#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:38:35 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281316 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/10/7131073.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_7131073
loop_
_publ_author_name
'Wei, Jianwei'
'Zhao, Liang'
'Zhang, Yu'
'Zhou, Peng'
'Liu, Guangzhou'
'Duan, Chunying'
_publ_section_title
;
 Light-switched selective catalysis with NADH mimic functionalized
 metal-organic capsules.
;
_journal_issue                   1
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              71
_journal_page_last               74
_journal_paper_doi               10.1039/d2cc04530c
_journal_volume                  59
_journal_year                    2022
_chemical_formula_sum            'C120 H104 B7 F28 N28 Ni4 O10.5 S4'
_chemical_formula_weight         3077.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-19 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.073(3)
_cell_length_b                   22.669(2)
_cell_length_c                   28.741(3)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      17.16
_cell_measurement_theta_min      2.22
_cell_volume                     18942(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_av_unetI/netI     0.0976
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            95780
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.218
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             6268
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1335
_refine_ls_number_reflns         17112
_refine_ls_number_restraints     806
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.2262
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0800P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2124
_refine_ls_wR_factor_ref         0.2427
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5341
_reflns_number_total             17112
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04530c2.cif
_cod_data_source_block           2_a_sq
_cod_depositor_comments
'Adding full bibliography for 7131072--7131073.cif.'
_cod_original_formula_sum        'C120 H104 B7 F28 N28 Ni4 O10.50 S4'
_cod_database_code               7131073
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.862
_shelx_estimated_absorpt_t_max   0.927
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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
Ni1 Ni 0.67925(3) 0.56106(3) 0.89698(3) 0.1055(3) Uani 1 1 d . . . . .
Ni2 Ni 0.83704(3) 0.55544(4) 0.64193(3) 0.1149(4) Uani 1 1 d . . . . .
O101 O 0.73869(18) 0.5645(2) 0.85593(15) 0.1172(15) Uani 1 1 d . . . . .
O102 O 0.82808(18) 0.56252(18) 0.71390(15) 0.1137(14) Uani 1 1 d . . . . .
O201 O 0.65684(15) 0.64413(16) 0.87535(13) 0.1019(12) Uani 1 1 d . . . . .
O301 O 0.81229(19) 0.64048(19) 0.62971(15) 0.1170(15) Uani 1 1 d . . . . .
N101 N 0.6408(3) 0.5699(2) 0.95682(19) 0.1073(16) Uani 1 1 d . . . . .
N102 N 0.7266(2) 0.5869(2) 0.9411(2) 0.1089(17) Uani 1 1 d . . . . .
N103 N 0.7711(2) 0.5902(2) 0.9267(2) 0.1104(17) Uani 1 1 d . . . . .
N104 N 0.9050(2) 0.5657(3) 0.7123(2) 0.143(2) Uani 1 1 d . . . . .
H10A H 0.932245 0.566335 0.725637 0.172 Uiso 1 1 calc R U . . .
N105 N 0.8986(2) 0.5665(3) 0.6656(2) 0.130(2) Uani 1 1 d . . . . .
N106 N 0.8756(3) 0.5629(2) 0.5805(2) 0.122(2) Uani 1 1 d . . . . .
N201 N 0.6835(2) 0.4695(2) 0.8939(2) 0.1180(18) Uani 1 1 d . . . . .
N202 N 0.63155(19) 0.5419(3) 0.84798(16) 0.1055(16) Uani 1 1 d . U . . .
N203 N 0.60849(18) 0.5885(2) 0.83047(16) 0.1061(16) Uani 1 1 d . U . . .
H20A H 0.585854 0.585101 0.810324 0.127 Uiso 1 1 calc R U . . .
N204 N 0.5541(3) 0.750000 0.7810(3) 0.123(2) Uani 1 2 d S T P J .
N301 N 0.8313(4) 0.4642(3) 0.6484(2) 0.126(2) Uani 1 1 d . . . . .
N302 N 0.7724(2) 0.5421(4) 0.62329(19) 0.121(2) Uani 1 1 d . . . . .
N303 N 0.7495(2) 0.5899(4) 0.6116(2) 0.141(2) Uani 1 1 d . . . . .
H30C H 0.720597 0.588501 0.602703 0.169 Uiso 1 1 calc R U . . .
N304 N 0.6901(3) 0.750000 0.5660(3) 0.143(3) Uani 1 2 d S T P . .
C101 C 0.5963(4) 0.5604(3) 0.9634(3) 0.123(2) Uani 1 1 d . . . . .
H101 H 0.578610 0.545709 0.938147 0.148 Uiso 1 1 calc R U . . .
C102 C 0.5741(3) 0.5711(3) 1.0055(3) 0.135(3) Uani 1 1 d . . . . .
H102 H 0.542248 0.563221 1.009347 0.162 Uiso 1 1 calc R U . . .
C103 C 0.5999(4) 0.5931(3) 1.0410(3) 0.134(3) Uani 1 1 d . . . . .
H103 H 0.586039 0.600769 1.070287 0.161 Uiso 1 1 calc R U . . .
C104 C 0.6457(3) 0.6044(3) 1.0347(3) 0.128(2) Uani 1 1 d . . . . .
H104 H 0.663529 0.620033 1.059504 0.153 Uiso 1 1 calc R U . . .
C105 C 0.6654(3) 0.5934(3) 0.9934(3) 0.111(2) Uani 1 1 d . . . . .
C106 C 0.7139(3) 0.6011(3) 0.9824(3) 0.112(2) Uani 1 1 d . . . . .
H106 H 0.735147 0.615911 1.004647 0.134 Uiso 1 1 calc R U . . .
C107 C 0.7725(3) 0.5759(3) 0.8791(3) 0.114(2) Uani 1 1 d . . . . .
C108 C 0.8183(4) 0.5744(3) 0.8584(3) 0.134(3) Uani 1 1 d . . . . .
C109 C 0.8191(3) 0.5576(5) 0.8072(3) 0.174(3) Uani 1 1 d . U . . .
H109 H 0.794073 0.577974 0.789526 0.209 Uiso 1 1 calc R U . . .
C110 C 0.8638(3) 0.5676(3) 0.7858(3) 0.123(2) Uani 1 1 d . . . . .
C111 C 0.9000(3) 0.5731(4) 0.8113(3) 0.184(3) Uani 1 1 d . U . . .
H11Y H 0.928861 0.564568 0.797372 0.220 Uiso 0.5 1 calc R U P A -1
H11Z H 0.927966 0.583242 0.796206 0.220 Uiso 0.5 1 calc R U P B -2
C112 C 0.8576(4) 0.5800(5) 0.8803(3) 0.192(4) Uani 1 1 d . U . . .
H12Y H 0.858077 0.577344 0.913274 0.230 Uiso 0.5 1 calc R U P C -1
H12Z H 0.856267 0.596195 0.910730 0.230 Uiso 0.5 1 calc R U P D -2
C113 C 0.8651(3) 0.5639(3) 0.7362(3) 0.121(2) Uani 1 1 d . . . . .
C114 C 0.9318(3) 0.5714(3) 0.6371(3) 0.141(3) Uani 1 1 d . . . . .
H114 H 0.962912 0.574158 0.647146 0.169 Uiso 1 1 calc R U . . .
C115 C 0.9191(4) 0.5723(3) 0.5881(3) 0.127(3) Uani 1 1 d . . . . .
C116 C 0.9499(3) 0.5848(4) 0.5532(3) 0.169(4) Uani 1 1 d . . . . .
H116 H 0.981766 0.588946 0.559538 0.203 Uiso 1 1 calc R U . . .
C117 C 0.9328(4) 0.5911(4) 0.5087(4) 0.159(3) Uani 1 1 d . . . . .
H117 H 0.952954 0.602722 0.484381 0.191 Uiso 1 1 calc R U . . .
C118 C 0.8878(4) 0.5809(4) 0.4991(3) 0.145(3) Uani 1 1 d . . . . .
H118 H 0.876012 0.583748 0.468336 0.174 Uiso 1 1 calc R U . . .
C119 C 0.8598(3) 0.5660(3) 0.5366(3) 0.126(2) Uani 1 1 d . . . . .
H119 H 0.828303 0.557674 0.530975 0.151 Uiso 1 1 calc R U . . .
C120 C 0.8130(5) 0.4831(7) 0.8049(4) 0.223(4) Uani 1 1 d D U . . .
C121 C 0.8422(6) 0.4456(7) 0.8258(6) 0.316(6) Uani 1 1 d D U . . .
H121 H 0.868396 0.458706 0.842517 0.380 Uiso 1 1 calc R U . . .
C122 C 0.8307(6) 0.3831(8) 0.8209(7) 0.342(7) Uani 1 1 d D U . . .
H122 H 0.847489 0.355538 0.839150 0.411 Uiso 1 1 calc R U . . .
C123 C 0.7984(7) 0.3626(7) 0.7927(6) 0.291(6) Uani 1 1 d D U . . .
