#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:17:36 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/60/7246053.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_7246053
loop_
_publ_author_name
'Sarkar, Rabi Sankar'
'Biswas, Animesh'
'Ray, Partha Pratim'
'Gomila, Rosa M.'
'Drew, Michael G. B.'
'Banerjee, Snehasis'
'Frontera, Antonio'
'Chattopadhyay, Shouvik'
_publ_section_title
;
 An insight into the non-covalent interactions in the solid state
 structures of dinuclear cobalt(ii) complexes with N,O-donor ligands:
 application of the complexes in the fabrication of Schottky devices
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1006
_journal_page_last               1017
_journal_paper_doi               10.1039/D2CE01282K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C30 H36 Co2 N4 O9.33 S'
_chemical_formula_weight         751.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-08 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.061(5)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   19.733(2)
_cell_length_b                   11.4151(10)
_cell_length_c                   45.913(4)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.552
_cell_measurement_theta_min      1.774
_cell_volume                     10342.1(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            176703
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.552
_diffrn_reflns_theta_min         1.774
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       block
_exptl_crystal_F_000             4664
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   0.723
_exptl_transmission_factor_min   0.529
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.028(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1289
_refine_ls_number_reflns         21486
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0608P)²+5.0949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1152
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                18244
_reflns_number_total             21486
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01282k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7246053--7246054.cif.'
_cod_original_cell_volume        10342.2(17)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7246053
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Co1A Co 0.58961(3) 0.42563(6) 0.04710(2) 0.04336(17) Uani 1 1 d D . . . .
Co2A Co 0.45032(4) 0.40210(8) 0.07164(2) 0.0567(2) Uani 1 1 d . . . . .
Co1B Co 0.54078(3) 0.57202(6) 0.28630(2) 0.04339(16) Uani 1 1 d D . . . .
Co2B Co 0.45937(4) 0.37492(7) 0.26176(2) 0.0569(2) Uani 1 1 d . . . . .
Co1C Co 0.45121(4) 0.30306(6) 0.38044(2) 0.04390(17) Uani 1 1 d D . . . .
Co2C Co 0.50905(4) 0.52371(7) 0.40502(2) 0.0578(2) Uani 1 1 d . . . . .
S1A S 0.21896(8) 0.33895(19) 0.06294(5) 0.0814(6) Uani 1 1 d . . . . .
S1B S 0.31208(10) 0.05939(17) 0.27053(5) 0.0809(5) Uani 1 1 d . . . . .
S1C S 0.59308(10) 0.90228(16) 0.39618(5) 0.0827(5) Uani 1 1 d . . . . .
N1A N 0.6759(2) 0.3212(4) 0.05460(10) 0.0496(11) Uani 1 1 d . . . . .
H1X H 0.692073 0.340502 0.074200 0.060 Uiso 1 1 calc R U . . .
N2A N 0.6445(2) 0.5761(5) 0.03442(10) 0.0487(10) Uani 1 1 d . . . . .
H2X H 0.658099 0.615834 0.052428 0.058 Uiso 1 1 calc R U . . .
N3A N 0.3574(3) 0.3539(7) 0.05919(18) 0.092(2) Uani 1 1 d . . . . .
N4A N 0.6041(5) 0.8568(7) 0.19609(15) 0.094(2) Uani 1 1 d . . . . .
N1B N 0.5315(2) 0.7545(4) 0.27881(10) 0.0496(11) Uani 1 1 d . . . . .
H1Y H 0.549293 0.769119 0.259228 0.060 Uiso 1 1 calc R U . . .
N2B N 0.6432(2) 0.5793(4) 0.29912(9) 0.0474(10) Uani 1 1 d . . . . .
H2Y H 0.669849 0.579493 0.281121 0.057 Uiso 1 1 calc R U . . .
N3B N 0.3889(3) 0.2600(6) 0.27420(17) 0.090(2) Uani 1 1 d . . . . .
N4B N 0.7646(4) 0.3786(8) 0.13729(14) 0.093(2) Uani 1 1 d . . . . .
N1C N 0.3558(2) 0.2259(4) 0.38779(10) 0.0489(11) Uani 1 1 d . . . . .
H1Z H 0.357521 0.192185 0.407401 0.059 Uiso 1 1 calc R U . . .
N2C N 0.4990(2) 0.1459(4) 0.36775(10) 0.0485(10) Uani 1 1 d . . . . .
H2Z H 0.512347 0.106144 0.385777 0.058 Uiso 1 1 calc R U . . .
N3C N 0.5317(4) 0.6865(5) 0.39237(19) 0.094(2) Uani 1 1 d . . . . .
N4C N 0.6602(4) 0.0655(9) 0.52987(15) 0.095(2) Uani 1 1 d . . . . .
O1A O 0.52477(19) 0.2908(4) 0.05996(9) 0.0552(10) Uani 1 1 d . . . . .
O2A O 0.49577(18) 0.5106(4) 0.04198(8) 0.0526(10) Uani 1 1 d . . . . .
O3A O 0.4409(3) 0.2407(5) 0.10184(13) 0.0887(17) Uani 1 1 d . . . . .
O4A O 0.3963(2) 0.5852(5) 0.07443(11) 0.0729(13) Uani 1 1 d . . . . .
O5A O 0.59815(18) 0.4921(3) 0.09015(8) 0.0483(9) Uani 1 1 d . . . . .
O6A O 0.4931(2) 0.4715(4) 0.10802(9) 0.0594(11) Uani 1 1 d . . . . .
O7A O 0.5805(2) 0.3692(6) 0.00279(10) 0.0842(17) Uani 1 1 d D . . . .
O8A O 0.6532(6) 0.9142(9) 0.19657(18) 0.172(4) Uani 1 1 d . . . . .
O9A O 0.5630(4) 0.8644(7) 0.21545(15) 0.125(3) Uani 1 1 d . . . . .
O1B O 0.44084(19) 0.5423(4) 0.27344(9) 0.0547(10) Uani 1 1 d . . . . .
O2B O 0.53614(19) 0.3887(4) 0.29141(8) 0.0527(9) Uani 1 1 d . . . . .
O3B O 0.3740(3) 0.4419(5) 0.23123(13) 0.0896(16) Uani 1 1 d . . . . .
O4B O 0.5239(2) 0.2024(4) 0.25921(12) 0.0737(13) Uani 1 1 d . . . . .
O5B O 0.57819(19) 0.5518(3) 0.24325(8) 0.0493(9) Uani 1 1 d . . . . .
O6B O 0.5152(2) 0.4044(4) 0.22550(9) 0.0600(10) Uani 1 1 d . . . . .
O7B O 0.5085(3) 0.5865(6) 0.33078(10) 0.0867(17) Uani 1 1 d D . . . .
O8B O 0.8178(4) 0.4226(12) 0.13688(17) 0.170(5) Uani 1 1 d . . . . .
O9B O 0.7469(4) 0.3135(7) 0.11778(15) 0.126(3) Uani 1 1 d . . . . .
O1C O 0.4162(2) 0.4680(4) 0.39316(9) 0.0569(10) Uani 1 1 d . . . . .
O2C O 0.54048(19) 0.4014(4) 0.37558(8) 0.0531(9) Uani 1 1 d . . . . .
O3C O 0.4330(3) 0.6182(5) 0.43557(13) 0.0898(17) Uani 1 1 d . . . . .
O4C O 0.6277(2) 0.5133(4) 0.40779(12) 0.0749(13) Uani 1 1 d . . . . .
O5C O 0.48007(19) 0.2571(4) 0.42349(8) 0.0500(9) Uani 1 1 d . . . . .
O6C O 0.5223(2) 0.4252(4) 0.44133(9) 0.0601(10) Uani 1 1 d . . . . .
O7C O 0.4277(3) 0.3463(5) 0.33632(10) 0.0873(17) Uani 1 1 d D . . . .
O8C O 0.6630(6) -0.0380(9) 0.5303(2) 0.177(5) Uani 1 1 d . . . . .
O9C O 0.6840(4) 0.1242(8) 0.54895(15) 0.127(3) Uani 1 1 d . . . . .
C1A C 0.3923(6) 0.2218(16) 0.1242(3) 0.176(7) Uani 1 1 d . . . . .
H1A H 0.400405 0.275693 0.139917 0.264 Uiso 1 1 calc R U . . .
H1B H 0.396226 0.142958 0.131340 0.264 Uiso 1 1 calc R U . . .
H1C H 0.347584 0.233967 0.116594 0.264 Uiso 1 1 calc R U . . .
C2A C 0.5024(4) 0.1861(6) 0.10328(18) 0.077(2) Uani 1 1 d . . . . .
C3A C 0.5234(5) 0.1109(8) 0.1265(2) 0.113(4) Uani 1 1 d . . . . .
H3A H 0.495110 0.095490 0.142249 0.136 Uiso 1 1 calc R U . . .
C4A C 0.5871(6) 0.0620(9) 0.1246(3) 0.140(5) Uani 1 1 d . . . . .
H4A H 0.601891 0.011681 0.139264 0.167 Uiso 1 1 calc R U . . .
C5A C 0.6301(5) 0.0868(8) 0.1011(2) 0.103(3) Uani 1 1 d . . . . .
H5A H 0.672019 0.049949 0.099834 0.123 Uiso 1 1 calc R U . . .
C6A C 0.6107(4) 0.1654(5) 0.07969(16) 0.0666(18) Uani 1 1 d . . . . .
C7A C 0.5470(3) 0.2150(5) 0.08058(15) 0.0612(16) Uani 1 1 d . . . . .
C8A C 0.6583(3) 0.1948(6) 0.05493(17) 0.0675(18) Uani 1 1 d . . . . .
H8A H 0.699385 0.148933 0.056888 0.081 Uiso 1 1 calc R U . . .
H8B H 0.637050 0.173993 0.036581 0.081 Uiso 1 1 calc R U . . .
C9A C 0.7337(3) 0.3449(6) 0.03414(14) 0.0583(15) Uani 1 1 d . . . . .
H9A H 0.720068 0.322120 0.014644 0.070 Uiso 1 1 calc R U . . .
H9B H 0.771657 0.295624 0.039695 0.070 Uiso 1 1 calc R U . . .
C10A C 0.7578(3) 0.4719(6) 0.03330(13) 0.0529(14) Uani 1 1 d . . . . .
C11A C 0.8226(3) 0.4725(8) 0.01447(18) 0.081(2) Uani 1 1 d . . . . .
H11A H 0.843360 0.548480 0.015403 0.122 Uiso 1 1 calc R U . . .
H11B H 0.810961 0.454908 -0.005366 0.122 Uiso 1 1 calc R U . . .
H11C H 0.853659 0.414641 0.021651 0.122 Uiso 1 1 calc R U . . .
C12A C 0.7751(3) 0.5160(6) 0.06396(14) 0.0607(15) Uani 1 1 d . . . . .
H12A H 0.793933 0.593382 0.062706 0.091 Uiso 1 1 calc R U . . .
H12B H 0.807511 0.464279 0.072786 0.091 Uiso 1 1 calc R U . . .
