#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:06:54 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293028 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716089.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_7716089
loop_
_publ_author_name
'Depenbrock, Felix'
'Limpke, Thomas'
'Stammler, Anja'
'Oldengott, Jan'
'Bögge, Hartmut'
'Glaser, Thorsten'
_publ_section_title
;
 Increasing the electron donation in a dinucleating ligand family:
 molecular and electronic structures in a series of
 CoIICoII complexes.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9554
_journal_page_last               9567
_journal_paper_doi               10.1039/d4dt00877d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C28 H47 Co2 N12 O, 2(C24 H20 B), C F3 O3 S, 2(C2 H3 N)'
_chemical_formula_sum            'C81 H93 B2 Co2 F3 N14 O4 S'
_chemical_formula_weight         1555.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-02-16
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_audit_update_record
;
2024-03-18 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.4780(10)
_cell_angle_beta                 94.2380(10)
_cell_angle_gamma                105.7960(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3763(5)
_cell_length_b                   15.5871(7)
_cell_length_c                   19.1171(8)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.81
_cell_measurement_theta_min      2.36
_cell_volume                     3823.2(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'graphite monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            237268
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.197
_diffrn_reflns_theta_min         1.358
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Bruker KAPPA APEX Duo'
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0493 before and 0.0430 after correction.
The Ratio of minimum to maximum transmission is 0.9204.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         22561
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0356
_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)+(0.0482P)²+1.9996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18521
_reflns_number_total             22561
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00877d2.cif
_cod_data_source_block           g2794
_cod_depositor_comments
'Adding full bibliography for 7716081--7716089.cif.'
_cod_database_code               7716089
_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_max   0.961
_shelx_estimated_absorpt_t_min   0.778
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1TB-C1TB \\sim S1T-C1T
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1T) = Uanis(C1TB)
Uanis(F3T) = Uanis(F2TB)
4. Others
 Sof(S1TB)=Sof(F2TB)=Sof(F3TB)=Sof(O2TB)=Sof(O3TB)=Sof(C1TB)=1-FVAR(1)
 Sof(S1T)=Sof(F2T)=Sof(F3T)=Sof(O2T)=Sof(O3T)=Sof(C1T)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C25(H25A,H25B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C65(H65A,H65B)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C28(H28), C29(H29), C48(H48), C49(H49), C68(H68), C69(H69),
 C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C108(H108),
 C109(H109), C110(H110), C111(H111), C112(H112), C114(H114), C115(H115),
 C116(H116), C117(H117), C118(H118), C120(H120), C121(H121), C122(H122),
 C123(H123), C124(H124), C126(H126), C127(H127), C128(H128), C129(H129),
 C130(H130), C132(H132), C133(H133), C134(H134), C135(H135), C136(H136),
 C138(H138), C139(H139), C140(H140), C141(H141), C142(H142), C144(H144),
 C145(H145), C146(H146), C147(H147), C148(H148)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C17(H17A,H17B,H17C), C37(H37A,H37B,H37C), C44(H44A,H44B,
 H44C), C57(H57A,H57B,H57C), C77(H77A,H77B,H77C), C2S(H2SA,H2SB,H2SC), C4S(H4SA,
 H4SB,H4SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.55125(2) 0.32612(2) 0.25252(2) 0.01465(4) Uani 1 1 d . . . . .
Co2 Co 0.33829(2) 0.12922(2) 0.20411(2) 0.01578(4) Uani 1 1 d . . . . .
O3 O 0.46262(7) 0.20417(6) 0.25935(5) 0.01948(19) Uani 1 1 d . . . . .
H3 H 0.4807(14) 0.1774(12) 0.2888(10) 0.021(4) Uiso 1 1 d . . . . .
N1 N 0.57179(8) 0.32325(7) 0.14219(6) 0.0173(2) Uani 1 1 d . . . . .
N2 N 0.64817(8) 0.47370(7) 0.23870(6) 0.0156(2) Uani 1 1 d . . . . .
N3 N 0.46604(8) 0.39961(7) 0.29509(6) 0.0157(2) Uani 1 1 d . . . . .
N4 N 0.68801(9) 0.33065(7) 0.30705(6) 0.0193(2) Uani 1 1 d . . . . .
N7 N 0.43751(9) 0.52566(7) 0.32880(6) 0.0172(2) Uani 1 1 d . . . . .
N27 N 0.84560(9) 0.40176(8) 0.35144(6) 0.0207(2) Uani 1 1 d . . . . .
N41 N 0.29275(9) 0.22616(7) 0.13986(6) 0.0181(2) Uani 1 1 d . . . . .
N42 N 0.19764(9) 0.03400(7) 0.13267(6) 0.0175(2) Uani 1 1 d . . . . .
N43 N 0.23263(9) 0.08266(7) 0.27260(6) 0.0181(2) Uani 1 1 d . . . . .
N44 N 0.40342(9) 0.04311(7) 0.15824(6) 0.0183(2) Uani 1 1 d . . . . .
N47 N 0.08588(9) -0.00363(7) 0.30619(6) 0.0187(2) Uani 1 1 d . . . . .
N67 N 0.41171(9) -0.05722(8) 0.07903(6) 0.0206(2) Uani 1 1 d . . . . .
C1 C 0.47527(10) 0.27208(9) 0.10010(7) 0.0194(2) Uani 1 1 d . . . . .
H1A H 0.463467 0.207597 0.108384 0.023 Uiso 1 1 calc R U . . .
H1B H 0.484332 0.281611 0.049559 0.023 Uiso 1 1 calc R U . . .
C2 C 0.60329(11) 0.41639(9) 0.11722(7) 0.0209(3) Uani 1 1 d . . . . .
H2A H 0.541406 0.439759 0.112141 0.025 Uiso 1 1 calc R U . . .
H2B H 0.630727 0.416439 0.070519 0.025 Uiso 1 1 calc R U . . .
C3 C 0.68575(10) 0.47680(9) 0.16767(7) 0.0197(2) Uani 1 1 d . . . . .
H3A H 0.750413 0.457342 0.169217 0.024 Uiso 1 1 calc R U . . .
H3B H 0.701970 0.538766 0.151217 0.024 Uiso 1 1 calc R U . . .
C4 C 0.65484(11) 0.27881(10) 0.13180(8) 0.0229(3) Uani 1 1 d . . . . .
H4A H 0.632080 0.216774 0.146227 0.034 Uiso 1 1 calc R U . . .
H4B H 0.718557 0.310212 0.160181 0.034 Uiso 1 1 calc R U . . .
H4C H 0.668718 0.280112 0.082146 0.034 Uiso 1 1 calc R U . . .
C5 C 0.58034(10) 0.53349(8) 0.24638(7) 0.0176(2) Uani 1 1 d . . . . .
H5A H 0.550409 0.545502 0.199777 0.021 Uiso 1 1 calc R U . . .
H5B H 0.621095 0.591004 0.268985 0.021 Uiso 1 1 calc R U . . .
C6 C 0.49557(10) 0.48785(8) 0.29067(6) 0.0151(2) Uani 1 1 d . . . . .
C8 C 0.36623(10) 0.45776(9) 0.35933(7) 0.0198(2) Uani 1 1 d . . . . .
H8 H 0.314849 0.464050 0.389229 0.024 Uiso 1 1 calc R U . . .
C9 C 0.38428(10) 0.38025(9) 0.33808(7) 0.0182(2) Uani 1 1 d . . . . .
H9 H 0.346876 0.322174 0.350674 0.022 Uiso 1 1 calc R U . . .
C17 C 0.44551(11) 0.62115(9) 0.33587(8) 0.0223(3) Uani 1 1 d . . . . .
H17A H 0.406021 0.638930 0.296003 0.033 Uiso 1 1 calc R U . . .
H17B H 0.518847 0.655457 0.336711 0.033 Uiso 1 1 calc R U . . .
H17C H 0.417013 0.632845 0.379617 0.033 Uiso 1 1 calc R U . . .
C25 C 0.73623(10) 0.49449(9) 0.29370(7) 0.0185(2) Uani 1 1 d . . . . .
