?
S8 C227 1.782(6) . ?
N22 C141 1.316(7) . ?
N22 C145 1.395(7) . ?
N23 C146 1.317(7) . ?
N23 C152 1.339(7) . ?
N24 C153 1.291(6) . ?
N24 C154 1.430(7) . ?
C141 C142 1.395(9) . ?
C141 H141 0.9500 . ?
C142 C143 1.346(9) . ?
C142 H142 0.9500 . ?
C143 C144 1.437(9) . ?
C143 H143 0.9500 . ?
C144 C149 1.404(9) . ?
C144 C145 1.417(8) . ?
C145 C146 1.415(8) . ?
C146 C147 1.388(8) . ?
C147 C150 1.404(8) . ?
C147 C148 1.462(9) . ?
C148 C149 1.340(9) . ?
C148 H148 0.9500 . ?
C149 H149 0.9500 . ?
C150 C151 1.384(8) . ?
C150 H150 0.9500 . ?
C151 C152 1.409(7) . ?
C151 H151 0.9500 . ?
C152 C153 1.439(7) . ?
C153 H153 0.9500 . ?
C154 C159 1.376(7) . ?
C154 C155 1.423(7) . ?
C155 C156 1.373(7) . ?
C155 H155 0.9500 . ?
C156 C157 1.391(7) . ?
C156 H156 0.9500 . ?
C157 C158 1.385(7) . ?
C158 C159 1.396(7) . ?
C158 H158 0.9500 . ?
C159 H159 0.9500 . ?
S9 C230 1.767(7) . ?
S9 C177 1.779(5) . ?
N25 C161 1.326(10) . ?
N25 C165 1.376(9) . ?
N26 C172 1.338(9) . ?
N26 C166 1.354(8) . ?
N27 C173 1.295(7) . ?
N27 C174 1.442(7) . ?
C161 C162 1.409(10) . ?
C161 H161 0.9500 . ?
C162 C163 1.350(12) . ?
C162 H162 0.9500 . ?
C163 C164 1.423(11) . ?
C163 H163 0.9500 . ?
C164 C169 1.393(11) . ?
C164 C165 1.433(9) . ?
C165 C166 1.389(10) . ?
C166 C167 1.386(9) . ?
C167 C170 1.393(10) . ?
C167 C168 1.449(10) . ?
C168 C169 1.333(11) . ?
C168 H168 0.9500 . ?
C169 H169 0.9500 . ?
C170 C171 1.356(10) . ?
C170 H170 0.9500 . ?
C171 C172 1.404(8) . ?
C171 H171 0.9500 . ?
C172 C173 1.444(8) . ?
C173 H173 0.9500 . ?
C174 C179 1.367(7) . ?
C174 C175 1.405(8) . ?
C175 C176 1.386(7) . ?
C175 H175 0.9500 . ?
C176 C177 1.379(7) . ?
C176 H176 0.9500 . ?
C177 C178 1.399(8) . ?
C178 C179 1.383(8) . ?
C178 H178 0.9500 . ?
C179 H179 0.9500 . ?
S10 C233 1.774(7) . ?
S10 C197 1.779(6) . ?
N28 C181 1.308(7) . ?
N28 C185 1.367(8) . ?
N29 C186 1.338(7) . ?
N29 C192 1.338(8) . ?
N30 C193 1.276(7) . ?
N30 C194 1.421(7) . ?
C181 C182 1.396(8) . ?
C181 H181 0.9500 . ?
C182 C183 1.350(9) . ?
C182 H182 0.9500 . ?
C183 C184 1.434(9) . ?
C183 H183 0.9500 . ?
C184 C189 1.405(9) . ?
C184 C185 1.430(8) . ?
C185 C186 1.406(8) . ?
C186 C187 1.411(8) . ?
C187 C190 1.389(9) . ?
C187 C188 1.441(8) . ?
C188 C189 1.357(9) . ?
C188 H188 0.9500 . ?
C189 H189 0.9500 . ?
C190 C191 1.403(9) . ?
C190 H190 0.9500 . ?
C191 C192 1.417(9) . ?
C191 H191 0.9500 . ?
C192 C193 1.462(8) . ?
C193 H193 0.9500 . ?
C194 C199 1.382(8) . ?
C194 C195 1.409(8) . ?
C195 C196 1.375(8) . ?
C195 H195 0.9500 . ?
C196 C197 1.395(8) . ?
C196 H196 0.9500 . ?
C197 C198 1.379(7) . ?
C198 C199 1.407(7) . ?
C198 H198 0.9500 . ?
C199 H199 0.9500 . ?
C201 C202 1.396(9) . ?
C201 C215 1.456(8) . ?
C202 C203 1.434(8) . ?
C202 H202 0.9500 . ?
C203 C217 1.372(8) . ?
C203 C204 1.460(9) . ?
C204 C205 1.407(8) . ?
C205 C206 1.460(9) . ?
C205 H205 0.9500 . ?
C206 C218 1.346(8) . ?
C206 C207 1.430(9) . ?
C207 C208 1.412(9) . ?
C208 C209 1.443(9) . ?
C208 H208 0.9500 . ?
C209 C219 1.337(8) . ?
C209 C210 1.455(9) . ?
C210 C211 1.364(8) . ?
C211 C212 1.434(8) . ?
C211 H211 0.9500 . ?
C212 C220 1.394(8) . ?
C212 C213 1.475(8) . ?
C213 C214 1.392(8) . ?
C214 C215 1.441(9) . ?
C214 H214 0.9500 . ?
C215 C216 1.378(8) . ?
C216 C220 1.409(8) . ?
C216 C217 1.412(8) . ?
C217 C218 1.430(8) . ?
C218 C219 1.442(8) . ?
C219 C220 1.424(8) . ?
C221 C235 1.378(8) . ?
C221 C222 1.470(8) . ?
C222 C236 1.364(8) . ?
C222 C223 1.451(8) . ?
C223 C224 1.373(8) . ?
C223 H223 0.9500 . ?
C224 C225 1.470(9) . ?
C225 C237 1.376(8) . ?
C225 C226 1.425(9) . ?
C226 C227 1.383(9) . ?
C226 H226 0.9500 . ?
C227 C228 1.479(9) . ?
C228 C238 1.367(8) . ?
C228 C229 1.425(9) . ?
C229 C230 1.381(10) . ?
C229 H229 0.9500 . ?
C230 C231 1.482(9) . ?
C231 C239 1.323(8) . ?
C231 C232 1.449(9) . ?
C232 C233 1.380(9) . ?
C232 H232 0.9500 . ?
C233 C234 1.461(8) . ?
C234 C240 1.345(8) . ?
C234 C235 1.443(8) . ?
C235 H235 0.9500 . ?
C236 C237 1.439(8) . ?
C236 C240 1.451(8) . ?
C237 C238 1.410(8) . ?
C238 C239 1.446(9) . ?
C239 C240 1.435(8) . ?
C301 C307 1.394(9) 2_566 ?
C301 C306 1.430(9) . ?
C301 C302 1.460(9) . ?
C302 C303 1.334(10) . ?
C302 C312 1.466(12) 2_566 ?
C303 C304 1.395(11) . ?
C303 H303 0.9500 . ?
C304 C305 1.408(10) . ?
C304 H304 0.9500 . ?
C305 C310 1.409(10) . ?
C305 C306 1.433(9) . ?
C306 C307 1.411(8) . ?
C307 C308 1.400(9) . ?
C308 C311 1.411(10) . ?
C308 C309 1.413(10) . ?
C309 C310 1.411(11) . ?
C309 H309 0.9500 . ?
C310 H310 0.9500 . ?
C311 C312 1.348(11) . ?
C311 H311 0.9500 . ?
C312 H312 0.9500 . ?
C331 C337 1.407(15) 2_676 ?
C331 C336 1.425(11) . ?
C331 C332 1.475(11) . ?
C332 C342 1.262(17) 2_676 ?
C332 C333 1.323(12) . ?
C333 C334 1.406(13) . ?
C333 H333 0.9500 . ?
C334 C335 1.411(12) . ?
C334 H334 0.9500 . ?
C335 C340 1.404(12) . ?
C335 C336 1.444(11) . ?
C336 C337 1.419(10) . ?
C337 C338 1.397(11) . ?
C338 C339 1.409(12) . ?
C338 C341 1.414(12) . ?
C339 C340 1.424(13) . ?
C339 H339 0.9500 . ?
C340 H340 0.9500 . ?
C341 C342 1.363(12) . ?
C341 H341 0.9500 . ?
C342 H342 0.9500 . ?
B1 F4 1.322(11) . ?
B1 F2 1.367(10) . ?
B1 F1 1.377(11) . ?
B1 F3 1.408(9) . ?
B2 F7' 1.345(14) . ?
B2 F6 1.347(14) . ?
B2 F5' 1.356(16) . ?
B2 F8' 1.367(15) . ?