H12C H 0.734691 0.517992 0.075570 0.091 Uiso 1 1 calc R U . . .
C13A C 0.7074(3) 0.5523(6) 0.01810(12) 0.0553(15) Uani 1 1 d . . . . .
H13A H 0.729666 0.626344 0.014120 0.066 Uiso 1 1 calc R U . . .
H13B H 0.695367 0.517612 -0.000481 0.066 Uiso 1 1 calc R U . . .
C14A C 0.5997(3) 0.6594(7) 0.01836(15) 0.0645(17) Uani 1 1 d . . . . .
H14A H 0.580655 0.620449 0.001465 0.077 Uiso 1 1 calc R U . . .
H14B H 0.626392 0.725362 0.011578 0.077 Uiso 1 1 calc R U . . .
C15A C 0.5432(3) 0.7032(6) 0.03749(15) 0.0630(17) Uani 1 1 d . . . . .
C16A C 0.5383(4) 0.8209(7) 0.0454(2) 0.088(2) Uani 1 1 d . . . . .
H16A H 0.570755 0.872809 0.038367 0.105 Uiso 1 1 calc R U . . .
C17A C 0.4893(4) 0.8629(7) 0.0626(2) 0.103(3) Uani 1 1 d . . . . .
H17A H 0.487945 0.942211 0.067129 0.123 Uiso 1 1 calc R U . . .
C18A C 0.4410(4) 0.7880(7) 0.0735(2) 0.088(2) Uani 1 1 d . . . . .
H18A H 0.407680 0.815724 0.086071 0.105 Uiso 1 1 calc R U . . .
C19A C 0.4424(3) 0.6702(6) 0.06558(16) 0.0646(17) Uani 1 1 d . . . . .
C20A C 0.4943(3) 0.6274(6) 0.04779(13) 0.0527(14) Uani 1 1 d . . . . .
C21A C 0.3495(4) 0.6148(9) 0.0967(2) 0.105(3) Uani 1 1 d . . . . .
H21A H 0.322370 0.547531 0.101318 0.157 Uiso 1 1 calc R U . . .
H21B H 0.320766 0.677175 0.090074 0.157 Uiso 1 1 calc R U . . .
H21C H 0.373800 0.639564 0.113738 0.157 Uiso 1 1 calc R U . . .
C22A C 0.5515(3) 0.5141(5) 0.10796(11) 0.0469(12) Uani 1 1 d . . . . .
C23A C 0.5665(3) 0.6032(5) 0.13150(11) 0.0480(13) Uani 1 1 d . . . . .
C24A C 0.5195(3) 0.6254(6) 0.15337(13) 0.0624(16) Uani 1 1 d . . . . .
H24A H 0.478488 0.585327 0.153684 0.075 Uiso 1 1 calc R U . . .
C25A C 0.5341(4) 0.7077(7) 0.17467(15) 0.073(2) Uani 1 1 d . . . . .
H25A H 0.503834 0.721139 0.189827 0.088 Uiso 1 1 calc R U . . .
C26A C 0.5932(4) 0.7686(6) 0.17313(13) 0.0666(18) Uani 1 1 d . . . . .
C27A C 0.6421(3) 0.7520(6) 0.15175(14) 0.0613(16) Uani 1 1 d . . . . .
C28A C 0.6259(3) 0.6658(6) 0.13116(13) 0.0562(14) Uani 1 1 d . . . . .
H28 H 0.656979 0.650241 0.116463 0.067 Uiso 1 1 calc R U . . .
C29A C 0.7080(4) 0.8169(9) 0.14897(19) 0.097(3) Uani 1 1 d . . . . .
H29A H 0.701155 0.897844 0.153844 0.146 Uiso 1 1 calc R U . . .
H29B H 0.724112 0.811057 0.129300 0.146 Uiso 1 1 calc R U . . .
H29C H 0.740789 0.783383 0.161975 0.146 Uiso 1 1 calc R U . . .
C30A C 0.2997(3) 0.3475(6) 0.06050(15) 0.0620(16) Uani 1 1 d . . . . .
C1B C 0.3390(7) 0.3781(11) 0.2105(3) 0.165(6) Uani 1 1 d . . . . .
H1D H 0.342829 0.296018 0.214737 0.247 Uiso 1 1 calc R U . . .
H1E H 0.357772 0.393500 0.191566 0.247 Uiso 1 1 calc R U . . .
H1F H 0.292114 0.400472 0.210680 0.247 Uiso 1 1 calc R U . . .
C2B C 0.3776(3) 0.5611(8) 0.22959(19) 0.081(2) Uani 1 1 d . . . . .
C3B C 0.3496(5) 0.6296(9) 0.2076(2) 0.106(3) Uani 1 1 d . . . . .
H3B H 0.326400 0.595247 0.192150 0.127 Uiso 1 1 calc R U . . .
C4B C 0.3568(6) 0.7494(10) 0.2092(3) 0.124(4) Uani 1 1 d . . . . .
H4B H 0.337205 0.795875 0.194863 0.149 Uiso 1 1 calc R U . . .
C5B C 0.3921(5) 0.8023(9) 0.2314(2) 0.105(3) Uani 1 1 d . . . . .
H5B H 0.397014 0.883334 0.231554 0.127 Uiso 1 1 calc R U . . .
C6B C 0.4212(3) 0.7336(6) 0.25409(17) 0.0694(19) Uani 1 1 d . . . . .
C7B C 0.4141(3) 0.6128(6) 0.25308(15) 0.0629(17) Uani 1 1 d . . . . .
C8B C 0.4598(3) 0.7906(6) 0.27836(16) 0.0661(17) Uani 1 1 d . . . . .
H8C H 0.457323 0.874996 0.276192 0.079 Uiso 1 1 calc R U . . .
H8D H 0.439002 0.770132 0.296802 0.079 Uiso 1 1 calc R U . . .
C9B C 0.5721(3) 0.8284(5) 0.29919(14) 0.0588(15) Uani 1 1 d . . . . .
H9C H 0.553890 0.819164 0.318665 0.071 Uiso 1 1 calc R U . . .
H9D H 0.566412 0.909867 0.293700 0.071 Uiso 1 1 calc R U . . .
C10B C 0.6478(3) 0.8010(5) 0.30008(13) 0.0536(13) Uani 1 1 d . . . . .
C11B C 0.6787(3) 0.8053(6) 0.26946(14) 0.0598(14) Uani 1 1 d . . . . .
H11D H 0.667777 0.878840 0.260455 0.090 Uiso 1 1 calc R U . . .
H11E H 0.660651 0.742435 0.257936 0.090 Uiso 1 1 calc R U . . .
H11F H 0.727029 0.797369 0.270827 0.090 Uiso 1 1 calc R U . . .
C12B C 0.6808(4) 0.8985(7) 0.31848(18) 0.084(2) Uani 1 1 d . . . . .
H12D H 0.662566 0.973049 0.312818 0.125 Uiso 1 1 calc R U . . .
H12E H 0.728907 0.898176 0.315360 0.125 Uiso 1 1 calc R U . . .
H12F H 0.671540 0.884919 0.338723 0.125 Uiso 1 1 calc R U . . .
C13B C 0.6631(3) 0.6855(5) 0.31528(13) 0.0564(15) Uani 1 1 d . . . . .
H13C H 0.711460 0.681728 0.319087 0.068 Uiso 1 1 calc R U . . .
H13D H 0.640195 0.685072 0.333952 0.068 Uiso 1 1 calc R U . . .
C14B C 0.6624(3) 0.4704(6) 0.31508(15) 0.0648(17) Uani 1 1 d . . . . .
H14C H 0.632897 0.461076 0.331822 0.078 Uiso 1 1 calc R U . . .
H14D H 0.708497 0.477803 0.322153 0.078 Uiso 1 1 calc R U . . .
C15B C 0.6571(3) 0.3638(6) 0.29612(15) 0.0622(16) Uani 1 1 d . . . . .
C16B C 0.7130(4) 0.2977(7) 0.2877(2) 0.088(3) Uani 1 1 d . . . . .
H16B H 0.755527 0.320887 0.294259 0.105 Uiso 1 1 calc R U . . .
C17B C 0.7093(4) 0.2038(8) 0.2708(2) 0.099(3) Uani 1 1 d . . . . .
H17B H 0.748307 0.161814 0.266308 0.119 Uiso 1 1 calc R U . . .
C18B C 0.6475(4) 0.1683(6) 0.2598(2) 0.091(3) Uani 1 1 d . . . . .
H18B H 0.644649 0.104441 0.247303 0.109 Uiso 1 1 calc R U . . .
C19B C 0.5898(4) 0.2293(6) 0.26777(15) 0.0629(16) Uani 1 1 d . . . . .
C20B C 0.5939(3) 0.3288(5) 0.28562(14) 0.0552(14) Uani 1 1 d . . . . .
C21B C 0.5158(5) 0.1170(8) 0.2366(2) 0.105(3) Uani 1 1 d . . . . .
H21D H 0.468431 0.105808 0.232743 0.158 Uiso 1 1 calc R U . . .
H21E H 0.535543 0.044198 0.242734 0.158 Uiso 1 1 calc R U . . .
H21F H 0.537995 0.143878 0.219271 0.158 Uiso 1 1 calc R U . . .
C22B C 0.5659(3) 0.4706(5) 0.22533(11) 0.0470(12) Uani 1 1 d . . . . .
C23B C 0.6182(3) 0.4497(5) 0.20197(11) 0.0481(13) Uani 1 1 d . . . . .
C24B C 0.6059(3) 0.3674(6) 0.18016(13) 0.0616(15) Uani 1 1 d . . . . .
H24B H 0.565358 0.325901 0.179984 0.074 Uiso 1 1 calc R U . . .
C25B C 0.6539(4) 0.3474(7) 0.15877(14) 0.0709(19) Uani 1 1 d . . . . .
H25B H 0.645414 0.294850 0.143722 0.085 Uiso 1 1 calc R U . . .
C26B C 0.7140(4) 0.4065(7) 0.16025(12) 0.0657(18) Uani 1 1 d . . . . .
C27B C 0.7302(3) 0.4879(6) 0.18214(14) 0.0612(16) Uani 1 1 d . . . . .
C28B C 0.6791(3) 0.5060(5) 0.20225(12) 0.0551(14) Uani 1 1 d . . . . .
H28B H 0.686901 0.560367 0.216975 0.066 Uiso 1 1 calc R U . . .
C29B C 0.7961(5) 0.5536(9) 0.1851(2) 0.099(3) Uani 1 1 d . . . . .
H29D H 0.809741 0.582812 0.166408 0.148 Uiso 1 1 calc R U . . .
H29E H 0.830395 0.501858 0.192531 0.148 Uiso 1 1 calc R U . . .
H29F H 0.790261 0.618053 0.198320 0.148 Uiso 1 1 calc R U . . .
C30B C 0.3567(3) 0.1765(6) 0.27310(15) 0.0623(16) Uani 1 1 d . . . . .