H25A H 0.718089 0.525240 0.334433 0.022 Uiso 1 1 calc R U . . .
H25B H 0.798821 0.534429 0.275021 0.022 Uiso 1 1 calc R U . . .
C26 C 0.75821(10) 0.40936(9) 0.31597(7) 0.0175(2) Uani 1 1 d . . . . .
C28 C 0.83009(12) 0.31295(10) 0.36725(8) 0.0258(3) Uani 1 1 d . . . . .
H28 H 0.878006 0.287351 0.392661 0.031 Uiso 1 1 calc R U . . .
C29 C 0.73319(12) 0.26956(9) 0.33940(8) 0.0239(3) Uani 1 1 d . . . . .
H29 H 0.701350 0.207339 0.341677 0.029 Uiso 1 1 calc R U . . .
C37 C 0.94023(11) 0.47357(10) 0.37021(8) 0.0261(3) Uani 1 1 d . . . . .
H37A H 0.926903 0.512132 0.407110 0.039 Uiso 1 1 calc R U . . .
H37B H 0.960800 0.508763 0.328807 0.039 Uiso 1 1 calc R U . . .
H37C H 0.996413 0.447943 0.387305 0.039 Uiso 1 1 calc R U . . .
C41 C 0.38034(10) 0.30124(9) 0.11971(7) 0.0200(2) Uani 1 1 d . . . . .
H41A H 0.401919 0.345298 0.159340 0.024 Uiso 1 1 calc R U . . .
H41B H 0.355312 0.331237 0.079314 0.024 Uiso 1 1 calc R U . . .
C42 C 0.23406(11) 0.17819(9) 0.07511(7) 0.0204(3) Uani 1 1 d . . . . .
H42A H 0.282995 0.160092 0.045539 0.024 Uiso 1 1 calc R U . . .
H42B H 0.201908 0.218891 0.047835 0.024 Uiso 1 1 calc R U . . .
C43 C 0.14986(10) 0.09632(9) 0.09292(7) 0.0206(3) Uani 1 1 d . . . . .
H43A H 0.099671 0.114204 0.121484 0.025 Uiso 1 1 calc R U . . .
H43B H 0.111511 0.066211 0.049227 0.025 Uiso 1 1 calc R U . . .
C44 C 0.22362(11) 0.26682(10) 0.17843(8) 0.0233(3) Uani 1 1 d . . . . .
H44A H 0.263307 0.300981 0.219542 0.035 Uiso 1 1 calc R U . . .
H44B H 0.165242 0.219631 0.193681 0.035 Uiso 1 1 calc R U . . .
H44C H 0.196776 0.306646 0.147483 0.035 Uiso 1 1 calc R U . . .
C45 C 0.12433(11) -0.02134(9) 0.17985(7) 0.0200(2) Uani 1 1 d . . . . .
H45A H 0.134093 -0.082026 0.181685 0.024 Uiso 1 1 calc R U . . .
H45B H 0.051595 -0.026519 0.161723 0.024 Uiso 1 1 calc R U . . .
C46 C 0.14462(10) 0.02141(8) 0.25188(7) 0.0175(2) Uani 1 1 d . . . . .
C48 C 0.14000(11) 0.04327(9) 0.36526(7) 0.0217(3) Uani 1 1 d . . . . .
H48 H 0.118301 0.039048 0.411616 0.026 Uiso 1 1 calc R U . . .
C49 C 0.22997(11) 0.09639(9) 0.34410(7) 0.0202(2) Uani 1 1 d . . . . .
H49 H 0.282780 0.136610 0.373513 0.024 Uiso 1 1 calc R U . . .
C57 C -0.01432(12) -0.07083(10) 0.30515(8) 0.0262(3) Uani 1 1 d . . . . .
H57A H -0.003318 -0.127843 0.319930 0.039 Uiso 1 1 calc R U . . .
H57B H -0.048482 -0.077882 0.257496 0.039 Uiso 1 1 calc R U . . .
H57C H -0.058520 -0.051943 0.337343 0.039 Uiso 1 1 calc R U . . .
C65 C 0.23874(10) -0.02086(9) 0.08458(7) 0.0204(3) Uani 1 1 d . . . . .
H65A H 0.232737 -0.000334 0.035971 0.025 Uiso 1 1 calc R U . . .
H65B H 0.197711 -0.084081 0.085544 0.025 Uiso 1 1 calc R U . . .
C66 C 0.35041(10) -0.01241(8) 0.10721(7) 0.0177(2) Uani 1 1 d . . . . .
C68 C 0.50910(11) -0.02929(10) 0.11467(8) 0.0241(3) Uani 1 1 d . . . . .
H68 H 0.568288 -0.049561 0.106765 0.029 Uiso 1 1 calc R U . . .
C69 C 0.50350(11) 0.03276(9) 0.16316(8) 0.0216(3) Uani 1 1 d . . . . .
H69 H 0.559173 0.064174 0.195383 0.026 Uiso 1 1 calc R U . . .
C77 C 0.38284(13) -0.12216(10) 0.02075(8) 0.0269(3) Uani 1 1 d . . . . .
H77A H 0.321096 -0.114368 -0.006503 0.040 Uiso 1 1 calc R U . . .
H77B H 0.367304 -0.182547 0.038982 0.040 Uiso 1 1 calc R U . . .
H77C H 0.440692 -0.113265 -0.009452 0.040 Uiso 1 1 calc R U . . .
S1T S 0.82017(5) -0.03946(4) 0.10748(3) 0.02054(15) Uani 0.7119(19) 1 d D . P A
1
S1TB S 0.77849(14) -0.05720(11) 0.13211(9) 0.0261(4) Uani 0.2881(19) 1 d D . P A
2
F1T F 0.90205(9) 0.08134(8) 0.20587(6) 0.0471(3) Uani 1 1 d . . . . .
F2T F 0.74277(13) 0.01111(13) 0.21815(8) 0.0501(5) Uani 0.7119(19) 1 d . . P A 1
F2TB F 0.7650(9) 0.1024(7) 0.1613(4) 0.0487(6) Uani 0.2881(19) 1 d . . P A 2
F3T F 0.7761(3) 0.1104(2) 0.13785(11) 0.0487(6) Uani 0.7119(19) 1 d . . P A 1
F3TB F 0.8887(4) 0.0995(4) 0.0967(3) 0.083(2) Uani 0.2881(19) 1 d . . P A 2
O1T O 0.71670(8) -0.06579(9) 0.07028(6) 0.0332(3) Uani 1 1 d . . . . .
O2T O 0.8497(4) -0.1047(3) 0.14986(19) 0.0415(9) Uani 0.7119(19) 1 d . . P A 1
O2TB O 0.8677(8) -0.0892(8) 0.1273(5) 0.055(3) Uani 0.2881(19) 1 d . . P A 2
O3T O 0.89997(12) 0.00987(12) 0.06546(8) 0.0327(4) Uani 0.7119(19) 1 d . . P A 1
O3TB O 0.7207(4) -0.0844(3) 0.1910(2) 0.0384(11) Uani 0.2881(19) 1 d . . P A 2
C1T C 0.8107(2) 0.0467(2) 0.17146(14) 0.0322(6) Uani 0.7119(19) 1 d D . P A 1
C1TB C 0.8321(6) 0.0590(5) 0.1485(4) 0.0322(6) Uani 0.2881(19) 1 d D . P A 2
N1S N 0.25690(12) 0.39110(10) 0.97654(8) 0.0356(3) Uani 1 1 d . . . . .
C1S C 0.18756(12) 0.41565(10) 0.98900(8) 0.0262(3) Uani 1 1 d . . . . .
C2S C 0.10021(13) 0.44838(13) 1.00575(11) 0.0415(4) Uani 1 1 d . . . . .
H2SA H 0.036323 0.412144 0.980103 0.062 Uiso 1 1 calc R U . . .
H2SB H 0.112737 0.510672 0.992148 0.062 Uiso 1 1 calc R U . . .
H2SC H 0.092576 0.444439 1.056301 0.062 Uiso 1 1 calc R U . . .
N3S N 0.54444(13) 1.05874(10) 0.34056(8) 0.0388(3) Uani 1 1 d . . . . .