B2 F7 1.369(14) . ?
B2 F8 1.368(13) . ?
B2 F5 1.385(12) . ?
B2 F6' 1.414(16) . ?
B3 F11' 1.319(13) . ?
B3 F9 1.343(13) . ?
B3 F12' 1.350(13) . ?
B3 F9' 1.357(15) . ?
B3 F11 1.358(13) . ?
B3 F10 1.375(12) . ?
B3 F10' 1.404(12) . ?
B3 F12 1.432(12) . ?
B4 F14' 1.294(14) . ?
B4 F13 1.341(12) . ?
B4 F15' 1.359(13) . ?
B4 F15 1.372(12) . ?
B4 F16' 1.374(13) . ?
B4 F14 1.380(11) . ?
B4 F16 1.412(13) . ?
B4 F13' 1.414(16) . ?
B5 F18 1.368(16) . ?
B5 F19 1.388(15) . ?
B5 F17 1.400(16) . ?
B5 F20 1.416(16) . ?
B5' F18' 1.357(17) . ?
B5' F19' 1.371(17) . ?
B5' F20' 1.385(17) . ?
B5' F17' 1.402(17) . ?
B6 F22 1.294(11) . ?
B6 F21 1.335(9) . ?
B6 F23 1.358(11) . ?
B6 F24 1.360(11) . ?
B7 F27' 1.269(16) . ?
B7 F27 1.285(14) . ?
B7 F26' 1.334(15) . ?
B7 F26 1.373(14) . ?
B7 F25 1.414(13) . ?
B7 F25' 1.451(14) . ?
B7 F28' 1.456(16) . ?
B7 F28 1.459(13) . ?
B8 F30 1.331(13) . ?
B8 F32 1.348(12) . ?
B8 F31 1.363(12) . ?
B8 F29 1.375(12) . ?
B8' F29' 1.361(19) . ?
B8' F31' 1.364(19) . ?
B8' F32' 1.370(19) . ?
B8' F30' 1.372(19) . ?
B9 F35' 1.323(13) . ?
B9 F33 1.328(11) . ?
B9 F33' 1.331(14) . ?
B9 F34' 1.332(16) . ?
B9 F36 1.356(12) . ?
B9 F34 1.364(12) . ?
B9 F35 1.382(11) . ?
B9 F36' 1.446(15) . ?
B10 F40 1.297(15) . ?
B10 F37 1.31(2) . ?
B10 F39 1.406(15) . ?
B10 F38 1.517(18) . ?
B11 F44 1.33(2) . ?
B11 F42 1.328(18) . ?
B11 F43 1.385(18) . ?
B11 F41 1.391(18) . ?
B11' F41' 1.335(18) . ?
B11' F43' 1.351(18) . ?
B11' F44' 1.362(18) . ?
B11' F42' 1.375(18) . ?
B12 F48 1.259(15) . ?
B12 F45 1.310(15) . ?
B12 F47 1.407(16) . ?
B12 F46 1.429(15) . ?
B13 F49 1.335(18) . ?
B13 F50 1.350(18) . ?
B13 F51 1.355(18) . ?
B13 F52 1.362(18) . ?
N26S C51S 1.162(10) . ?
C51S C52S 1.465(11) . ?
C52S N26A 1.15(2) . ?
N1S C1S 1.151(10) . ?
C1S C2S 1.457(12) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2S C3S 1.185(14) . ?
C3S C4S 1.457(15) . ?
N2A C3A 1.172(19) . ?
C3A C4A 1.483(19) . ?
N3S C5S 1.175(14) . ?
C5S C6S 1.463(16) . ?
N3A C5A 1.181(17) . ?
C5A C6A 1.509(18) . ?
N4S C7S 1.119(8) . ?
C7S C8S 1.472(9) . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
N5S C9S 1.157(10) . ?
C9S C10S 1.461(11) . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
N6S C11S 1.130(11) . ?
C11S C12S 1.479(11) . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
N7S C13S 1.144(8) . ?
C13S C14S 1.442(10) . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
N8S C15S 1.141(8) . ?
C15S C16S 1.452(9) . ?
C16S H16A 0.9800 . ?
C16S H16B 0.9800 . ?
C16S H16C 0.9800 . ?
N9S C17S 1.131(8) . ?
C17S C18S 1.474(10) . ?
N10S C19S 1.175(15) . ?
C19S C20S 1.421(15) . ?
N11S C21S 1.221(14) . ?
C21S C22S 1.420(15) . ?
N11A C21A 1.191(17) . ?
C21A C22A 1.463(17) . ?
C24S C23S 1.464(16) . ?
C23S N12S 1.151(14) . ?
N13S C25S 1.163(15) 2_667 ?
N13S C25S 1.163(15) . ?
C25S C26S 1.474(17) . ?
N14S C27S 1.177(15) . ?
C27S C28S 1.456(16) . ?
C28A C27A 1.393(15) . ?
N14A C27A 1.213(16) . ?
N15S C29S 1.132(8) . ?
C29S C30S 1.446(10) . ?
C30S H30A 0.9800 . ?
C30S H30B 0.9800 . ?
C30S H30C 0.9800 . ?
N16S C31S 1.148(9) . ?
C31S C32S 1.449(11) . ?
C32S H32A 0.9800 . ?
C32S H32B 0.9800 . ?
C32S H32C 0.9800 . ?
N17S C33S 1.131(8) . ?
C33S C34S 1.460(10) . ?
C34S H34A 0.9800 . ?
C34S H34B 0.9800 . ?
C34S H34C 0.9800 . ?
C36S C35S 1.456(14) . ?
C35S N18S 1.105(12) . ?
N19S C37S 1.117(15) . ?
C37S C38S 1.473(16) . ?
N20S C39S 1.185(18) . ?
C39S C40S 1.451(18) . ?
C40A C39A 1.487(18) . ?
C39A N20A 1.188(18) . ?
N20B C39B 1.164(17) . ?
C39B C40B 1.475(17) . ?
N21S C41S 1.174(17) . ?
C41S C42S 1.485(18) . ?
N21A C41A 1.169(19) . ?
C41A C42A 1.46(2) . ?
N21B C41B 1.235(19) . ?
C41B C42B 1.522(19) . ?
N21C C41C 1.178(19) . ?
C41C C42C 1.462(19) . ?
N22S C43S 1.153(16) . ?
C43S C44S 1.465(16) . ?
N22A C43A 1.172(17) . ?
C43A C44A 1.442(17) . ?
N22B C43B 1.186(18) . ?
C43B C44B 1.473(18) . ?
C506 C505 1.436(18) . ?
C506 H50A 0.9800 . ?
C506 H50B 0.9800 . ?
C506 H50C 0.9800 . ?
C505 O1S 1.437(13) . ?
C505 C507 1.504(19) . ?
C505 H505 1.0000 . ?
C504 C502 1.46(2) . ?
C504 H50D 0.9800 . ?
C504 H50E 0.9800 . ?
C504 H50F 0.9800 . ?
C502 O1S 1.460(13) . ?
C502 C503 1.47(2) . ?
C502 H502 1.0000 . ?
C507 H50G 0.9800 . ?
C507 H50H 0.9800 . ?
C507 H50I 0.9800 . ?
C503 H50J 0.9800 . ?
C503 H50K 0.9800 . ?
C503 H50L 0.9800 . ?
N23S C45S 1.198(15) . ?
C45S C46S 1.478(16) . ?
C513 C512 1.563(15) . ?
C514 C512 1.525(16) . ?
C517 C515 1.455(17) . ?
C515 O2S 1.402(13) . ?
C515 C516 1.457(15) . ?
C512 O2S 1.477(14) . ?
N24S C47S 1.247(13) . ?
C48S C47S 1.386(14) . ?
N27S C53S 1.103(16) . ?
C53S C54S 1.534(17) . ?
N25S C49A 1.176(19) . ?
N25S C49S 1.188(16) . ?
C50S C49S 1.480(17) . ?
C50A C49A 1.49(2) . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.2(8) . . . . ?
Co1 N1 C1 C2 171.3(4) . . . . ?
N1 C1 C2 C3 2.2(9) . . . . ?
C1 C2 C3 C4 -2.0(9) . . . . ?
C2 C3 C4 C9 -175.9(6) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
C1 N1 C5 C6 177.4(5) . . . . ?
Co1 N1 C5 C6 4.2(6) . . . . ?
C1 N1 C5 C4 -2.0(8) . . . . ?
Co1 N1 C5 C4 -175.2(4) . . . . ?
C9 C4 C5 N1 178.2(5) . . . . ?
C3 C4 C5 N1 2.2(8) . . . . ?
C9 C4 C5 C6 -1.2(8) . . . . ?
C3 C4 C5 C6 -177.2(5) . . . . ?
C12 N2 C6 C7 -0.5(9) . . . . ?
Co1 N2 C6 C7 172.9(5) . . . . ?
C12 N2 C6 C5 178.0(5) . . . . ?