H123 H 0.797116 0.322450 0.783176 0.350 Uiso 1 1 calc R U . . .
C124 C 0.7695(5) 0.4007(7) 0.7794(5) 0.268(6) Uani 1 1 d D U . . .
H124 H 0.741477 0.386844 0.766376 0.321 Uiso 1 1 calc R U . . .
C125 C 0.7755(5) 0.4611(6) 0.7823(4) 0.239(5) Uani 1 1 d D U . . .
H125 H 0.753715 0.487087 0.768694 0.287 Uiso 1 1 calc R U . . .
C201 C 0.7142(3) 0.4355(4) 0.9173(3) 0.146(3) Uani 1 1 d . . . . .
H201 H 0.734726 0.452565 0.939270 0.175 Uiso 1 1 calc R U . . .
C202 C 0.7151(4) 0.3747(5) 0.9085(4) 0.190(4) Uani 1 1 d . . . . .
H202 H 0.736428 0.350414 0.924609 0.228 Uiso 1 1 calc R U . . .
C203 C 0.6851(4) 0.3495(4) 0.8766(4) 0.195(4) Uani 1 1 d . . . . .
H203 H 0.685877 0.308276 0.870605 0.234 Uiso 1 1 calc R U . . .
C204 C 0.6550(3) 0.3846(4) 0.8541(3) 0.164(3) Uani 1 1 d . . . . .
H204 H 0.634126 0.368124 0.832284 0.197 Uiso 1 1 calc R U . . .
C205 C 0.6544(3) 0.4444(4) 0.8628(3) 0.121(2) Uani 1 1 d . . . . .
C206 C 0.6248(3) 0.4869(4) 0.8384(2) 0.121(2) Uani 1 1 d . . . . .
H206 H 0.601957 0.474679 0.816745 0.145 Uiso 1 1 calc R U . . .
C207 C 0.6240(3) 0.6426(3) 0.8474(2) 0.104(2) Uani 1 1 d . . . . .
C208 C 0.6011(2) 0.6950(3) 0.8308(2) 0.106(2) Uani 1 1 d . . . . .
C209 C 0.6130(4) 0.750000 0.8596(3) 0.134(3) Uani 1 2 d S TU P . .
H209 H 0.646929 0.750002 0.865379 0.161 Uiso 1 2 calc R U P E .
C210 C 0.5716(2) 0.6965(3) 0.7977(2) 0.113(2) Uani 1 1 d . . . . .
H210 H 0.561426 0.660519 0.784235 0.136 Uiso 1 1 calc R U . . .
C220 C 0.5876(5) 0.751(2) 0.9084(4) 0.136(4) Uani 0.5 1 d D U P E -1
C221 C 0.6139(5) 0.742(2) 0.9476(4) 0.153(8) Uani 0.5 1 d D U P E -1
H221 H 0.645602 0.732268 0.945278 0.183 Uiso 0.5 1 calc R U P E -1
C222 C 0.5926(6) 0.747(2) 0.9905(5) 0.193(6) Uani 0.5 1 d D U P E -1
H222 H 0.609746 0.741573 1.018272 0.232 Uiso 0.5 1 calc R U P E -1
C223 C 0.5456(7) 0.760(2) 0.9928(6) 0.218(11) Uani 0.5 1 d D U P E -1
H223 H 0.530119 0.762029 1.021918 0.262 Uiso 0.5 1 calc R U P E -1
C224 C 0.5229(6) 0.7705(11) 0.9532(7) 0.203(10) Uani 0.5 1 d D U P E -1
H224 H 0.491483 0.781616 0.954867 0.243 Uiso 0.5 1 calc R U P E -1
C225 C 0.5428(6) 0.7658(12) 0.9103(5) 0.178(10) Uani 0.5 1 d D U P E -1
H225 H 0.525546 0.772321 0.882746 0.214 Uiso 0.5 1 calc R U P E -1
C226 C 0.5152(4) 0.750000 0.7463(3) 0.130(3) Uani 1 2 d S TU P . .
H26C H 0.518687 0.783867 0.724860 0.156 Uiso 0.5 1 calc R U P F -1
H26D H 0.516223 0.713298 0.727682 0.156 Uiso 0.5 1 calc R U P F -1
C301 C 0.8615(4) 0.4252(5) 0.6634(3) 0.153(3) Uani 1 1 d . . . . .
H301 H 0.891538 0.439372 0.670175 0.184 Uiso 1 1 calc R U . . .
C302 C 0.8536(6) 0.3640(6) 0.6702(4) 0.192(6) Uani 1 1 d . U . . .
H302 H 0.876758 0.337895 0.681183 0.230 Uiso 1 1 calc R U . . .
C303 C 0.8122(6) 0.3463(6) 0.6602(4) 0.200(6) Uani 1 1 d . U . . .
H303 H 0.805598 0.305405 0.662875 0.240 Uiso 1 1 calc R U . . .
C304 C 0.7764(4) 0.3842(5) 0.6457(3) 0.171(4) Uani 1 1 d . . . . .
H304 H 0.746194 0.369963 0.639879 0.205 Uiso 1 1 calc R U . . .
C305 C 0.7880(5) 0.4447(5) 0.6402(3) 0.139(3) Uani 1 1 d . . . . .
C306 C 0.7559(3) 0.4913(5) 0.6247(3) 0.148(3) Uani 1 1 d . . . . .
H306 H 0.724966 0.483160 0.616352 0.178 Uiso 1 1 calc R U . . .
C307 C 0.7727(3) 0.6409(4) 0.6139(2) 0.113(2) Uani 1 1 d . . . . .
C308 C 0.7501(4) 0.6952(4) 0.5978(3) 0.139(3) Uani 1 1 d . . . . .
C309 C 0.7815(4) 0.750000 0.5977(4) 0.153(4) Uani 1 2 d S TU P . .
H309 H 0.799710 0.750000 0.627208 0.183 Uiso 1 2 calc R U P G .
C310 C 0.7088(3) 0.6981(4) 0.5781(3) 0.141(3) Uani 1 1 d . . . . .
H310 H 0.692168 0.662730 0.572436 0.169 Uiso 1 1 calc R U . . .
C320 C 0.8170(6) 0.7456(15) 0.5549(6) 0.154(5) Uani 0.5 1 d D U P G -1
C321 C 0.8033(6) 0.7630(13) 0.5115(6) 0.173(9) Uani 0.5 1 d D U P G -1
H321 H 0.772300 0.773696 0.505492 0.207 Uiso 0.5 1 calc R U P G -1
C322 C 0.8361(8) 0.7645(12) 0.4764(6) 0.213(11) Uani 0.5 1 d D U P G -1
H322 H 0.827024 0.776042 0.446010 0.256 Uiso 0.5 1 calc R U P G -1
C323 C 0.8817(7) 0.7497(18) 0.4843(7) 0.211(8) Uani 0.5 1 d D U P G -1
H323 H 0.903912 0.752563 0.460185 0.253 Uiso 0.5 1 calc R U P G -1
C324 C 0.8937(7) 0.7311(10) 0.5276(7) 0.224(10) Uani 0.5 1 d D U P G -1
H324 H 0.924154 0.717954 0.533487 0.269 Uiso 0.5 1 calc R U P G -1
C325 C 0.8625(7) 0.7314(9) 0.5619(6) 0.198(9) Uani 0.5 1 d D U P G -1
H325 H 0.872234 0.721237 0.592463 0.237 Uiso 0.5 1 calc R U P G -1
C326 C 0.6481(4) 0.750000 0.5383(5) 0.190(5) Uani 1 2 d S TU P . .