C3S C 0.54530(14) 0.98645(12) 0.33178(8) 0.0322(3) Uani 1 1 d . . . . .
C4S C 0.54601(16) 0.89415(12) 0.31804(10) 0.0393(4) Uani 1 1 d . . . . .
H4SA H 0.483033 0.853546 0.334428 0.059 Uiso 1 1 calc R U . . .
H4SB H 0.607728 0.882983 0.342959 0.059 Uiso 1 1 calc R U . . .
H4SC H 0.547731 0.884107 0.267524 0.059 Uiso 1 1 calc R U . . .
C101 C 0.28692(10) 0.22345(8) 0.51681(7) 0.0170(2) Uani 1 1 d . . . . .
C102 C 0.38316(10) 0.25868(9) 0.48868(7) 0.0205(3) Uani 1 1 d . . . . .
H102 H 0.403483 0.320297 0.478555 0.025 Uiso 1 1 calc R U . . .
C103 C 0.45041(11) 0.20687(10) 0.47491(8) 0.0257(3) Uani 1 1 d . . . . .
H103 H 0.514705 0.233616 0.455695 0.031 Uiso 1 1 calc R U . . .
C104 C 0.42387(12) 0.11686(11) 0.48912(8) 0.0271(3) Uani 1 1 d . . . . .
H104 H 0.469353 0.081477 0.479887 0.032 Uiso 1 1 calc R U . . .
C105 C 0.32903(12) 0.07924(10) 0.51724(8) 0.0243(3) Uani 1 1 d . . . . .
H105 H 0.309570 0.017627 0.527436 0.029 Uiso 1 1 calc R U . . .
C106 C 0.26278(11) 0.13142(9) 0.53045(7) 0.0202(2) Uani 1 1 d . . . . .
H106 H 0.198516 0.104024 0.549475 0.024 Uiso 1 1 calc R U . . .
C107 C 0.17532(10) 0.27466(8) 0.61361(7) 0.0162(2) Uani 1 1 d . . . . .
C108 C 0.24135(10) 0.25366(9) 0.66736(7) 0.0187(2) Uani 1 1 d . . . . .
H108 H 0.300256 0.235693 0.654925 0.022 Uiso 1 1 calc R U . . .
C109 C 0.22418(11) 0.25805(9) 0.73828(7) 0.0212(3) Uani 1 1 d . . . . .
H109 H 0.270865 0.243133 0.772896 0.025 Uiso 1 1 calc R U . . .
C110 C 0.13906(11) 0.28414(9) 0.75823(7) 0.0224(3) Uani 1 1 d . . . . .
H110 H 0.127261 0.287730 0.806431 0.027 Uiso 1 1 calc R U . . .
C111 C 0.07115(11) 0.30501(9) 0.70671(7) 0.0218(3) Uani 1 1 d . . . . .
H111 H 0.012180 0.322519 0.719624 0.026 Uiso 1 1 calc R U . . .
C112 C 0.08958(10) 0.30024(9) 0.63605(7) 0.0193(2) Uani 1 1 d . . . . .
H112 H 0.042276 0.314877 0.601731 0.023 Uiso 1 1 calc R U . . .
C113 C 0.23938(10) 0.38572(8) 0.51639(6) 0.0166(2) Uani 1 1 d . . . . .
C114 C 0.17296(10) 0.43287(9) 0.48514(7) 0.0191(2) Uani 1 1 d . . . . .
H114 H 0.105138 0.400261 0.466885 0.023 Uiso 1 1 calc R U . . .
C115 C 0.20202(11) 0.52553(9) 0.47966(8) 0.0221(3) Uani 1 1 d . . . . .
H115 H 0.154057 0.554473 0.458390 0.027 Uiso 1 1 calc R U . . .
C116 C 0.30107(11) 0.57563(9) 0.50527(7) 0.0226(3) Uani 1 1 d . . . . .
H116 H 0.321668 0.638600 0.501206 0.027 Uiso 1 1 calc R U . . .
C117 C 0.36920(11) 0.53161(9) 0.53692(7) 0.0221(3) Uani 1 1 d . . . . .
H117 H 0.437027 0.564605 0.554871 0.027 Uiso 1 1 calc R U . . .
C118 C 0.33811(11) 0.43898(9) 0.54237(7) 0.0196(2) Uani 1 1 d . . . . .
H118 H 0.385876 0.410596 0.564669 0.024 Uiso 1 1 calc R U . . .
C119 C 0.09708(10) 0.22831(8) 0.47850(7) 0.0173(2) Uani 1 1 d . . . . .
C120 C 0.00985(11) 0.16526(9) 0.50084(8) 0.0238(3) Uani 1 1 d . . . . .
H120 H 0.006374 0.154721 0.549594 0.029 Uiso 1 1 calc R U . . .
C121 C -0.07218(12) 0.11730(10) 0.45429(9) 0.0284(3) Uani 1 1 d . . . . .
H121 H -0.129695 0.074952 0.471638 0.034 Uiso 1 1 calc R U . . .
C122 C -0.06984(12) 0.13134(10) 0.38291(8) 0.0264(3) Uani 1 1 d . . . . .
H122 H -0.125414 0.098915 0.351047 0.032 Uiso 1 1 calc R U . . .
C123 C 0.01477(12) 0.19338(10) 0.35868(8) 0.0237(3) Uani 1 1 d . . . . .
H123 H 0.017396 0.203819 0.309872 0.028 Uiso 1 1 calc R U . . .
C124 C 0.09593(10) 0.24045(9) 0.40576(7) 0.0192(2) Uani 1 1 d . . . . .
H124 H 0.153084 0.282650 0.387889 0.023 Uiso 1 1 calc R U . . .
B1 B 0.20017(11) 0.27800(9) 0.53064(7) 0.0157(2) Uani 1 1 d . . . . .
C125 C 0.84824(10) 0.30027(9) 0.88694(7) 0.0179(2) Uani 1 1 d . . . . .
C126 C 0.92732(10) 0.25930(9) 0.87492(7) 0.0199(2) Uani 1 1 d . . . . .
H126 H 0.945590 0.255106 0.828174 0.024 Uiso 1 1 calc R U . . .
C127 C 0.98024(11) 0.22451(10) 0.92836(8) 0.0238(3) Uani 1 1 d . . . . .
H127 H 1.033741 0.198149 0.917720 0.029 Uiso 1 1 calc R U . . .
C128 C 0.95437(13) 0.22859(11) 0.99718(8) 0.0296(3) Uani 1 1 d . . . . .
H128 H 0.988975 0.204160 1.033821 0.036 Uiso 1 1 calc R U . . .
C129 C 0.87728(12) 0.26887(11) 1.01155(8) 0.0280(3) Uani 1 1 d . . . . .
H129 H 0.859032 0.272290 1.058375 0.034 Uiso 1 1 calc R U . . .
C130 C 0.82624(11) 0.30452(10) 0.95729(7) 0.0226(3) Uani 1 1 d . . . . .
H130 H 0.774628 0.332720 0.968602 0.027 Uiso 1 1 calc R U . . .
C131 C 0.67735(10) 0.34981(9) 0.84730(7) 0.0190(2) Uani 1 1 d . . . . .
C132 C 0.66705(11) 0.42427(10) 0.88531(7) 0.0226(3) Uani 1 1 d . . . . .
H132 H 0.724839 0.475826 0.890661 0.027 Uiso 1 1 calc R U . . .
C133 C 0.57569(12) 0.42559(11) 0.91543(8) 0.0270(3) Uani 1 1 d . . . . .
H133 H 0.573060 0.476841 0.941679 0.032 Uiso 1 1 calc R U . . .
C134 C 0.48856(12) 0.35259(12) 0.90735(8) 0.0299(3) Uani 1 1 d . . . . .
H134 H 0.426191 0.353318 0.927820 0.036 Uiso 1 1 calc R U . . .
C135 C 0.49433(12) 0.27855(11) 0.86881(9) 0.0291(3) Uani 1 1 d . . . . .
H135 H 0.435160 0.228280 0.862095 0.035 Uiso 1 1 calc R U . . .