C30C C 0.5570(3) 0.7770(6) 0.39361(15) 0.0626(16) Uani 1 1 d . . . . .
C1C C 0.4476(7) 0.7022(11) 0.4560(3) 0.153(6) Uani 1 1 d . . . . .
H1G H 0.494000 0.726299 0.453965 0.229 Uiso 1 1 calc R U . . .
H1H H 0.440732 0.670549 0.475143 0.229 Uiso 1 1 calc R U . . .
H1I H 0.418416 0.768480 0.453201 0.229 Uiso 1 1 calc R U . . .
C2C C 0.3750(4) 0.5532(7) 0.43720(18) 0.078(2) Uani 1 1 d . . . . .
C3C C 0.3263(5) 0.5616(10) 0.4584(2) 0.109(3) Uani 1 1 d . . . . .
H3C H 0.331581 0.613931 0.473757 0.131 Uiso 1 1 calc R U . . .
C4C C 0.2699(5) 0.4925(11) 0.4567(3) 0.126(4) Uani 1 1 d . . . . .
H4C H 0.236330 0.500489 0.470757 0.152 Uiso 1 1 calc R U . . .
C5C C 0.2615(4) 0.4120(10) 0.4351(2) 0.106(3) Uani 1 1 d . . . . .
H5C H 0.223364 0.364043 0.434951 0.127 Uiso 1 1 calc R U . . .
C6C C 0.3105(3) 0.4013(7) 0.41274(16) 0.0694(18) Uani 1 1 d . . . . .
C7C C 0.3676(3) 0.4724(6) 0.41389(16) 0.0628(17) Uani 1 1 d . . . . .
C8C C 0.3013(3) 0.3158(6) 0.38823(17) 0.0684(18) Uani 1 1 d . . . . .
H8E H 0.257732 0.277190 0.390254 0.082 Uiso 1 1 calc R U . . .
H8F H 0.301214 0.357825 0.369871 0.082 Uiso 1 1 calc R U . . .
C9C C 0.3385(3) 0.1278(6) 0.36764(14) 0.0596(15) Uani 1 1 d . . . . .
H9E H 0.333211 0.159419 0.348159 0.071 Uiso 1 1 calc R U . . .
H9F H 0.295044 0.095608 0.373443 0.071 Uiso 1 1 calc R U . . .
C10C C 0.3904(3) 0.0277(5) 0.36651(13) 0.0533(13) Uani 1 1 d . . . . .
C11C C 0.3581(4) -0.0700(7) 0.34818(18) 0.084(2) Uani 1 1 d . . . . .
H11G H 0.312796 -0.084479 0.354927 0.126 Uiso 1 1 calc R U . . .
H11H H 0.384469 -0.140285 0.350021 0.126 Uiso 1 1 calc R U . . .
H11I H 0.356720 -0.046459 0.328113 0.126 Uiso 1 1 calc R U . . .
C12C C 0.4035(3) -0.0205(6) 0.39725(14) 0.0619(15) Uani 1 1 d . . . . .
H12G H 0.426966 0.037356 0.408603 0.093 Uiso 1 1 calc R U . . .
H12H H 0.430705 -0.090048 0.395958 0.093 Uiso 1 1 calc R U . . .
H12I H 0.361103 -0.038932 0.406388 0.093 Uiso 1 1 calc R U . . .
C13C C 0.4558(3) 0.0626(5) 0.35164(12) 0.0554(14) Uani 1 1 d . . . . .
H13E H 0.481908 -0.007796 0.347944 0.067 Uiso 1 1 calc R U . . .
H13F H 0.444658 0.096917 0.332901 0.067 Uiso 1 1 calc R U . . .
C14C C 0.5626(3) 0.1714(6) 0.35177(15) 0.0661(17) Uani 1 1 d . . . . .
H14E H 0.552437 0.219488 0.334909 0.079 Uiso 1 1 calc R U . . .
H14F H 0.582214 0.098510 0.344893 0.079 Uiso 1 1 calc R U . . .
C15C C 0.6133(3) 0.2340(6) 0.37078(16) 0.0648(17) Uani 1 1 d . . . . .
C16C C 0.6747(4) 0.1815(7) 0.3789(2) 0.087(2) Uani 1 1 d . . . . .
H16C H 0.684223 0.106345 0.372291 0.104 Uiso 1 1 calc R U . . .
C17C C 0.7196(4) 0.2352(8) 0.3957(3) 0.104(3) Uani 1 1 d . . . . .
H17C H 0.760575 0.198416 0.399856 0.125 Uiso 1 1 calc R U . . .
C18C C 0.7065(3) 0.3458(8) 0.4072(2) 0.089(3) Uani 1 1 d . . . . .
H18C H 0.736708 0.381164 0.420056 0.107 Uiso 1 1 calc R U . . .
C19C C 0.6471(3) 0.4014(6) 0.39892(16) 0.0659(17) Uani 1 1 d . . . . .
C20C C 0.5995(3) 0.3450(5) 0.38125(13) 0.0523(14) Uani 1 1 d . . . . .
C21C C 0.6659(4) 0.5682(9) 0.4298(2) 0.105(3) Uani 1 1 d . . . . .
H21G H 0.646181 0.642867 0.434394 0.158 Uiso 1 1 calc R U . . .
H21H H 0.711613 0.579355 0.423215 0.158 Uiso 1 1 calc R U . . .
H21I H 0.666095 0.519873 0.446952 0.158 Uiso 1 1 calc R U . . .
C22C C 0.5143(3) 0.3165(6) 0.44171(11) 0.0488(13) Uani 1 1 d . . . . .
C23C C 0.5513(3) 0.2486(6) 0.46464(11) 0.0491(13) Uani 1 1 d . . . . .
C24C C 0.5863(3) 0.3089(7) 0.48664(13) 0.0635(16) Uani 1 1 d . . . . .
H24C H 0.586670 0.390307 0.487009 0.076 Uiso 1 1 calc R U . . .
C25C C 0.6200(3) 0.2456(8) 0.50768(14) 0.0718(19) Uani 1 1 d . . . . .
H25C H 0.642271 0.284110 0.522758 0.086 Uiso 1 1 calc R U . . .
C26C C 0.6206(3) 0.1262(7) 0.50631(13) 0.0658(18) Uani 1 1 d . . . . .
C27C C 0.5882(3) 0.0615(6) 0.48497(14) 0.0625(16) Uani 1 1 d . . . . .
C28C C 0.5532(3) 0.1283(6) 0.46431(13) 0.0554(14) Uani 1 1 d . . . . .
H28C H 0.530033 0.089237 0.449572 0.066 Uiso 1 1 calc R U . . .
C29C C 0.5880(5) -0.0704(8) 0.4823(2) 0.100(3) Uani 1 1 d . . . . .
H29G H 0.582985 -0.091879 0.462178 0.150 Uiso 1 1 calc R U . . .
H29H H 0.550939 -0.102031 0.493305 0.150 Uiso 1 1 calc R U . . .
H29I H 0.629916 -0.101140 0.489653 0.150 Uiso 1 1 calc R U . . .
O1W O 0.5169(10) 0.1503(19) -0.0095(4) 0.109(6) Uiso 0.3333 1 d . . P . .
O2W O 0.3690(10) 0.6007(18) 0.3447(4) 0.102(5) Uiso 0.3333 1 d . . P . .
O3W O 0.3512(10) 0.5474(19) 0.3225(5) 0.106(6) Uiso 0.3333 1 d . . P . .
H71 H 0.6181(14) 0.328(5) 0.0006(9) 0.159 Uiso 1 1 d D U . . .
H72 H 0.5502(8) 0.316(3) 0.0027(9) 0.159 Uiso 1 1 d D U . . .
H73 H 0.482(5) 0.645(6) 0.3307(10) 0.159 Uiso 1 1 d D U . . .
H74 H 0.487(5) 0.525(5) 0.3345(11) 0.159 Uiso 1 1 d D U . . .
H75 H 0.428(5) 0.283(4) 0.3267(8) 0.159 Uiso 1 1 d D U . . .
H76 H 0.386(2) 0.367(9) 0.3369(9) 0.159 Uiso 1 1 d D U . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
O1A Co1A O2A 80.33(16) . . ?
O1A Co1A N1A 91.81(17) . . ?
O2A Co1A N1A 172.12(18) . . ?
O1A Co1A N2A 172.78(17) . . ?
O2A Co1A N2A 92.61(17) . . ?
N1A Co1A N2A 95.22(17) . . ?
O1A Co1A O5A 92.74(15) . . ?
O2A Co1A O5A 90.47(15) . . ?
N1A Co1A O5A 89.23(16) . . ?
N2A Co1A O5A 85.75(17) . . ?
O1A Co1A O7A 89.77(19) . . ?
O2A Co1A O7A 87.67(18) . . ?
N1A Co1A O7A 93.0(2) . . ?
N2A Co1A O7A 91.5(2) . . ?
O5A Co1A O7A 176.6(2) . . ?
O1A Co1A Co2A 42.40(11) . . ?
O2A Co1A Co2A 43.33(12) . . ?
N1A Co1A Co2A 129.19(13) . . ?
N2A Co1A Co2A 130.53(13) . . ?
O5A Co1A Co2A 75.69(10) . . ?
O7A Co1A Co2A 104.77(12) . . ?
N3A Co2A O1A 114.8(2) . . ?
N3A Co2A O6A 136.3(2) . . ?
O1A Co2A O6A 99.34(17) . . ?
N3A Co2A O2A 112.3(3) . . ?
O1A Co2A O2A 83.39(16) . . ?
O6A Co2A O2A 97.42(17) . . ?
N3A Co2A O3A 83.0(3) . . ?
O1A Co2A O3A 73.52(17) . . ?
O6A Co2A O3A 81.4(2) . . ?
O2A Co2A O3A 156.29(17) . . ?
N3A Co2A O4A 81.0(2) . . ?
O1A Co2A O4A 154.98(17) . . ?
O6A Co2A O4A 78.26(18) . . ?
O2A Co2A O4A 72.37(17) . . ?
O3A Co2A O4A 129.72(17) . . ?
N3A Co2A Co1A 139.7(2) . . ?
O1A Co2A Co1A 44.30(11) . . ?
O6A Co2A Co1A 83.89(11) . . ?
O2A Co2A Co1A 44.80(11) . . ?
O3A Co2A Co1A 111.88(13) . . ?
O4A Co2A Co1A 111.02(12) . . ?
O1B Co1B N2B 172.89(19) . . ?
O1B Co1B O2B 80.14(16) . . ?
N2B Co1B O2B 92.87(17) . . ?
O1B Co1B N1B 91.84(18) . . ?
N2B Co1B N1B 95.13(18) . . ?
O2B Co1B N1B 171.96(17) . . ?
O1B Co1B O5B 92.76(15) . . ?
N2B Co1B O5B 85.98(16) . . ?
O2B Co1B O5B 90.62(15) . . ?
N1B Co1B O5B 89.19(16) . . ?
O1B Co1B O7B 90.02(18) . . ?
