#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:05:43 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267103 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/28/7242865.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_7242865
loop_
_publ_author_name
'Yu, Yanan'
'Wang, Zhao'
'Li, Ziping'
'Hang, Xinxin'
'Bi, Yanfeng'
_publ_section_title
;
 Assembly of {Co14} nanoclusters from adenine-modified
 Co4-thiacalix[4]arene units
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4382
_journal_page_last               4388
_journal_paper_doi               10.1039/D1CE00440A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C116 H88 Co14 N30 O31 S12'
_chemical_formula_weight         3607.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-03-06 deposited with the CCDC.	2021-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                96.052(4)
_cell_angle_beta                 95.278(4)
_cell_angle_gamma                108.469(3)
_cell_formula_units_Z            2
_cell_length_a                   15.8696(18)
_cell_length_b                   18.177(2)
_cell_length_c                   33.267(4)
_cell_measurement_reflns_used    9672
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.0961
_cell_measurement_theta_min      2.1586
_cell_volume                     8970.9(18)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_unetI/netI     0.1038
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            112200
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.381
_diffrn_reflns_theta_max         24.381
_diffrn_reflns_theta_min         2.159
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       Block
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.824
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1823
_refine_ls_number_reflns         29038
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0623
_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)+(0.1028P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17527
_reflns_number_total             29038
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00440a2.cif
_cod_data_source_block           Co14_3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7242862--7242865.cif.
;
_cod_original_cell_volume        8970.7(17)
_cod_database_code               7242865
_shelx_shelxl_version_number     2017/1
_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'
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 0.12043(5) 0.53496(5) 0.15694(3) 0.0315(2) Uani 1 1 d . . . . .
Co2 Co 0.05508(6) 0.67424(5) 0.18259(2) 0.0325(2) Uani 1 1 d . . . . .
Co3 Co 0.21905(6) 0.77951(5) 0.14584(3) 0.0353(2) Uani 1 1 d . . . . .
Co4 Co 0.27793(5) 0.64181(5) 0.11820(3) 0.0351(2) Uani 1 1 d . . . . .
Co5 Co 0.78624(6) 0.92108(5) 0.11538(3) 0.0376(2) Uani 1 1 d . . . . .
Co6 Co 0.72203(6) 1.05808(5) 0.14653(3) 0.0402(2) Uani 1 1 d . . . . .
Co7 Co 0.75620(5) 1.01308(5) 0.23356(3) 0.0362(2) Uani 1 1 d . . . . .
Co8 Co 0.82660(6) 0.88265(5) 0.20392(3) 0.0372(2) Uani 1 1 d . . . . .
Co9 Co 0.49988(7) 0.60963(6) 0.35972(3) 0.0463(3) Uani 1 1 d . . . . .
Co10 Co 0.44330(7) 0.74784(6) 0.39048(3) 0.0495(3) Uani 1 1 d . . . . .
Co11 Co 0.63706(8) 0.82596(6) 0.43541(3) 0.0578(3) Uani 1 1 d . . . . .
Co12 Co 0.69427(7) 0.68350(6) 0.40640(3) 0.0546(3) Uani 1 1 d . . . . .
Co13 Co 0.41015(6) 1.00756(5) 0.29551(3) 0.0349(2) Uani 1 1 d . . . . .
Co14 Co 0.58620(5) 0.54895(5) 0.18911(2) 0.0285(2) Uani 1 1 d . . . . .
S1 S 0.00705(10) 0.41780(9) 0.10909(5) 0.0349(4) Uani 1 1 d . . . . .
S2 S -0.10239(11) 0.66805(9) 0.15178(5) 0.0357(4) Uani 1 1 d . . . . .
S3 S 0.18272(12) 0.85723(9) 0.08847(5) 0.0398(4) Uani 1 1 d . . . . .
S4 S 0.28214(11) 0.60364(9) 0.04036(5) 0.0397(4) Uani 1 1 d . . . . .
S5 S 0.92386(12) 0.95821(9) 0.07417(5) 0.0429(4) Uani 1 1 d . . . . .
S6 S 0.80959(13) 1.19749(10) 0.13402(6) 0.0495(5) Uani 1 1 d . . . . .
S7 S 0.86311(12) 1.12737(10) 0.28872(5) 0.0438(4) Uani 1 1 d . . . . .
S8 S 0.98924(12) 0.89573(10) 0.22990(6) 0.0458(5) Uani 1 1 d . . . . .
S9 S 0.40755(14) 0.47096(12) 0.37609(6) 0.0553(5) Uani 1 1 d . . . . .
S10 S 0.31264(16) 0.72173(14) 0.43513(7) 0.0686(6) Uani 1 1 d . . . . .
S11 S 0.6517(2) 0.86495(15) 0.51435(7) 0.0858(8) Uani 1 1 d . U . . .
S12 S 0.74420(15) 0.60913(13) 0.46032(6) 0.0639(6) Uani 1 1 d . . . . .
O29 O 0.2006(3) 0.6638(2) 0.17338(12) 0.0345(10) Uani 1 1 d . . . . .
O30 O 0.7214(3) 0.9408(2) 0.17132(12) 0.0373(10) Uani 1 1 d . . . . .
O31 O 0.5841(3) 0.7383(2) 0.37882(13) 0.0455(12) Uani 1 1 d . . . . .
O1 O 0.0257(3) 0.5824(2) 0.13789(12) 0.0315(10) Uani 1 1 d . . . . .
O2 O 0.0881(3) 0.7578(2) 0.14705(12) 0.0349(10) Uani 1 1 d . . . . .
O3 O 0.2087(3) 0.7051(2) 0.09355(12) 0.0315(10) Uani 1 1 d . . . . .
O4 O 0.1760(3) 0.5426(2) 0.10595(12) 0.0335(10) Uani 1 1 d . . . . .
O5 O 0.8320(3) 1.0400(2) 0.12772(13) 0.0401(11) Uani 1 1 d . . . . .
O6 O 0.7830(3) 1.1037(2) 0.20263(13) 0.0414(11) Uani 1 1 d . . . . .
O7 O 0.8746(3) 0.9956(2) 0.23036(12) 0.0323(10) Uani 1 1 d . . . . .
O8 O 0.8796(3) 0.8999(2) 0.15249(13) 0.0373(10) Uani 1 1 d . . . . .
O9 O 0.4311(3) 0.6386(3) 0.40443(13) 0.0511(13) Uani 1 1 d . . . . .
O10 O 0.5094(4) 0.8041(3) 0.44453(14) 0.0622(14) Uani 1 1 d . . . . .
O11 O 0.6538(4) 0.7293(3) 0.45663(13) 0.0659(15) Uani 1 1 d . . . . .
O12 O 0.5904(3) 0.5852(3) 0.39686(13) 0.0510(12) Uani 1 1 d . . . . .
O13 O 0.0649(3) 0.5082(3) 0.20949(14) 0.0519(13) Uani 1 1 d . . . . .
O14 O -0.0027(3) 0.5967(2) 0.22154(13) 0.0412(11) Uani 1 1 d . . . . .
O15 O 0.3528(3) 0.8318(3) 0.14490(15) 0.0576(14) Uani 1 1 d . . . . .
O16 O 0.3950(3) 0.7313(3) 0.12245(16) 0.0565(14) Uani 1 1 d . . . . .