C136 C 0.58689(11) 0.27772(10) 0.83984(8) 0.0245(3) Uani 1 1 d . . . . .
H136 H 0.588860 0.226047 0.813873 0.029 Uiso 1 1 calc R U . . .
C137 C 0.77550(10) 0.27942(9) 0.75109(7) 0.0192(2) Uani 1 1 d . . . . .
C138 C 0.79720(11) 0.31164(10) 0.68384(7) 0.0223(3) Uani 1 1 d . . . . .
H138 H 0.821619 0.374250 0.678481 0.027 Uiso 1 1 calc R U . . .
C139 C 0.78442(13) 0.25560(11) 0.62458(8) 0.0286(3) Uani 1 1 d . . . . .
H139 H 0.800303 0.280376 0.580168 0.034 Uiso 1 1 calc R U . . .
C140 C 0.74860(14) 0.16383(11) 0.63035(8) 0.0313(3) Uani 1 1 d . . . . .
H140 H 0.740021 0.125428 0.590195 0.038 Uiso 1 1 calc R U . . .
C141 C 0.72556(13) 0.12907(10) 0.69546(9) 0.0292(3) Uani 1 1 d . . . . .
H141 H 0.700303 0.066406 0.700150 0.035 Uiso 1 1 calc R U . . .
C142 C 0.73938(11) 0.18597(9) 0.75420(8) 0.0235(3) Uani 1 1 d . . . . .
H142 H 0.723689 0.160450 0.798395 0.028 Uiso 1 1 calc R U . . .
C143 C 0.86520(10) 0.44395(9) 0.80724(7) 0.0182(2) Uani 1 1 d . . . . .
C144 C 0.82661(11) 0.50525(9) 0.76761(8) 0.0223(3) Uani 1 1 d . . . . .
H144 H 0.755400 0.488084 0.750195 0.027 Uiso 1 1 calc R U . . .
C145 C 0.88723(12) 0.58962(10) 0.75259(8) 0.0254(3) Uani 1 1 d . . . . .
H145 H 0.857950 0.627534 0.723924 0.030 Uiso 1 1 calc R U . . .
C146 C 0.99058(12) 0.61866(10) 0.77941(9) 0.0273(3) Uani 1 1 d . . . . .
H146 H 1.031937 0.677057 0.770915 0.033 Uiso 1 1 calc R U . . .
C147 C 1.03187(12) 0.56055(10) 0.81879(9) 0.0275(3) Uani 1 1 d . . . . .
H147 H 1.102349 0.579213 0.837678 0.033 Uiso 1 1 calc R U . . .
C148 C 0.97070(11) 0.47454(9) 0.83102(8) 0.0223(3) Uani 1 1 d . . . . .
H148 H 1.002046 0.435272 0.856514 0.027 Uiso 1 1 calc R U . . .
B2 B 0.79100(11) 0.34375(10) 0.82214(8) 0.0174(3) Uani 1 1 d . . . . .
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.1240
-1.00 0.00 -1.00 0.1060
0.00 0.00 -1.00 0.0380
0.00 0.00 1.00 0.0200
0.00 -1.00 -1.00 0.1520
0.00 2.00 1.00 0.1810
0.00 -2.00 -1.00 0.1760
1.00 0.00 0.00 0.0960
1.00 1.00 -2.00 0.1250
1.00 -1.00 0.00 0.1910
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
O3 Co1 N1 98.32(4) . . ?
O3 Co1 N2 175.98(4) . . ?
O3 Co1 N3 102.31(4) . . ?
O3 Co1 N4 106.24(4) . . ?
N1 Co1 N2 79.67(4) . . ?
N3 Co1 N1 122.73(4) . . ?
N3 Co1 N2 76.11(4) . . ?
N4 Co1 N1 109.04(5) . . ?
N4 Co1 N2 77.75(4) . . ?
N4 Co1 N3 115.10(4) . . ?
O3 Co2 N41 101.42(4) . . ?
O3 Co2 N42 175.43(4) . . ?
O3 Co2 N43 106.13(4) . . ?
O3 Co2 N44 99.46(4) . . ?
N41 Co2 N42 80.08(4) . . ?
N43 Co2 N41 110.24(5) . . ?
N43 Co2 N42 77.18(4) . . ?
N43 Co2 N44 118.51(5) . . ?
N44 Co2 N41 118.01(5) . . ?
N44 Co2 N42 76.08(4) . . ?
Co1 O3 Co2 134.73(6) . . ?
Co1 O3 H3 114.7(14) . . ?
Co2 O3 H3 110.5(14) . . ?
C1 N1 Co1 112.42(8) . . ?
C2 N1 Co1 109.23(8) . . ?
C2 N1 C1 109.17(10) . . ?
C4 N1 Co1 108.00(8) . . ?
C4 N1 C1 107.97(10) . . ?
C4 N1 C2 110.02(10) . . ?
C3 N2 Co1 106.03(7) . . ?
C3 N2 C5 111.77(10) . . ?
C3 N2 C25 111.30(10) . . ?
C5 N2 Co1 109.13(7) . . ?
C5 N2 C25 110.86(10) . . ?
C25 N2 Co1 107.53(8) . . ?
C6 N3 Co1 119.37(9) . . ?
C6 N3 C9 106.25(11) . . ?
C9 N3 Co1 133.88(9) . . ?
C26 N4 Co1 117.69(9) . . ?
C26 N4 C29 106.07(11) . . ?
C29 N4 Co1 136.23(9) . . ?
C6 N7 C8 107.52(11) . . ?
C6 N7 C17 126.83(11) . . ?
C8 N7 C17 125.63(11) . . ?
C26 N27 C28 107.34(12) . . ?
C26 N27 C37 126.78(12) . . ?
C28 N27 C37 125.88(12) . . ?
C41 N41 Co2 114.96(8) . . ?
C41 N41 C42 109.29(11) . . ?
C42 N41 Co2 107.26(8) . . ?
C44 N41 Co2 109.20(8) . . ?
C44 N41 C41 106.49(10) . . ?
C44 N41 C42 109.58(10) . . ?
C43 N42 Co2 104.22(8) . . ?
C45 N42 Co2 107.85(8) . . ?
C45 N42 C43 111.63(10) . . ?
C65 N42 Co2 109.54(8) . . ?
C65 N42 C43 110.96(10) . . ?
C65 N42 C45 112.26(10) . . ?
C46 N43 Co2 119.86(9) . . ?
C46 N43 C49 106.23(11) . . ?
C49 N43 Co2 133.81(9) . . ?
C66 N44 Co2 120.27(9) . . ?
C66 N44 C69 106.33(11) . . ?
C69 N44 Co2 133.03(9) . . ?
C46 N47 C48 107.50(11) . . ?
C46 N47 C57 127.22(11) . . ?
C48 N47 C57 125.22(12) . . ?
C66 N67 C68 107.62(11) . . ?
C66 N67 C77 127.06(12) . . ?
C68 N67 C77 125.31(12) . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
N1 C1 C41 111.19(10) . . ?
H1A C1 H1B 108.0 . . ?
C41 C1 H1A 109.4 . . ?
C41 C1 H1B 109.4 . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
N1 C2 C3 111.52(11) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
N2 C3 C2 110.04(10) . . ?
N2 C3 H3A 109.7 . . ?
N2 C3 H3B 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 110.2 . . ?
N2 C5 H5B 110.2 . . ?
N2 C5 C6 107.55(10) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
N3 C6 N7 110.84(11) . . ?
N3 C6 C5 121.64(11) . . ?
N7 C6 C5 127.49(11) . . ?
N7 C8 H8 126.8 . . ?
C9 C8 N7 106.39(11) . . ?
C9 C8 H8 126.8 . . ?
N3 C9 H9 125.5 . . ?
C8 C9 N3 109.00(11) . . ?
C8 C9 H9 125.5 . . ?
N7 C17 H17A 109.5 . . ?
N7 C17 H17B 109.5 . . ?
N7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C25 H25A 109.9 . . ?
N2 C25 H25B 109.9 . . ?