H26E H 0.626189 0.779328 0.550958 0.228 Uiso 0.5 1 calc R U P H -1
H26F H 0.633434 0.710632 0.539730 0.228 Uiso 0.5 1 calc R U P H -1
N107 N 0.9002(7) 0.5899(5) 0.8559(8) 0.160(5) Uani 0.5 1 d D U P I -1
C126 C 0.9420(6) 0.6177(9) 0.8810(5) 0.183(6) Uani 0.5 1 d D U P I -1
H12A H 0.939337 0.607901 0.914438 0.219 Uiso 0.5 1 calc R U P I -1
H12B H 0.969985 0.597574 0.869296 0.219 Uiso 0.5 1 calc R U P I -1
C130 C 0.9720(11) 0.7804(14) 0.8705(9) 0.426(11) Uani 0.5 1 d D U P I -1
H130 H 0.987517 0.817085 0.867217 0.512 Uiso 0.5 1 calc R U P I -1
C129 C 0.9248(10) 0.7764(16) 0.8724(9) 0.422(11) Uani 0.5 1 d D U P I -1
H129 H 0.904296 0.808751 0.869567 0.506 Uiso 0.5 1 calc R U P I -1
C128 C 0.9121(8) 0.7205(18) 0.8789(9) 0.388(10) Uani 0.5 1 d D U P I -1
H128 H 0.881178 0.708332 0.883960 0.465 Uiso 0.5 1 calc R U P I -1
C127 C 0.9501(9) 0.6815(11) 0.8775(3) 0.331(8) Uani 0.5 1 d D U P I -1
S101 S 1.0003(5) 0.7162(7) 0.8743(5) 0.433(7) Uani 0.5 1 d D U P I -1
N07A N 0.9015(9) 0.5647(6) 0.8639(9) 0.199(6) Uani 0.5 1 d D U P I -2
C26A C 0.9420(7) 0.5439(10) 0.8958(7) 0.272(8) Uani 0.5 1 d D U P I -2
H26A H 0.970850 0.563305 0.885787 0.326 Uiso 0.5 1 calc R U P I -2
H26B H 0.935740 0.555560 0.928356 0.326 Uiso 0.5 1 calc R U P I -2
C27A C 0.9472(7) 0.4813(11) 0.8931(7) 0.334(8) Uani 0.5 1 d D U P I -2
C28A C 0.9770(7) 0.4510(13) 0.8649(7) 0.332(9) Uani 0.5 1 d D U P I -2
H28A H 0.998719 0.468901 0.844561 0.398 Uiso 0.5 1 calc R U P I -2
C29A C 0.9714(9) 0.3932(14) 0.8698(8) 0.392(10) Uani 0.5 1 d D U P I -2
H29A H 0.987503 0.364595 0.851942 0.470 Uiso 0.5 1 calc R U P I -2
C30A C 0.9394(9) 0.3794(11) 0.9038(9) 0.423(10) Uani 0.5 1 d D U P I -2
H30A H 0.931235 0.340501 0.913045 0.508 Uiso 0.5 1 calc R U P I -2
S01A S 0.9177(5) 0.4400(7) 0.9258(4) 0.449(7) Uani 0.5 1 d D U P I -2
C227 C 0.4020(7) 0.7735(13) 0.8150(6) 0.165(11) Uani 0.349(6) 1 d D U P J -1
H227 H 0.377539 0.789544 0.832805 0.198 Uiso 0.349(6) 1 calc R U P J -1
C228 C 0.4044(8) 0.7159(13) 0.7975(8) 0.173(11) Uani 0.349(6) 1 d D U P J -1
H228 H 0.381033 0.687334 0.802544 0.208 Uiso 0.349(6) 1 calc R U P J -1
C229 C 0.4442(10) 0.7043(12) 0.7720(7) 0.155(12) Uani 0.349(6) 1 d D U P J -1
H229 H 0.451167 0.667399 0.758052 0.186 Uiso 0.349(6) 1 calc R U P J -1
C230 C 0.4724(7) 0.7540(12) 0.7698(5) 0.120(7) Uani 0.349(6) 1 d D U P J -1
S201 S 0.4487(3) 0.8081(4) 0.7993(4) 0.176(5) Uani 0.349(6) 1 d D U P J -1
C27B C 0.3804(12) 0.732(2) 0.7874(13) 0.21(2) Uani 0.151(6) 1 d D U P J -2
H27B H 0.348202 0.727251 0.783073 0.250 Uiso 0.151(6) 1 calc R U P J -2
C28B C 0.4042(15) 0.735(3) 0.8304(12) 0.18(2) Uani 0.151(6) 1 d D U P J -2
H28B H 0.389257 0.733581 0.859751 0.211 Uiso 0.151(6) 1 calc R U P J -2
C29B C 0.4515(12) 0.742(3) 0.8253(11) 0.115(13) Uani 0.151(6) 1 d D U P J -2
H29B H 0.472060 0.745659 0.850894 0.138 Uiso 0.151(6) 1 calc R U P J -2
C30B C 0.4659(12) 0.7436(13) 0.7783(13) 0.151(15) Uani 0.151(6) 1 d D U P J -2
S01B S 0.4200(9) 0.7367(16) 0.7462(8) 0.224(14) Uani 0.151(6) 1 d D U P J -2
C327 C 0.6857(5) 0.7709(9) 0.3997(6) 0.262(11) Uani 0.5 1 d D U P K -1
H327 H 0.696099 0.763862 0.368824 0.314 Uiso 0.5 1 calc R U P K -1
C328 C 0.6702(6) 0.8245(9) 0.4197(7) 0.243(9) Uani 0.5 1 d D U P K -1
H328 H 0.669094 0.860320 0.402533 0.292 Uiso 0.5 1 calc R U P K -1
C329 C 0.6564(6) 0.8215(9) 0.4666(7) 0.228(9) Uani 0.5 1 d D U P K -1
H329 H 0.645612 0.855124 0.483035 0.274 Uiso 0.5 1 calc R U P K -1
C330 C 0.6597(4) 0.7653(10) 0.4880(7) 0.202(8) Uani 0.5 1 d D U P K -1
S301 S 0.6812(3) 0.7234(3) 0.4438(3) 0.256(4) Uani 0.5 1 d D U P K -1
B11 B 1.0232(5) 0.5627(7) 0.7624(5) 0.201(12) Uani 0.695(14) 1 d D U P L 1
F11 F 0.9934(6) 0.5200(6) 0.7785(8) 0.331(11) Uani 0.695(14) 1 d D U P L 1
F12 F 1.0094(5) 0.5811(6) 0.7187(5) 0.287(9) Uani 0.695(14) 1 d D U P L 1
F13 F 1.0670(6) 0.5410(9) 0.7557(6) 0.276(9) Uani 0.695(14) 1 d D U P L 1
F14 F 1.0234(5) 0.6097(6) 0.7921(4) 0.253(7) Uani 0.695(14) 1 d D U P L 1
B11' B 1.0136(8) 0.5564(10) 0.7628(7) 0.21(2) Uani 0.305(14) 1 d D U P L 2
F11' F 1.0160(7) 0.5465(15) 0.8095(5) 0.212(15) Uani 0.305(14) 1 d D U P L 2
F12' F 0.9839(8) 0.5138(13) 0.7477(6) 0.214(15) Uani 0.305(14) 1 d D U P L 2
F13' F 1.0557(7) 0.5494(11) 0.7426(8) 0.132(8) Uani 0.305(14) 1 d D U P L 2
F14' F 0.9959(8) 0.6106(9) 0.7528(11) 0.203(13) Uani 0.305(14) 1 d D U P L 2
B21 B 1.0158(7) 0.4662(7) 0.6146(5) 0.156(11) Uani 0.603(12) 1 d D U P M 1
F21 F 0.9779(7) 0.4452(11) 0.6364(7) 0.262(11) Uani 0.603(12) 1 d D U P M 1
F22 F 1.0289(4) 0.5166(6) 0.6356(3) 0.168(5) Uani 0.603(12) 1 d D U P M 1
F23 F 1.0487(5) 0.4241(6) 0.6175(6) 0.209(6) Uani 0.603(12) 1 d D U P M 1
F24 F 1.0084(4) 0.4760(5) 0.5689(3) 0.187(5) Uani 0.603(12) 1 d D U P M 1
B21' B 1.0095(6) 0.4330(9) 0.6202(6) 0.161(15) Uani 0.397(12) 1 d D U P M 2
F21' F 1.0364(5) 0.4100(6) 0.6546(5) 0.148(6) Uani 0.397(12) 1 d D U P M 2
F22' F 1.0089(5) 0.3926(8) 0.5850(4) 0.214(9) Uani 0.397(12) 1 d D U P M 2
F23' F 1.0282(8) 0.4853(11) 0.6059(9) 0.206(14) Uani 0.397(12) 1 d D U P M 2
F24' F 0.9655(6) 0.4434(10) 0.6351(5) 0.125(6) Uani 0.397(12) 1 d D U P M 2
B31 B 0.6990(8) 0.5166(8) 0.5153(8) 0.182(14) Uani 0.436(14) 1 d D U P N 1
F31 F 0.7451(8) 0.5253(11) 0.5196(9) 0.170(11) Uani 0.436(14) 1 d D U P N 1
F32 F 0.6880(12) 0.5153(11) 0.4697(9) 0.202(10) Uani 0.436(14) 1 d D U P N 1
F33 F 0.6886(8) 0.4632(8) 0.5345(6) 0.292(11) Uani 0.436(14) 1 d D U P N 1
F34 F 0.6781(9) 0.5606(10) 0.5396(10) 0.220(14) Uani 0.436(14) 1 d D U P N 1
B31' B 0.7045(7) 0.5397(8) 0.5102(6) 0.229(15) Uani 0.564(14) 1 d D U P N 2
F31' F 0.7406(8) 0.5012(10) 0.5175(8) 0.204(10) Uani 0.564(14) 1 d D U P N 2
F32' F 0.6741(10) 0.5146(12) 0.4789(7) 0.280(15) Uani 0.564(14) 1 d D U P N 2
F33' F 0.7223(6) 0.5950(6) 0.4989(5) 0.279(9) Uani 0.564(14) 1 d D U P N 2
F34' F 0.6799(6) 0.5481(8) 0.5520(5) 0.168(8) Uani 0.564(14) 1 d D U P N 2
B41 B 0.7813(7) 0.2528(14) 0.5544(7) 0.163(13) Uani 0.257(6) 1 d D U P O -1
F41 F 0.7476(12) 0.2930(14) 0.5667(11) 0.166(17) Uani 0.257(6) 1 d D U P O -1
F42 F 0.8190(6) 0.255(3) 0.5838(5) 0.152(9) Uani 0.257(6) 1 d D U P O -1
F43 F 0.7933(8) 0.2642(11) 0.5084(7) 0.211(12) Uani 0.257(6) 1 d D U P O -1
F44 F 0.7612(12) 0.1973(14) 0.5537(9) 0.106(11) Uani 0.257(6) 1 d D U P O -1
B41' B 0.7442(11) 0.2443(13) 0.5617(8) 0.27(2) Uani 0.243(6) 1 d D U P O -2
F41' F 0.7551(17) 0.3062(15) 0.5514(13) 0.25(3) Uani 0.243(6) 1 d D U P O -2
F42' F 0.7826(14) 0.2068(18) 0.5466(15) 0.32(3) Uani 0.243(6) 1 d D U P O -2
F43' F 0.7389(6) 0.2379(11) 0.6123(6) 0.160(10) Uani 0.243(6) 1 d D U P O -2
F44' F 0.7028(14) 0.2285(16) 0.5352(11) 0.36(3) Uani 0.243(6) 1 d D U P O -2
O1W O 0.8413(3) 0.6313(4) 0.9923(3) 0.284(4) Uani 1 1 d . . . . .