O17 O 0.6986(3) 0.9262(3) 0.06694(15) 0.0611(14) Uani 1 1 d . . . . .
O18 O 0.6514(4) 1.0244(3) 0.09043(16) 0.0635(15) Uani 1 1 d . . . . .
O19 O 0.7219(3) 0.9378(3) 0.27540(16) 0.0641(16) Uani 1 1 d . . . . .
O20 O 0.7836(3) 0.8474(3) 0.25688(14) 0.0520(13) Uani 1 1 d . . . . .
O21 O 0.4009(4) 0.6063(4) 0.31452(15) 0.0691(16) Uani 1 1 d . . . . .
O22 O 0.3561(4) 0.7057(3) 0.33831(17) 0.0670(15) Uani 1 1 d . . . . .
O23 O 0.7782(5) 0.8715(4) 0.4352(2) 0.126(3) Uani 1 1 d . . . . .
O24 O 0.8141(4) 0.7779(4) 0.4170(2) 0.107(2) Uani 1 1 d . . . . .
O25 O 0.4107(4) 1.1142(3) 0.30742(18) 0.0778(18) Uani 1 1 d . . . . .
O26 O 0.3161(5) 1.0804(4) 0.3512(2) 0.103(2) Uani 1 1 d . . . . .
O27 O 0.6112(5) 0.4508(3) 0.1855(2) 0.091(2) Uani 1 1 d . . . . .
O28 O 0.5555(5) 0.4285(4) 0.1215(2) 0.099(2) Uani 1 1 d . . . . .
N1 N 0.2229(3) 0.4907(3) 0.17746(16) 0.0370(13) Uani 1 1 d . . . . .
N2 N 0.3456(3) 0.5865(3) 0.15333(16) 0.0367(13) Uani 1 1 d . . . . .
N3 N 0.4576(3) 0.5415(3) 0.17530(15) 0.0336(12) Uani 1 1 d . . . . .
N4 N 0.2673(4) 0.3928(3) 0.2091(2) 0.0577(18) Uani 1 1 d . . . . .
N5 N 0.4100(4) 0.3879(4) 0.2153(2) 0.077(2) Uani 1 1 d . . . . .
H5A H 0.390061 0.345858 0.226146 0.092 Uiso 1 1 calc R U . . .
H5B H 0.465800 0.405811 0.212375 0.092 Uiso 1 1 calc R U . . .
N6 N 0.1109(3) 0.7579(3) 0.23478(15) 0.0346(13) Uani 1 1 d . . . . .
N7 N 0.1090(4) 0.8044(3) 0.30486(17) 0.0474(15) Uani 1 1 d . . . . .
N8 N 0.3049(3) 0.9256(3) 0.26235(15) 0.0357(13) Uani 1 1 d . . . . .
N9 N 0.2385(3) 0.8370(3) 0.20602(15) 0.0358(13) Uani 1 1 d . . . . .
N10 N 0.2132(4) 0.9142(4) 0.34152(17) 0.0600(18) Uani 1 1 d . . . . .
H10A H 0.183232 0.905679 0.361812 0.072 Uiso 1 1 calc R U . . .
H10B H 0.261256 0.954021 0.343868 0.072 Uiso 1 1 calc R U . . .
N11 N 0.7162(4) 0.7988(3) 0.10565(16) 0.0399(14) Uani 1 1 d . . . . .
N12 N 0.7417(3) 0.7738(3) 0.17557(15) 0.0320(12) Uani 1 1 d . . . . .
N13 N 0.6579(3) 0.6452(3) 0.16735(15) 0.0313(12) Uani 1 1 d . . . . .
N14 N 0.6244(4) 0.6837(3) 0.06022(17) 0.0575(17) Uani 1 1 d . . . . .
N15 N 0.5663(4) 0.5611(3) 0.07974(18) 0.0640(19) Uani 1 1 d . . . . .
H15A H 0.542741 0.543404 0.054853 0.077 Uiso 1 1 calc R U . . .
H15B H 0.558789 0.530086 0.097896 0.077 Uiso 1 1 calc R U . . .
N16 N 0.6068(3) 1.0697(3) 0.16857(16) 0.0405(14) Uani 1 1 d . . . . .
N17 N 0.4796(4) 1.1157(4) 0.16317(19) 0.0596(18) Uani 1 1 d . . . . .
N18 N 0.5047(3) 1.0294(3) 0.25807(16) 0.0376(13) Uani 1 1 d . . . . .
N19 N 0.6262(3) 1.0173(3) 0.23107(16) 0.0386(13) Uani 1 1 d . . . . .
N20 N 0.3912(4) 1.1163(4) 0.2152(2) 0.071(2) Uani 1 1 d . . . . .
H20A H 0.361570 1.139215 0.201035 0.085 Uiso 1 1 calc R U . . .
H20B H 0.377322 1.105375 0.238766 0.085 Uiso 1 1 calc R U . . .
N21 N 0.5775(3) 0.6038(3) 0.31328(15) 0.0391(13) Uani 1 1 d . . . . .
N22 N 0.6122(3) 0.5757(3) 0.25017(15) 0.0352(13) Uani 1 1 d . . . . .
N23 N 0.8416(4) 0.6358(4) 0.3069(2) 0.0589(17) Uani 1 1 d . . . . .
N24 N 0.7300(4) 0.6471(3) 0.34972(17) 0.0497(15) Uani 1 1 d . . . . .
N25 N 0.8082(4) 0.5876(4) 0.23872(18) 0.0552(17) Uani 1 1 d . . . . .
H25A H 0.863903 0.593087 0.238093 0.066 Uiso 1 1 calc R U . . .
H25B H 0.770512 0.569273 0.216875 0.066 Uiso 1 1 calc R U . . .
N26 N 0.4751(4) 0.8569(3) 0.36938(17) 0.0488(15) Uani 1 1 d . . . . .
N27 N 0.6246(4) 0.9224(3) 0.40606(18) 0.0546(16) Uani 1 1 d . . . . .
N28 N 0.6878(5) 1.0570(4) 0.3950(2) 0.0688(19) Uani 1 1 d . . . . .
N29 N 0.4599(4) 0.9577(3) 0.33927(16) 0.0433(14) Uani 1 1 d . . . . .
N30 N 0.6096(5) 1.1185(4) 0.35647(19) 0.070(2) Uani 1 1 d . . . . .
H30A H 0.654642 1.161056 0.362584 0.084 Uiso 1 1 calc R U . . .
H30B H 0.562698 1.118004 0.341105 0.084 Uiso 1 1 calc R U . . .
C1 C -0.0591(4) 0.5381(3) 0.12585(17) 0.0293(14) Uani 1 1 d . . . . .
C2 C -0.1281(4) 0.5692(3) 0.12814(18) 0.0319(15) Uani 1 1 d . . . . .
C3 C -0.2156(4) 0.5227(4) 0.1153(2) 0.0414(17) Uani 1 1 d . . . . .
H3 H -0.261592 0.543773 0.117427 0.050 Uiso 1 1 calc R U . . .
C4 C -0.2357(5) 0.4448(4) 0.0993(2) 0.0513(19) Uani 1 1 d . . . . .
H4 H -0.294698 0.414227 0.089740 0.062 Uiso 1 1 calc R U . . .
C5 C -0.1684(4) 0.4130(4) 0.0974(2) 0.0424(17) Uani 1 1 d . . . . .