N2 C25 C26 108.79(10) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
N4 C26 N27 111.03(12) . . ?
N4 C26 C25 122.80(11) . . ?
N27 C26 C25 125.99(12) . . ?
N27 C28 H28 126.7 . . ?
C29 C28 N27 106.56(12) . . ?
C29 C28 H28 126.7 . . ?
N4 C29 H29 125.5 . . ?
C28 C29 N4 108.98(12) . . ?
C28 C29 H29 125.5 . . ?
N27 C37 H37A 109.5 . . ?
N27 C37 H37B 109.5 . . ?
N27 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N41 C41 C1 113.58(11) . . ?
N41 C41 H41A 108.9 . . ?
N41 C41 H41B 108.9 . . ?
C1 C41 H41A 108.9 . . ?
C1 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
N41 C42 H42A 109.4 . . ?
N41 C42 H42B 109.4 . . ?
N41 C42 C43 111.27(11) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
N42 C43 C42 109.75(11) . . ?
N42 C43 H43A 109.7 . . ?
N42 C43 H43B 109.7 . . ?
C42 C43 H43A 109.7 . . ?
C42 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
N41 C44 H44A 109.5 . . ?
N41 C44 H44B 109.5 . . ?
N41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N42 C45 H45A 109.9 . . ?
N42 C45 H45B 109.9 . . ?
N42 C45 C46 109.14(10) . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
N43 C46 N47 110.69(11) . . ?
N43 C46 C45 122.71(12) . . ?
N47 C46 C45 126.04(12) . . ?
N47 C48 H48 126.7 . . ?
C49 C48 N47 106.55(12) . . ?
C49 C48 H48 126.7 . . ?
N43 C49 H49 125.5 . . ?
C48 C49 N43 109.03(12) . . ?
C48 C49 H49 125.5 . . ?
N47 C57 H57A 109.5 . . ?
N47 C57 H57B 109.5 . . ?
N47 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N42 C65 H65A 109.8 . . ?
N42 C65 H65B 109.8 . . ?
N42 C65 C66 109.16(10) . . ?
H65A C65 H65B 108.3 . . ?
C66 C65 H65A 109.8 . . ?
C66 C65 H65B 109.8 . . ?
N44 C66 N67 110.58(12) . . ?
N44 C66 C65 123.22(12) . . ?
N67 C66 C65 126.19(12) . . ?
N67 C68 H68 126.8 . . ?
C69 C68 N67 106.35(12) . . ?
C69 C68 H68 126.8 . . ?
N44 C69 H69 125.4 . . ?
C68 C69 N44 109.11(12) . . ?
C68 C69 H69 125.4 . . ?
N67 C77 H77A 109.5 . . ?
N67 C77 H77B 109.5 . . ?
N67 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O1T S1T C1T 103.38(11) . . ?
O2T S1T O1T 117.0(2) . . ?
O2T S1T O3T 114.5(2) . . ?
O2T S1T C1T 103.9(2) . . ?
O3T S1T O1T 113.51(9) . . ?
O3T S1T C1T 102.01(13) . . ?
O1T S1TB O2TB 113.7(5) . . ?
O1T S1TB O3TB 113.0(2) . . ?
O1T S1TB C1TB 106.0(3) . . ?
O2TB S1TB C1TB 103.4(6) . . ?
O3TB S1TB O2TB 116.0(5) . . ?
O3TB S1TB C1TB 103.0(3) . . ?
F1T C1T S1T 109.96(18) . . ?
F1T C1T F2T 108.0(2) . . ?
F1T C1T F3T 110.9(3) . . ?
F2T C1T S1T 110.5(2) . . ?
F2T C1T F3T 107.8(3) . . ?
F3T C1T S1T 109.7(2) . . ?
F1T C1TB S1TB 114.9(5) . . ?
F2TB C1TB S1TB 114.9(7) . . ?
F2TB C1TB F1T 102.2(6) . . ?
F2TB C1TB F3TB 108.5(7) . . ?
F3TB C1TB S1TB 112.9(6) . . ?
F3TB C1TB F1T 102.1(6) . . ?
N1S C1S C2S 178.93(19) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N3S C3S C4S 178.12(18) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C102 C101 C106 115.00(12) . . ?
C102 C101 B1 126.06(11) . . ?
C106 C101 B1 118.86(11) . . ?
C101 C102 H102 118.6 . . ?
C103 C102 C101 122.76(13) . . ?
C103 C102 H102 118.6 . . ?
C102 C103 H103 119.8 . . ?
C104 C103 C102 120.44(14) . . ?
C104 C103 H103 119.8 . . ?
C103 C104 H104 120.7 . . ?
C103 C104 C105 118.64(14) . . ?
C105 C104 H104 120.7 . . ?
C104 C105 H105 119.8 . . ?
C106 C105 C104 120.34(13) . . ?
C106 C105 H105 119.8 . . ?
C101 C106 H106 118.6 . . ?
C105 C106 C101 122.83(13) . . ?
C105 C106 H106 118.6 . . ?
C108 C107 C112 115.30(12) . . ?
C108 C107 B1 123.19(11) . . ?
C112 C107 B1 121.31(11) . . ?
C107 C108 H108 118.6 . . ?
C109 C108 C107 122.84(13) . . ?
C109 C108 H108 118.6 . . ?
C108 C109 H109 120.0 . . ?
C110 C109 C108 120.05(13) . . ?
C110 C109 H109 120.0 . . ?
C109 C110 H110 120.5 . . ?
C109 C110 C111 119.09(13) . . ?
C111 C110 H110 120.5 . . ?
C110 C111 H111 120.0 . . ?
C110 C111 C112 120.06(13) . . ?
C112 C111 H111 120.0 . . ?
C107 C112 H112 118.7 . . ?
C111 C112 C107 122.67(13) . . ?
C111 C112 H112 118.7 . . ?
C114 C113 C118 114.90(12) . . ?
C114 C113 B1 122.61(11) . . ?
C118 C113 B1 122.07(11) . . ?
C113 C114 H114 118.5 . . ?
C115 C114 C113 123.02(13) . . ?
C115 C114 H114 118.5 . . ?
C114 C115 H115 119.9 . . ?
C116 C115 C114 120.22(13) . . ?
C116 C115 H115 119.9 . . ?
C115 C116 H116 120.7 . . ?
C117 C116 C115 118.64(12) . . ?
C117 C116 H116 120.7 . . ?
C116 C117 H117 119.9 . . ?
C116 C117 C118 120.13(13) . . ?
C118 C117 H117 119.9 . . ?
C113 C118 H118 118.5 . . ?
C117 C118 C113 123.09(13) . . ?
C117 C118 H118 118.5 . . ?
C120 C119 C124 115.16(12) . . ?
C120 C119 B1 123.82(12) . . ?
C124 C119 B1 120.72(11) . . ?
C119 C120 H120 118.7 . . ?
C121 C120 C119 122.65(14) . . ?
C121 C120 H120 118.7 . . ?
C120 C121 H121 119.9 . . ?
C122 C121 C120 120.17(14) . . ?
C122 C121 H121 119.9 . . ?
C121 C122 H122 120.5 . . ?
C121 C122 C123 119.01(13) . . ?
C123 C122 H122 120.5 . . ?
C122 C123 H123 120.0 . . ?
C122 C123 C124 120.08(13) . . ?
C124 C123 H123 120.0 . . ?
C119 C124 H124 118.5 . . ?
C123 C124 C119 122.93(13) . . ?
C123 C124 H124 118.5 . . ?
C107 B1 C101 110.59(10) . . ?
C107 B1 C113 103.34(10) . . ?
C113 B1 C101 114.35(10) . . ?
C119 B1 C101 105.05(10) . . ?
C119 B1 C107 112.32(10) . . ?
C119 B1 C113 111.41(10) . . ?
C126 C125 B2 121.25(12) . . ?
C130 C125 C126 115.04(12) . . ?
C130 C125 B2 123.65(12) . . ?
C125 C126 H126 118.4 . . ?
C127 C126 C125 123.20(13) . . ?
C127 C126 H126 118.4 . . ?
C126 C127 H127 120.1 . . ?