O2W O 0.9169(6) 0.250000 0.7164(9) 0.269(11) Uani 0.5 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N102 Ni1 N202 174.3(2) . . ?
N102 Ni1 N101 79.2(3) . . ?
N202 Ni1 N101 103.3(3) . . ?
N102 Ni1 N201 106.4(3) . . ?
N202 Ni1 N201 78.3(3) . . ?
N101 Ni1 N201 99.4(2) . . ?
N102 Ni1 O201 98.19(19) . . ?
N202 Ni1 O201 76.8(2) . . ?
N101 Ni1 O201 89.53(17) . . ?
N201 Ni1 O201 154.9(2) . . ?
N102 Ni1 O101 76.9(2) . . ?
N202 Ni1 O101 100.5(2) . . ?
N101 Ni1 O101 156.1(3) . . ?
N201 Ni1 O101 88.0(2) . . ?
O201 Ni1 O101 93.23(17) . . ?
N105 Ni2 N302 175.0(3) . . ?
N105 Ni2 N301 99.9(3) . . ?
N302 Ni2 N301 78.2(3) . . ?
N105 Ni2 O301 105.0(2) . . ?
N302 Ni2 O301 76.6(3) . . ?
N301 Ni2 O301 154.7(3) . . ?
N105 Ni2 O102 75.9(2) . . ?
N302 Ni2 O102 99.3(2) . . ?
N301 Ni2 O102 88.70(19) . . ?
O301 Ni2 O102 93.02(17) . . ?
N105 Ni2 N106 78.0(3) . . ?
N302 Ni2 N106 106.9(3) . . ?
N301 Ni2 N106 101.5(2) . . ?
O301 Ni2 N106 88.2(2) . . ?
O102 Ni2 N106 153.3(3) . . ?
C107 O101 Ni1 111.5(5) . . ?
C113 O102 Ni2 113.7(5) . . ?
C207 O201 Ni1 114.0(4) . . ?
C307 O301 Ni2 113.0(5) . . ?
C101 N101 C105 117.4(7) . . ?
C101 N101 Ni1 129.3(6) . . ?
C105 N101 Ni1 113.1(6) . . ?
C106 N102 N103 122.8(7) . . ?
C106 N102 Ni1 118.1(6) . . ?
N103 N102 Ni1 119.1(4) . . ?
N102 N103 C107 108.1(6) . . ?
C113 N104 N105 112.8(7) . . ?
C113 N104 H10A 123.6 . . ?
N105 N104 H10A 123.6 . . ?
C114 N105 N104 122.4(7) . . ?
C114 N105 Ni2 119.3(5) . . ?
N104 N105 Ni2 118.3(5) . . ?
C115 N106 C119 118.7(7) . . ?
C115 N106 Ni2 113.0(6) . . ?
C119 N106 Ni2 127.8(7) . . ?
C205 N201 C201 119.9(6) . . ?
C205 N201 Ni1 114.2(5) . . ?
C201 N201 Ni1 125.8(6) . . ?
C206 N202 N203 126.8(6) . . ?
C206 N202 Ni1 117.4(5) . . ?
N203 N202 Ni1 115.7(4) . . ?
N202 N203 C207 113.5(5) . . ?
N202 N203 H20A 123.3 . . ?
C207 N203 H20A 123.3 . . ?
C210 N204 C210 120.0(8) . 7_575 ?
C210 N204 C226 120.0(4) . . ?
C210 N204 C226 120.0(4) 7_575 . ?
C301 N301 C305 117.3(9) . . ?
C301 N301 Ni2 129.8(8) . . ?
C305 N301 Ni2 112.5(7) . . ?
C306 N302 N303 125.1(8) . . ?
C306 N302 Ni2 119.8(7) . . ?
N303 N302 Ni2 115.1(5) . . ?
N302 N303 C307 116.4(7) . . ?
N302 N303 H30C 121.8 . . ?
C307 N303 H30C 121.8 . . ?
C310 N304 C310 122.5(11) 7_575 . ?
C310 N304 C326 118.7(5) 7_575 . ?
C310 N304 C326 118.7(5) . . ?
N101 C101 C102 123.2(8) . . ?
N101 C101 H101 118.4 . . ?
C102 C101 H101 118.4 . . ?
C103 C102 C101 117.4(8) . . ?
C103 C102 H102 121.3 . . ?
C101 C102 H102 121.3 . . ?
C102 C103 C104 120.4(8) . . ?
C102 C103 H103 119.8 . . ?
C104 C103 H103 119.8 . . ?
C105 C104 C103 119.8(8) . . ?
C105 C104 H104 120.1 . . ?
C103 C104 H104 120.1 . . ?
C104 C105 N101 121.7(8) . . ?
C104 C105 C106 125.6(9) . . ?
N101 C105 C106 112.6(7) . . ?
N102 C106 C105 116.7(7) . . ?
N102 C106 H106 121.7 . . ?
C105 C106 H106 121.7 . . ?
O101 C107 N103 124.1(8) . . ?
O101 C107 C108 120.6(7) . . ?
N103 C107 C108 115.3(8) . . ?
C112 C108 C107 126.7(8) . . ?
C112 C108 C109 118.3(9) . . ?
C107 C108 C109 114.6(7) . . ?
C110 C109 C108 112.5(8) . . ?
C110 C109 C120 103.4(8) . . ?
C108 C109 C120 106.6(8) . . ?
C110 C109 H109 111.3 . . ?
C108 C109 H109 111.3 . . ?
C120 C109 H109 111.3 . . ?
C111 C110 C113 123.6(8) . . ?
C111 C110 C109 120.3(8) . . ?
C113 C110 C109 115.7(7) . . ?
C110 C111 N107 125.2(12) . . ?
C110 C111 N07A 125.1(11) . . ?
C110 C111 H11Y 117.4 . . ?
N107 C111 H11Y 117.4 . . ?
C110 C111 H11Z 117.4 . . ?
N07A C111 H11Z 117.4 . . ?
C108 C112 N07A 127.5(11) . . ?
C108 C112 N107 122.0(10) . . ?
C108 C112 H12Y 119.0 . . ?
N107 C112 H12Y 119.0 . . ?
C108 C112 H12Z 116.3 . . ?
N07A C112 H12Z 116.3 . . ?
O102 C113 N104 118.6(8) . . ?
O102 C113 C110 119.4(8) . . ?
N104 C113 C110 121.9(8) . . ?
N105 C114 C115 115.5(8) . . ?
N105 C114 H114 122.2 . . ?
C115 C114 H114 122.2 . . ?
N106 C115 C116 123.0(8) . . ?
N106 C115 C114 114.0(8) . . ?
C116 C115 C114 122.9(10) . . ?
C115 C116 C117 117.6(9) . . ?
C115 C116 H116 121.2 . . ?
C117 C116 H116 121.2 . . ?
C118 C117 C116 121.2(9) . . ?
C118 C117 H117 119.4 . . ?
C116 C117 H117 119.4 . . ?
C117 C118 C119 116.5(9) . . ?
C117 C118 H118 121.8 . . ?
C119 C118 H118 121.8 . . ?
N106 C119 C118 122.8(8) . . ?
N106 C119 H119 118.6 . . ?
C118 C119 H119 118.6 . . ?
C121 C120 C125 119.0(16) . . ?
C121 C120 C109 123.2(15) . . ?
C125 C120 C109 117.8(14) . . ?
C120 C121 C122 115.4(16) . . ?
C120 C121 H121 122.3 . . ?
C122 C121 H121 122.3 . . ?