H5 H -0.182226 0.360091 0.087753 0.051 Uiso 1 1 calc R U . . .
C6 C -0.0808(4) 0.4587(3) 0.10976(18) 0.0313(15) Uani 1 1 d . . . . .
C7 C 0.0323(4) 0.7596(3) 0.11509(18) 0.0269(14) Uani 1 1 d . . . . .
C8 C 0.0651(4) 0.8041(3) 0.08464(19) 0.0332(15) Uani 1 1 d . . . . .
C9 C 0.0079(5) 0.8069(4) 0.0520(2) 0.0433(17) Uani 1 1 d . . . . .
H9 H 0.030989 0.836004 0.031786 0.052 Uiso 1 1 calc R U . . .
C10 C -0.0835(5) 0.7676(4) 0.0482(2) 0.0468(18) Uani 1 1 d . . . . .
H10 H -0.121651 0.769898 0.025729 0.056 Uiso 1 1 calc R U . . .
C11 C -0.1157(5) 0.7255(4) 0.0784(2) 0.0435(17) Uani 1 1 d . . . . .
H11 H -0.176946 0.699246 0.076598 0.052 Uiso 1 1 calc R U . . .
C12 C -0.0589(4) 0.7211(3) 0.11156(19) 0.0311(15) Uani 1 1 d . . . . .
C13 C 0.2283(4) 0.7312(3) 0.05862(18) 0.0304(14) Uani 1 1 d . . . . .
C14 C 0.2625(4) 0.6912(3) 0.02920(19) 0.0337(15) Uani 1 1 d . . . . .
C15 C 0.2838(4) 0.7202(4) -0.0063(2) 0.0444(18) Uani 1 1 d . . . . .
H15 H 0.306499 0.692831 -0.025349 0.053 Uiso 1 1 calc R U . . .
C16 C 0.2718(5) 0.7895(4) -0.0141(2) 0.057(2) Uani 1 1 d . . . . .
H16 H 0.286034 0.808621 -0.038354 0.068 Uiso 1 1 calc R U . . .
C17 C 0.2393(5) 0.8300(4) 0.0137(2) 0.0463(18) Uani 1 1 d . . . . .
H17 H 0.231509 0.876826 0.008492 0.056 Uiso 1 1 calc R U . . .
C18 C 0.2178(4) 0.8017(3) 0.04970(18) 0.0344(15) Uani 1 1 d . . . . .
C19 C 0.1362(4) 0.5077(3) 0.06931(19) 0.0312(15) Uani 1 1 d . . . . .
C20 C 0.0545(4) 0.4470(3) 0.06399(18) 0.0274(14) Uani 1 1 d . . . . .
C21 C 0.0125(4) 0.4069(4) 0.0258(2) 0.0400(16) Uani 1 1 d . . . . .
H21 H -0.041536 0.366026 0.023176 0.048 Uiso 1 1 calc R U . . .
C22 C 0.0524(5) 0.4288(4) -0.0082(2) 0.0500(19) Uani 1 1 d . . . . .
H22 H 0.024614 0.402608 -0.033949 0.060 Uiso 1 1 calc R U . . .
C23 C 0.1333(5) 0.4891(4) -0.0045(2) 0.0434(17) Uani 1 1 d . . . . .
H23A H 0.160004 0.502941 -0.027583 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1743(4) 0.5288(3) 0.0339(2) 0.0337(15) Uani 1 1 d . . . . .
C25 C 0.8791(4) 1.0860(3) 0.10332(18) 0.0328(15) Uani 1 1 d . . . . .
C26 C 0.8816(5) 1.1629(4) 0.10339(19) 0.0398(16) Uani 1 1 d . . . . .
C27 C 0.9316(5) 1.2098(4) 0.0786(2) 0.054(2) Uani 1 1 d . . . . .
H27 H 0.931040 1.260787 0.078789 0.065 Uiso 1 1 calc R U . . .
C28 C 0.9820(5) 1.1830(4) 0.0540(2) 0.053(2) Uani 1 1 d . . . . .
H28 H 1.018057 1.216216 0.038349 0.064 Uiso 1 1 calc R U . . .
C29 C 0.9794(5) 1.1062(4) 0.0522(2) 0.0508(19) Uani 1 1 d . . . . .
H29 H 1.012357 1.087307 0.034477 0.061 Uiso 1 1 calc R U . . .
C30 C 0.9287(4) 1.0570(4) 0.07623(19) 0.0370(16) Uani 1 1 d . . . . .
C31 C 0.8480(4) 1.1710(4) 0.2126(2) 0.0347(16) Uani 1 1 d . . . . .
C32 C 0.8961(4) 1.1935(4) 0.2521(2) 0.0395(16) Uani 1 1 d . . . . .
C33 C 0.9646(5) 1.2641(4) 0.2624(2) 0.058(2) Uani 1 1 d . . . . .
H33 H 0.996088 1.277925 0.288520 0.069 Uiso 1 1 calc R U . . .
C34 C 0.9857(6) 1.3131(5) 0.2341(3) 0.073(3) Uani 1 1 d . . . . .
H34 H 1.032060 1.360593 0.241233 0.087 Uiso 1 1 calc R U . . .
C35 C 0.9403(6) 1.2944(4) 0.1954(3) 0.061(2) Uani 1 1 d . . . . .
H35 H 0.955775 1.329114 0.176548 0.074 Uiso 1 1 calc R U . . .
C36 C 0.8716(5) 1.2237(4) 0.1843(2) 0.0438(18) Uani 1 1 d . . . . .
C37 C 0.9390(4) 1.0195(4) 0.26110(19) 0.0330(15) Uani 1 1 d . . . . .
C38 C 1.0051(5) 0.9830(4) 0.2654(2) 0.0457(18) Uani 1 1 d . . . . .
C39 C 1.0767(6) 1.0094(5) 0.2959(3) 0.071(2) Uani 1 1 d . . . . .
H39 H 1.119412 0.984262 0.297762 0.085 Uiso 1 1 calc R U . . .
C40 C 1.0841(6) 1.0746(6) 0.3239(3) 0.086(3) Uani 1 1 d . . . . .
H40 H 1.133017 1.093896 0.344284 0.103 Uiso 1 1 calc R U . . .
C41 C 1.0207(6) 1.1103(5) 0.3220(2) 0.069(2) Uani 1 1 d . . . . .
H41 H 1.024827 1.152267 0.341524 0.083 Uiso 1 1 calc R U . . .
C42 C 0.9503(5) 1.0838(4) 0.2907(2) 0.0463(18) Uani 1 1 d . . . . .
C43 C 0.9659(4) 0.9319(3) 0.15236(19) 0.0350(16) Uani 1 1 d . . . . .
C44 C 1.0009(4) 0.9642(3) 0.11788(19) 0.0362(16) Uani 1 1 d . . . . .
C45 C 1.0933(5) 0.9976(4) 0.1180(2) 0.051(2) Uani 1 1 d . . . . .
H45 H 1.115138 1.017951 0.095062 0.062 Uiso 1 1 calc R U . . .
C46 C 1.1514(5) 1.0007(4) 0.1512(3) 0.054(2) Uani 1 1 d . . . . .
H46 H 1.212605 1.024102 0.150944 0.065 Uiso 1 1 calc R U . . .
C47 C 1.1213(5) 0.9699(4) 0.1853(2) 0.0493(19) Uani 1 1 d . . . . .