C128 C127 C126 119.77(13) . . ?
C128 C127 H127 120.1 . . ?
C127 C128 H128 120.5 . . ?
C129 C128 C127 119.02(14) . . ?
C129 C128 H128 120.5 . . ?
C128 C129 H129 119.9 . . ?
C128 C129 C130 120.27(14) . . ?
C130 C129 H129 119.9 . . ?
C125 C130 H130 118.7 . . ?
C129 C130 C125 122.68(13) . . ?
C129 C130 H130 118.7 . . ?
C132 C131 B2 121.99(12) . . ?
C136 C131 C132 114.76(13) . . ?
C136 C131 B2 122.85(12) . . ?
C131 C132 H132 118.6 . . ?
C133 C132 C131 122.81(14) . . ?
C133 C132 H132 118.6 . . ?
C132 C133 H133 119.8 . . ?
C134 C133 C132 120.49(15) . . ?
C134 C133 H133 119.8 . . ?
C133 C134 H134 120.7 . . ?
C135 C134 C133 118.68(14) . . ?
C135 C134 H134 120.7 . . ?
C134 C135 H135 119.9 . . ?
C134 C135 C136 120.16(15) . . ?
C136 C135 H135 119.9 . . ?
C131 C136 H136 118.5 . . ?
C135 C136 C131 123.07(15) . . ?
C135 C136 H136 118.5 . . ?
C138 C137 C142 114.81(13) . . ?
C138 C137 B2 123.97(12) . . ?
C142 C137 B2 121.21(12) . . ?
C137 C138 H138 118.6 . . ?
C139 C138 C137 122.83(14) . . ?
C139 C138 H138 118.6 . . ?
C138 C139 H139 119.9 . . ?
C140 C139 C138 120.20(14) . . ?
C140 C139 H139 119.9 . . ?
C139 C140 H140 120.5 . . ?
C141 C140 C139 119.01(14) . . ?
C141 C140 H140 120.5 . . ?
C140 C141 H141 120.0 . . ?
C140 C141 C142 120.05(14) . . ?
C142 C141 H141 120.0 . . ?
C137 C142 H142 118.5 . . ?
C141 C142 C137 123.10(14) . . ?
C141 C142 H142 118.5 . . ?
C144 C143 B2 121.63(12) . . ?
C148 C143 C144 114.67(12) . . ?
C148 C143 B2 123.69(12) . . ?
C143 C144 H144 118.3 . . ?
C145 C144 C143 123.38(13) . . ?
C145 C144 H144 118.3 . . ?
C144 C145 H145 119.9 . . ?
C146 C145 C144 120.12(14) . . ?
C146 C145 H145 119.9 . . ?
C145 C146 H146 120.8 . . ?
C147 C146 C145 118.45(14) . . ?
C147 C146 H146 120.8 . . ?
C146 C147 H147 119.7 . . ?
C146 C147 C148 120.56(14) . . ?
C148 C147 H147 119.7 . . ?
C143 C148 H148 118.6 . . ?
C147 C148 C143 122.72(13) . . ?
C147 C148 H148 118.6 . . ?
C131 B2 C125 107.40(10) . . ?
C137 B2 C125 109.11(10) . . ?
C137 B2 C131 111.12(11) . . ?
C143 B2 C125 108.99(10) . . ?
C143 B2 C131 110.43(11) . . ?
C143 B2 C137 109.71(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 1.9586(10) . ?
Co1 N1 2.1488(11) . ?
Co1 N2 2.3407(11) . ?
Co1 N3 2.0263(11) . ?
Co1 N4 2.0210(12) . ?
Co2 O3 1.9769(10) . ?
Co2 N41 2.1411(11) . ?
Co2 N42 2.3820(11) . ?
Co2 N43 1.9924(12) . ?
Co2 N44 2.0148(11) . ?
O3 H3 0.767(19) . ?
N1 C1 1.4919(17) . ?
N1 C2 1.4905(17) . ?
N1 C4 1.4840(17) . ?
N2 C3 1.4791(17) . ?
N2 C5 1.4803(16) . ?
N2 C25 1.4837(16) . ?
N3 C6 1.3288(16) . ?
N3 C9 1.3855(16) . ?
N4 C26 1.3274(17) . ?
N4 C29 1.3864(17) . ?
N7 C6 1.3444(16) . ?
N7 C8 1.3831(17) . ?
N7 C17 1.4673(17) . ?
N27 C26 1.3416(17) . ?
N27 C28 1.3822(18) . ?
N27 C37 1.4625(18) . ?
N41 C41 1.4894(17) . ?
N41 C42 1.4931(17) . ?
N41 C44 1.4874(17) . ?
N42 C43 1.4859(17) . ?
N42 C45 1.4840(17) . ?
N42 C65 1.4821(17) . ?
N43 C46 1.3294(16) . ?
N43 C49 1.3864(17) . ?
N44 C66 1.3239(17) . ?
N44 C69 1.3878(17) . ?
N47 C46 1.3446(17) . ?
N47 C48 1.3824(17) . ?
N47 C57 1.4579(17) . ?
N67 C66 1.3496(17) . ?
N67 C68 1.3806(19) . ?
N67 C77 1.4559(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C41 1.5301(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5152(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.4905(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.3596(19) . ?
C9 H9 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.4938(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.355(2) . ?
C29 H29 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.5148(19) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.4983(18) . ?
C48 H48 0.9500 . ?
C48 C49 1.354(2) . ?
C49 H49 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.4940(18) . ?
C68 H68 0.9500 . ?
C68 C69 1.355(2) . ?
C69 H69 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
S1T O1T 1.4595(12) . ?
S1T O2T 1.426(4) . ?
S1T O3T 1.4374(17) . ?
S1T C1T 1.845(3) . ?
S1TB O1T 1.3751(18) . ?
S1TB O2TB 1.422(10) . ?
S1TB O3TB 1.416(5) . ?
S1TB C1TB 1.772(8) . ?
F1T C1T 1.317(3) . ?
F1T C1TB 1.365(8) . ?
F2T C1T 1.335(3) . ?
F2TB C1TB 1.298(13) . ?
F3T C1T 1.353(4) . ?
F3TB C1TB 1.346(9) . ?
N1S C1S 1.135(2) . ?
C1S C2S 1.451(2) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N3S C3S 1.141(2) . ?
C3S C4S 1.463(2) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C101 C102 1.4037(18) . ?
C101 C106 1.4130(18) . ?
C101 B1 1.649(2) . ?
C102 H102 0.9500 . ?
C102 C103 1.399(2) . ?
C103 H103 0.9500 . ?
C103 C104 1.385(2) . ?
C104 H104 0.9500 . ?
C104 C105 1.394(2) . ?
C105 H105 0.9500 . ?
C105 C106 1.390(2) . ?
C106 H106 0.9500 . ?
C107 C108 1.4044(18) . ?
C107 C112 1.4062(18) . ?
C107 B1 1.6428(19) . ?
C108 H108 0.9500 . ?
C108 C109 1.3959(19) . ?
C109 H109 0.9500 . ?
C109 C110 1.386(2) . ?
C110 H110 0.9500 . ?
C110 C111 1.391(2) . ?
C111 H111 0.9500 . ?
C111 C112 1.3959(19) . ?
C112 H112 0.9500 . ?
C113 C114 1.4037(18) . ?
C113 C118 1.4068(18) . ?
C113 B1 1.6487(19) . ?
C114 H114 0.9500 . ?
C114 C115 1.3968(18) . ?
C115 H115 0.9500 . ?
C115 C116 1.393(2) . ?
C116 H116 0.9500 . ?
C116 C117 1.390(2) . ?
C117 H117 0.9500 . ?
C117 C118 1.3966(18) . ?
C118 H118 0.9500 . ?
C119 C120 1.4022(18) . ?
C119 C124 1.4046(18) . ?
C119 B1 1.6422(19) . ?
C120 H120 0.9500 . ?
C120 C121 1.398(2) . ?
C121 H121 0.9500 . ?
C121 C122 1.385(2) . ?
C122 H122 0.9500 . ?
C122 C123 1.386(2) . ?