C123 C122 C121 124.0(18) . . ?
C123 C122 H122 118.0 . . ?
C121 C122 H122 118.0 . . ?
C124 C123 C122 114.5(18) . . ?
C124 C123 H123 122.7 . . ?
C122 C123 H123 122.7 . . ?
C123 C124 C125 125.0(18) . . ?
C123 C124 H124 117.5 . . ?
C125 C124 H124 117.5 . . ?
C120 C125 C124 119.6(16) . . ?
C120 C125 H125 120.2 . . ?
C124 C125 H125 120.2 . . ?
N201 C201 C202 118.7(8) . . ?
N201 C201 H201 120.6 . . ?
C202 C201 H201 120.6 . . ?
C203 C202 C201 120.9(9) . . ?
C203 C202 H202 119.6 . . ?
C201 C202 H202 119.6 . . ?
C204 C203 C202 118.7(9) . . ?
C204 C203 H203 120.6 . . ?
C202 C203 H203 120.6 . . ?
C203 C204 C205 120.2(8) . . ?
C203 C204 H204 119.9 . . ?
C205 C204 H204 119.9 . . ?
N201 C205 C204 121.6(7) . . ?
N201 C205 C206 113.9(7) . . ?
C204 C205 C206 124.4(8) . . ?
N202 C206 C205 116.1(7) . . ?
N202 C206 H206 121.9 . . ?
C205 C206 H206 121.9 . . ?
O201 C207 N203 119.7(6) . . ?
O201 C207 C208 122.9(7) . . ?
N203 C207 C208 117.4(6) . . ?
C210 C208 C207 125.2(7) . . ?
C210 C208 C209 122.0(7) . . ?
C207 C208 C209 112.7(6) . . ?
C208 C209 C208 108.5(8) 7_575 . ?
C208 C209 C220 110.8(15) 7_575 . ?
C208 C209 C220 112.9(16) . . ?
C208 C209 H209 108.2 7_575 . ?
C208 C209 H209 108.2 . . ?
C220 C209 H209 108.2 . . ?
C208 C210 N204 121.4(7) . . ?
C208 C210 H210 119.3 . . ?
N204 C210 H210 119.3 . . ?
C225 C220 C221 122.9(13) . . ?
C225 C220 C209 119.4(13) . . ?
C221 C220 C209 117.5(13) . . ?
C220 C221 C222 117.8(14) . . ?
C220 C221 H221 121.1 . . ?
C222 C221 H221 121.1 . . ?
C221 C222 C223 119.8(16) . . ?
C221 C222 H222 120.1 . . ?
C223 C222 H222 120.1 . . ?
C224 C223 C222 118.5(18) . . ?
C224 C223 H223 120.8 . . ?
C222 C223 H223 120.8 . . ?
C223 C224 C225 123.2(18) . . ?
C223 C224 H224 118.4 . . ?
C225 C224 H224 118.4 . . ?
C220 C225 C224 117.8(16) . . ?
C220 C225 H225 121.1 . . ?
C224 C225 H225 121.1 . . ?
C230 C226 N204 110.1(9) . . ?
N204 C226 C30B 105.9(13) . . ?
C230 C226 H26C 109.6 . . ?
N204 C226 H26C 109.6 . . ?
C230 C226 H26D 109.6 . . ?
N204 C226 H26D 109.6 . . ?
H26C C226 H26D 108.2 . . ?
N301 C301 C302 126.2(11) . . ?
N301 C301 H301 116.9 . . ?
C302 C301 H301 116.9 . . ?
C303 C302 C301 114.9(16) . . ?
C303 C302 H302 122.6 . . ?
C301 C302 H302 122.6 . . ?
C302 C303 C304 124.1(16) . . ?
C302 C303 H303 118.0 . . ?
C304 C303 H303 118.0 . . ?
C303 C304 C305 116.4(11) . . ?
C303 C304 H304 121.8 . . ?
C305 C304 H304 121.8 . . ?
N301 C305 C304 121.0(10) . . ?
N301 C305 C306 114.0(9) . . ?
C304 C305 C306 125.0(12) . . ?
N302 C306 C305 115.3(9) . . ?
N302 C306 H306 122.4 . . ?
C305 C306 H306 122.4 . . ?
O301 C307 N303 118.6(8) . . ?
O301 C307 C308 122.6(8) . . ?
N303 C307 C308 118.9(9) . . ?
C310 C308 C307 125.4(8) . . ?
C310 C308 C309 119.6(9) . . ?
C307 C308 C309 114.3(8) . . ?
C308 C309 C308 107.4(11) 7_575 . ?
C308 C309 C320 115.6(13) 7_575 . ?
C308 C309 C320 109.4(13) . . ?
C308 C309 H309 108.1 7_575 . ?
C308 C309 H309 108.1 . . ?
C320 C309 H309 108.1 . . ?
C308 C310 N304 121.3(9) . . ?
C308 C310 H310 119.3 . . ?
N304 C310 H310 119.3 . . ?
C321 C320 C325 118.7(17) . . ?
C321 C320 C309 119.6(17) . . ?
C325 C320 C309 121.3(16) . . ?
C320 C321 C322 118.0(18) . . ?
C320 C321 H321 121.0 . . ?
C322 C321 H321 121.0 . . ?
C323 C322 C321 122(2) . . ?
C323 C322 H322 118.9 . . ?
C321 C322 H322 118.9 . . ?
C324 C323 C322 118(2) . . ?
C324 C323 H323 121.0 . . ?
C322 C323 H323 121.0 . . ?
C325 C324 C323 120(2) . . ?
C325 C324 H324 120.0 . . ?
C323 C324 H324 120.0 . . ?
C324 C325 C320 122.9(19) . . ?
C324 C325 H325 118.6 . . ?
C320 C325 H325 118.6 . . ?
N304 C326 C330 109.4(9) . . ?
N304 C326 H26E 109.8 . . ?
C330 C326 H26E 109.8 . . ?
N304 C326 H26F 109.8 . . ?
C330 C326 H26F 109.8 . . ?
H26E C326 H26F 108.2 . . ?
C111 N107 C112 114.8(12) . . ?
C111 N107 C126 124(2) . . ?
C112 N107 C126 120.7(18) . . ?
C127 C126 N107 119.5(13) . . ?
C127 C126 H12A 107.4 . . ?
N107 C126 H12A 107.4 . . ?
C127 C126 H12B 107.4 . . ?
N107 C126 H12B 107.4 . . ?
H12A C126 H12B 107.0 . . ?
C129 C130 S101 115(2) . . ?
C129 C130 H130 122.3 . . ?
S101 C130 H130 122.3 . . ?
C128 C129 C130 110.3(19) . . ?
C128 C129 H129 124.8 . . ?
C130 C129 H129 124.8 . . ?
C129 C128 C127 111.8(17) . . ?
C129 C128 H128 124.1 . . ?
C127 C128 H128 124.1 . . ?
C128 C127 C126 119(3) . . ?
C128 C127 S101 113.0(18) . . ?
C126 C127 S101 128(2) . . ?
C127 S101 C130 89.1(17) . . ?
C112 N07A C111 106.1(14) . . ?
C112 N07A C26A 124(2) . . ?
C111 N07A C26A 130(2) . . ?
C27A C26A N07A 110.4(10) . . ?
C27A C26A H26A 109.6 . . ?
N07A C26A H26A 109.6 . . ?
C27A C26A H26B 109.6 . . ?
N07A C26A H26B 109.6 . . ?
H26A C26A H26B 108.1 . . ?
C28A C27A C26A 127(2) . . ?
C28A C27A S01A 113.4(17) . . ?
C26A C27A S01A 120(2) . . ?
C29A C28A C27A 110.7(16) . . ?
C29A C28A H28A 124.6 . . ?
C27A C28A H28A 124.6 . . ?
C28A C29A C30A 112.4(17) . . ?
C28A C29A H29A 123.8 . . ?
C30A C29A H29A 123.8 . . ?
C29A C30A S01A 109.9(17) . . ?
C29A C30A H30A 125.1 . . ?
S01A C30A H30A 125.1 . . ?
C27A S01A C30A 93.4(15) . . ?
C228 C227 S201 108.0(17) . . ?
C228 C227 H227 126.0 . . ?
S201 C227 H227 126.0 . . ?
C229 C228 C227 113.9(17) . . ?
C229 C228 H228 123.0 . . ?
C227 C228 H228 123.0 . . ?
C228 C229 C230 111.1(16) . . ?
C228 C229 H229 124.5 . . ?
C230 C229 H229 124.5 . . ?
C229 C230 C226 119(2) . . ?
C229 C230 S201 109.5(15) . . ?
C226 C230 S201 131(2) . . ?
C227 S201 C230 97.5(15) . . ?
C28B C27B S01B 106(2) . . ?
C28B C27B H27B 126.8 . . ?
S01B C27B H27B 126.8 . . ?
C29B C28B C27B 113.4(18) . . ?
C29B C28B H28B 123.3 . . ?
C27B C28B H28B 123.3 . . ?