Co1 N2 C6 C5 -8.6(6) . . . . ?
N1 C5 C6 N2 2.3(7) . . . . ?
C4 C5 C6 N2 -178.3(5) . . . . ?
N1 C5 C6 C7 -179.2(5) . . . . ?
C4 C5 C6 C7 0.3(8) . . . . ?
N2 C6 C7 C10 -3.0(9) . . . . ?
C5 C6 C7 C10 178.6(6) . . . . ?
N2 C6 C7 C8 179.7(6) . . . . ?
C5 C6 C7 C8 1.3(9) . . . . ?
C6 C7 C8 C9 -2.0(10) . . . . ?
C10 C7 C8 C9 -179.0(7) . . . . ?
C7 C8 C9 C4 1.1(11) . . . . ?
C3 C4 C9 C8 176.1(6) . . . . ?
C5 C4 C9 C8 0.5(10) . . . . ?
C6 C7 C10 C11 5.2(10) . . . . ?
C8 C7 C10 C11 -177.8(7) . . . . ?
C7 C10 C11 C12 -4.0(11) . . . . ?
C6 N2 C12 C11 1.8(9) . . . . ?
Co1 N2 C12 C11 -171.4(5) . . . . ?
C6 N2 C12 C13 -176.5(5) . . . . ?
Co1 N2 C12 C13 10.2(7) . . . . ?
C10 C11 C12 N2 0.4(10) . . . . ?
C10 C11 C12 C13 178.5(6) . . . . ?
C14 N3 C13 C12 170.7(5) . . . . ?
Co1 N3 C13 C12 1.0(7) . . . . ?
N2 C12 C13 N3 -7.0(8) . . . . ?
C11 C12 C13 N3 174.7(6) . . . . ?
C13 N3 C14 C15 144.1(5) . . . . ?
Co1 N3 C14 C15 -47.3(6) . . . . ?
C13 N3 C14 C19 -42.1(7) . . . . ?
Co1 N3 C14 C19 126.5(5) . . . . ?
C19 C14 C15 C16 2.6(8) . . . . ?
N3 C14 C15 C16 176.5(5) . . . . ?
C14 C15 C16 C17 -0.7(8) . . . . ?
C15 C16 C17 C18 -2.4(8) . . . . ?
C15 C16 C17 S1 176.1(4) . . . . ?
C201 S1 C17 C18 -15.9(6) . . . . ?
C201 S1 C17 C16 165.7(4) . . . . ?
C16 C17 C18 C19 3.6(8) . . . . ?
S1 C17 C18 C19 -174.8(4) . . . . ?
C15 C14 C19 C18 -1.4(8) . . . . ?
N3 C14 C19 C18 -175.2(5) . . . . ?
C17 C18 C19 C14 -1.7(8) . . . . ?
C25 N4 C21 C22 0.6(8) . . . . ?
Co2 N4 C21 C22 172.3(4) . . . . ?
N4 C21 C22 C23 -0.1(9) . . . . ?
C21 C22 C23 C24 0.7(9) . . . . ?
C22 C23 C24 C29 178.3(7) . . . . ?
C22 C23 C24 C25 -1.6(9) . . . . ?
C21 N4 C25 C26 178.9(5) . . . . ?
Co2 N4 C25 C26 5.5(6) . . . . ?
C21 N4 C25 C24 -1.7(8) . . . . ?
Co2 N4 C25 C24 -175.1(5) . . . . ?
C29 C24 C25 N4 -177.8(6) . . . . ?
C23 C24 C25 N4 2.2(9) . . . . ?
C29 C24 C25 C26 1.6(9) . . . . ?
C23 C24 C25 C26 -178.4(5) . . . . ?
C32 N5 C26 C25 -180.0(5) . . . . ?
Co2 N5 C26 C25 -2.2(7) . . . . ?
C32 N5 C26 C27 -0.7(9) . . . . ?
Co2 N5 C26 C27 177.1(5) . . . . ?
N4 C25 C26 N5 -2.7(8) . . . . ?
C24 C25 C26 N5 177.9(5) . . . . ?
N4 C25 C26 C27 178.0(6) . . . . ?
C24 C25 C26 C27 -1.4(9) . . . . ?
N5 C26 C27 C30 0.5(9) . . . . ?
C25 C26 C27 C30 179.7(6) . . . . ?
N5 C26 C27 C28 -178.8(6) . . . . ?
C25 C26 C27 C28 0.5(9) . . . . ?
C30 C27 C28 C29 -179.0(8) . . . . ?
C26 C27 C28 C29 0.1(11) . . . . ?
C27 C28 C29 C24 0.1(13) . . . . ?
C25 C24 C29 C28 -1.0(11) . . . . ?
C23 C24 C29 C28 179.0(7) . . . . ?
C26 C27 C30 C31 0.7(10) . . . . ?
C28 C27 C30 C31 179.8(7) . . . . ?
C27 C30 C31 C32 -1.6(10) . . . . ?
C26 N5 C32 C31 -0.3(9) . . . . ?
Co2 N5 C32 C31 -178.1(5) . . . . ?
C26 N5 C32 C33 -176.8(5) . . . . ?
Co2 N5 C32 C33 5.5(7) . . . . ?
C30 C31 C32 N5 1.4(10) . . . . ?
C30 C31 C32 C33 177.4(6) . . . . ?
C34 N6 C33 C32 169.1(5) . . . . ?
Co2 N6 C33 C32 -0.1(7) . . . . ?
N5 C32 C33 N6 -3.3(8) . . . . ?
C31 C32 C33 N6 -179.6(6) . . . . ?
C33 N6 C34 C39 -33.8(8) . . . . ?
Co2 N6 C34 C39 134.4(5) . . . . ?
C33 N6 C34 C35 152.3(6) . . . . ?
Co2 N6 C34 C35 -39.5(7) . . . . ?
C39 C34 C35 C36 0.1(9) . . . . ?
N6 C34 C35 C36 174.2(5) . . . . ?
C34 C35 C36 C37 -1.0(9) . . . . ?
C35 C36 C37 C38 1.5(9) . . . . ?
C35 C36 C37 S2 177.6(5) . . . . ?
C204 S2 C37 C38 -25.4(6) . . . . ?
C204 S2 C37 C36 158.7(5) . . . . ?
C36 C37 C38 C39 -1.1(9) . . . . ?
S2 C37 C38 C39 -176.9(5) . . . . ?
C35 C34 C39 C38 0.3(9) . . . . ?
N6 C34 C39 C38 -173.6(6) . . . . ?
C37 C38 C39 C34 0.3(10) . . . . ?
C45 N7 C41 C42 -2.6(13) . . . . ?
Co3 N7 C41 C42 171.5(7) . . . . ?
N7 C41 C42 C43 2.8(16) . . . . ?
C41 C42 C43 C44 -3.0(17) . . . . ?
C42 C43 C44 C49 -179.4(11) . . . . ?
C42 C43 C44 C45 2.9(15) . . . . ?
C41 N7 C45 C46 -179.7(7) . . . . ?
Co3 N7 C45 C46 5.1(8) . . . . ?
C41 N7 C45 C44 2.7(11) . . . . ?
Co3 N7 C45 C44 -172.5(6) . . . . ?
C49 C44 C45 N7 179.4(8) . . . . ?
C43 C44 C45 N7 -2.8(12) . . . . ?
C49 C44 C45 C46 1.8(12) . . . . ?
C43 C44 C45 C46 179.6(8) . . . . ?
C52 N8 C46 C45 176.8(6) . . . . ?
Co3 N8 C46 C45 -12.9(8) . . . . ?
C52 N8 C46 C47 0.0(10) . . . . ?
Co3 N8 C46 C47 170.4(5) . . . . ?
N7 C45 C46 N8 4.4(9) . . . . ?
C44 C45 C46 N8 -177.9(7) . . . . ?
N7 C45 C46 C47 -178.9(6) . . . . ?
C44 C45 C46 C47 -1.2(11) . . . . ?
N8 C46 C47 C50 -2.5(11) . . . . ?
C45 C46 C47 C50 -179.0(7) . . . . ?
N8 C46 C47 C48 177.3(7) . . . . ?
C45 C46 C47 C48 0.8(11) . . . . ?
C50 C47 C48 C49 178.7(10) . . . . ?
C46 C47 C48 C49 -1.1(14) . . . . ?
C47 C48 C49 C44 1.9(17) . . . . ?
C43 C44 C49 C48 -179.8(11) . . . . ?
C45 C44 C49 C48 -2.2(15) . . . . ?
C46 C47 C50 C51 5.8(12) . . . . ?
C48 C47 C50 C51 -174.0(9) . . . . ?
C47 C50 C51 C52 -6.7(13) . . . . ?
C46 N8 C52 C51 -0.8(10) . . . . ?
Co3 N8 C52 C51 -171.0(5) . . . . ?
C46 N8 C52 C53 -177.5(6) . . . . ?