C123 H123 0.9500 . ?
C123 C124 1.3920(19) . ?
C124 H124 0.9500 . ?
C125 C126 1.4075(18) . ?
C125 C130 1.4026(19) . ?
C125 B2 1.6541(19) . ?
C126 H126 0.9500 . ?
C126 C127 1.3965(19) . ?
C127 H127 0.9500 . ?
C127 C128 1.390(2) . ?
C128 H128 0.9500 . ?
C128 C129 1.387(2) . ?
C129 H129 0.9500 . ?
C129 C130 1.401(2) . ?
C130 H130 0.9500 . ?
C131 C132 1.408(2) . ?
C131 C136 1.407(2) . ?
C131 B2 1.654(2) . ?
C132 H132 0.9500 . ?
C132 C133 1.394(2) . ?
C133 H133 0.9500 . ?
C133 C134 1.388(2) . ?
C134 H134 0.9500 . ?
C134 C135 1.387(2) . ?
C135 H135 0.9500 . ?
C135 C136 1.396(2) . ?
C136 H136 0.9500 . ?
C137 C138 1.4057(19) . ?
C137 C142 1.4076(19) . ?
C137 B2 1.648(2) . ?
C138 H138 0.9500 . ?
C138 C139 1.396(2) . ?
C139 H139 0.9500 . ?
C139 C140 1.388(2) . ?
C140 H140 0.9500 . ?
C140 C141 1.384(2) . ?
C141 H141 0.9500 . ?
C141 C142 1.395(2) . ?
C142 H142 0.9500 . ?
C143 C144 1.4058(19) . ?
C143 C148 1.4003(19) . ?
C143 B2 1.646(2) . ?
C144 H144 0.9500 . ?
C144 C145 1.389(2) . ?
C145 H145 0.9500 . ?
C145 C146 1.389(2) . ?
C146 H146 0.9500 . ?
C146 C147 1.384(2) . ?
C147 H147 0.9500 . ?
C147 C148 1.399(2) . ?
C148 H148 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C41 48.97(12) . . . . ?
Co1 N1 C2 C3 44.08(12) . . . . ?
Co1 N2 C3 C2 36.74(12) . . . . ?
Co1 N2 C5 C6 25.56(11) . . . . ?
Co1 N2 C25 C26 23.96(12) . . . . ?
Co1 N3 C6 N7 -172.61(8) . . . . ?
Co1 N3 C6 C5 9.11(16) . . . . ?
Co1 N3 C9 C8 171.12(9) . . . . ?
Co1 N4 C26 N27 -178.47(9) . . . . ?
Co1 N4 C26 C25 6.09(17) . . . . ?
Co1 N4 C29 C28 178.80(11) . . . . ?
Co2 N41 C41 C1 41.08(13) . . . . ?
Co2 N41 C42 C43 49.82(12) . . . . ?
Co2 N42 C43 C42 36.02(12) . . . . ?
Co2 N42 C45 C46 18.45(12) . . . . ?
Co2 N42 C65 C66 11.99(13) . . . . ?
Co2 N43 C46 N47 177.60(8) . . . . ?
Co2 N43 C46 C45 5.74(17) . . . . ?
Co2 N43 C49 C48 -176.50(10) . . . . ?
Co2 N44 C66 N67 173.52(9) . . . . ?
Co2 N44 C66 C65 -5.31(17) . . . . ?
Co2 N44 C69 C68 -172.82(10) . . . . ?
N1 C1 C41 N41 -125.81(12) . . . . ?
N1 C2 C3 N2 -55.92(15) . . . . ?
N2 C5 C6 N3 -24.70(16) . . . . ?
N2 C5 C6 N7 157.34(12) . . . . ?
N2 C25 C26 N4 -22.16(17) . . . . ?
N2 C25 C26 N27 163.10(12) . . . . ?
N7 C8 C9 N3 0.24(15) . . . . ?
N27 C28 C29 N4 -0.56(17) . . . . ?
N41 C42 C43 N42 -60.15(14) . . . . ?
N42 C45 C46 N43 -17.82(17) . . . . ?
N42 C45 C46 N47 171.61(12) . . . . ?
N42 C65 C66 N44 -6.04(18) . . . . ?
N42 C65 C66 N67 175.31(12) . . . . ?
N47 C48 C49 N43 -0.33(15) . . . . ?
N67 C68 C69 N44 0.41(16) . . . . ?
C1 N1 C2 C3 167.37(11) . . . . ?
C2 N1 C1 C41 -72.40(13) . . . . ?
C3 N2 C5 C6 142.51(11) . . . . ?
C3 N2 C25 C26 -91.76(12) . . . . ?
C4 N1 C1 C41 168.00(11) . . . . ?
C4 N1 C2 C3 -74.31(14) . . . . ?
C5 N2 C3 C2 -82.07(13) . . . . ?
C5 N2 C25 C26 143.17(11) . . . . ?
C6 N3 C9 C8 -0.37(14) . . . . ?
C6 N7 C8 C9 -0.03(14) . . . . ?
C8 N7 C6 N3 -0.21(14) . . . . ?
C8 N7 C6 C5 177.94(12) . . . . ?
C9 N3 C6 N7 0.36(14) . . . . ?
C9 N3 C6 C5 -177.92(11) . . . . ?
C17 N7 C6 N3 -178.81(12) . . . . ?
C17 N7 C6 C5 -0.7(2) . . . . ?
C17 N7 C8 C9 178.60(12) . . . . ?
C25 N2 C3 C2 153.37(11) . . . . ?
C25 N2 C5 C6 -92.68(12) . . . . ?
C26 N4 C29 C28 -0.01(16) . . . . ?
C26 N27 C28 C29 0.91(17) . . . . ?
C28 N27 C26 N4 -0.96(16) . . . . ?
C28 N27 C26 C25 174.31(13) . . . . ?
C29 N4 C26 N27 0.60(15) . . . . ?
C29 N4 C26 C25 -174.84(12) . . . . ?
C37 N27 C26 N4 179.03(13) . . . . ?
C37 N27 C26 C25 -5.7(2) . . . . ?
C37 N27 C28 C29 -179.07(14) . . . . ?
C41 N41 C42 C43 175.05(11) . . . . ?
C42 N41 C41 C1 -79.57(13) . . . . ?
C43 N42 C45 C46 -95.46(13) . . . . ?
C43 N42 C65 C66 126.52(12) . . . . ?
C44 N41 C41 C1 162.14(11) . . . . ?
C44 N41 C42 C43 -68.61(14) . . . . ?
C45 N42 C43 C42 152.16(11) . . . . ?
C45 N42 C65 C66 -107.80(12) . . . . ?
C46 N43 C49 C48 -0.20(15) . . . . ?
C46 N47 C48 C49 0.74(15) . . . . ?
C48 N47 C46 N43 -0.91(15) . . . . ?
C48 N47 C46 C45 170.62(13) . . . . ?
C49 N43 C46 N47 0.69(15) . . . . ?
C49 N43 C46 C45 -171.17(12) . . . . ?
C57 N47 C46 N43 -178.16(13) . . . . ?
C57 N47 C46 C45 -6.6(2) . . . . ?
C57 N47 C48 C49 178.07(13) . . . . ?
C65 N42 C43 C42 -81.80(13) . . . . ?
C65 N42 C45 C46 139.22(11) . . . . ?
C66 N44 C69 C68 -0.02(16) . . . . ?
C66 N67 C68 C69 -0.64(16) . . . . ?
C68 N67 C66 N44 0.66(15) . . . . ?
C68 N67 C66 C65 179.44(13) . . . . ?
C69 N44 C66 N67 -0.40(15) . . . . ?
C69 N44 C66 C65 -179.23(12) . . . . ?
C77 N67 C66 N44 -178.22(13) . . . . ?
C77 N67 C66 C65 0.6(2) . . . . ?
C77 N67 C68 C69 178.26(13) . . . . ?
O1T S1T C1T F1T -175.59(17) . . . . ?
O1T S1T C1T F2T 65.4(2) . . . . ?
O1T S1T C1T F3T -53.3(3) . . . . ?