C28B C29B C30B 113.2(17) . . ?
C28B C29B H29B 123.4 . . ?
C30B C29B H29B 123.4 . . ?
C29B C30B S01B 107(2) . . ?
C29B C30B C226 140(2) . . ?
S01B C30B C226 113(2) . . ?
C30B S01B C27B 100(2) . . ?
C328 C327 S301 102.7(13) . . ?
C328 C327 H327 128.7 . . ?
S301 C327 H327 128.7 . . ?
C329 C328 C327 115.9(14) . . ?
C329 C328 H328 122.0 . . ?
C327 C328 H328 122.0 . . ?
C328 C329 C330 116.0(15) . . ?
C328 C329 H329 122.0 . . ?
C330 C329 H329 122.0 . . ?
C329 C330 C326 126.8(16) . . ?
C329 C330 S301 101.7(14) . . ?
C326 C330 S301 131.4(16) . . ?
C327 S301 C330 103.6(11) . . ?
F14 B11 F13 111.2(14) . . ?
F14 B11 F11 109.9(14) . . ?
F13 B11 F11 112.2(13) . . ?
F14 B11 F12 109.3(13) . . ?
F13 B11 F12 104.5(12) . . ?
F11 B11 F12 109.5(14) . . ?
F14' B11' F13' 110.8(17) . . ?
F14' B11' F11' 112.0(19) . . ?
F13' B11' F11' 110.7(17) . . ?
F14' B11' F12' 109.4(18) . . ?
F13' B11' F12' 110.5(17) . . ?
F11' B11' F12' 103.2(15) . . ?
F22 B21 F24 110.0(12) . . ?
F22 B21 F23 111.8(13) . . ?
F24 B21 F23 106.8(13) . . ?
F22 B21 F21 108.7(14) . . ?
F24 B21 F21 112.1(15) . . ?
F23 B21 F21 107.4(15) . . ?
F21' B21' F22' 106.8(14) . . ?
F21' B21' F23' 108.6(15) . . ?
F22' B21' F23' 111.4(18) . . ?
F21' B21' F24' 112.0(14) . . ?
F22' B21' F24' 109.6(15) . . ?
F23' B21' F24' 108.4(16) . . ?
F32 B31 F31 108.9(18) . . ?
F32 B31 F34 113.9(18) . . ?
F31 B31 F34 106.8(16) . . ?
F32 B31 F33 108.7(17) . . ?
F31 B31 F33 108.2(17) . . ?
F34 B31 F33 110.2(17) . . ?
F31' B31' F32' 108.8(15) . . ?
F31' B31' F33' 108.8(15) . . ?
F32' B31' F33' 117.1(18) . . ?
F31' B31' F34' 110.0(15) . . ?
F32' B31' F34' 106.7(14) . . ?
F33' B31' F34' 105.4(13) . . ?
F41 B41 F42 112.2(19) . . ?
F41 B41 F44 107.6(17) . . ?
F42 B41 F44 112(2) . . ?
F41 B41 F43 107.3(17) . . ?
F42 B41 F43 112.0(17) . . ?
F44 B41 F43 105.1(18) . . ?
F42' B41' F41' 109.3(18) . . ?
F42' B41' F43' 108.3(18) . . ?
F41' B41' F43' 108.4(18) . . ?
F42' B41' F44' 109.1(19) . . ?
F41' B41' F44' 107.9(18) . . ?
F43' B41' F44' 113.8(18) . . ?
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
Ni1 N102 1.962(6) . ?
Ni1 N202 2.023(5) . ?
Ni1 N101 2.061(6) . ?
Ni1 N201 2.081(5) . ?
Ni1 O201 2.088(4) . ?
Ni1 O101 2.094(5) . ?
Ni2 N105 1.932(7) . ?
Ni2 N302 1.977(6) . ?
Ni2 N301 2.084(7) . ?
Ni2 O301 2.087(5) . ?
Ni2 O102 2.091(4) . ?
Ni2 N106 2.098(6) . ?
O101 C107 1.215(8) . ?
O102 C113 1.253(8) . ?
O201 C207 1.249(7) . ?
O301 C307 1.238(8) . ?
N101 C101 1.326(8) . ?
N101 C105 1.377(8) . ?
N102 C106 1.283(7) . ?
N102 N103 1.361(7) . ?
N103 C107 1.406(8) . ?
N104 C113 1.349(8) . ?
N104 N105 1.355(7) . ?
N104 H10A 0.8800 . ?
N105 C114 1.270(8) . ?
N106 C115 1.302(8) . ?
N106 C119 1.342(8) . ?
N201 C205 1.357(8) . ?
N201 C201 1.358(8) . ?
N202 C206 1.292(7) . ?
N202 N203 1.348(6) . ?
N203 C207 1.394(7) . ?
N203 H20A 0.8800 . ?
N204 C210 1.401(6) . ?
N204 C210 1.401(6) 7_575 ?
N204 C226 1.507(10) . ?
N301 C301 1.320(10) . ?
N301 C305 1.353(10) . ?
N302 C306 1.248(8) . ?
N302 N303 1.315(8) . ?
N303 C307 1.339(8) . ?
N303 H30C 0.8800 . ?
N304 C310 1.342(8) 7_575 ?
N304 C310 1.342(8) . ?
N304 C326 1.457(13) . ?
C101 C102 1.392(9) . ?
C101 H101 0.9500 . ?
C102 C103 1.361(9) . ?
C102 H102 0.9500 . ?
C103 C104 1.367(9) . ?
C103 H103 0.9500 . ?
C104 C105 1.342(9) . ?
C104 H104 0.9500 . ?
C105 C106 1.458(9) . ?
C106 H106 0.9500 . ?
C107 C108 1.458(10) . ?
C108 C112 1.312(10) . ?
C108 C109 1.521(10) . ?
C109 C110 1.456(10) . ?
C109 C120 1.698(14) . ?
C109 H109 1.0000 . ?
C110 C111 1.288(9) . ?
C110 C113 1.428(9) . ?
C111 N107 1.33(2) . ?
C111 N07A 1.52(3) . ?
C111 H11Y 0.9500 . ?
C111 H11Z 0.9500 . ?
C112 N07A 1.40(3) . ?
C112 N107 1.44(3) . ?
C112 H12Y 0.9500 . ?
C112 H12Z 0.9500 . ?
C114 C115 1.459(10) . ?
C114 H114 0.9500 . ?
C115 C116 1.372(10) . ?
C116 C117 1.379(10) . ?
C116 H116 0.9500 . ?
C117 C118 1.357(10) . ?
C117 H117 0.9500 . ?
C118 C119 1.393(9) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C120 C121 1.343(13) . ?
C120 C125 1.363(12) . ?
C121 C122 1.461(14) . ?
C121 H121 0.9500 . ?
C122 C123 1.326(14) . ?
C122 H122 0.9500 . ?
C123 C124 1.266(13) . ?
C123 H123 0.9500 . ?
C124 C125 1.382(12) . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C201 C202 1.401(10) . ?
C201 H201 0.9500 . ?
C202 C203 1.388(10) . ?
C202 H202 0.9500 . ?
C203 C204 1.348(10) . ?
C203 H203 0.9500 . ?
C204 C205 1.378(9) . ?
C204 H204 0.9500 . ?
C205 C206 1.472(8) . ?
C206 H206 0.9500 . ?
C207 C208 1.441(8) . ?
C208 C210 1.280(8) . ?
C208 C209 1.537(7) . ?
C209 C220 1.586(14) . ?
C209 H209 1.0000 . ?
C210 H210 0.9500 . ?
C220 C225 1.344(15) . ?
C220 C221 1.377(13) . ?
C221 C222 1.385(13) . ?
C221 H221 0.9500 . ?
C222 C223 1.401(16) . ?
C222 H222 0.9500 . ?
C223 C224 1.336(15) . ?
C223 H223 0.9500 . ?
C224 C225 1.364(14) . ?
C224 H224 0.9500 . ?
C225 H225 0.9500 . ?
C226 C230 1.419(19) . ?
C226 C30B 1.71(4) . ?
C226 H26C 0.9900 . ?
C226 H26D 0.9900 . ?
C301 C302 1.420(13) . ?
C301 H301 0.9500 . ?
C302 C303 1.301(15) . ?
C302 H302 0.9500 . ?
C303 C304 1.412(14) . ?
C303 H303 0.9500 . ?
C304 C305 1.423(11) . ?
C304 H304 0.9500 . ?
C305 C306 1.478(11) . ?
C306 H306 0.9500 . ?
C307 C308 1.468(10) . ?
C308 C310 1.331(10) . ?
C308 C309 1.542(9) . ?
C309 C320 1.607(17) . ?
C309 H309 1.0000 . ?
C310 H310 0.9500 . ?
C320 C321 1.368(14) . ?
C320 C325 1.377(15) . ?
C321 C322 1.387(15) . ?
C321 H321 0.9500 . ?
C322 C323 1.385(16) . ?
C322 H322 0.9500 . ?