Co3 N8 C52 C53 12.4(8) . . . . ?
C50 C51 C52 N8 4.2(11) . . . . ?
C50 C51 C52 C53 -179.7(7) . . . . ?
C54 N9 C53 C52 172.3(5) . . . . ?
Co3 N9 C53 C52 1.3(7) . . . . ?
N8 C52 C53 N9 -8.5(9) . . . . ?
C51 C52 C53 N9 175.1(7) . . . . ?
C53 N9 C54 C59 146.0(6) . . . . ?
Co3 N9 C54 C59 -43.9(7) . . . . ?
C53 N9 C54 C55 -41.6(9) . . . . ?
Co3 N9 C54 C55 128.5(5) . . . . ?
C59 C54 C55 C56 -0.8(9) . . . . ?
N9 C54 C55 C56 -173.0(6) . . . . ?
C54 C55 C56 C57 -0.7(10) . . . . ?
C55 C56 C57 C58 0.7(10) . . . . ?
C55 C56 C57 S3 -175.3(5) . . . . ?
C207 S3 C57 C56 -24.7(7) . . . . ?
C207 S3 C57 C58 159.2(5) . . . . ?
C56 C57 C58 C59 0.8(9) . . . . ?
S3 C57 C58 C59 177.1(5) . . . . ?
C55 C54 C59 C58 2.2(9) . . . . ?
N9 C54 C59 C58 174.8(5) . . . . ?
C57 C58 C59 C54 -2.3(9) . . . . ?
C65 N10 C61 C62 2.0(12) . . . . ?
Co4 N10 C61 C62 169.8(7) . . . . ?
N10 C61 C62 C63 0.5(15) . . . . ?
C61 C62 C63 C64 -2.7(15) . . . . ?
C62 C63 C64 C69 -175.9(10) . . . . ?
C62 C63 C64 C65 2.3(14) . . . . ?
C61 N10 C65 C64 -2.3(11) . . . . ?
Co4 N10 C65 C64 -172.7(6) . . . . ?
C61 N10 C65 C66 178.3(7) . . . . ?
Co4 N10 C65 C66 7.9(8) . . . . ?
C69 C64 C65 N10 178.5(8) . . . . ?
C63 C64 C65 N10 0.2(12) . . . . ?
C69 C64 C65 C66 -2.1(12) . . . . ?
C63 C64 C65 C66 179.6(7) . . . . ?
C72 N11 C66 C65 178.3(6) . . . . ?
Co4 N11 C66 C65 -12.9(8) . . . . ?
C72 N11 C66 C67 0.5(10) . . . . ?
Co4 N11 C66 C67 169.3(6) . . . . ?
N10 C65 C66 N11 2.4(10) . . . . ?
C64 C65 C66 N11 -177.0(7) . . . . ?
N10 C65 C66 C67 -179.7(7) . . . . ?
C64 C65 C66 C67 0.8(11) . . . . ?
N11 C66 C67 C70 -0.4(12) . . . . ?
C65 C66 C67 C70 -178.1(8) . . . . ?
N11 C66 C67 C68 -179.7(7) . . . . ?
C65 C66 C67 C68 2.6(12) . . . . ?
C70 C67 C68 C69 175.8(10) . . . . ?
C66 C67 C68 C69 -4.9(14) . . . . ?
C67 C68 C69 C64 3.8(16) . . . . ?
C65 C64 C69 C68 -0.2(15) . . . . ?
C63 C64 C69 C68 177.9(10) . . . . ?
C66 C67 C70 C71 1.3(13) . . . . ?
C68 C67 C70 C71 -179.4(9) . . . . ?
C67 C70 C71 C72 -2.4(14) . . . . ?
C66 N11 C72 C71 -1.6(11) . . . . ?
Co4 N11 C72 C71 -170.0(6) . . . . ?
C66 N11 C72 C73 -177.6(6) . . . . ?
Co4 N11 C72 C73 14.0(8) . . . . ?
C70 C71 C72 N11 2.5(12) . . . . ?
C70 C71 C72 C73 178.0(8) . . . . ?
C74 N12 C73 C72 173.8(6) . . . . ?
Co4 N12 C73 C72 3.6(8) . . . . ?
N11 C72 C73 N12 -10.8(9) . . . . ?
C71 C72 C73 N12 173.2(7) . . . . ?
C73 N12 C74 C79 141.5(7) . . . . ?
Co4 N12 C74 C79 -48.9(8) . . . . ?
C73 N12 C74 C75 -44.9(9) . . . . ?
Co4 N12 C74 C75 124.7(6) . . . . ?
C79 C74 C75 C76 -1.8(10) . . . . ?
N12 C74 C75 C76 -175.3(6) . . . . ?
C74 C75 C76 C77 -1.6(10) . . . . ?
C75 C76 C77 C78 3.1(10) . . . . ?
C75 C76 C77 S4 -177.1(5) . . . . ?
C210 S4 C77 C78 171.1(5) . . . . ?
C210 S4 C77 C76 -8.7(7) . . . . ?
C76 C77 C78 C79 -1.0(10) . . . . ?
S4 C77 C78 C79 179.2(6) . . . . ?
C77 C78 C79 C74 -2.4(11) . . . . ?
C75 C74 C79 C78 3.8(11) . . . . ?
N12 C74 C79 C78 177.4(6) . . . . ?
C85 N13 C81 C82 0.4(15) . . . . ?
Co5 N13 C81 C82 176.6(7) . . . . ?
N13 C81 C82 C83 -4.2(18) . . . . ?
C81 C82 C83 C84 5(2) . . . . ?
C82 C83 C84 C85 -1.7(19) . . . . ?
C82 C83 C84 C89 174.8(12) . . . . ?
C81 N13 C85 C84 2.8(14) . . . . ?
Co5 N13 C85 C84 -174.1(7) . . . . ?
C81 N13 C85 C86 -179.6(9) . . . . ?
Co5 N13 C85 C86 3.6(10) . . . . ?
C83 C84 C85 N13 -2.2(15) . . . . ?
C89 C84 C85 N13 -178.9(10) . . . . ?
C83 C84 C85 C86 -179.8(10) . . . . ?
C89 C84 C85 C86 3.5(15) . . . . ?
C92 N14 C86 C85 175.5(9) . . . . ?
Co5 N14 C86 C85 -11.8(12) . . . . ?
C92 N14 C86 C87 2.3(15) . . . . ?
Co5 N14 C86 C87 175.0(8) . . . . ?
N13 C85 C86 N14 5.1(14) . . . . ?
C84 C85 C86 N14 -177.2(8) . . . . ?
N13 C85 C86 C87 178.6(8) . . . . ?
C84 C85 C86 C87 -3.7(15) . . . . ?
N14 C86 C87 C90 -4.3(17) . . . . ?
C85 C86 C87 C90 -177.2(11) . . . . ?
N14 C86 C87 C88 -177.6(12) . . . . ?
C85 C86 C87 C88 9.4(17) . . . . ?
C90 C87 C88 C89 172.0(17) . . . . ?
C86 C87 C88 C89 -16(2) . . . . ?
C87 C88 C89 C84 16(3) . . . . ?
C83 C84 C89 C88 174.4(15) . . . . ?
C85 C84 C89 C88 -9(2) . . . . ?
C88 C87 C90 C91 177.6(14) . . . . ?
C86 C87 C90 C91 5(2) . . . . ?
C87 C90 C91 C92 -4(2) . . . . ?
C86 N14 C92 C91 -0.8(15) . . . . ?
Co5 N14 C92 C91 -173.3(7) . . . . ?
C86 N14 C92 C93 -179.6(8) . . . . ?
Co5 N14 C92 C93 7.9(11) . . . . ?
C90 C91 C92 N14 1.7(17) . . . . ?
C90 C91 C92 C93 -179.7(11) . . . . ?
C94 N15 C93 C92 170.8(7) . . . . ?
Co5 N15 C93 C92 0.4(10) . . . . ?
N14 C92 C93 N15 -5.2(13) . . . . ?
C91 C92 C93 N15 176.1(10) . . . . ?
C93 N15 C94 C99 143.0(7) . . . . ?
Co5 N15 C94 C99 -47.5(8) . . . . ?
C93 N15 C94 C95 -42.0(10) . . . . ?
Co5 N15 C94 C95 127.5(6) . . . . ?
C99 C94 C95 C96 1.3(10) . . . . ?
N15 C94 C95 C96 -173.7(6) . . . . ?
C94 C95 C96 C97 -2.9(10) . . . . ?
C95 C96 C97 C98 2.8(9) . . . . ?
C95 C96 C97 S5 -175.5(5) . . . . ?
C213 S5 C97 C96 -13.3(6) . . . . ?
C213 S5 C97 C98 168.3(5) . . . . ?
C96 C97 C98 C99 -1.1(9) . . . . ?
S5 C97 C98 C99 177.4(5) . . . . ?