H47 H 1.161721 0.971890 0.207797 0.059 Uiso 1 1 calc R U . . .
C48 C 1.0285(4) 0.9353(4) 0.1856(2) 0.0417(17) Uani 1 1 d . . . . .
C49 C 0.3517(5) 0.5901(5) 0.4090(2) 0.0503(19) Uani 1 1 d . . . . .
C50 C 0.2869(6) 0.6181(5) 0.4250(2) 0.063(2) Uani 1 1 d . . . . .
C51 C 0.2037(7) 0.5670(6) 0.4298(3) 0.089(3) Uani 1 1 d . . . . .
H51 H 0.162161 0.586722 0.440840 0.107 Uiso 1 1 calc R U . . .
C52 C 0.1818(7) 0.4872(6) 0.4184(4) 0.106(4) Uani 1 1 d . . . . .
H52 H 0.125348 0.453574 0.421158 0.127 Uiso 1 1 calc R U . . .
C53 C 0.2462(6) 0.4569(6) 0.4025(3) 0.082(3) Uani 1 1 d . . . . .
H53 H 0.232047 0.403260 0.394843 0.098 Uiso 1 1 calc R U . . .
C54 C 0.3291(5) 0.5069(5) 0.3983(2) 0.055(2) Uani 1 1 d . . . . .
C55 C 0.4768(4) 0.7882(3) 0.48021(13) 0.062(2) Uani 1 1 d G . . . .
C56 C 0.5360(4) 0.8137(3) 0.51622(19) 0.077(3) Uani 1 1 d G . . . .
C57 C 0.5050(5) 0.7995(4) 0.55334(14) 0.121(5) Uani 1 1 d G . . . .
H57 H 0.544550 0.816525 0.577432 0.145 Uiso 1 1 calc R U . . .
C58 C 0.4147(6) 0.7598(4) 0.55444(15) 0.137(6) Uani 1 1 d G . . . .
H58 H 0.393979 0.750301 0.579267 0.164 Uiso 1 1 calc R U . . .
C59 C 0.3556(4) 0.7343(4) 0.5184(2) 0.095(3) Uani 1 1 d G . . . .
H59 H 0.295223 0.707750 0.519157 0.114 Uiso 1 1 calc R U . . .
C60 C 0.3866(4) 0.7485(3) 0.48131(15) 0.069(2) Uani 1 1 d G . . . .
C61 C 0.6980(6) 0.7353(5) 0.4935(2) 0.064(2) Uani 1 1 d . . . . .
C62 C 0.7435(5) 0.6822(5) 0.5009(2) 0.059(2) Uani 1 1 d . . . . .
C63 C 0.7969(6) 0.6916(5) 0.5376(2) 0.074(3) Uani 1 1 d . . . . .
H63 H 0.828929 0.657648 0.542004 0.089 Uiso 1 1 calc R U . . .
C64 C 0.8022(7) 0.7528(6) 0.5680(3) 0.092(3) Uani 1 1 d . . . . .
H64 H 0.836936 0.758833 0.593011 0.110 Uiso 1 1 calc R U . . .
C65 C 0.7575(7) 0.8029(6) 0.5614(2) 0.083(3) Uani 1 1 d . . . . .
H65 H 0.762732 0.843976 0.581744 0.100 Uiso 1 1 calc R U . . .
C66 C 0.7034(6) 0.7942(5) 0.5246(2) 0.069(2) Uani 1 1 d . . . . .
C67 C 0.5718(5) 0.5354(4) 0.4230(2) 0.0458(18) Uani 1 1 d . . . . .
C68 C 0.4892(5) 0.4763(4) 0.4189(2) 0.053(2) Uani 1 1 d . . . . .
C69 C 0.4692(6) 0.4198(5) 0.4456(3) 0.065(2) Uani 1 1 d . . . . .
H69 H 0.413901 0.380189 0.441523 0.078 Uiso 1 1 calc R U . . .
C70 C 0.5318(7) 0.4239(5) 0.4773(3) 0.077(3) Uani 1 1 d . . . . .
H70 H 0.518370 0.388477 0.495966 0.092 Uiso 1 1 calc R U . . .
C71 C 0.6162(7) 0.4813(5) 0.4819(2) 0.066(2) Uani 1 1 d . . . . .
H71 H 0.659709 0.482426 0.502834 0.079 Uiso 1 1 calc R U . . .
C72 C 0.6358(6) 0.5368(4) 0.4555(2) 0.058(2) Uani 1 1 d . . . . .
C73 C 0.3117(4) 0.5215(3) 0.17219(18) 0.0324(15) Uani 1 1 d . . . . .
C74 C 0.4329(4) 0.5939(4) 0.1565(2) 0.0388(16) Uani 1 1 d . . . . .
H74 H 0.474009 0.633776 0.146159 0.047 Uiso 1 1 calc R U . . .
C75 C 0.3769(4) 0.4942(3) 0.18521(19) 0.0319(15) Uani 1 1 d . . . . .
C76 C 0.3535(5) 0.4261(4) 0.2030(2) 0.053(2) Uani 1 1 d . . . . .
C77 C 0.2095(5) 0.4272(4) 0.1965(2) 0.055(2) Uani 1 1 d . . . . .
H77 H 0.150975 0.403845 0.201561 0.066 Uiso 1 1 calc R U . . .
C78 C 0.0776(5) 0.7555(4) 0.2705(2) 0.0443(17) Uani 1 1 d . . . . .
H78 H 0.025552 0.713823 0.271104 0.053 Uiso 1 1 calc R U . . .
C79 C 0.1850(5) 0.8657(4) 0.3064(2) 0.0431(17) Uani 1 1 d . . . . .
C80 C 0.2256(4) 0.8727(3) 0.27081(19) 0.0335(15) Uani 1 1 d . . . . .
C81 C 0.3063(4) 0.9003(4) 0.2231(2) 0.0412(17) Uani 1 1 d . . . . .
H81 H 0.351883 0.925595 0.208656 0.049 Uiso 1 1 calc R U . . .
C82 C 0.1875(4) 0.8197(4) 0.23662(19) 0.0330(15) Uani 1 1 d . . . . .
C83 C 0.7065(4) 0.7516(3) 0.13557(19) 0.0309(15) Uani 1 1 d . . . . .
C84 C 0.7096(4) 0.7087(3) 0.19250(19) 0.0320(15) Uani 1 1 d . . . . .
H84 H 0.722527 0.707802 0.220247 0.038 Uiso 1 1 calc R U . . .
C85 C 0.6552(4) 0.6733(4) 0.12994(19) 0.0344(15) Uani 1 1 d . . . . .
C86 C 0.6149(5) 0.6375(4) 0.0903(2) 0.0489(19) Uani 1 1 d . . . . .
C87 C 0.6732(5) 0.7602(4) 0.0699(2) 0.0511(19) Uani 1 1 d . . . . .
H87 H 0.677250 0.789755 0.048506 0.061 Uiso 1 1 calc R U . . .
C88 C 0.5491(5) 1.0999(5) 0.1502(2) 0.057(2) Uani 1 1 d . . . . .
H88 H 0.559705 1.111538 0.124144 0.068 Uiso 1 1 calc R U . . .
C89 C 0.4595(4) 1.0976(4) 0.2004(2) 0.0470(18) Uani 1 1 d . . . . .