C323 C324 1.359(16) . ?
C323 H323 0.9500 . ?
C324 C325 1.340(14) . ?
C324 H324 0.9500 . ?
C325 H325 0.9500 . ?
C326 C330 1.526(19) . ?
C326 H26E 0.9900 . ?
C326 H26F 0.9900 . ?
N107 C126 1.549(15) . ?
C126 C127 1.468(17) . ?
C126 H12A 0.9900 . ?
C126 H12B 0.9900 . ?
C130 C129 1.377(19) . ?
C130 S101 1.675(19) . ?
C130 H130 0.9500 . ?
C129 C128 1.333(17) . ?
C129 H129 0.9500 . ?
C128 C127 1.416(19) . ?
C128 H128 0.9500 . ?
C127 S101 1.663(18) . ?
N07A C26A 1.565(17) . ?
C26A C27A 1.428(17) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.372(17) . ?
C27A S01A 1.580(17) . ?
C28A C29A 1.327(19) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.387(18) . ?
C29A H29A 0.9500 . ?
C30A S01A 1.638(18) . ?
C30A H30A 0.9500 . ?
C227 C228 1.400(18) . ?
C227 S201 1.631(18) . ?
C227 H227 0.9500 . ?
C228 C229 1.393(19) . ?
C228 H228 0.9500 . ?
C229 C230 1.394(19) . ?
C229 H229 0.9500 . ?
C230 S201 1.644(18) . ?
C27B C28B 1.42(2) . ?
C27B S01B 1.65(2) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.39(2) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.42(2) . ?
C29B H29B 0.9500 . ?
C30B S01B 1.63(2) . ?
C327 C328 1.419(17) . ?
C327 S301 1.669(15) . ?
C327 H327 0.9500 . ?
C328 C329 1.408(17) . ?
C328 H328 0.9500 . ?
C329 C330 1.418(17) . ?
C329 H329 0.9500 . ?
C330 S301 1.703(16) . ?
B11 F14 1.367(14) . ?
B11 F13 1.377(14) . ?
B11 F11 1.379(14) . ?
B11 F12 1.383(14) . ?
B11' F14' 1.362(18) . ?
B11' F13' 1.364(18) . ?
B11' F11' 1.364(18) . ?
B11' F12' 1.367(18) . ?
B21 F22 1.347(14) . ?
B21 F24 1.349(14) . ?
B21 F23 1.353(14) . ?
B21 F21 1.354(14) . ?
B21' F21' 1.364(16) . ?
B21' F22' 1.365(16) . ?
B21' F23' 1.368(16) . ?
B21' F24' 1.370(16) . ?
B31 F32 1.350(18) . ?
B31 F31 1.359(19) . ?
B31 F34 1.362(19) . ?
B31 F33 1.363(18) . ?
B31' F31' 1.381(16) . ?
B31' F32' 1.383(15) . ?
B31' F33' 1.395(15) . ?
B31' F34' 1.410(15) . ?
B41 F41 1.384(17) . ?
B41 F42 1.386(16) . ?
B41 F44 1.386(17) . ?
B41 F43 1.391(17) . ?
B41' F42' 1.47(2) . ?
B41' F41' 1.47(2) . ?
B41' F43' 1.47(2) . ?
B41' F44' 1.47(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
C106 N102 N103 C107 -175.6(6) . . . . ?
Ni1 N102 N103 C107 3.0(6) . . . . ?
C113 N104 N105 C114 176.1(7) . . . . ?
C113 N104 N105 Ni2 -7.3(8) . . . . ?
C206 N202 N203 C207 -179.6(6) . . . . ?
Ni1 N202 N203 C207 4.0(6) . . . . ?
C306 N302 N303 C307 177.5(7) . . . . ?
Ni2 N302 N303 C307 -0.2(8) . . . . ?
C105 N101 C101 C102 -2.4(10) . . . . ?
Ni1 N101 C101 C102 -176.6(5) . . . . ?
N101 C101 C102 C103 1.1(11) . . . . ?
C101 C102 C103 C104 0.3(11) . . . . ?
C102 C103 C104 C105 -0.3(12) . . . . ?
C103 C104 C105 N101 -1.0(11) . . . . ?
C103 C104 C105 C106 -177.5(7) . . . . ?
C101 N101 C105 C104 2.4(10) . . . . ?
Ni1 N101 C105 C104 177.5(5) . . . . ?
C101 N101 C105 C106 179.3(6) . . . . ?
Ni1 N101 C105 C106 -5.6(7) . . . . ?
N103 N102 C106 C105 -178.0(5) . . . . ?
Ni1 N102 C106 C105 3.4(7) . . . . ?
C104 C105 C106 N102 178.4(6) . . . . ?
N101 C105 C106 N102 1.7(8) . . . . ?
Ni1 O101 C107 N103 -5.3(9) . . . . ?
Ni1 O101 C107 C108 173.5(5) . . . . ?
N102 N103 C107 O101 1.9(9) . . . . ?
N102 N103 C107 C108 -177.0(6) . . . . ?
O101 C107 C108 C112 -172.7(9) . . . . ?
N103 C107 C108 C112 6.2(12) . . . . ?
O101 C107 C108 C109 -0.2(11) . . . . ?
N103 C107 C108 C109 178.7(7) . . . . ?
C112 C108 C109 C110 -17.9(13) . . . . ?
C107 C108 C109 C110 168.9(7) . . . . ?
C112 C108 C109 C120 94.7(11) . . . . ?
C107 C108 C109 C120 -78.5(10) . . . . ?
C108 C109 C110 C111 18.7(13) . . . . ?
C120 C109 C110 C111 -95.9(10) . . . . ?
C108 C109 C110 C113 -168.2(7) . . . . ?
C120 C109 C110 C113 77.2(10) . . . . ?
C113 C110 C111 N107 164.0(9) . . . . ?
C109 C110 C111 N107 -23.5(15) . . . . ?
C113 C110 C111 N07A -166.8(10) . . . . ?
C109 C110 C111 N07A 5.7(16) . . . . ?
C107 C108 C112 N07A 163.1(11) . . . . ?
C109 C108 C112 N07A -9.2(17) . . . . ?
C107 C108 C112 N107 -167.0(9) . . . . ?
C109 C108 C112 N107 20.7(14) . . . . ?
Ni2 O102 C113 N104 5.3(9) . . . . ?
Ni2 O102 C113 C110 -178.8(5) . . . . ?
N105 N104 C113 O102 0.8(10) . . . . ?
N105 N104 C113 C110 -174.9(6) . . . . ?
C111 C110 C113 O102 -175.3(8) . . . . ?
C109 C110 C113 O102 11.8(11) . . . . ?
C111 C110 C113 N104 0.4(13) . . . . ?
C109 C110 C113 N104 -172.5(8) . . . . ?
N104 N105 C114 C115 -179.1(6) . . . . ?
Ni2 N105 C114 C115 4.4(10) . . . . ?
C119 N106 C115 C116 -0.6(12) . . . . ?
Ni2 N106 C115 C116 -173.0(6) . . . . ?
C119 N106 C115 C114 176.5(6) . . . . ?
Ni2 N106 C115 C114 4.2(8) . . . . ?
N105 C114 C115 N106 -5.6(11) . . . . ?
N105 C114 C115 C116 171.5(8) . . . . ?
N106 C115 C116 C117 4.1(13) . . . . ?
C114 C115 C116 C117 -172.7(8) . . . . ?
C115 C116 C117 C118 -4.9(14) . . . . ?
C116 C117 C118 C119 2.2(13) . . . . ?
C115 N106 C119 C118 -2.3(11) . . . . ?
Ni2 N106 C119 C118 168.8(5) . . . . ?
C117 C118 C119 N106 1.5(12) . . . . ?
C110 C109 C120 C121 60.4(15) . . . . ?
C108 C109 C120 C121 -58.4(16) . . . . ?
C110 C109 C120 C125 -122.6(11) . . . . ?
C108 C109 C120 C125 118.6(11) . . . . ?
C125 C120 C121 C122 1(2) . . . . ?
C109 C120 C121 C122 178.5(12) . . . . ?
C120 C121 C122 C123 10(3) . . . . ?
C121 C122 C123 C124 -18(3) . . . . ?
C122 C123 C124 C125 17(3) . . . . ?
C121 C120 C125 C124 -3(2) . . . . ?
C109 C120 C125 C124 179.6(10) . . . . ?
C123 C124 C125 C120 -7(2) . . . . ?
C205 N201 C201 C202 0.2(11) . . . . ?
Ni1 N201 C201 C202 -174.7(6) . . . . ?
N201 C201 C202 C203 -0.1(15) . . . . ?
C201 C202 C203 C204 -0.2(17) . . . . ?
C202 C203 C204 C205 0.4(17) . . . . ?
C201 N201 C205 C204 0.0(11) . . . . ?
Ni1 N201 C205 C204 175.5(6) . . . . ?
C201 N201 C205 C206 -176.9(6) . . . . ?