C97 C98 C99 C94 -0.5(10) . . . . ?
C95 C94 C99 C98 0.4(10) . . . . ?
N15 C94 C99 C98 175.5(6) . . . . ?
C105 N16 C101 C102 -0.5(8) . . . . ?
Co1 N16 C101 C102 171.3(4) . . . . ?
N16 C101 C102 C103 -0.3(9) . . . . ?
C101 C102 C103 C104 0.7(9) . . . . ?
C102 C103 C104 C105 -0.4(9) . . . . ?
C102 C103 C104 C109 178.9(7) . . . . ?
C101 N16 C105 C104 0.9(9) . . . . ?
Co1 N16 C105 C104 -172.3(5) . . . . ?
C101 N16 C105 C106 -179.3(5) . . . . ?
Co1 N16 C105 C106 7.5(6) . . . . ?
C103 C104 C105 N16 -0.5(9) . . . . ?
C109 C104 C105 N16 -179.8(6) . . . . ?
C103 C104 C105 C106 179.7(5) . . . . ?
C109 C104 C105 C106 0.3(9) . . . . ?
C112 N17 C106 C107 -3.5(10) . . . . ?
Co1 N17 C106 C107 171.5(5) . . . . ?
C112 N17 C106 C105 178.6(6) . . . . ?
Co1 N17 C106 C105 -6.4(8) . . . . ?
N16 C105 C106 N17 -1.4(8) . . . . ?
C104 C105 C106 N17 178.4(6) . . . . ?
N16 C105 C106 C107 -179.4(6) . . . . ?
C104 C105 C106 C107 0.5(10) . . . . ?
N17 C106 C107 C110 3.9(11) . . . . ?
C105 C106 C107 C110 -178.3(7) . . . . ?
N17 C106 C107 C108 179.8(7) . . . . ?
C105 C106 C107 C108 -2.4(11) . . . . ?
C106 C107 C108 C109 3.7(13) . . . . ?
C110 C107 C108 C109 179.3(9) . . . . ?
C107 C108 C109 C104 -3.0(14) . . . . ?
C103 C104 C109 C108 -178.3(8) . . . . ?
C105 C104 C109 C108 0.9(12) . . . . ?
C106 C107 C110 C111 -2.2(13) . . . . ?
C108 C107 C110 C111 -177.7(9) . . . . ?
C107 C110 C111 C112 0.1(13) . . . . ?
C106 N17 C112 C111 1.2(10) . . . . ?
Co1 N17 C112 C111 -173.7(5) . . . . ?
C106 N17 C112 C113 -177.0(6) . . . . ?
Co1 N17 C112 C113 8.1(7) . . . . ?
C110 C111 C112 N17 0.4(11) . . . . ?
C110 C111 C112 C113 178.4(7) . . . . ?
C114 N18 C113 C112 171.2(5) . . . . ?
Co1 N18 C113 C112 1.4(7) . . . . ?
N17 C112 C113 N18 -5.9(9) . . . . ?
C111 C112 C113 N18 176.0(7) . . . . ?
C113 N18 C114 C115 145.3(6) . . . . ?
Co1 N18 C114 C115 -46.1(6) . . . . ?
C113 N18 C114 C119 -36.8(8) . . . . ?
Co1 N18 C114 C119 131.8(4) . . . . ?
C119 C114 C115 C116 1.6(8) . . . . ?
N18 C114 C115 C116 179.5(5) . . . . ?
C114 C115 C116 C117 -0.6(8) . . . . ?
C115 C116 C117 C118 -0.8(8) . . . . ?
C115 C116 C117 S6 174.8(4) . . . . ?
C221 S6 C117 C118 -22.4(6) . . . . ?
C221 S6 C117 C116 162.4(4) . . . . ?
C116 C117 C118 C119 1.2(8) . . . . ?
S6 C117 C118 C119 -173.9(4) . . . . ?
C117 C118 C119 C114 -0.2(8) . . . . ?
C115 C114 C119 C118 -1.2(8) . . . . ?
N18 C114 C119 C118 -179.0(5) . . . . ?
C125 N19 C121 C122 0.2(8) . . . . ?
Co2 N19 C121 C122 173.5(4) . . . . ?
N19 C121 C122 C123 0.4(10) . . . . ?
C121 C122 C123 C124 -1.4(10) . . . . ?
C122 C123 C124 C125 1.7(10) . . . . ?
C122 C123 C124 C129 -178.6(7) . . . . ?
C121 N19 C125 C124 0.2(8) . . . . ?
Co2 N19 C125 C124 -174.3(5) . . . . ?
C121 N19 C125 C126 -178.9(5) . . . . ?
Co2 N19 C125 C126 6.5(6) . . . . ?
C129 C124 C125 N19 179.2(6) . . . . ?
C123 C124 C125 N19 -1.2(9) . . . . ?
C129 C124 C125 C126 -1.7(9) . . . . ?
C123 C124 C125 C126 178.0(6) . . . . ?
C132 N20 C126 C127 -0.9(9) . . . . ?
Co2 N20 C126 C127 170.7(5) . . . . ?
C132 N20 C126 C125 178.7(5) . . . . ?
Co2 N20 C126 C125 -9.7(7) . . . . ?
N19 C125 C126 N20 1.4(8) . . . . ?
C124 C125 C126 N20 -177.8(5) . . . . ?
N19 C125 C126 C127 -179.0(5) . . . . ?
C124 C125 C126 C127 1.8(9) . . . . ?
N20 C126 C127 C130 -1.1(9) . . . . ?
C125 C126 C127 C130 179.4(6) . . . . ?
N20 C126 C127 C128 179.9(6) . . . . ?
C125 C126 C127 C128 0.3(9) . . . . ?
C130 C127 C128 C129 178.5(8) . . . . ?
C126 C127 C128 C129 -2.5(11) . . . . ?
C127 C128 C129 C124 2.7(12) . . . . ?
C125 C124 C129 C128 -0.5(11) . . . . ?
C123 C124 C129 C128 179.9(7) . . . . ?
C126 C127 C130 C131 2.5(10) . . . . ?
C128 C127 C130 C131 -178.5(7) . . . . ?
C127 C130 C131 C132 -2.0(11) . . . . ?
C126 N20 C132 C131 1.4(9) . . . . ?
Co2 N20 C132 C131 -170.1(5) . . . . ?
C126 N20 C132 C133 -175.1(5) . . . . ?
Co2 N20 C132 C133 13.4(7) . . . . ?
C130 C131 C132 N20 0.1(10) . . . . ?
C130 C131 C132 C133 176.0(7) . . . . ?
C134 N21 C133 C132 168.1(5) . . . . ?
Co2 N21 C133 C132 -1.1(7) . . . . ?
N20 C132 C133 N21 -7.5(8) . . . . ?
C131 C132 C133 N21 176.3(6) . . . . ?
C133 N21 C134 C139 141.4(6) . . . . ?
Co2 N21 C134 C139 -50.3(7) . . . . ?
C133 N21 C134 C135 -42.7(8) . . . . ?
Co2 N21 C134 C135 125.6(5) . . . . ?
C139 C134 C135 C136 1.0(9) . . . . ?
N21 C134 C135 C136 -174.8(5) . . . . ?
C134 C135 C136 C137 -2.2(9) . . . . ?
C135 C136 C137 C138 1.9(9) . . . . ?
C135 C136 C137 S7 -175.8(5) . . . . ?
C224 S7 C137 C138 174.7(5) . . . . ?
C224 S7 C137 C136 -7.5(6) . . . . ?
C136 C137 C138 C139 -0.4(9) . . . . ?
S7 C137 C138 C139 177.5(4) . . . . ?
C135 C134 C139 C138 0.5(9) . . . . ?
N21 C134 C139 C138 176.4(5) . . . . ?
C137 C138 C139 C134 -0.8(9) . . . . ?
C145 N22 C141 C142 -2.2(11) . . . . ?
Co3 N22 C141 C142 173.0(6) . . . . ?
N22 C141 C142 C143 -0.3(14) . . . . ?
C141 C142 C143 C144 0.9(14) . . . . ?
C142 C143 C144 C149 176.2(9) . . . . ?
C142 C143 C144 C145 0.9(14) . . . . ?
C141 N22 C145 C146 -176.1(6) . . . . ?
Co3 N22 C145 C146 7.6(7) . . . . ?
C141 N22 C145 C144 4.1(10) . . . . ?
Co3 N22 C145 C144 -172.1(6) . . . . ?
C149 C144 C145 N22 -179.3(7) . . . . ?
C143 C144 C145 N22 -3.5(12) . . . . ?
C149 C144 C145 C146 1.0(11) . . . . ?
C143 C144 C145 C146 176.7(7) . . . . ?
C152 N23 C146 C147 1.1(10) . . . . ?
Co3 N23 C146 C147 174.0(5) . . . . ?
C152 N23 C146 C145 176.9(6) . . . . ?