N2B Co1B O7B 91.0(2) . . ?
O2B Co1B O7B 87.6(2) . . ?
N1B Co1B O7B 93.1(2) . . ?
O5B Co1B O7B 176.4(2) . . ?
O1B Co1B Co2B 42.45(12) . . ?
N2B Co1B Co2B 130.64(14) . . ?
O2B Co1B Co2B 43.13(11) . . ?
N1B Co1B Co2B 129.28(13) . . ?
O5B Co1B Co2B 75.76(11) . . ?
O7B Co1B Co2B 104.88(14) . . ?
N3B Co2B O1B 114.8(2) . . ?
N3B Co2B O6B 136.4(2) . . ?
O1B Co2B O6B 99.21(18) . . ?
N3B Co2B O2B 112.1(3) . . ?
O1B Co2B O2B 83.37(17) . . ?
O6B Co2B O2B 97.55(16) . . ?
N3B Co2B O3B 83.3(3) . . ?
O1B Co2B O3B 73.56(18) . . ?
O6B Co2B O3B 81.0(2) . . ?
O2B Co2B O3B 156.25(18) . . ?
N3B Co2B O4B 80.8(2) . . ?
O1B Co2B O4B 154.92(17) . . ?
O6B Co2B O4B 78.63(18) . . ?
O2B Co2B O4B 72.29(17) . . ?
O3B Co2B O4B 129.77(18) . . ?
N3B Co2B Co1B 139.7(2) . . ?
O1B Co2B Co1B 44.24(11) . . ?
O6B Co2B Co1B 83.81(12) . . ?
O2B Co2B Co1B 44.89(12) . . ?
O3B Co2B Co1B 111.71(14) . . ?
O4B Co2B Co1B 111.06(12) . . ?
O1C Co1C O2C 79.94(16) . . ?
O1C Co1C N1C 92.10(18) . . ?
O2C Co1C N1C 172.00(18) . . ?
O1C Co1C N2C 172.72(17) . . ?
O2C Co1C N2C 92.88(17) . . ?
N1C Co1C N2C 95.06(18) . . ?
O1C Co1C O5C 92.90(16) . . ?
O2C Co1C O5C 90.38(15) . . ?
N1C Co1C O5C 89.22(16) . . ?
N2C Co1C O5C 85.85(17) . . ?
O1C Co1C O7C 89.2(2) . . ?
O2C Co1C O7C 87.53(19) . . ?
N1C Co1C O7C 93.2(2) . . ?
N2C Co1C O7C 91.8(2) . . ?
O5C Co1C O7C 176.8(2) . . ?
O1C Co1C Co2C 42.29(11) . . ?
O2C Co1C Co2C 43.05(11) . . ?
N1C Co1C Co2C 129.31(14) . . ?
N2C Co1C Co2C 130.64(13) . . ?
O5C Co1C Co2C 75.77(11) . . ?
O7C Co1C Co2C 104.24(14) . . ?
N3C Co2C O1C 114.8(2) . . ?
N3C Co2C O6C 136.6(3) . . ?
O1C Co2C O6C 99.42(18) . . ?
N3C Co2C O2C 112.1(3) . . ?
O1C Co2C O2C 83.20(16) . . ?
O6C Co2C O2C 97.25(17) . . ?
N3C Co2C O3C 83.6(3) . . ?
O1C Co2C O3C 73.86(18) . . ?
O6C Co2C O3C 81.0(2) . . ?
O2C Co2C O3C 156.29(17) . . ?
N3C Co2C O4C 80.8(2) . . ?
O1C Co2C O4C 154.89(18) . . ?
O6C Co2C O4C 78.45(18) . . ?
O2C Co2C O4C 72.39(17) . . ?
O3C Co2C O4C 129.50(19) . . ?
N3C Co2C Co1C 139.5(2) . . ?
O1C Co2C Co1C 44.27(12) . . ?
O6C Co2C Co1C 83.80(12) . . ?
O2C Co2C Co1C 44.67(11) . . ?
O3C Co2C Co1C 111.93(13) . . ?
O4C Co2C Co1C 111.02(13) . . ?
C8A N1A C9A 111.1(4) . . ?
C8A N1A Co1A 111.3(4) . . ?
C9A N1A Co1A 114.2(4) . . ?
C8A N1A H1X 106.6 . . ?
C9A N1A H1X 106.6 . . ?
Co1A N1A H1X 106.6 . . ?
C13A N2A C14A 111.4(4) . . ?
C13A N2A Co1A 114.9(4) . . ?
C14A N2A Co1A 110.5(3) . . ?
C13A N2A H2X 106.5 . . ?
C14A N2A H2X 106.5 . . ?
Co1A N2A H2X 106.5 . . ?
C30A N3A Co2A 156.5(7) . . ?
O8A N4A O9A 120.2(8) . . ?
O8A N4A C26A 121.1(9) . . ?
O9A N4A C26A 118.6(8) . . ?
C8B N1B C9B 111.4(4) . . ?
C8B N1B Co1B 111.1(4) . . ?
C9B N1B Co1B 114.0(4) . . ?
C8B N1B H1Y 106.6 . . ?
C9B N1B H1Y 106.6 . . ?
Co1B N1B H1Y 106.6 . . ?
C13B N2B C14B 111.7(4) . . ?
C13B N2B Co1B 115.4(4) . . ?
C14B N2B Co1B 110.3(3) . . ?
C13B N2B H2Y 106.3 . . ?
C14B N2B H2Y 106.3 . . ?
Co1B N2B H2Y 106.3 . . ?
C30B N3B Co2B 157.0(7) . . ?
O8B N4B O9B 120.7(7) . . ?
O8B N4B C26B 121.7(9) . . ?
O9B N4B C26B 117.4(8) . . ?
C8C N1C C9C 111.1(4) . . ?
C8C N1C Co1C 111.2(4) . . ?
C9C N1C Co1C 114.8(4) . . ?
C8C N1C H1Z 106.4 . . ?
C9C N1C H1Z 106.4 . . ?
Co1C N1C H1Z 106.4 . . ?
C13C N2C C14C 111.6(5) . . ?
C13C N2C Co1C 115.4(4) . . ?
C14C N2C Co1C 110.4(4) . . ?
C13C N2C H2Z 106.3 . . ?
C14C N2C H2Z 106.3 . . ?
Co1C N2C H2Z 106.3 . . ?
C30C N3C Co2C 156.8(7) . . ?
O8C N4C O9C 121.9(8) . . ?
O8C N4C C26C 119.8(9) . . ?
O9C N4C C26C 118.1(9) . . ?
C7A O1A Co2A 116.9(3) . . ?
C7A O1A Co1A 118.1(4) . . ?
Co2A O1A Co1A 93.29(18) . . ?
C20A O2A Co2A 117.0(4) . . ?
C20A O2A Co1A 116.7(3) . . ?
Co2A O2A Co1A 91.88(17) . . ?
C2A O3A C1A 119.7(8) . . ?
C2A O3A Co2A 108.7(4) . . ?
C1A O3A Co2A 127.5(7) . . ?
C19A O4A C21A 118.1(6) . . ?
C19A O4A Co2A 107.9(3) . . ?
C21A O4A Co2A 123.1(6) . . ?
C22A O5A Co1A 128.3(3) . . ?
C22A O6A Co2A 122.1(3) . . ?
Co1A O7A H71 101(2) . . ?
Co1A O7A H72 106(3) . . ?
H71 O7A H72 103(4) . . ?
C7B O1B Co2B 117.0(4) . . ?
C7B O1B Co1B 118.1(4) . . ?
Co2B O1B Co1B 93.32(17) . . ?
C20B O2B Co2B 117.0(4) . . ?
C20B O2B Co1B 116.2(3) . . ?
Co2B O2B Co1B 91.98(17) . . ?
C2B O3B C1B 120.8(8) . . ?
C2B O3B Co2B 108.9(4) . . ?
C1B O3B Co2B 127.2(7) . . ?
C19B O4B C21B 117.2(6) . . ?
C19B O4B Co2B 107.9(4) . . ?
C21B O4B Co2B 123.2(5) . . ?
C22B O5B Co1B 128.3(4) . . ?
C22B O6B Co2B 122.7(4) . . ?
Co1B O7B H73 104(3) . . ?
Co1B O7B H74 106(3) . . ?
H73 O7B H74 110(5) . . ?
C7C O1C Co2C 116.3(4) . . ?
C7C O1C Co1C 117.7(4) . . ?
Co2C O1C Co1C 93.44(17) . . ?
C20C O2C Co2C 117.3(4) . . ?
C20C O2C Co1C 116.5(3) . . ?
Co2C O2C Co1C 92.28(16) . . ?
C2C O3C C1C 121.2(8) . . ?
C2C O3C Co2C 108.8(4) . . ?
C1C O3C Co2C 127.1(7) . . ?
C19C O4C C21C 118.0(6) . . ?
C19C O4C Co2C 107.7(3) . . ?
C21C O4C Co2C 123.4(5) . . ?
C22C O5C Co1C 128.6(4) . . ?
C22C O6C Co2C 123.0(4) . . ?
Co1C O7C H75 107(3) . . ?
Co1C O7C H76 104(3) . . ?
H75 O7C H76 106(4) . . ?
O3A C1A H1A 109.5 . . ?
O3A C1A H1B 109.5 . . ?
H1A C1A H1B 109.5 . . ?
O3A C1A H1C 109.5 . . ?
H1A C1A H1C 109.5 . . ?
H1B C1A H1C 109.5 . . ?
O3A C2A C7A 114.5(7) . . ?
O3A C2A C3A 124.5(7) . . ?
C7A C2A C3A 120.9(8) . . ?
C4A C3A C2A 117.4(8) . . ?
C4A C3A H3A 121.3 . . ?
C2A C3A H3A 121.3 . . ?
C3A C4A C5A 121.2(10) . . ?
C3A C4A H4A 119.4 . . ?
C5A C4A H4A 119.4 . . ?
C6A C5A C4A 120.7(8) . . ?
C6A C5A H5A 119.7 . . ?
C4A C5A H5A 119.7 . . ?
C7A C6A C5A 119.8(6) . . ?
C7A C6A C8A 119.8(6) . . ?
C5A C6A C8A 120.4(7) . . ?
O1A C7A C6A 122.4(6) . . ?
O1A C7A C2A 117.7(6) . . ?
C6A C7A C2A 119.9(7) . . ?
N1A C8A C6A 111.6(5) . . ?
N1A C8A H8A 109.3 . . ?
C6A C8A H8A 109.3 . . ?
N1A C8A H8B 109.3 . . ?
C6A C8A H8B 109.3 . . ?
H8A C8A H8B 108.0 . . ?
N1A C9A C10A 115.0(5) . . ?
N1A C9A H9A 108.5 . . ?
C10A C9A H9A 108.5 . . ?
N1A C9A H9B 108.5 . . ?
C10A C9A H9B 108.5 . . ?
H9A C9A H9B 107.5 . . ?
C13A C10A C9A 112.4(5) . . ?