Ni1 N201 C205 C206 -1.5(8) . . . . ?
C203 C204 C205 N201 -0.3(14) . . . . ?
C203 C204 C205 C206 176.4(9) . . . . ?
N203 N202 C206 C205 -179.2(5) . . . . ?
Ni1 N202 C206 C205 -2.8(8) . . . . ?
N201 C205 C206 N202 2.9(9) . . . . ?
C204 C205 C206 N202 -174.0(7) . . . . ?
Ni1 O201 C207 N203 -5.5(7) . . . . ?
Ni1 O201 C207 C208 175.2(5) . . . . ?
N202 N203 C207 O201 1.2(8) . . . . ?
N202 N203 C207 C208 -179.5(5) . . . . ?
O201 C207 C208 C210 170.2(7) . . . . ?
N203 C207 C208 C210 -9.2(10) . . . . ?
O201 C207 C208 C209 -13.9(10) . . . . ?
N203 C207 C208 C209 166.7(6) . . . . ?
C210 C208 C209 C208 -22.9(13) . . . 7_575 ?
C207 C208 C209 C208 161.1(5) . . . 7_575 ?
C210 C208 C209 C220 100.3(12) . . . . ?
C207 C208 C209 C220 -75.7(13) . . . . ?
C207 C208 C210 N204 -174.1(7) . . . . ?
C209 C208 C210 N204 10.4(12) . . . . ?
C210 N204 C210 C208 5.5(13) 7_575 . . . ?
C226 N204 C210 C208 -172.4(8) . . . . ?
C208 C209 C220 C225 46(3) 7_575 . . . ?
C208 C209 C220 C225 -76(3) . . . . ?
C208 C209 C220 C221 -130(2) 7_575 . . . ?
C208 C209 C220 C221 108(2) . . . . ?
C225 C220 C221 C222 0.6(14) . . . . ?
C209 C220 C221 C222 176(3) . . . . ?
C220 C221 C222 C223 1.2(14) . . . . ?
C221 C222 C223 C224 -3(3) . . . . ?
C222 C223 C224 C225 3(4) . . . . ?
C221 C220 C225 C224 0(3) . . . . ?
C209 C220 C225 C224 -176(3) . . . . ?
C223 C224 C225 C220 -2(4) . . . . ?
C210 N204 C226 C230 92.8(14) . . . . ?
C210 N204 C226 C230 -85.1(13) 7_575 . . . ?
C210 N204 C226 C30B 83.9(12) . . . . ?
C210 N204 C226 C30B -94.0(12) 7_575 . . . ?
C305 N301 C301 C302 2.2(13) . . . . ?
Ni2 N301 C301 C302 174.7(7) . . . . ?
N301 C301 C302 C303 0.3(19) . . . . ?
C301 C302 C303 C304 -3(2) . . . . ?
C302 C303 C304 C305 3(2) . . . . ?
C301 N301 C305 C304 -2.4(11) . . . . ?
Ni2 N301 C305 C304 -176.1(5) . . . . ?
C301 N301 C305 C306 178.6(6) . . . . ?
Ni2 N301 C305 C306 4.9(8) . . . . ?
C303 C304 C305 N301 0.2(13) . . . . ?
C303 C304 C305 C306 179.1(9) . . . . ?
N303 N302 C306 C305 -178.3(7) . . . . ?
Ni2 N302 C306 C305 -0.7(10) . . . . ?
N301 C305 C306 N302 -2.9(11) . . . . ?
C304 C305 C306 N302 178.1(7) . . . . ?
Ni2 O301 C307 N303 7.2(9) . . . . ?
Ni2 O301 C307 C308 -173.1(5) . . . . ?
N302 N303 C307 O301 -5.0(10) . . . . ?
N302 N303 C307 C308 175.3(6) . . . . ?
O301 C307 C308 C310 176.0(8) . . . . ?
N303 C307 C308 C310 -4.4(12) . . . . ?
O301 C307 C308 C309 5.9(11) . . . . ?
N303 C307 C308 C309 -174.4(8) . . . . ?
C310 C308 C309 C308 29.7(14) . . . 7_575 ?
C307 C308 C309 C308 -159.7(6) . . . 7_575 ?
C310 C308 C309 C320 -96.5(12) . . . . ?
C307 C308 C309 C320 74.2(13) . . . . ?
C307 C308 C310 N304 177.5(8) . . . . ?
C309 C308 C310 N304 -13.0(14) . . . . ?
C310 N304 C310 C308 -8.5(18) 7_575 . . . ?
C326 N304 C310 C308 170.8(10) . . . . ?
C308 C309 C320 C321 -38(2) 7_575 . . . ?
C308 C309 C320 C321 82.9(18) . . . . ?
C308 C309 C320 C325 134(2) 7_575 . . . ?
C308 C309 C320 C325 -105(2) . . . . ?
C325 C320 C321 C322 0.9(13) . . . . ?
C309 C320 C321 C322 173(3) . . . . ?
C320 C321 C322 C323 -0.7(14) . . . . ?
C321 C322 C323 C324 3(3) . . . . ?
C322 C323 C324 C325 -5(4) . . . . ?
C323 C324 C325 C320 5(3) . . . . ?
C321 C320 C325 C324 -3(3) . . . . ?
C309 C320 C325 C324 -175(2) . . . . ?
C310 N304 C326 C330 75.8(14) 7_575 . . . ?
C310 N304 C326 C330 -103.6(12) . . . . ?
C110 C111 N107 C112 23.4(14) . . . . ?
C110 C111 N107 C126 -157.0(12) . . . . ?
C108 C112 N107 C111 -22.1(13) . . . . ?
C108 C112 N107 C126 158.3(11) . . . . ?
C111 N107 C126 C127 84.9(15) . . . . ?
C112 N107 C126 C127 -95.5(15) . . . . ?
S101 C130 C129 C128 2(3) . . . . ?
C130 C129 C128 C127 -6(3) . . . . ?
C129 C128 C127 C126 -176.1(16) . . . . ?
C129 C128 C127 S101 7(2) . . . . ?
N107 C126 C127 C128 39.4(19) . . . . ?
N107 C126 C127 S101 -143.9(16) . . . . ?
C128 C127 S101 C130 -4.4(14) . . . . ?
C126 C127 S101 C130 178.8(9) . . . . ?
C129 C130 S101 C127 1(2) . . . . ?
C108 C112 N07A C111 30.7(14) . . . . ?
C108 C112 N07A C26A -149.6(13) . . . . ?
C110 C111 N07A C112 -29.2(13) . . . . ?
C110 C111 N07A C26A 151.1(13) . . . . ?
C112 N07A C26A C27A 102.2(19) . . . . ?
C111 N07A C26A C27A -78.2(19) . . . . ?
N07A C26A C27A C28A 95(2) . . . . ?
N07A C26A C27A S01A -86.0(18) . . . . ?
C26A C27A C28A C29A -177.1(12) . . . . ?
S01A C27A C28A C29A 4.3(19) . . . . ?
C27A C28A C29A C30A -4(3) . . . . ?
C28A C29A C30A S01A 2(2) . . . . ?
C28A C27A S01A C30A -2.8(13) . . . . ?
C26A C27A S01A C30A 178.5(8) . . . . ?
C29A C30A S01A C27A 0.6(16) . . . . ?
S201 C227 C228 C229 -0.6(11) . . . . ?
C227 C228 C229 C230 -0.5(15) . . . . ?
C228 C229 C230 C226 178.1(9) . . . . ?
C228 C229 C230 S201 1.4(13) . . . . ?
N204 C226 C230 C229 -107.2(11) . . . . ?
N204 C226 C230 S201 68.8(12) . . . . ?
C228 C227 S201 C230 1.2(7) . . . . ?
C229 C230 S201 C227 -1.5(9) . . . . ?
C226 C230 S201 C227 -177.8(9) . . . . ?
S01B C27B C28B C29B 0.3(14) . . . . ?
C27B C28B C29B C30B -0.4(19) . . . . ?
C28B C29B C30B S01B 0.2(17) . . . . ?
C28B C29B C30B C226 -179.7(15) . . . . ?
N204 C226 C30B C29B 5(3) . . . . ?
N204 C226 C30B S01B -174.7(17) . . . . ?
C29B C30B S01B C27B 0.0(11) . . . . ?
C226 C30B S01B C27B 180.0(7) . . . . ?
C28B C27B S01B C30B -0.2(9) . . . . ?
S301 C327 C328 C329 -0.5(10) . . . . ?
C327 C328 C329 C330 -0.2(15) . . . . ?
C328 C329 C330 C326 178.7(9) . . . . ?
C328 C329 C330 S301 0.7(12) . . . . ?
N304 C326 C330 C329 -97.1(12) . . . . ?
N304 C326 C330 S301 80.2(11) . . . . ?
C328 C327 S301 C330 0.9(6) . . . . ?
C329 C330 S301 C327 -1.0(8) . . . . ?
C326 C330 S301 C327 -178.8(8) . . . . ?