Co3 N23 C146 C145 -10.1(8) . . . . ?
N22 C145 C146 N23 0.9(9) . . . . ?
C144 C145 C146 N23 -179.3(6) . . . . ?
N22 C145 C146 C147 176.7(6) . . . . ?
C144 C145 C146 C147 -3.5(11) . . . . ?
N23 C146 C147 C150 -3.0(10) . . . . ?
C145 C146 C147 C150 -178.7(7) . . . . ?
N23 C146 C147 C148 179.3(7) . . . . ?
C145 C146 C147 C148 3.7(11) . . . . ?
C146 C147 C148 C149 -1.4(13) . . . . ?
C150 C147 C148 C149 -178.9(9) . . . . ?
C147 C148 C149 C144 -1.0(15) . . . . ?
C145 C144 C149 C148 1.3(14) . . . . ?
C143 C144 C149 C148 -174.0(10) . . . . ?
C146 C147 C150 C151 3.5(12) . . . . ?
C148 C147 C150 C151 -179.1(8) . . . . ?
C147 C150 C151 C152 -2.0(11) . . . . ?
C146 N23 C152 C151 0.6(9) . . . . ?
Co3 N23 C152 C151 -172.3(5) . . . . ?
C146 N23 C152 C153 -178.6(5) . . . . ?
Co3 N23 C152 C153 8.6(7) . . . . ?
C150 C151 C152 N23 -0.1(10) . . . . ?
C150 C151 C152 C153 178.9(7) . . . . ?
C154 N24 C153 C152 171.9(5) . . . . ?
Co3 N24 C153 C152 1.4(7) . . . . ?
N23 C152 C153 N24 -6.3(8) . . . . ?
C151 C152 C153 N24 174.6(6) . . . . ?
C153 N24 C154 C159 -37.5(8) . . . . ?
Co3 N24 C154 C159 132.2(5) . . . . ?
C153 N24 C154 C155 147.5(6) . . . . ?
Co3 N24 C154 C155 -42.9(7) . . . . ?
C159 C154 C155 C156 -0.5(9) . . . . ?
N24 C154 C155 C156 174.7(6) . . . . ?
C154 C155 C156 C157 -0.1(10) . . . . ?
C155 C156 C157 C158 -0.5(10) . . . . ?
C155 C156 C157 S8 176.6(5) . . . . ?
C227 S8 C157 C158 -13.3(7) . . . . ?
C227 S8 C157 C156 169.7(5) . . . . ?
C156 C157 C158 C159 1.7(10) . . . . ?
S8 C157 C158 C159 -175.2(5) . . . . ?
C155 C154 C159 C158 1.6(9) . . . . ?
N24 C154 C159 C158 -173.2(6) . . . . ?
C157 C158 C159 C154 -2.3(10) . . . . ?
C165 N25 C161 C162 -3.3(15) . . . . ?
Co4 N25 C161 C162 170.8(8) . . . . ?
N25 C161 C162 C163 5(2) . . . . ?
C161 C162 C163 C164 -9(2) . . . . ?
C162 C163 C164 C169 -179.4(14) . . . . ?
C162 C163 C164 C165 11(2) . . . . ?
C161 N25 C165 C166 -177.5(8) . . . . ?
Co4 N25 C165 C166 7.2(9) . . . . ?
C161 N25 C165 C164 5.0(13) . . . . ?
Co4 N25 C165 C164 -170.2(7) . . . . ?
C169 C164 C165 N25 -179.1(9) . . . . ?
C163 C164 C165 N25 -8.0(15) . . . . ?
C169 C164 C165 C166 3.5(14) . . . . ?
C163 C164 C165 C166 174.5(10) . . . . ?
C172 N26 C166 C167 -3.6(11) . . . . ?
Co4 N26 C166 C167 172.2(6) . . . . ?
C172 N26 C166 C165 174.5(7) . . . . ?
Co4 N26 C166 C165 -9.6(9) . . . . ?
N25 C165 C166 N26 0.7(11) . . . . ?
C164 C165 C166 N26 178.3(7) . . . . ?
N25 C165 C166 C167 178.9(7) . . . . ?
C164 C165 C166 C167 -3.5(13) . . . . ?
N26 C166 C167 C170 2.5(13) . . . . ?
C165 C166 C167 C170 -175.5(9) . . . . ?
N26 C166 C167 C168 -177.9(8) . . . . ?
C165 C166 C167 C168 4.1(13) . . . . ?
C166 C167 C168 C169 -4.6(16) . . . . ?
C170 C167 C168 C169 174.9(12) . . . . ?
C167 C168 C169 C164 5(2) . . . . ?
C163 C164 C169 C168 -173.7(14) . . . . ?
C165 C164 C169 C168 -4.3(19) . . . . ?
C166 C167 C170 C171 4.2(15) . . . . ?
C168 C167 C170 C171 -175.3(10) . . . . ?
C167 C170 C171 C172 -9.6(15) . . . . ?
C166 N26 C172 C171 -1.9(12) . . . . ?
Co4 N26 C172 C171 -177.7(6) . . . . ?
C166 N26 C172 C173 -177.4(6) . . . . ?
Co4 N26 C172 C173 6.8(9) . . . . ?
C170 C171 C172 N26 8.4(14) . . . . ?
C170 C171 C172 C173 -176.8(9) . . . . ?
C174 N27 C173 C172 174.5(6) . . . . ?
Co4 N27 C173 C172 3.0(8) . . . . ?
N26 C172 C173 N27 -6.2(10) . . . . ?
C171 C172 C173 N27 178.7(8) . . . . ?
C173 N27 C174 C179 152.9(7) . . . . ?
Co4 N27 C174 C179 -36.6(8) . . . . ?
C173 N27 C174 C175 -32.3(9) . . . . ?
Co4 N27 C174 C175 138.2(5) . . . . ?
C179 C174 C175 C176 -1.4(10) . . . . ?
N27 C174 C175 C176 -176.2(6) . . . . ?
C174 C175 C176 C177 -0.4(10) . . . . ?
C175 C176 C177 C178 3.3(10) . . . . ?
C175 C176 C177 S9 -174.0(5) . . . . ?
C230 S9 C177 C176 -28.9(7) . . . . ?
C230 S9 C177 C178 153.7(5) . . . . ?
C176 C177 C178 C179 -4.4(10) . . . . ?
S9 C177 C178 C179 173.0(5) . . . . ?
C175 C174 C179 C178 0.2(10) . . . . ?
N27 C174 C179 C178 175.1(6) . . . . ?
C177 C178 C179 C174 2.7(11) . . . . ?
C185 N28 C181 C182 3.1(9) . . . . ?
Co5 N28 C181 C182 176.1(5) . . . . ?
N28 C181 C182 C183 -3.7(10) . . . . ?
C181 C182 C183 C184 1.6(10) . . . . ?
C182 C183 C184 C189 177.6(7) . . . . ?
C182 C183 C184 C185 0.7(9) . . . . ?
C181 N28 C185 C186 179.3(6) . . . . ?
Co5 N28 C185 C186 5.0(7) . . . . ?
C181 N28 C185 C184 -0.5(9) . . . . ?
Co5 N28 C185 C184 -174.8(5) . . . . ?
C189 C184 C185 N28 -178.5(6) . . . . ?
C183 C184 C185 N28 -1.3(9) . . . . ?
C189 C184 C185 C186 1.7(9) . . . . ?
C183 C184 C185 C186 178.8(6) . . . . ?
C192 N29 C186 C185 176.7(6) . . . . ?
Co5 N29 C186 C185 -6.9(8) . . . . ?
C192 N29 C186 C187 -0.7(10) . . . . ?
Co5 N29 C186 C187 175.7(5) . . . . ?
N28 C185 C186 N29 0.6(9) . . . . ?
C184 C185 C186 N29 -179.5(6) . . . . ?
N28 C185 C186 C187 178.0(6) . . . . ?
C184 C185 C186 C187 -2.1(9) . . . . ?
N29 C186 C187 C190 0.2(11) . . . . ?
C185 C186 C187 C190 -177.0(7) . . . . ?
N29 C186 C187 C188 179.4(6) . . . . ?
C185 C186 C187 C188 2.2(10) . . . . ?
C190 C187 C188 C189 177.3(8) . . . . ?
C186 C187 C188 C189 -1.9(11) . . . . ?
C187 C188 C189 C184 1.6(11) . . . . ?
C185 C184 C189 C188 -1.4(10) . . . . ?
C183 C184 C189 C188 -178.2(7) . . . . ?
C186 C187 C190 C191 0.3(12) . . . . ?
C188 C187 C190 C191 -178.9(8) . . . . ?
C187 C190 C191 C192 -0.3(13) . . . . ?
C186 N29 C192 C191 0.6(11) . . . . ?
Co5 N29 C192 C191 -175.7(6) . . . . ?
C186 N29 C192 C193 -176.0(7) . . . . ?