C90 C 0.5104(4) 1.0595(4) 0.2222(2) 0.0379(16) Uani 1 1 d . . . . .
C91 C 0.5751(4) 1.0059(4) 0.2617(2) 0.0410(17) Uani 1 1 d . . . . .
H91 H 0.588815 0.982809 0.283941 0.049 Uiso 1 1 calc R U . . .
C92 C 0.5843(4) 1.0508(4) 0.2055(2) 0.0414(17) Uani 1 1 d . . . . .
C93 C 0.5499(4) 0.5804(4) 0.27381(19) 0.0392(16) Uani 1 1 d . . . . .
H93 H 0.490105 0.567985 0.263067 0.047 Uiso 1 1 calc R U . . .
C94 C 0.6901(4) 0.5995(4) 0.27716(18) 0.0359(16) Uani 1 1 d . . . . .
C95 C 0.7806(5) 0.6072(4) 0.2731(2) 0.0464(18) Uani 1 1 d . . . . .
C96 C 0.8137(5) 0.6536(5) 0.3421(3) 0.061(2) Uani 1 1 d . . . . .
H96 H 0.858117 0.673108 0.364457 0.073 Uiso 1 1 calc R U . . .
C97 C 0.6676(4) 0.6173(4) 0.3158(2) 0.0384(16) Uani 1 1 d . . . . .
C98 C 0.5490(5) 0.9195(4) 0.3811(2) 0.0442(17) Uani 1 1 d . . . . .
C99 C 0.6905(6) 0.9936(5) 0.4103(2) 0.068(2) Uani 1 1 d . . . . .
H99 H 0.743909 0.997972 0.426028 0.081 Uiso 1 1 calc R U . . .
C100 C 0.6125(5) 1.0528(4) 0.3710(2) 0.0511(19) Uani 1 1 d . . . . .
C101 C 0.5420(5) 0.9828(4) 0.3629(2) 0.0439(17) Uani 1 1 d . . . . .
C102 C 0.4255(5) 0.8837(4) 0.3447(2) 0.0461(18) Uani 1 1 d . . . . .
H102 H 0.369175 0.852098 0.331797 0.055 Uiso 1 1 calc R U . . .
C103 C 0.0150(6) 0.5369(5) 0.2282(3) 0.063(2) Uani 1 1 d . . . . .
C104 C -0.0251(9) 0.5000(7) 0.2642(4) 0.133(4) Uani 1 1 d . U . . .
H10C H -0.072677 0.519244 0.270880 0.200 Uiso 1 1 calc R U . . .
H10D H 0.020483 0.513498 0.287348 0.200 Uiso 1 1 calc R U . . .
H10E H -0.048467 0.444080 0.257086 0.200 Uiso 1 1 calc R U . . .
C105 C 0.4074(5) 0.8030(4) 0.1321(2) 0.054(2) Uani 1 1 d . . . . .
C106 C 0.4963(6) 0.8582(6) 0.1260(4) 0.117(4) Uani 1 1 d . U . . .
H10F H 0.534869 0.874291 0.151581 0.176 Uiso 1 1 calc R U . . .
H10G H 0.488098 0.903409 0.115921 0.176 Uiso 1 1 calc R U . . .
H10H H 0.522851 0.832495 0.106719 0.176 Uiso 1 1 calc R U . . .
C107 C 0.6524(5) 0.9714(5) 0.0641(3) 0.059(2) Uani 1 1 d . . . . .
C108 C 0.5915(7) 0.9573(6) 0.0235(3) 0.112(4) Uani 1 1 d . U . . .
H10I H 0.568066 0.999790 0.022127 0.168 Uiso 1 1 calc R U . . .
H10J H 0.542825 0.909050 0.021786 0.168 Uiso 1 1 calc R U . . .
H10K H 0.625363 0.954402 0.001311 0.168 Uiso 1 1 calc R U . . .
C109 C 0.7402(5) 0.8786(5) 0.2797(2) 0.0512(19) Uani 1 1 d . . . . .
C110 C 0.7029(8) 0.8337(6) 0.3132(3) 0.115(4) Uani 1 1 d . U . . .
H11A H 0.737626 0.859619 0.338888 0.172 Uiso 1 1 calc R U . . .
H11B H 0.705511 0.781555 0.308171 0.172 Uiso 1 1 calc R U . . .
H11C H 0.641741 0.831349 0.313776 0.172 Uiso 1 1 calc R U . . .
C111 C 0.3514(6) 0.6474(6) 0.3130(3) 0.072(3) Uani 1 1 d . . . . .
C112 C 0.2807(8) 0.6291(8) 0.2770(4) 0.154(5) Uani 1 1 d . U . . .
H11D H 0.308121 0.646856 0.253611 0.232 Uiso 1 1 calc R U . . .
H11E H 0.238307 0.655231 0.282664 0.232 Uiso 1 1 calc R U . . .
H11F H 0.250463 0.573572 0.271441 0.232 Uiso 1 1 calc R U . . .
C114 C 0.3646(6) 1.1298(5) 0.3317(3) 0.066(2) Uani 1 1 d . . . . .
C115 C 0.3671(7) 1.2147(5) 0.3399(3) 0.100(3) Uani 1 1 d . . . . .
H11G H 0.426253 1.247377 0.351898 0.151 Uiso 1 1 calc R U . . .
H11H H 0.324890 1.218655 0.358219 0.151 Uiso 1 1 calc R U . . .
H11I H 0.351680 1.231592 0.314660 0.151 Uiso 1 1 calc R U . . .
C116 C 0.5854(7) 0.4103(6) 0.1537(3) 0.081(3) Uani 1 1 d . . . . .
C117 C 0.5947(10) 0.3267(6) 0.1512(3) 0.152(6) Uani 1 1 d . . . . .
H11J H 0.650437 0.330026 0.166486 0.228 Uiso 1 1 calc R U . . .
H11K H 0.593523 0.306515 0.123209 0.228 Uiso 1 1 calc R U . . .
H11L H 0.545907 0.292408 0.162315 0.228 Uiso 1 1 calc R 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'
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 '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
O4 Co1 O1 94.64(16) . . ?
O4 Co1 O13 170.14(18) . . ?
O1 Co1 O13 92.63(17) . . ?
O4 Co1 N1 85.03(18) . . ?
O1 Co1 N1 177.49(18) . . ?
O13 Co1 N1 87.99(19) . . ?
O4 Co1 O29 85.22(15) . . ?
O1 Co1 O29 80.25(15) . . ?
O13 Co1 O29 102.59(17) . . ?
N1 Co1 O29 97.25(17) . . ?
O4 Co1 S1 78.89(12) . . ?
O1 Co1 S1 78.67(11) . . ?
O13 Co1 S1 96.07(15) . . ?
N1 Co1 S1 103.69(15) . . ?
O29 Co1 S1 152.34(12) . . ?
O2 Co2 O1 96.70(16) . . ?
O2 Co2 O14 167.19(17) . . ?
O1 Co2 O14 88.65(16) . . ?
O2 Co2 N6 90.45(18) . . ?
O1 Co2 N6 165.21(18) . . ?
O14 Co2 N6 87.09(18) . . ?
O2 Co2 S2 80.13(13) . . ?
O1 Co2 S2 79.42(12) . . ?
O14 Co2 S2 89.48(13) . . ?