C13A C10A C12A 111.6(5) . . ?
C9A C10A C12A 111.0(5) . . ?
C13A C10A C11A 106.3(5) . . ?
C9A C10A C11A 106.0(5) . . ?
C12A C10A C11A 109.2(5) . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N2A C13A C10A 115.3(5) . . ?
N2A C13A H13A 108.4 . . ?
C10A C13A H13A 108.4 . . ?
N2A C13A H13B 108.4 . . ?
C10A C13A H13B 108.4 . . ?
H13A C13A H13B 107.5 . . ?
N2A C14A C15A 111.2(5) . . ?
N2A C14A H14A 109.4 . . ?
C15A C14A H14A 109.4 . . ?
N2A C14A H14B 109.4 . . ?
C15A C14A H14B 109.4 . . ?
H14A C14A H14B 108.0 . . ?
C20A C15A C16A 117.8(7) . . ?
C20A C15A C14A 120.7(6) . . ?
C16A C15A C14A 121.6(7) . . ?
C17A C16A C15A 123.3(8) . . ?
C17A C16A H16A 118.4 . . ?
C15A C16A H16A 118.4 . . ?
C16A C17A C18A 119.7(8) . . ?
C16A C17A H17A 120.2 . . ?
C18A C17A H17A 120.2 . . ?
C17A C18A C19A 119.3(8) . . ?
C17A C18A H18A 120.3 . . ?
C19A C18A H18A 120.3 . . ?
O4A C19A C18A 125.7(7) . . ?
O4A C19A C20A 114.0(6) . . ?
C18A C19A C20A 120.3(7) . . ?
O2A C20A C15A 122.2(6) . . ?
O2A C20A C19A 118.2(6) . . ?
C15A C20A C19A 119.6(6) . . ?
O4A C21A H21A 109.5 . . ?
O4A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
O4A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
O6A C22A O5A 126.8(5) . . ?
O6A C22A C23A 116.1(5) . . ?
O5A C22A C23A 117.1(5) . . ?
C28A C23A C24A 118.9(6) . . ?
C28A C23A C22A 120.6(5) . . ?
C24A C23A C22A 120.5(5) . . ?
C25A C24A C23A 119.6(7) . . ?
C25A C24A H24A 120.2 . . ?
C23A C24A H24A 120.2 . . ?
C26A C25A C24A 119.2(6) . . ?
C26A C25A H25A 120.4 . . ?
C24A C25A H25A 120.4 . . ?
C25A C26A C27A 124.2(6) . . ?
C25A C26A N4A 115.9(7) . . ?
C27A C26A N4A 119.9(7) . . ?
C26A C27A C28A 114.5(6) . . ?
C26A C27A C29A 126.4(6) . . ?
C28A C27A C29A 119.1(6) . . ?
C23A C28A C27A 123.6(6) . . ?
C23A C28A H28 118.2 . . ?
C27A C28A H28 118.2 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
N3A C30A S1A 179.0(7) . . ?
O3B C1B H1D 109.5 . . ?
O3B C1B H1E 109.5 . . ?
H1D C1B H1E 109.5 . . ?
O3B C1B H1F 109.5 . . ?
H1D C1B H1F 109.5 . . ?
H1E C1B H1F 109.5 . . ?
O3B C2B C3B 125.4(7) . . ?
O3B C2B C7B 113.4(7) . . ?
C3B C2B C7B 121.2(8) . . ?
C4B C3B C2B 118.5(8) . . ?
C4B C3B H3B 120.7 . . ?
C2B C3B H3B 120.7 . . ?
C5B C4B C3B 122.0(9) . . ?
C5B C4B H4B 119.0 . . ?
C3B C4B H4B 119.0 . . ?
C4B C5B C6B 120.3(9) . . ?
C4B C5B H5B 119.9 . . ?
C6B C5B H5B 119.9 . . ?
C7B C6B C5B 118.8(7) . . ?
C7B C6B C8B 120.5(7) . . ?
C5B C6B C8B 120.7(7) . . ?
O1B C7B C6B 122.3(6) . . ?
O1B C7B C2B 118.5(6) . . ?
C6B C7B C2B 119.2(7) . . ?
N1B C8B C6B 112.1(5) . . ?
N1B C8B H8C 109.2 . . ?
C6B C8B H8C 109.2 . . ?
N1B C8B H8D 109.2 . . ?
C6B C8B H8D 109.2 . . ?
H8C C8B H8D 107.9 . . ?
N1B C9B C10B 115.2(5) . . ?
N1B C9B H9C 108.5 . . ?
C10B C9B H9C 108.5 . . ?
N1B C9B H9D 108.5 . . ?
C10B C9B H9D 108.5 . . ?
H9C C9B H9D 107.5 . . ?
C13B C10B C9B 112.6(5) . . ?
C13B C10B C11B 111.6(5) . . ?
C9B C10B C11B 111.0(5) . . ?
C13B C10B C12B 106.9(5) . . ?
C9B C10B C12B 106.3(5) . . ?
C11B C10B C12B 108.1(5) . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N2B C13B C10B 115.4(5) . . ?
N2B C13B H13C 108.4 . . ?
C10B C13B H13C 108.4 . . ?
N2B C13B H13D 108.4 . . ?
C10B C13B H13D 108.4 . . ?
H13C C13B H13D 107.5 . . ?
N2B C14B C15B 111.9(5) . . ?
N2B C14B H14C 109.2 . . ?
C15B C14B H14C 109.2 . . ?
N2B C14B H14D 109.2 . . ?
C15B C14B H14D 109.2 . . ?
H14C C14B H14D 107.9 . . ?
C16B C15B C20B 117.2(7) . . ?
C16B C15B C14B 123.2(6) . . ?
C20B C15B C14B 119.7(6) . . ?
C17B C16B C15B 123.9(8) . . ?
C17B C16B H16B 118.0 . . ?
C15B C16B H16B 118.0 . . ?
C16B C17B C18B 120.0(8) . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C17B C18B C19B 118.9(8) . . ?
C17B C18B H18B 120.5 . . ?
C19B C18B H18B 120.5 . . ?
C18B C19B O4B 125.7(7) . . ?
C18B C19B C20B 120.9(7) . . ?
O4B C19B C20B 113.4(6) . . ?
O2B C20B C15B 122.6(6) . . ?
O2B C20B C19B 118.3(6) . . ?
C15B C20B C19B 119.0(6) . . ?
O4B C21B H21D 109.5 . . ?
O4B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
O4B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
O6B C22B O5B 126.2(5) . . ?
O6B C22B C23B 117.1(5) . . ?
O5B C22B C23B 116.7(5) . . ?
C28B C23B C24B 118.6(5) . . ?
C28B C23B C22B 121.5(5) . . ?
C24B C23B C22B 119.9(5) . . ?
C25B C24B C23B 120.1(6) . . ?
C25B C24B H24B 119.9 . . ?
C23B C24B H24B 119.9 . . ?
C26B C25B C24B 118.5(6) . . ?
C26B C25B H25B 120.7 . . ?
C24B C25B H25B 120.7 . . ?
C25B C26B C27B 124.0(6) . . ?
C25B C26B N4B 116.3(7) . . ?
C27B C26B N4B 119.7(7) . . ?
C28B C27B C26B 114.3(6) . . ?
C28B C27B C29B 119.6(7) . . ?
C26B C27B C29B 126.1(6) . . ?
C23B C28B C27B 124.4(6) . . ?
C23B C28B H28B 117.8 . . ?
C27B C28B H28B 117.8 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
N3B C30B S1B 178.3(7) . . ?
N3C C30C S1C 178.5(7) . . ?
O3C C1C H1G 109.5 . . ?
O3C C1C H1H 109.5 . . ?
H1G C1C H1H 109.5 . . ?
O3C C1C H1I 109.5 . . ?
H1G C1C H1I 109.5 . . ?
H1H C1C H1I 109.5 . . ?
O3C C2C C3C 126.1(7) . . ?
O3C C2C C7C 113.4(7) . . ?
C3C C2C C7C 120.6(8) . . ?
C4C C3C C2C 119.4(8) . . ?
C4C C3C H3C 120.3 . . ?
C2C C3C H3C 120.3 . . ?
C5C C4C C3C 122.0(9) . . ?
C5C C4C H4C 119.0 . . ?
C3C C4C H4C 119.0 . . ?
C4C C5C C6C 120.2(9) . . ?
C4C C5C H5C 119.9 . . ?
C6C C5C H5C 119.9 . . ?
C7C C6C C5C 118.5(7) . . ?
C7C C6C C8C 120.4(6) . . ?
C5C C6C C8C 121.2(7) . . ?
O1C C7C C6C 121.8(6) . . ?
O1C C7C C2C 118.8(6) . . ?
C6C C7C C2C 119.4(7) . . ?
N1C C8C C6C 111.8(5) . . ?
N1C C8C H8E 109.2 . . ?
C6C C8C H8E 109.2 . . ?
N1C C8C H8F 109.2 . . ?
C6C C8C H8F 109.2 . . ?
H8E C8C H8F 107.9 . . ?
N1C C9C C10C 115.3(4) . . ?
N1C C9C H9E 108.5 . . ?
C10C C9C H9E 108.5 . . ?
N1C C9C H9F 108.5 . . ?
C10C C9C H9F 108.5 . . ?
H9E C9C H9F 107.5 . . ?
C13C C10C C9C 112.8(5) . . ?
C13C C10C C11C 107.3(5) . . ?
C9C C10C C11C 106.4(5) . . ?
C13C C10C C12C 111.4(5) . . ?
C9C C10C C12C 110.3(5) . . ?
C11C C10C C12C 108.2(6) . . ?
C10C C11C H11G 109.5 . . ?
C10C C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
C10C C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
C10C C12C H12G 109.5 . . ?
C10C C12C H12H 109.5 . . ?
H12G C12C H12H 109.5 . . ?
C10C C12C H12I 109.5 . . ?
H12G C12C H12I 109.5 . . ?
H12H C12C H12I 109.5 . . ?
N2C C13C C10C 115.8(5) . . ?
N2C C13C H13E 108.3 . . ?
C10C C13C H13E 108.3 . . ?
N2C C13C H13F 108.3 . . ?
C10C C13C H13F 108.3 . . ?
H13E C13C H13F 107.4 . . ?
N2C C14C C15C 111.6(5) . . ?
N2C C14C H14E 109.3 . . ?
C15C C14C H14E 109.3 . . ?
N2C C14C H14F 109.3 . . ?
C15C C14C H14F 109.3 . . ?
H14E C14C H14F 108.0 . . ?
C20C C15C C16C 118.0(7) . . ?
C20C C15C C14C 120.3(6) . . ?
C16C C15C C14C 121.6(7) . . ?
C17C C16C C15C 122.4(8) . . ?
C17C C16C H16C 118.8 . . ?
C15C C16C H16C 118.8 . . ?
C16C C17C C18C 121.0(8) . . ?
C16C C17C H17C 119.5 . . ?
C18C C17C H17C 119.5 . . ?