Co5 N29 C192 C193 7.7(9) . . . . ?
C190 C191 C192 N29 -0.1(12) . . . . ?
C190 C191 C192 C193 176.0(8) . . . . ?
C194 N30 C193 C192 172.1(7) . . . . ?
Co5 N30 C193 C192 0.0(9) . . . . ?
N29 C192 C193 N30 -4.8(11) . . . . ?
C191 C192 C193 N30 178.8(8) . . . . ?
C193 N30 C194 C199 -38.4(11) . . . . ?
Co5 N30 C194 C199 132.8(6) . . . . ?
C193 N30 C194 C195 144.4(8) . . . . ?
Co5 N30 C194 C195 -44.4(9) . . . . ?
C199 C194 C195 C196 -0.7(11) . . . . ?
N30 C194 C195 C196 176.5(6) . . . . ?
C194 C195 C196 C197 0.5(11) . . . . ?
C195 C196 C197 C198 -1.9(10) . . . . ?
C195 C196 C197 S10 177.2(5) . . . . ?
C233 S10 C197 C198 -17.7(6) . . . . ?
C233 S10 C197 C196 163.2(5) . . . . ?
C196 C197 C198 C199 3.5(9) . . . . ?
S10 C197 C198 C199 -175.6(5) . . . . ?
C195 C194 C199 C198 2.2(10) . . . . ?
N30 C194 C199 C198 -174.9(6) . . . . ?
C197 C198 C199 C194 -3.6(9) . . . . ?
C17 S1 C201 C202 130.4(4) . . . . ?
C17 S1 C201 C215 -59.8(5) . . . . ?
C215 C201 C202 C203 0.0(8) . . . . ?
S1 C201 C202 C203 169.8(4) . . . . ?
C201 C202 C203 C217 8.3(7) . . . . ?
C201 C202 C203 C204 -159.0(5) . . . . ?
C217 C203 C204 C205 -11.1(7) . . . . ?
C202 C203 C204 C205 156.2(5) . . . . ?
C217 C203 C204 S2 -179.1(4) . . . . ?
C202 C203 C204 S2 -11.7(8) . . . . ?
C37 S2 C204 C205 136.0(4) . . . . ?
C37 S2 C204 C203 -55.5(5) . . . . ?
C203 C204 C205 C206 2.8(8) . . . . ?
S2 C204 C205 C206 171.5(4) . . . . ?
C204 C205 C206 C218 7.7(7) . . . . ?
C204 C205 C206 C207 -160.2(6) . . . . ?
C218 C206 C207 C208 -11.1(8) . . . . ?
C205 C206 C207 C208 156.7(6) . . . . ?
C218 C206 C207 S3 -177.5(4) . . . . ?
C205 C206 C207 S3 -9.7(9) . . . . ?
C57 S3 C207 C208 136.0(5) . . . . ?
C57 S3 C207 C206 -56.9(6) . . . . ?
C206 C207 C208 C209 1.7(9) . . . . ?
S3 C207 C208 C209 169.3(4) . . . . ?
C207 C208 C209 C219 9.2(8) . . . . ?
C207 C208 C209 C210 -157.3(6) . . . . ?
C219 C209 C210 C211 -8.2(9) . . . . ?
C208 C209 C210 C211 158.5(6) . . . . ?
C219 C209 C210 S4 -175.7(4) . . . . ?
C208 C209 C210 S4 -9.0(9) . . . . ?
C77 S4 C210 C211 127.2(5) . . . . ?
C77 S4 C210 C209 -64.5(6) . . . . ?
C209 C210 C211 C212 -1.6(9) . . . . ?
S4 C210 C211 C212 166.5(5) . . . . ?
C210 C211 C212 C220 9.7(8) . . . . ?
C210 C211 C212 C213 -157.7(6) . . . . ?
C220 C212 C213 C214 -11.1(8) . . . . ?
C211 C212 C213 C214 156.4(6) . . . . ?
C220 C212 C213 S5 -178.4(4) . . . . ?
C211 C212 C213 S5 -10.8(9) . . . . ?
C97 S5 C213 C214 132.1(5) . . . . ?
C97 S5 C213 C212 -60.2(6) . . . . ?
C212 C213 C214 C215 1.9(9) . . . . ?
S5 C213 C214 C215 169.5(5) . . . . ?
C213 C214 C215 C216 8.5(8) . . . . ?
C213 C214 C215 C201 -157.6(6) . . . . ?
C202 C201 C215 C216 -9.0(7) . . . . ?
S1 C201 C215 C216 -178.4(4) . . . . ?
C202 C201 C215 C214 157.2(6) . . . . ?
S1 C201 C215 C214 -12.2(8) . . . . ?
C214 C215 C216 C220 -9.3(8) . . . . ?
C201 C215 C216 C220 159.0(5) . . . . ?
C214 C215 C216 C217 -158.5(5) . . . . ?
C201 C215 C216 C217 9.9(8) . . . . ?
C202 C203 C217 C216 -7.7(7) . . . . ?
C204 C203 C217 C216 161.7(5) . . . . ?
C202 C203 C217 C218 -159.9(5) . . . . ?
C204 C203 C217 C218 9.5(7) . . . . ?
C215 C216 C217 C203 -1.6(8) . . . . ?
C220 C216 C217 C203 -154.8(5) . . . . ?
C215 C216 C217 C218 154.0(5) . . . . ?
C220 C216 C217 C218 0.8(6) . . . . ?
C207 C206 C218 C217 159.8(5) . . . . ?
C205 C206 C218 C217 -9.8(8) . . . . ?
C207 C206 C218 C219 10.0(8) . . . . ?
C205 C206 C218 C219 -159.5(5) . . . . ?
C203 C217 C218 C206 1.1(8) . . . . ?
C216 C217 C218 C206 -154.4(5) . . . . ?
C203 C217 C218 C219 154.9(5) . . . . ?
C216 C217 C218 C219 -0.6(6) . . . . ?
C208 C209 C219 C220 -158.9(5) . . . . ?
C210 C209 C219 C220 9.8(8) . . . . ?
C208 C209 C219 C218 -10.7(8) . . . . ?
C210 C209 C219 C218 158.0(5) . . . . ?
C206 C218 C219 C209 1.2(9) . . . . ?
C217 C218 C219 C209 -152.8(5) . . . . ?
C206 C218 C219 C220 154.2(5) . . . . ?
C217 C218 C219 C220 0.2(6) . . . . ?
C211 C212 C220 C216 -158.9(5) . . . . ?
C213 C212 C220 C216 10.7(8) . . . . ?
C211 C212 C220 C219 -8.2(8) . . . . ?
C213 C212 C220 C219 161.4(5) . . . . ?
C215 C216 C220 C212 -0.5(9) . . . . ?
C217 C216 C220 C212 152.9(5) . . . . ?
C215 C216 C220 C219 -154.0(5) . . . . ?
C217 C216 C220 C219 -0.7(6) . . . . ?
C209 C219 C220 C212 -1.8(9) . . . . ?
C218 C219 C220 C212 -154.1(5) . . . . ?
C209 C219 C220 C216 152.6(6) . . . . ?
C218 C219 C220 C216 0.3(6) . . . . ?
C117 S6 C221 C235 135.2(4) . . . . ?
C117 S6 C221 C222 -53.6(5) . . . . ?
C235 C221 C222 C236 -8.7(8) . . . . ?
S6 C221 C222 C236 -179.5(4) . . . . ?
C235 C221 C222 C223 157.0(6) . . . . ?
S6 C221 C222 C223 -13.8(8) . . . . ?
C236 C222 C223 C224 9.0(8) . . . . ?
C221 C222 C223 C224 -156.5(6) . . . . ?
C222 C223 C224 C225 1.2(8) . . . . ?
C222 C223 C224 S7 168.8(4) . . . . ?
C137 S7 C224 C223 127.6(5) . . . . ?
C137 S7 C224 C225 -64.5(5) . . . . ?
C223 C224 C225 C237 -10.7(8) . . . . ?
S7 C224 C225 C237 -177.8(4) . . . . ?
C223 C224 C225 C226 158.3(6) . . . . ?
S7 C224 C225 C226 -8.8(9) . . . . ?
C237 C225 C226 C227 11.6(8) . . . . ?
C224 C225 C226 C227 -157.3(6) . . . . ?
C225 C226 C227 C228 -0.8(9) . . . . ?
C225 C226 C227 S8 167.4(4) . . . . ?
C157 S8 C227 C226 127.3(5) . . . . ?
C157 S8 C227 C228 -64.2(6) . . . . ?
C226 C227 C228 C238 -9.4(8) . . . . ?
S8 C227 C228 C238 -177.2(4) . . . . ?
C226 C227 C228 C229 158.2(7) . . . . ?
S8 C227 C228 C229 -9.6(9) . . . . ?
C238 C228 C229 C230 9.2(9) . . . . ?