N6 Co2 S2 114.67(15) . . ?
O2 Co3 O15 164.63(19) . . ?
O2 Co3 O3 97.08(16) . . ?
O15 Co3 O3 91.53(17) . . ?
O2 Co3 N9 87.10(18) . . ?
O15 Co3 N9 87.29(19) . . ?
O3 Co3 N9 167.03(18) . . ?
O2 Co3 O29 86.56(15) . . ?
O15 Co3 O29 107.47(19) . . ?
O3 Co3 O29 80.62(15) . . ?
N9 Co3 O29 87.41(17) . . ?
O2 Co3 S3 79.27(12) . . ?
O15 Co3 S3 90.35(17) . . ?
O3 Co3 S3 77.11(11) . . ?
N9 Co3 S3 115.80(14) . . ?
O29 Co3 S3 151.77(11) . . ?
O4 Co4 O3 93.94(16) . . ?
O4 Co4 O16 167.6(2) . . ?
O3 Co4 O16 91.67(18) . . ?
O4 Co4 N2 88.68(18) . . ?
O3 Co4 N2 169.67(19) . . ?
O16 Co4 N2 87.76(19) . . ?
O4 Co4 O29 82.49(15) . . ?
O3 Co4 O29 80.40(15) . . ?
O16 Co4 O29 109.37(18) . . ?
N2 Co4 O29 90.06(18) . . ?
O4 Co4 S4 79.14(12) . . ?
O3 Co4 S4 79.25(12) . . ?
O16 Co4 S4 91.08(16) . . ?
N2 Co4 S4 111.07(15) . . ?
O29 Co4 S4 151.43(11) . . ?
O8 Co5 O5 98.18(17) . . ?
O8 Co5 O17 166.3(2) . . ?
O5 Co5 O17 90.24(19) . . ?
O8 Co5 N11 87.77(18) . . ?
O5 Co5 N11 169.53(19) . . ?
O17 Co5 N11 85.6(2) . . ?
O8 Co5 O30 87.03(16) . . ?
O5 Co5 O30 78.85(15) . . ?
O17 Co5 O30 105.22(19) . . ?
N11 Co5 O30 92.94(18) . . ?
O8 Co5 S5 78.70(12) . . ?
O5 Co5 S5 77.86(12) . . ?
O17 Co5 S5 92.70(16) . . ?
N11 Co5 S5 111.90(15) . . ?
O30 Co5 S5 150.53(12) . . ?
O6 Co6 O18 171.4(2) . . ?
O6 Co6 O5 93.34(18) . . ?
O18 Co6 O5 93.3(2) . . ?
O6 Co6 N16 85.4(2) . . ?
O18 Co6 N16 88.3(2) . . ?
O5 Co6 N16 175.62(18) . . ?
O6 Co6 O30 81.49(15) . . ?
O18 Co6 O30 105.41(19) . . ?
O5 Co6 O30 76.63(15) . . ?
N16 Co6 O30 99.03(17) . . ?
O6 Co6 S6 80.26(12) . . ?
O18 Co6 S6 95.49(17) . . ?
O5 Co6 S6 80.08(12) . . ?
N16 Co6 S6 103.81(15) . . ?
O30 Co6 S6 149.35(12) . . ?
O6 Co7 O7 95.55(16) . . ?
O6 Co7 O19 166.4(2) . . ?
O7 Co7 O19 92.64(17) . . ?
O6 Co7 N19 86.83(18) . . ?
O7 Co7 N19 172.1(2) . . ?
O19 Co7 N19 86.51(19) . . ?
O6 Co7 O30 84.34(17) . . ?
O7 Co7 O30 82.44(16) . . ?
O19 Co7 O30 107.6(2) . . ?
N19 Co7 O30 90.34(19) . . ?
O6 Co7 S7 78.04(14) . . ?
O7 Co7 S7 78.59(12) . . ?
O19 Co7 S7 93.01(17) . . ?
N19 Co7 S7 109.28(16) . . ?
O30 Co7 S7 152.58(12) . . ?
O8 Co8 O7 96.46(17) . . ?
O8 Co8 O20 168.32(19) . . ?
O7 Co8 O20 91.08(17) . . ?
O8 Co8 N12 89.20(18) . . ?
O7 Co8 N12 162.86(18) . . ?
O20 Co8 N12 86.12(19) . . ?
O8 Co8 S8 80.97(13) . . ?
O7 Co8 S8 78.92(12) . . ?
O20 Co8 S8 91.79(16) . . ?
N12 Co8 S8 118.03(14) . . ?
O12 Co9 O9 96.03(19) . . ?
O12 Co9 O21 165.5(2) . . ?
O9 Co9 O21 92.1(2) . . ?
O12 Co9 N21 88.1(2) . . ?
O9 Co9 N21 168.6(2) . . ?
O21 Co9 N21 86.2(2) . . ?
O12 Co9 O31 86.48(18) . . ?
O9 Co9 O31 80.34(18) . . ?
O21 Co9 O31 106.8(2) . . ?
N21 Co9 O31 89.36(19) . . ?
O12 Co9 S9 78.15(14) . . ?
O9 Co9 S9 78.44(14) . . ?
O21 Co9 S9 91.77(18) . . ?
N21 Co9 S9 112.85(16) . . ?
O31 Co9 S9 152.20(12) . . ?
O10 Co10 O22 166.1(2) . . ?
O10 Co10 O9 95.2(2) . . ?
O22 Co10 O9 93.2(2) . . ?
O10 Co10 N26 87.8(2) . . ?
O22 Co10 N26 86.1(2) . . ?
O9 Co10 N26 168.8(2) . . ?
O10 Co10 O31 83.31(18) . . ?
O22 Co10 O31 109.2(2) . . ?
O9 Co10 O31 78.61(18) . . ?
N26 Co10 O31 91.0(2) . . ?
O10 Co10 S10 79.28(16) . . ?
O22 Co10 S10 91.77(18) . . ?
O9 Co10 S10 77.55(14) . . ?
N26 Co10 S10 113.66(17) . . ?
O31 Co10 S10 148.92(12) . . ?
O10 Co11 O11 97.2(2) . . ?
O10 Co11 O23 167.4(3) . . ?
O11 Co11 O23 88.6(3) . . ?
O10 Co11 N27 86.8(2) . . ?
O11 Co11 N27 172.7(2) . . ?
O23 Co11 N27 88.6(3) . . ?
O10 Co11 O31 86.39(19) . . ?
O11 Co11 O31 80.15(17) . . ?
O23 Co11 O31 105.7(2) . . ?
N27 Co11 O31 94.1(2) . . ?
O10 Co11 S11 77.84(16) . . ?
O11 Co11 S11 78.20(14) . . ?
O23 Co11 S11 92.5(2) . . ?
N27 Co11 S11 108.64(17) . . ?
O31 Co11 S11 151.25(14) . . ?
O12 Co12 O11 94.4(2) . . ?
O12 Co12 O24 172.6(2) . . ?
O11 Co12 O24 89.4(3) . . ?
O12 Co12 N24 87.6(2) . . ?
O11 Co12 N24 171.9(2) . . ?
O24 Co12 N24 89.4(3) . . ?
O12 Co12 S12 80.18(14) . . ?
O11 Co12 S12 79.61(14) . . ?
O24 Co12 S12 94.35(19) . . ?
N24 Co12 S12 108.51(17) . . ?