C19C C18C C17C 117.9(8) . . ?
C19C C18C H18C 121.0 . . ?
C17C C18C H18C 121.0 . . ?
C18C C19C O4C 124.9(7) . . ?
C18C C19C C20C 121.0(7) . . ?
O4C C19C C20C 114.0(6) . . ?
O2C C20C C15C 122.5(6) . . ?
O2C C20C C19C 118.0(6) . . ?
C15C C20C C19C 119.5(6) . . ?
O4C C21C H21G 109.5 . . ?
O4C C21C H21H 109.5 . . ?
H21G C21C H21H 109.5 . . ?
O4C C21C H21I 109.5 . . ?
H21G C21C H21I 109.5 . . ?
H21H C21C H21I 109.5 . . ?
O6C C22C O5C 126.0(5) . . ?
O6C C22C C23C 117.5(5) . . ?
O5C C22C C23C 116.5(5) . . ?
C28C C23C C24C 119.0(6) . . ?
C28C C23C C22C 121.5(5) . . ?
C24C C23C C22C 119.5(6) . . ?
C25C C24C C23C 119.0(7) . . ?
C25C C24C H24C 120.5 . . ?
C23C C24C H24C 120.5 . . ?
C26C C25C C24C 119.7(6) . . ?
C26C C25C H25C 120.2 . . ?
C24C C25C H25C 120.2 . . ?
C25C C26C C27C 124.2(6) . . ?
C25C C26C N4C 115.6(7) . . ?
C27C C26C N4C 120.2(8) . . ?
C26C C27C C28C 114.6(7) . . ?
C26C C27C C29C 126.3(7) . . ?
C28C C27C C29C 119.1(7) . . ?
C23C C28C C27C 123.4(6) . . ?
C23C C28C H28C 118.3 . . ?
C27C C28C H28C 118.3 . . ?
C27C C29C H29G 109.5 . . ?
C27C C29C H29H 109.5 . . ?
H29G C29C H29H 109.5 . . ?
C27C C29C H29I 109.5 . . ?
H29G C29C H29I 109.5 . . ?
H29H C29C H29I 109.5 . . ?
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
Co1A O1A 2.087(4) . ?
Co1A O2A 2.103(4) . ?
Co1A N1A 2.106(5) . ?
Co1A N2A 2.113(5) . ?
Co1A O5A 2.124(4) . ?
Co1A O7A 2.141(4) . ?
Co1A Co2A 2.9838(10) . ?
Co2A N3A 1.997(6) . ?
Co2A O1A 2.015(4) . ?
Co2A O6A 2.031(4) . ?
Co2A O2A 2.048(4) . ?
Co2A O3A 2.314(6) . ?
Co2A O4A 2.350(5) . ?
Co1B O1B 2.086(4) . ?
Co1B N2B 2.106(4) . ?
Co1B O2B 2.108(4) . ?
Co1B N1B 2.119(5) . ?
Co1B O5B 2.123(3) . ?
Co1B O7B 2.146(4) . ?
Co1B Co2B 2.9848(10) . ?
Co2B N3B 1.995(6) . ?
Co2B O1B 2.018(4) . ?
Co2B O6B 2.025(4) . ?
Co2B O2B 2.042(4) . ?
Co2B O3B 2.319(6) . ?
Co2B O4B 2.348(5) . ?
Co1C O1C 2.088(4) . ?
Co1C O2C 2.101(4) . ?
Co1C N1C 2.105(5) . ?
Co1C N2C 2.109(5) . ?
Co1C O5C 2.122(4) . ?
Co1C O7C 2.135(4) . ?
Co1C Co2C 2.9865(10) . ?
Co2C N3C 1.998(6) . ?
Co2C O1C 2.013(4) . ?
Co2C O6C 2.027(4) . ?
Co2C O2C 2.040(4) . ?
Co2C O3C 2.321(6) . ?
Co2C O4C 2.347(5) . ?
S1A C30A 1.601(6) . ?
S1B C30B 1.605(7) . ?
S1C C30C 1.602(7) . ?
N1A C8A 1.483(8) . ?
N1A C9A 1.504(7) . ?
N1A H1X 0.9800 . ?
N2A C13A 1.476(7) . ?
N2A C14A 1.492(7) . ?
N2A H2X 0.9800 . ?
N3A C30A 1.142(8) . ?
N4A O8A 1.171(11) . ?
N4A O9A 1.207(10) . ?
N4A C26A 1.473(9) . ?
N1B C8B 1.472(8) . ?
N1B C9B 1.493(7) . ?
N1B H1Y 0.9800 . ?
N2B C13B 1.474(7) . ?
N2B C14B 1.492(8) . ?
N2B H2Y 0.9800 . ?
N3B C30B 1.147(9) . ?
N4B O8B 1.165(11) . ?
N4B O9B 1.215(10) . ?
N4B C26B 1.487(8) . ?
N1C C8C 1.487(8) . ?
N1C C9C 1.492(7) . ?
N1C H1Z 0.9800 . ?
N2C C13C 1.475(7) . ?
N2C C14C 1.485(7) . ?
N2C H2Z 0.9800 . ?
N3C C30C 1.149(9) . ?
N4C O8C 1.183(12) . ?
N4C O9C 1.198(11) . ?
N4C C26C 1.504(9) . ?
O1A C7A 1.355(8) . ?
O2A C20A 1.360(8) . ?
O3A C2A 1.365(9) . ?
O3A C1A 1.423(9) . ?
O4A C19A 1.391(9) . ?
O4A C21A 1.418(9) . ?
O5A C22A 1.257(6) . ?
O6A C22A 1.252(7) . ?
O7A H71 0.88(3) . ?
O7A H72 0.85(3) . ?
O1B C7B 1.341(8) . ?
O2B C20B 1.356(7) . ?
O3B C2B 1.365(11) . ?
O3B C1B 1.384(10) . ?
O4B C19B 1.392(8) . ?
O4B C21B 1.432(9) . ?
O5B C22B 1.263(6) . ?
O6B C22B 1.255(7) . ?
O7B H73 0.85(3) . ?
O7B H74 0.84(3) . ?
O1C C7C 1.354(8) . ?
O2C C20C 1.356(7) . ?
O3C C2C 1.367(10) . ?
O3C C1C 1.372(10) . ?
O4C C19C 1.395(9) . ?
O4C C21C 1.410(9) . ?
O5C C22C 1.270(6) . ?
O6C C22C 1.251(8) . ?
O7C H75 0.85(3) . ?
O7C H76 0.86(3) . ?
C1A H1A 0.9600 . ?
C1A H1B 0.9600 . ?
C1A H1C 0.9600 . ?
C2A C7A 1.404(9) . ?
C2A C3A 1.430(13) . ?
C3A C4A 1.379(14) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.404(13) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.385(11) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.378(9) . ?
C6A C8A 1.513(9) . ?
C8A H8A 0.9700 . ?
C8A H8B 0.9700 . ?
C9A C10A 1.526(9) . ?
C9A H9A 0.9700 . ?
C9A H9B 0.9700 . ?
C10A C13A 1.522(9) . ?
C10A C12A 1.533(8) . ?
C10A C11A 1.544(8) . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C14A C15A 1.505(10) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C15A C20A 1.380(9) . ?
C15A C16A 1.395(11) . ?
C16A C17A 1.337(13) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.376(12) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.393(10) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.399(9) . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C22A C23A 1.513(8) . ?
C23A C28A 1.372(8) . ?
C23A C24A 1.391(8) . ?
C24A C25A 1.386(10) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.360(11) . ?
C25A H25A 0.9300 . ?
C26A C27A 1.390(10) . ?
C27A C28A 1.401(9) . ?
C27A C29A 1.502(11) . ?
C28A H28 0.9300 . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C1B H1D 0.9600 . ?
C1B H1E 0.9600 . ?
C1B H1F 0.9600 . ?
C2B C3B 1.392(13) . ?
C2B C7B 1.424(9) . ?
C3B C4B 1.377(15) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.371(13) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.425(12) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.388(10) . ?
C6B C8B 1.498(9) . ?
C8B H8C 0.9700 . ?
C8B H8D 0.9700 . ?
C9B C10B 1.526(9) . ?
C9B H9C 0.9700 . ?
C9B H9D 0.9700 . ?
C10B C13B 1.522(9) . ?
C10B C11B 1.534(8) . ?
C10B C12B 1.541(8) . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B C15B 1.500(10) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15B C16B 1.393(10) . ?
C15B C20B 1.394(9) . ?
C16B C17B 1.325(13) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.379(12) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.384(10) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.403(9) . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
C22B C23B 1.508(8) . ?
C23B C28B 1.363(8) . ?
C23B C24B 1.394(8) . ?
C24B C25B 1.384(9) . ?
C24B H24B 0.9300 . ?
C25B C26B 1.365(10) . ?
C25B H25B 0.9300 . ?
C26B C27B 1.405(10) . ?
C27B C28B 1.382(8) . ?
C27B C29B 1.509(11) . ?
C28B H28B 0.9300 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
C1C H1G 0.9600 . ?
C1C H1H 0.9600 . ?
C1C H1I 0.9600 . ?
C2C C3C 1.372(12) . ?
C2C C7C 1.420(9) . ?
C3C C4C 1.366(14) . ?
C3C H3C 0.9300 . ?
C4C C5C 1.364(13) . ?
C4C H4C 0.9300 . ?
C5C C6C 1.415(11) . ?
C5C H5C 0.9300 . ?
C6C C7C 1.390(10) . ?
C6C C8C 1.501(9) . ?
C8C H8E 0.9700 . ?
C8C H8F 0.9700 . ?
C9C C10C 1.535(9) . ?
C9C H9E 0.9700 . ?
C9C H9F 0.9700 . ?
C10C C13C 1.514(8) . ?
C10C C11C 1.536(9) . ?
C10C C12C 1.536(9) . ?
C11C H11G 0.9600 . ?
C11C H11H 0.9600 . ?
C11C H11I 0.9600 . ?
C12C H12G 0.9600 . ?
C12C H12H 0.9600 . ?
C12C H12I 0.9600 . ?
C13C H13E 0.9700 . ?
C13C H13F 0.9700 . ?
C14C C15C 1.508(10) . ?
C14C H14E 0.9700 . ?
C14C H14F 0.9700 . ?
C15C C20C 1.383(9) . ?
C15C C16C 1.401(10) . ?
C16C C17C 1.324(13) . ?
C16C H16C 0.9300 . ?
C17C C18C 1.393(13) . ?
C17C H17C 0.9300 . ?
C18C C19C 1.387(10) . ?
C18C H18C 0.9300 . ?
C19C C20C 1.397(9) . ?
C21C H21G 0.9600 . ?
C21C H21H 0.9600 . ?
C21C H21I 0.9600 . ?
C22C C23C 1.497(8) . ?
C23C C28C 1.374(9) . ?
C23C C24C 1.402(8) . ?
C24C C25C 1.377(10) . ?
C24C H24C 0.9300 . ?
C25C C26C 1.364(11) . ?