C227 C228 C229 C230 -158.1(6) . . . . ?
C228 C229 C230 C231 1.4(9) . . . . ?
C228 C229 C230 S9 169.6(5) . . . . ?
C177 S9 C230 C229 134.8(5) . . . . ?
C177 S9 C230 C231 -57.1(5) . . . . ?
C229 C230 C231 C239 -12.0(8) . . . . ?
S9 C230 C231 C239 -179.9(4) . . . . ?
C229 C230 C231 C232 158.5(6) . . . . ?
S9 C230 C231 C232 -9.4(8) . . . . ?
C239 C231 C232 C233 10.0(8) . . . . ?
C230 C231 C232 C233 -160.5(6) . . . . ?
C231 C232 C233 C234 1.6(8) . . . . ?
C231 C232 C233 S10 170.1(4) . . . . ?
C197 S10 C233 C232 132.0(4) . . . . ?
C197 S10 C233 C234 -59.5(5) . . . . ?
C232 C233 C234 C240 -12.3(8) . . . . ?
S10 C233 C234 C240 179.7(4) . . . . ?
C232 C233 C234 C235 157.5(6) . . . . ?
S10 C233 C234 C235 -10.5(8) . . . . ?
C222 C221 C235 C234 -1.8(8) . . . . ?
S6 C221 C235 C234 169.3(4) . . . . ?
C240 C234 C235 C221 11.0(8) . . . . ?
C233 C234 C235 C221 -158.6(6) . . . . ?
C223 C222 C236 C237 -9.6(8) . . . . ?
C221 C222 C236 C237 158.4(5) . . . . ?
C223 C222 C236 C240 -157.7(5) . . . . ?
C221 C222 C236 C240 10.2(7) . . . . ?
C226 C225 C237 C238 -12.2(8) . . . . ?
C224 C225 C237 C238 158.6(5) . . . . ?
C226 C225 C237 C236 -160.5(5) . . . . ?
C224 C225 C237 C236 10.4(8) . . . . ?
C222 C236 C237 C225 -0.3(9) . . . . ?
C240 C236 C237 C225 151.9(5) . . . . ?
C222 C236 C237 C238 -152.5(5) . . . . ?
C240 C236 C237 C238 -0.2(6) . . . . ?
C229 C228 C238 C237 -160.6(6) . . . . ?
C227 C228 C238 C237 9.1(8) . . . . ?
C229 C228 C238 C239 -9.3(8) . . . . ?
C227 C228 C238 C239 160.3(5) . . . . ?
C225 C237 C238 C228 1.7(9) . . . . ?
C236 C237 C238 C228 154.0(6) . . . . ?
C225 C237 C238 C239 -152.5(5) . . . . ?
C236 C237 C238 C239 -0.1(6) . . . . ?
C232 C231 C239 C240 -10.7(8) . . . . ?
C230 C231 C239 C240 161.3(5) . . . . ?
C232 C231 C239 C238 -159.6(5) . . . . ?
C230 C231 C239 C238 12.3(8) . . . . ?
C228 C238 C239 C231 -1.8(9) . . . . ?
C237 C238 C239 C231 153.4(6) . . . . ?
C228 C238 C239 C240 -154.7(5) . . . . ?
C237 C238 C239 C240 0.5(6) . . . . ?
C235 C234 C240 C239 -159.3(5) . . . . ?
C233 C234 C240 C239 12.2(8) . . . . ?
C235 C234 C240 C236 -9.8(8) . . . . ?
C233 C234 C240 C236 161.7(5) . . . . ?
C231 C239 C240 C234 -0.7(8) . . . . ?
C238 C239 C240 C234 152.7(5) . . . . ?
C231 C239 C240 C236 -154.0(5) . . . . ?
C238 C239 C240 C236 -0.6(6) . . . . ?
C222 C236 C240 C234 -1.0(8) . . . . ?
C237 C236 C240 C234 -153.3(5) . . . . ?
C222 C236 C240 C239 152.8(5) . . . . ?
C237 C236 C240 C239 0.5(6) . . . . ?
C307 C301 C302 C303 -179.6(7) 2_566 . . . ?
C306 C301 C302 C303 -0.9(10) . . . . ?
C307 C301 C302 C312 -0.3(9) 2_566 . . 2_566 ?
C306 C301 C302 C312 178.5(6) . . . 2_566 ?
C301 C302 C303 C304 0.0(12) . . . . ?
C312 C302 C303 C304 -179.3(8) 2_566 . . . ?
C302 C303 C304 C305 0.2(14) . . . . ?
C303 C304 C305 C310 -179.8(8) . . . . ?
C303 C304 C305 C306 0.5(12) . . . . ?
C307 C301 C306 C307 0.7(10) 2_566 . . . ?
C302 C301 C306 C307 -178.1(6) . . . . ?
C307 C301 C306 C305 -179.7(6) 2_566 . . . ?
C302 C301 C306 C305 1.5(9) . . . . ?
C304 C305 C306 C307 178.2(7) . . . . ?
C310 C305 C306 C307 -1.5(10) . . . . ?
C304 C305 C306 C301 -1.4(10) . . . . ?
C310 C305 C306 C301 178.9(6) . . . . ?
C301 C306 C307 C301 -0.7(10) . . . 2_566 ?
C305 C306 C307 C301 179.7(6) . . . 2_566 ?
C301 C306 C307 C308 -178.0(6) . . . . ?
C305 C306 C307 C308 2.3(9) . . . . ?
C301 C307 C308 C311 1.2(10) 2_566 . . . ?
C306 C307 C308 C311 178.5(6) . . . . ?
C301 C307 C308 C309 -179.0(6) 2_566 . . . ?
C306 C307 C308 C309 -1.8(10) . . . . ?
C307 C308 C309 C310 0.3(11) . . . . ?
C311 C308 C309 C310 -180.0(7) . . . . ?
C304 C305 C310 C309 -179.7(8) . . . . ?
C306 C305 C310 C309 0.0(11) . . . . ?
C308 C309 C310 C305 0.6(12) . . . . ?
C307 C308 C311 C312 -1.3(11) . . . . ?
C309 C308 C311 C312 179.0(7) . . . . ?
C308 C311 C312 C302 0.9(13) . . . 2_566 ?
C337 C331 C332 C342 3.0(14) 2_676 . . 2_676 ?
C336 C331 C332 C342 178.9(10) . . . 2_676 ?
C337 C331 C332 C333 -179.9(10) 2_676 . . . ?
C336 C331 C332 C333 -3.9(15) . . . . ?
C342 C332 C333 C334 -179.7(13) 2_676 . . . ?
C331 C332 C333 C334 3.8(18) . . . . ?
C332 C333 C334 C335 -5(2) . . . . ?
C333 C334 C335 C340 175.9(13) . . . . ?
C333 C334 C335 C336 5.3(18) . . . . ?
C337 C331 C336 C337 -1.2(17) 2_676 . . . ?
C332 C331 C336 C337 -177.1(8) . . . . ?
C337 C331 C336 C335 -179.1(8) 2_676 . . . ?
C332 C331 C336 C335 5.1(15) . . . . ?
C340 C335 C336 C337 5.2(17) . . . . ?
C334 C335 C336 C337 176.3(10) . . . . ?
C340 C335 C336 C331 -177.0(12) . . . . ?
C334 C335 C336 C331 -6.0(16) . . . . ?
C331 C336 C337 C338 -178.3(11) . . . . ?
C335 C336 C337 C338 -0.4(16) . . . . ?
C331 C336 C337 C331 1.2(16) . . . 2_676 ?
C335 C336 C337 C331 179.1(8) . . . 2_676 ?
C331 C337 C338 C339 176.9(10) 2_676 . . . ?
C336 C337 C338 C339 -4(2) . . . . ?
C331 C337 C338 C341 -1.7(19) 2_676 . . . ?
C336 C337 C338 C341 177.7(10) . . . . ?
C337 C338 C339 C340 3(2) . . . . ?
C341 C338 C339 C340 -178.7(14) . . . . ?
C334 C335 C340 C339 -176.7(12) . . . . ?
C336 C335 C340 C339 -6(2) . . . . ?
C338 C339 C340 C335 2(2) . . . . ?
C337 C338 C341 C342 1.5(19) . . . . ?
C339 C338 C341 C342 -177.1(12) . . . . ?
C338 C341 C342 C332 -3(2) . . . 2_676 ?
N26S C51S C52S N26A -73(22) . . . . ?
C506 C505 O1S C502 -127.5(16) . . . . ?
C507 C505 O1S C502 112.9(17) . . . . ?
C504 C502 O1S C505 -84(2) . . . . ?
C503 C502 O1S C505 157(2) . . . . ?
C517 C515 O2S C512 -24(4) . . . . ?
C516 C515 O2S C512 150(2) . . . . ?
C514 C512 O2S C515 65(2) . . . . ?
C513 C512 O2S C515 169.3(19) . . . . ?