O25 Co13 N8 120.6(2) . . ?
O25 Co13 N18 96.6(2) . . ?
N8 Co13 N18 104.4(2) . . ?
O25 Co13 N29 119.8(2) . . ?
N8 Co13 N29 108.2(2) . . ?
N18 Co13 N29 103.5(2) . . ?
O27 Co14 N3 116.5(3) . . ?
O27 Co14 N13 125.0(2) . . ?
N3 Co14 N13 105.2(2) . . ?
O27 Co14 N22 96.8(3) . . ?
N3 Co14 N22 105.2(2) . . ?
N13 Co14 N22 105.5(2) . . ?
C6 S1 C20 102.9(3) . . ?
C6 S1 Co1 93.8(2) . . ?
C20 S1 Co1 94.08(19) . . ?
C2 S2 C12 101.1(3) . . ?
C2 S2 Co2 92.1(2) . . ?
C12 S2 Co2 92.2(2) . . ?
C18 S3 C8 102.4(3) . . ?
C18 S3 Co3 93.7(2) . . ?
C8 S3 Co3 91.3(2) . . ?
C14 S4 C24 106.4(3) . . ?
C14 S4 Co4 90.9(2) . . ?
C24 S4 Co4 93.0(2) . . ?
C30 S5 C44 101.0(3) . . ?
C30 S5 Co5 93.4(2) . . ?
C44 S5 Co5 92.3(2) . . ?
C36 S6 C26 103.8(3) . . ?
C36 S6 Co6 93.4(2) . . ?
C26 S6 Co6 92.4(2) . . ?
C32 S7 C42 101.9(3) . . ?
C32 S7 Co7 93.6(2) . . ?
C42 S7 Co7 92.8(2) . . ?
C48 S8 C38 102.4(3) . . ?
C48 S8 Co8 91.8(2) . . ?
C38 S8 Co8 93.2(2) . . ?
C54 S9 C68 103.8(3) . . ?
C54 S9 Co9 92.6(3) . . ?
C68 S9 Co9 92.5(3) . . ?
C60 S10 C50 103.5(3) . . ?
C60 S10 Co10 93.0(2) . . ?
C50 S10 Co10 92.6(3) . . ?
C66 S11 C56 102.7(4) . . ?
C66 S11 Co11 92.5(3) . . ?
C56 S11 Co11 93.1(2) . . ?
C72 S12 C62 104.5(4) . . ?
C72 S12 Co12 93.0(2) . . ?
C62 S12 Co12 91.5(2) . . ?
Co1 O29 Co3 138.3(2) . . ?
Co1 O29 Co4 84.67(13) . . ?
Co3 O29 Co4 80.16(12) . . ?
Co7 O30 Co5 139.9(2) . . ?
Co7 O30 Co6 85.56(13) . . ?
Co5 O30 Co6 84.03(14) . . ?
Co11 O31 Co9 139.7(2) . . ?
Co11 O31 Co10 84.94(15) . . ?
Co9 O31 Co10 81.71(15) . . ?
C1 O1 Co2 119.9(3) . . ?
C1 O1 Co1 121.5(3) . . ?
Co2 O1 Co1 99.40(17) . . ?
C7 O2 Co2 121.8(4) . . ?
C7 O2 Co3 123.2(3) . . ?
Co2 O2 Co3 103.94(19) . . ?
C13 O3 Co4 119.1(4) . . ?
C13 O3 Co3 122.0(3) . . ?
Co4 O3 Co3 96.35(17) . . ?
C19 O4 Co4 125.6(4) . . ?
C19 O4 Co1 126.1(4) . . ?
Co4 O4 Co1 103.97(19) . . ?
C25 O5 Co6 120.2(4) . . ?
C25 O5 Co5 123.4(4) . . ?
Co6 O5 Co5 99.65(17) . . ?
C31 O6 Co6 125.4(4) . . ?
C31 O6 Co7 127.1(4) . . ?
Co6 O6 Co7 104.3(2) . . ?
C37 O7 Co7 121.9(4) . . ?
C37 O7 Co8 121.6(4) . . ?
Co7 O7 Co8 97.85(17) . . ?
C43 O8 Co8 121.9(4) . . ?
C43 O8 Co5 124.0(4) . . ?
Co8 O8 Co5 104.63(19) . . ?
C49 O9 Co10 120.0(4) . . ?
C49 O9 Co9 120.2(4) . . ?
Co10 O9 Co9 96.04(19) . . ?
C55 O10 Co10 122.5(4) . . ?
C55 O10 Co11 125.2(4) . . ?
Co10 O10 Co11 102.4(2) . . ?
C61 O11 Co12 120.2(5) . . ?
C61 O11 Co11 120.6(5) . . ?
Co12 O11 Co11 98.7(2) . . ?
C67 O12 Co12 123.9(5) . . ?
C67 O12 Co9 125.1(5) . . ?
Co12 O12 Co9 103.8(2) . . ?
C103 O13 Co1 130.2(4) . . ?
C103 O14 Co2 126.7(4) . . ?
C105 O15 Co3 128.9(5) . . ?
C105 O16 Co4 127.0(5) . . ?
C107 O17 Co5 129.3(5) . . ?
C107 O18 Co6 128.1(5) . . ?
C109 O19 Co7 130.1(5) . . ?
C109 O20 Co8 126.1(4) . . ?
C111 O21 Co9 129.4(6) . . ?
C111 O22 Co10 126.2(5) . . ?
C114 O25 Co13 119.8(6) . . ?
C116 O27 Co14 115.0(7) . . ?
C77 N1 C73 110.6(5) . . ?
C77 N1 Co1 124.4(4) . . ?
C73 N1 Co1 125.0(4) . . ?
C74 N2 C73 101.5(5) . . ?
C74 N2 Co4 128.2(4) . . ?
C73 N2 Co4 129.0(4) . . ?
C74 N3 C75 102.3(5) . . ?
C74 N3 Co14 123.2(4) . . ?
C75 N3 Co14 134.1(4) . . ?
C77 N4 C76 116.9(6) . . ?
C76 N5 H5A 120.0 . . ?
C76 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C78 N6 C82 112.0(5) . . ?
C78 N6 Co2 124.5(4) . . ?
C82 N6 Co2 123.5(4) . . ?
C78 N7 C79 119.1(6) . . ?
C81 N8 C80 102.4(5) . . ?
C81 N8 Co13 121.5(4) . . ?
C80 N8 Co13 135.2(4) . . ?
C81 N9 C82 103.3(5) . . ?
C81 N9 Co3 126.9(4) . . ?
C82 N9 Co3 129.8(4) . . ?
C79 N10 H10A 120.0 . . ?
C79 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C87 N11 C83 112.2(5) . . ?
C87 N11 Co5 123.1(4) . . ?
C83 N11 Co5 124.6(4) . . ?
C84 N12 C83 103.8(5) . . ?
C84 N12 Co8 127.7(4) . . ?
C83 N12 Co8 128.4(4) . . ?
C84 N13 C85 102.3(5) . . ?
C84 N13 Co14 121.0(4) . . ?
C85 N13 Co14 135.0(4) . . ?
C87 N14 C86 118.5(6) . . ?
C86 N15 H15A 120.0 . . ?
C86 N15 H15B 120.0 . . ?
H15A N15 H15B 120.0 . . ?