C25C H25C 0.9300 . ?
C26C C27C 1.383(10) . ?
C27C C28C 1.399(9) . ?
C27C C29C 1.511(12) . ?
C28C H28C 0.9300 . ?
C29C H29G 0.9600 . ?
C29C H29H 0.9600 . ?
C29C H29I 0.9600 . ?
O1W O1W 1.10(3) 2_655 ?
O2W O3W 1.24(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1A H1X O9B 0.98 2.29 3.221(9) 157.5 . yes
N2A H2X S1A 0.98 2.86 3.587(5) 132.0 3 yes
N1B H1Y O9A 0.98 2.30 3.229(10) 157.5 . yes
N2B H2Y S1B 0.98 2.86 3.590(5) 132.1 3 yes
N1C H1Z O9C 0.98 2.30 3.226(9) 157.1 2_656 yes
N2C H2Z S1C 0.98 2.86 3.589(5) 131.9 1_545 yes
C21A H21B O9B 0.96 2.48 3.193(11) 130.6 3_455 yes
C21B H21E O9A 0.96 2.46 3.183(11) 131.5 1_545 yes
C21C H21H O9C 0.96 2.48 3.181(10) 130.1 4_656 yes
O7A H72 O7A 0.85(3) 2.659(19) 3.185(9) 121(3) 2_655 yes
O7A H72 O1W 0.85(3) 2.08(4) 2.85(2) 150(3) . yes
O7A H72 O1W 0.85(3) 2.33(4) 3.17(2) 167(4) 2_655 yes
O7B H73 O2W 0.85(3) 2.38(9) 2.83(2) 114(8) . yes
O7B H74 O2C 0.84(3) 2.58(9) 3.015(8) 113(8) . yes
O7B H74 O7C 0.84(3) 2.35(3) 3.181(7) 170(4) . yes
O7C H75 N3B 0.85(3) 2.55(3) 3.112(9) 125(3) . yes
O7C H76 O3W 0.86(3) 2.26(8) 2.82(2) 122(8) . yes
N1A H1X O9B 0.98 2.29 3.221(9) 157.5 . yes
N2A H2X S1A 0.98 2.86 3.587(5) 132.0 3 yes
N1B H1Y O9A 0.98 2.30 3.229(10) 157.5 . yes
N2B H2Y S1B 0.98 2.86 3.590(5) 132.1 3 yes
N1C H1Z O9C 0.98 2.30 3.226(9) 157.1 2_656 yes
N2C H2Z S1C 0.98 2.86 3.589(5) 131.9 1_545 yes
C21A H21B O9B 0.96 2.48 3.193(11) 130.6 3_455 yes
C21B H21E O9A 0.96 2.46 3.183(11) 131.5 1_545 yes
C21C H21H O9C 0.96 2.48 3.181(10) 130.1 4_656 yes
O7A H72 O7A 0.85(3) 2.659(19) 3.185(9) 121(3) 2_655 yes
O7A H72 O1W 0.85(3) 2.08(4) 2.85(2) 150(3) . yes
O7A H72 O1W 0.85(3) 2.33(4) 3.17(2) 167(4) 2_655 yes
O7B H73 O2W 0.85(3) 2.38(9) 2.83(2) 114(8) . yes
O7B H74 O2C 0.84(3) 2.58(9) 3.015(8) 113(8) . yes
O7B H74 O7C 0.84(3) 2.35(3) 3.181(7) 170(4) . yes
O7C H75 N3B 0.85(3) 2.55(3) 3.112(9) 125(3) . yes
O7C H76 O3W 0.86(3) 2.26(8) 2.82(2) 122(8) . yes
N1A H1X O9B 0.98 2.29 3.221(9) 157.5 . yes
N2A H2X S1A 0.98 2.86 3.587(5) 132.0 3 yes
N1B H1Y O9A 0.98 2.30 3.229(10) 157.5 . yes
N2B H2Y S1B 0.98 2.86 3.590(5) 132.1 3 yes
N1C H1Z O9C 0.98 2.30 3.226(9) 157.1 2_656 yes
N2C H2Z S1C 0.98 2.86 3.589(5) 131.9 1_545 yes
C21A H21B O9B 0.96 2.48 3.193(11) 130.6 3_455 yes
C21B H21E O9A 0.96 2.46 3.183(11) 131.5 1_545 yes
C21C H21H O9C 0.96 2.48 3.181(10) 130.1 4_656 yes
O7A H72 O7A 0.85(3) 2.659(19) 3.185(9) 121(3) 2_655 yes
O7A H72 O1W 0.85(3) 2.08(4) 2.85(2) 150(3) . yes
O7A H72 O1W 0.85(3) 2.33(4) 3.17(2) 167(4) 2_655 yes
O7B H73 O2W 0.85(3) 2.38(9) 2.83(2) 114(8) . yes
O7B H74 O2C 0.84(3) 2.58(9) 3.015(8) 113(8) . yes
O7B H74 O7C 0.84(3) 2.35(3) 3.181(7) 170(4) . yes
O7C H75 N3B 0.85(3) 2.55(3) 3.112(9) 125(3) . yes
O7C H76 O3W 0.86(3) 2.26(8) 2.82(2) 122(8) . yes
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
C1A O3A C2A C7A -177.6(10) . . . . ?
Co2A O3A C2A C7A -18.9(8) . . . . ?
C1A O3A C2A C3A -1.3(15) . . . . ?
Co2A O3A C2A C3A 157.4(7) . . . . ?
O3A C2A C3A C4A 179.7(10) . . . . ?
C7A C2A C3A C4A -4.2(15) . . . . ?
C2A C3A C4A C5A 1.0(19) . . . . ?
C3A C4A C5A C6A 3.0(19) . . . . ?
C4A C5A C6A C7A -3.7(15) . . . . ?
C4A C5A C6A C8A 177.9(10) . . . . ?
Co2A O1A C7A C6A -156.2(5) . . . . ?
Co1A O1A C7A C6A -46.1(7) . . . . ?
Co2A O1A C7A C2A 24.6(7) . . . . ?
Co1A O1A C7A C2A 134.7(5) . . . . ?
C5A C6A C7A O1A -178.7(7) . . . . ?
C8A C6A C7A O1A -0.3(10) . . . . ?
C5A C6A C7A C2A 0.5(11) . . . . ?
C8A C6A C7A C2A 178.9(6) . . . . ?
O3A C2A C7A O1A -0.7(9) . . . . ?
C3A C2A C7A O1A -177.2(7) . . . . ?
O3A C2A C7A C6A 180.0(6) . . . . ?
C3A C2A C7A C6A 3.5(11) . . . . ?
C9A N1A C8A C6A 168.2(6) . . . . ?
Co1A N1A C8A C6A -63.4(7) . . . . ?
C7A C6A C8A N1A 62.8(9) . . . . ?
C5A C6A C8A N1A -118.8(8) . . . . ?
C8A N1A C9A C10A -177.3(5) . . . . ?
Co1A N1A C9A C10A 55.8(6) . . . . ?
N1A C9A C10A C13A -71.7(7) . . . . ?
N1A C9A C10A C12A 54.0(7) . . . . ?
N1A C9A C10A C11A 172.5(6) . . . . ?
C14A N2A C13A C10A 177.7(5) . . . . ?
Co1A N2A C13A C10A -55.7(6) . . . . ?
C9A C10A C13A N2A 71.7(7) . . . . ?
C12A C10A C13A N2A -53.7(7) . . . . ?
C11A C10A C13A N2A -172.7(5) . . . . ?
C13A N2A C14A C15A -168.0(5) . . . . ?
Co1A N2A C14A C15A 62.9(6) . . . . ?
N2A C14A C15A C20A -64.9(8) . . . . ?
N2A C14A C15A C16A 115.1(7) . . . . ?
C20A C15A C16A C17A 0.7(12) . . . . ?
C14A C15A C16A C17A -179.3(8) . . . . ?
C15A C16A C17A C18A 0.5(15) . . . . ?
C16A C17A C18A C19A -2.4(14) . . . . ?
C21A O4A C19A C18A -10.0(11) . . . . ?
Co2A O4A C19A C18A -155.4(6) . . . . ?
C21A O4A C19A C20A 168.4(7) . . . . ?
Co2A O4A C19A C20A 23.0(6) . . . . ?
C17A C18A C19A O4A -178.7(7) . . . . ?
C17A C18A C19A C20A 3.0(12) . . . . ?
Co2A O2A C20A C15A 153.1(4) . . . . ?
Co1A O2A C20A C15A 45.8(7) . . . . ?
Co2A O2A C20A C19A -24.9(6) . . . . ?
Co1A O2A C20A C19A -132.2(5) . . . . ?
C16A C15A C20A O2A -178.1(6) . . . . ?
C14A C15A C20A O2A 1.9(9) . . . . ?
C16A C15A C20A C19A -0.1(9) . . . . ?
C14A C15A C20A C19A 179.9(6) . . . . ?
O4A C19A C20A O2A -2.2(8) . . . . ?
C18A C19A C20A O2A 176.3(6) . . . . ?
O4A C19A C20A C15A 179.8(5) . . . . ?
C18A C19A C20A C15A -1.7(10) . . . . ?
Co2A O6A C22A O5A -22.3(8) . . . . ?
Co2A O6A C22A C23A 156.3(4) . . . . ?
Co1A O5A C22A O6A 22.7(9) . . . . ?
Co1A O5A C22A C23A -155.9(4) . . . . ?
O6A C22A C23A C28A -171.7(5) . . . . ?
O5A C22A C23A C28A 7.0(8) . . . . ?
O6A C22A C23A C24A 6.4(8) . . . . ?
O5A C22A C23A C24A -174.9(6) . . . . ?
C28A C23A C24A C25A -1.6(10) . . . . ?
C22A C23A C24A C25A -179.8(6) . . . . ?
C23A C24A C25A C26A 2.5(11) . . . . ?
C24A C25A C26A C27A -1.8(11) . . . . ?
C24A C25A C26A N4A 178.3(7) . . . . ?
O8A N4A C26A C25A -179.6(10) . . . . ?
O9A N4A C26A C25A 4.5(12) . . . . ?
O8A N4A C26A C27A 0.6(13) . . . . ?
O9A N4A C26A C27A -175.3(8) . . . . ?
C25A C26A C27A C28A 0.2(10) . . . . ?
N4A C26A C27A C28A -180.0(6) . . . . ?
C25A C26A C27A C29A 179.8(8) . . . . ?
N4A C26A C27A C29A -0.4(11) . . . . ?
C24A C23A C28A C27A -0.1(9) . . . . ?
C22A C23A C28A C27A 178.1(6) . . . . ?
C26A C27A C28A C23A 0.8(9) . . . . ?
C29A C27A C28A C23A -178.8(7) . . . . ?
C1B O3B C2B C3B -1.7(15) . . . . ?
Co2B O3B C2B C3B 159.9(8) . . . . ?
C1B O3B C2B C7B 178.5(10) . . . . ?
Co2B O3B C2B C7B -19.9(8) . . . . ?