O1T S1TB C1TB F1T -175.8(4) . . . . ?
O1T S1TB C1TB F2TB 66.0(6) . . . . ?
O1T S1TB C1TB F3TB -59.2(6) . . . . ?
O2T S1T C1T F1T 61.8(3) . . . . ?
O2T S1T C1T F2T -57.3(3) . . . . ?
O2T S1T C1T F3T -176.0(3) . . . . ?
O2TB S1TB C1TB F1T -55.9(7) . . . . ?
O2TB S1TB C1TB F2TB -174.1(7) . . . . ?
O2TB S1TB C1TB F3TB 60.7(7) . . . . ?
O3T S1T C1T F1T -57.6(2) . . . . ?
O3T S1T C1T F2T -176.62(18) . . . . ?
O3T S1T C1T F3T 64.7(3) . . . . ?
O3TB S1TB C1TB F1T 65.3(5) . . . . ?
O3TB S1TB C1TB F2TB -52.9(6) . . . . ?
O3TB S1TB C1TB F3TB -178.1(5) . . . . ?
C101 C102 C103 C104 -0.2(2) . . . . ?
C102 C101 C106 C105 0.08(19) . . . . ?
C102 C101 B1 C107 -122.43(13) . . . . ?
C102 C101 B1 C113 -6.29(18) . . . . ?
C102 C101 B1 C119 116.16(13) . . . . ?
C102 C103 C104 C105 0.1(2) . . . . ?
C103 C104 C105 C106 0.1(2) . . . . ?
C104 C105 C106 C101 -0.2(2) . . . . ?
C106 C101 C102 C103 0.13(19) . . . . ?
C106 C101 B1 C107 61.13(15) . . . . ?
C106 C101 B1 C113 177.27(11) . . . . ?
C106 C101 B1 C119 -60.28(14) . . . . ?
C107 C108 C109 C110 -0.1(2) . . . . ?
C108 C107 C112 C111 0.30(19) . . . . ?
C108 C107 B1 C101 18.43(16) . . . . ?
C108 C107 B1 C113 -104.37(13) . . . . ?
C108 C107 B1 C119 135.44(12) . . . . ?
C108 C109 C110 C111 0.5(2) . . . . ?
C109 C110 C111 C112 -0.5(2) . . . . ?
C110 C111 C112 C107 0.1(2) . . . . ?
C112 C107 C108 C109 -0.30(18) . . . . ?
C112 C107 B1 C101 -166.96(11) . . . . ?
C112 C107 B1 C113 70.23(14) . . . . ?
C112 C107 B1 C119 -49.96(15) . . . . ?
C113 C114 C115 C116 0.5(2) . . . . ?
C114 C113 C118 C117 -0.89(19) . . . . ?
C114 C113 B1 C101 141.51(12) . . . . ?
C114 C113 B1 C107 -98.22(13) . . . . ?
C114 C113 B1 C119 22.59(17) . . . . ?
C114 C115 C116 C117 -0.8(2) . . . . ?
C115 C116 C117 C118 0.2(2) . . . . ?
C116 C117 C118 C113 0.7(2) . . . . ?
C118 C113 C114 C115 0.30(19) . . . . ?
C118 C113 B1 C101 -46.39(16) . . . . ?
C118 C113 B1 C107 73.88(14) . . . . ?
C118 C113 B1 C119 -165.31(12) . . . . ?
C119 C120 C121 C122 -0.3(2) . . . . ?
C120 C119 C124 C123 -0.30(19) . . . . ?
C120 C119 B1 C101 99.79(14) . . . . ?
C120 C119 B1 C107 -20.48(18) . . . . ?
C120 C119 B1 C113 -135.88(13) . . . . ?
C120 C121 C122 C123 0.0(2) . . . . ?
C121 C122 C123 C124 0.1(2) . . . . ?
C122 C123 C124 C119 0.0(2) . . . . ?
C124 C119 C120 C121 0.4(2) . . . . ?
C124 C119 B1 C101 -73.62(14) . . . . ?
C124 C119 B1 C107 166.11(11) . . . . ?
C124 C119 B1 C113 50.71(16) . . . . ?
B1 C101 C102 C103 -176.43(13) . . . . ?
B1 C101 C106 C105 176.91(12) . . . . ?
B1 C107 C108 C109 174.60(12) . . . . ?
B1 C107 C112 C111 -174.71(12) . . . . ?
B1 C113 C114 C115 172.92(12) . . . . ?
B1 C113 C118 C117 -173.56(12) . . . . ?
B1 C119 C120 C121 -173.30(13) . . . . ?
B1 C119 C124 C123 173.65(12) . . . . ?
C125 C126 C127 C128 0.8(2) . . . . ?
C126 C125 C130 C129 -1.4(2) . . . . ?
C126 C125 B2 C131 158.72(12) . . . . ?
C126 C125 B2 C137 38.16(16) . . . . ?
C126 C125 B2 C143 -81.63(15) . . . . ?
C126 C127 C128 C129 -1.2(2) . . . . ?
C127 C128 C129 C130 0.2(2) . . . . ?
C128 C129 C130 C125 1.1(2) . . . . ?
C130 C125 C126 C127 0.5(2) . . . . ?
C130 C125 B2 C131 -24.28(17) . . . . ?
C130 C125 B2 C137 -144.84(13) . . . . ?
C130 C125 B2 C143 95.37(15) . . . . ?
C131 C132 C133 C134 -1.7(2) . . . . ?
C132 C131 C136 C135 -1.2(2) . . . . ?
C132 C131 B2 C125 87.77(14) . . . . ?
C132 C131 B2 C137 -152.95(12) . . . . ?
C132 C131 B2 C143 -30.96(17) . . . . ?
C132 C133 C134 C135 0.0(2) . . . . ?
C133 C134 C135 C136 1.0(2) . . . . ?
C134 C135 C136 C131 -0.3(2) . . . . ?
C136 C131 C132 C133 2.2(2) . . . . ?
C136 C131 B2 C125 -84.57(15) . . . . ?
C136 C131 B2 C137 34.71(17) . . . . ?
C136 C131 B2 C143 156.70(12) . . . . ?
C137 C138 C139 C140 0.2(2) . . . . ?
C138 C137 C142 C141 -0.2(2) . . . . ?
C138 C137 B2 C125 -135.64(13) . . . . ?
C138 C137 B2 C131 106.12(14) . . . . ?
C138 C137 B2 C143 -16.29(17) . . . . ?
C138 C139 C140 C141 0.2(2) . . . . ?
C139 C140 C141 C142 -0.6(2) . . . . ?
C140 C141 C142 C137 0.6(2) . . . . ?
C142 C137 C138 C139 -0.2(2) . . . . ?
C142 C137 B2 C125 43.85(16) . . . . ?
C142 C137 B2 C131 -74.40(15) . . . . ?
C142 C137 B2 C143 163.19(12) . . . . ?
C143 C144 C145 C146 -2.6(2) . . . . ?
C144 C143 C148 C147 2.5(2) . . . . ?
C144 C143 B2 C125 -164.36(12) . . . . ?
C144 C143 B2 C131 -46.60(16) . . . . ?
C144 C143 B2 C137 76.22(15) . . . . ?
C144 C145 C146 C147 2.4(2) . . . . ?
C145 C146 C147 C148 0.1(2) . . . . ?
C146 C147 C148 C143 -2.7(2) . . . . ?
C148 C143 C144 C145 0.1(2) . . . . ?
C148 C143 B2 C125 17.07(17) . . . . ?
C148 C143 B2 C131 134.83(13) . . . . ?
C148 C143 B2 C137 -102.35(14) . . . . ?
B2 C125 C126 C127 177.70(12) . . . . ?
B2 C125 C130 C129 -178.60(13) . . . . ?
B2 C131 C132 C133 -170.73(13) . . . . ?
B2 C131 C136 C135 171.65(13) . . . . ?
B2 C137 C138 C139 179.30(13) . . . . ?
B2 C137 C142 C141 -179.73(13) . . . . ?
B2 C143 C144 C145 -178.55(13) . . . . ?
B2 C143 C148 C147 -178.86(13) . . . . ?