O3B C2B C3B C4B 179.1(10) . . . . ?
C7B C2B C3B C4B -1.0(15) . . . . ?
C2B C3B C4B C5B 1.6(19) . . . . ?
C3B C4B C5B C6B -1.6(19) . . . . ?
C4B C5B C6B C7B 1.1(14) . . . . ?
C4B C5B C6B C8B 179.9(9) . . . . ?
Co2B O1B C7B C6B -156.3(5) . . . . ?
Co1B O1B C7B C6B -46.1(8) . . . . ?
Co2B O1B C7B C2B 23.4(7) . . . . ?
Co1B O1B C7B C2B 133.6(5) . . . . ?
C5B C6B C7B O1B 179.1(7) . . . . ?
C8B C6B C7B O1B 0.3(10) . . . . ?
C5B C6B C7B C2B -0.6(11) . . . . ?
C8B C6B C7B C2B -179.4(6) . . . . ?
O3B C2B C7B O1B 0.7(9) . . . . ?
C3B C2B C7B O1B -179.1(7) . . . . ?
O3B C2B C7B C6B -179.6(7) . . . . ?
C3B C2B C7B C6B 0.6(11) . . . . ?
C9B N1B C8B C6B 169.0(6) . . . . ?
Co1B N1B C8B C6B -62.6(7) . . . . ?
C7B C6B C8B N1B 62.1(9) . . . . ?
C5B C6B C8B N1B -116.7(8) . . . . ?
C8B N1B C9B C10B -177.4(6) . . . . ?
Co1B N1B C9B C10B 55.8(6) . . . . ?
N1B C9B C10B C13B -71.9(7) . . . . ?
N1B C9B C10B C11B 54.1(7) . . . . ?
N1B C9B C10B C12B 171.4(6) . . . . ?
C14B N2B C13B C10B 177.9(5) . . . . ?
Co1B N2B C13B C10B -55.0(6) . . . . ?
C9B C10B C13B N2B 71.1(7) . . . . ?
C11B C10B C13B N2B -54.6(7) . . . . ?
C12B C10B C13B N2B -172.6(5) . . . . ?
C13B N2B C14B C15B -166.9(5) . . . . ?
Co1B N2B C14B C15B 63.4(6) . . . . ?
N2B C14B C15B C16B 113.6(7) . . . . ?
N2B C14B C15B C20B -64.9(7) . . . . ?
C20B C15B C16B C17B -1.0(12) . . . . ?
C14B C15B C16B C17B -179.5(8) . . . . ?
C15B C16B C17B C18B 1.9(15) . . . . ?
C16B C17B C18B C19B -2.7(14) . . . . ?
C17B C18B C19B O4B -178.2(8) . . . . ?
C17B C18B C19B C20B 2.8(12) . . . . ?
C21B O4B C19B C18B -10.9(11) . . . . ?
Co2B O4B C19B C18B -155.3(6) . . . . ?
C21B O4B C19B C20B 168.2(7) . . . . ?
Co2B O4B C19B C20B 23.8(6) . . . . ?
Co2B O2B C20B C15B 153.3(5) . . . . ?
Co1B O2B C20B C15B 46.1(7) . . . . ?
Co2B O2B C20B C19B -25.2(6) . . . . ?
Co1B O2B C20B C19B -132.3(4) . . . . ?
C16B C15B C20B O2B -177.4(6) . . . . ?
C14B C15B C20B O2B 1.2(9) . . . . ?
C16B C15B C20B C19B 1.1(9) . . . . ?
C14B C15B C20B C19B 179.6(5) . . . . ?
C18B C19B C20B O2B 176.5(6) . . . . ?
O4B C19B C20B O2B -2.6(8) . . . . ?
C18B C19B C20B C15B -2.0(9) . . . . ?
O4B C19B C20B C15B 178.9(5) . . . . ?
Co2B O6B C22B O5B -22.2(8) . . . . ?
Co2B O6B C22B C23B 156.2(4) . . . . ?
Co1B O5B C22B O6B 22.6(8) . . . . ?
Co1B O5B C22B C23B -155.8(4) . . . . ?
O6B C22B C23B C28B -171.1(5) . . . . ?
O5B C22B C23B C28B 7.5(8) . . . . ?
O6B C22B C23B C24B 6.2(8) . . . . ?
O5B C22B C23B C24B -175.3(5) . . . . ?
C28B C23B C24B C25B -2.3(9) . . . . ?
C22B C23B C24B C25B -179.6(6) . . . . ?
C23B C24B C25B C26B 2.4(11) . . . . ?
C24B C25B C26B C27B -0.6(11) . . . . ?
C24B C25B C26B N4B 178.0(7) . . . . ?
O8B N4B C26B C25B -178.6(10) . . . . ?
O9B N4B C26B C25B 5.9(11) . . . . ?
O8B N4B C26B C27B 0.1(13) . . . . ?
O9B N4B C26B C27B -175.4(7) . . . . ?
C25B C26B C27B C28B -1.2(10) . . . . ?
N4B C26B C27B C28B -179.8(6) . . . . ?
C25B C26B C27B C29B 178.7(8) . . . . ?
N4B C26B C27B C29B 0.1(11) . . . . ?
C24B C23B C28B C27B 0.4(9) . . . . ?
C22B C23B C28B C27B 177.7(6) . . . . ?
C26B C27B C28B C23B 1.3(9) . . . . ?
C29B C27B C28B C23B -178.6(7) . . . . ?
C1C O3C C2C C3C -0.5(15) . . . . ?
Co2C O3C C2C C3C 161.4(8) . . . . ?
C1C O3C C2C C7C 178.7(10) . . . . ?
Co2C O3C C2C C7C -19.4(8) . . . . ?
O3C C2C C3C C4C 178.3(10) . . . . ?
C7C C2C C3C C4C -0.8(15) . . . . ?
C2C C3C C4C C5C 2.2(19) . . . . ?
C3C C4C C5C C6C -2.6(19) . . . . ?
C4C C5C C6C C7C 1.4(14) . . . . ?
C4C C5C C6C C8C -178.3(9) . . . . ?
Co2C O1C C7C C6C -156.5(5) . . . . ?
Co1C O1C C7C C6C -46.8(7) . . . . ?
Co2C O1C C7C C2C 24.3(7) . . . . ?
Co1C O1C C7C C2C 133.9(5) . . . . ?
C5C C6C C7C O1C -179.3(7) . . . . ?
C8C C6C C7C O1C 0.4(10) . . . . ?
C5C C6C C7C C2C -0.1(11) . . . . ?
C8C C6C C7C C2C 179.6(6) . . . . ?
O3C C2C C7C O1C -0.2(9) . . . . ?
C3C C2C C7C O1C 179.0(8) . . . . ?
O3C C2C C7C C6C -179.5(6) . . . . ?
C3C C2C C7C C6C -0.3(12) . . . . ?
C9C N1C C8C C6C 167.9(6) . . . . ?
Co1C N1C C8C C6C -63.0(7) . . . . ?
C7C C6C C8C N1C 62.3(9) . . . . ?
C5C C6C C8C N1C -118.0(8) . . . . ?
C8C N1C C9C C10C -177.7(5) . . . . ?
Co1C N1C C9C C10C 55.1(6) . . . . ?
N1C C9C C10C C13C -70.5(7) . . . . ?
N1C C9C C10C C11C 172.1(6) . . . . ?
N1C C9C C10C C12C 54.9(7) . . . . ?
C14C N2C C13C C10C 178.2(5) . . . . ?
Co1C N2C C13C C10C -54.8(6) . . . . ?
C9C C10C C13C N2C 70.2(7) . . . . ?
C11C C10C C13C N2C -172.9(5) . . . . ?
C12C C10C C13C N2C -54.5(7) . . . . ?
C13C N2C C14C C15C -167.3(5) . . . . ?
Co1C N2C C14C C15C 63.0(6) . . . . ?
N2C C14C C15C C20C -64.5(8) . . . . ?
N2C C14C C15C C16C 114.1(7) . . . . ?
C20C C15C C16C C17C -1.1(12) . . . . ?
C14C C15C C16C C17C -179.7(8) . . . . ?
C15C C16C C17C C18C 2.8(15) . . . . ?
C16C C17C C18C C19C -4.4(14) . . . . ?
C17C C18C C19C O4C -178.0(8) . . . . ?
C17C C18C C19C C20C 4.5(11) . . . . ?
C21C O4C C19C C18C -9.3(10) . . . . ?
Co2C O4C C19C C18C -154.8(6) . . . . ?
C21C O4C C19C C20C 168.4(7) . . . . ?
Co2C O4C C19C C20C 22.9(6) . . . . ?
Co2C O2C C20C C15C 153.6(5) . . . . ?
Co1C O2C C20C C15C 45.7(7) . . . . ?
Co2C O2C C20C C19C -25.0(6) . . . . ?
Co1C O2C C20C C19C -132.9(5) . . . . ?
C16C C15C C20C O2C -177.4(6) . . . . ?
C14C C15C C20C O2C 1.2(9) . . . . ?
C16C C15C C20C C19C 1.2(9) . . . . ?
C14C C15C C20C C19C 179.8(6) . . . . ?
C18C C19C C20C O2C 175.6(6) . . . . ?
O4C C19C C20C O2C -2.2(8) . . . . ?
C18C C19C C20C C15C -3.0(9) . . . . ?
O4C C19C C20C C15C 179.2(5) . . . . ?
Co2C O6C C22C O5C -20.9(8) . . . . ?
Co2C O6C C22C C23C 155.4(4) . . . . ?
Co1C O5C C22C O6C 21.1(8) . . . . ?
Co1C O5C C22C C23C -155.2(4) . . . . ?
O6C C22C C23C C28C -170.8(6) . . . . ?
O5C C22C C23C C28C 5.8(8) . . . . ?
O6C C22C C23C C24C 7.7(8) . . . . ?
O5C C22C C23C C24C -175.6(5) . . . . ?
C28C C23C C24C C25C -1.7(9) . . . . ?
C22C C23C C24C C25C 179.8(6) . . . . ?
C23C C24C C25C C26C 1.9(10) . . . . ?
C24C C25C C26C C27C -0.9(11) . . . . ?
C24C C25C C26C N4C 178.5(6) . . . . ?
O8C N4C C26C C25C 179.7(10) . . . . ?
O9C N4C C26C C25C 5.2(11) . . . . ?
O8C N4C C26C C27C -0.9(13) . . . . ?
O9C N4C C26C C27C -175.4(7) . . . . ?
C25C C26C C27C C28C -0.4(10) . . . . ?
N4C C26C C27C C28C -179.8(6) . . . . ?
C25C C26C C27C C29C 179.2(8) . . . . ?
N4C C26C C27C C29C -0.2(11) . . . . ?
C24C C23C C28C C27C 0.3(9) . . . . ?
C22C C23C C28C C27C 178.8(5) . . . . ?
C26C C27C C28C C23C 0.7(9) . . . . ?
C29C C27C C28C C23C -178.9(7) . . . . ?