C88 N16 C92 111.3(6) . . ?
C88 N16 Co6 126.0(5) . . ?
C92 N16 Co6 122.7(4) . . ?
C88 N17 C89 117.3(6) . . ?
C91 N18 C90 102.8(5) . . ?
C91 N18 Co13 123.8(4) . . ?
C90 N18 Co13 132.9(4) . . ?
C92 N19 C91 103.5(5) . . ?
C92 N19 Co7 128.8(4) . . ?
C91 N19 Co7 125.5(4) . . ?
C89 N20 H20A 120.0 . . ?
C89 N20 H20B 120.0 . . ?
H20A N20 H20B 120.0 . . ?
C93 N21 C97 102.7(5) . . ?
C93 N21 Co9 127.9(4) . . ?
C97 N21 Co9 129.2(4) . . ?
C93 N22 C94 103.5(5) . . ?
C93 N22 Co14 123.2(4) . . ?
C94 N22 Co14 133.1(4) . . ?
C96 N23 C95 118.8(6) . . ?
C96 N24 C97 112.8(6) . . ?
C96 N24 Co12 125.6(5) . . ?
C97 N24 Co12 121.5(5) . . ?
C95 N25 H25A 120.0 . . ?
C95 N25 H25B 120.0 . . ?
H25A N25 H25B 120.0 . . ?
C102 N26 C98 102.8(6) . . ?
C102 N26 Co10 129.4(5) . . ?
C98 N26 Co10 127.6(5) . . ?
C99 N27 C98 112.5(6) . . ?
C99 N27 Co11 123.7(5) . . ?
C98 N27 Co11 123.8(5) . . ?
C99 N28 C100 118.1(7) . . ?
C102 N29 C101 103.6(6) . . ?
C102 N29 Co13 124.6(5) . . ?
C101 N29 Co13 130.3(5) . . ?
C100 N30 H30A 120.0 . . ?
C100 N30 H30B 120.0 . . ?
H30A N30 H30B 120.0 . . ?
O1 C1 C2 121.0(5) . . ?
O1 C1 C6 120.6(5) . . ?
C2 C1 C6 118.3(5) . . ?
C3 C2 C1 120.4(6) . . ?
C3 C2 S2 120.6(5) . . ?
C1 C2 S2 118.8(5) . . ?
C2 C3 C4 120.5(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.6(6) . . ?
C5 C6 S1 121.1(5) . . ?
C1 C6 S1 118.2(4) . . ?
O2 C7 C12 121.9(5) . . ?
O2 C7 C8 119.9(5) . . ?
C12 C7 C8 118.1(6) . . ?
C9 C8 C7 120.1(6) . . ?
C9 C8 S3 120.1(5) . . ?
C7 C8 S3 119.8(5) . . ?
C8 C9 C10 122.0(6) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C11 C10 C9 117.9(6) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C10 C11 C12 121.2(6) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C11 120.7(6) . . ?
C7 C12 S2 118.4(5) . . ?
C11 C12 S2 120.8(5) . . ?
O3 C13 C18 121.2(5) . . ?
O3 C13 C14 122.3(5) . . ?
C18 C13 C14 116.5(5) . . ?
C15 C14 C13 121.2(6) . . ?
C15 C14 S4 120.6(5) . . ?
C13 C14 S4 118.1(5) . . ?
C14 C15 C16 120.4(6) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.0(6) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.2(6) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 121.6(6) . . ?
C17 C18 S3 121.2(5) . . ?
C13 C18 S3 117.1(5) . . ?
O4 C19 C20 121.0(5) . . ?
O4 C19 C24 121.9(6) . . ?
C20 C19 C24 117.0(6) . . ?
C21 C20 C19 122.4(6) . . ?
C21 C20 S1 120.3(4) . . ?
C19 C20 S1 117.3(5) . . ?
C22 C21 C20 118.9(6) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 120.8(7) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 119.6(6) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
C23 C24 C19 121.2(6) . . ?
C23 C24 S4 121.0(5) . . ?
C19 C24 S4 117.6(5) . . ?
O5 C25 C26 122.0(6) . . ?
O5 C25 C30 120.2(5) . . ?
C26 C25 C30 117.7(6) . . ?
C27 C26 C25 121.2(6) . . ?
C27 C26 S6 120.6(5) . . ?
C25 C26 S6 118.0(5) . . ?
C28 C27 C26 121.0(7) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 119.6(6) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.9(7) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 119.5(6) . . ?
C29 C30 S5 121.7(5) . . ?
C25 C30 S5 118.8(4) . . ?
O6 C31 C36 121.2(6) . . ?
O6 C31 C32 121.3(5) . . ?
C36 C31 C32 117.5(6) . . ?
C33 C32 C31 121.1(6) . . ?
C33 C32 S7 121.5(6) . . ?
C31 C32 S7 117.3(5) . . ?
C34 C33 C32 119.6(8) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 121.5(7) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C34 C35 C36 119.9(7) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.3(7) . . ?
C35 C36 S6 121.3(5) . . ?
C31 C36 S6 118.4(5) . . ?
O7 C37 C42 123.6(6) . . ?
O7 C37 C38 121.1(6) . . ?
C42 C37 C38 115.2(6) . . ?
C39 C38 C37 122.7(7) . . ?
C39 C38 S8 120.4(6) . . ?
C37 C38 S8 116.8(5) . . ?
C38 C39 C40 118.6(7) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 H39 120.7 . . ?
C41 C40 C39 121.0(8) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C40 C41 C42 119.4(7) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C41 C42 C37 123.0(6) . . ?
C41 C42 S7 120.2(6) . . ?
C37 C42 S7 116.7(5) . . ?
O8 C43 C48 122.2(6) . . ?
O8 C43 C44 121.3(6) . . ?
C48 C43 C44 116.5(6) . . ?
C45 C44 C43 120.8(6) . . ?
C45 C44 S5 121.1(5) . . ?
C43 C44 S5 118.1(5) . . ?
C46 C45 C44 120.6(7) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 121.1(7) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C46 C47 C48 119.1(7) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
C43 C48 C47 121.9(6) . . ?
C43 C48 S8 118.9(5) . . ?
C47 C48 S8 119.2(5) . . ?
O9 C49 C50 121.2(7) . . ?
O9 C49 C54 121.1(6) . . ?
C50 C49 C54 117.7(7) . . ?
C51 C50 C49 121.0(8) . . ?
C51 C50 S10 121.4(6) . . ?
C49 C50 S10 117.4(7) . . ?
C52 C51 C50 120.9(9) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C53 119.5(9) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 120.0(9) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C49 120.9(7) . . ?
C53 C54 S9 120.6(7) . . ?
C49 C54 S9 118.3(6) . . ?
O10 C55 C56 118.3(5) . . ?
O10 C55 C60 121.7(5) . . ?
C56 C55 C60 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 S11 120.5(4) . . ?
C55 C56 S11 119.5(4) . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 S10 121.4(4) . . ?
C55 C60 S10 118.5(4) . . ?
O11 C61 C66 122.0(7) . . ?
O11 C61 C62 119.4(7) . . ?
C66 C61 C62 118.6(7) . . ?
C63 C62 C61 120.6(8) . . ?
C63 C62 S12 119.2(7) . . ?
C61 C62 S12 119.8(6) . . ?
C62 C63 C64 119.2(8) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C65 C64 C63 120.5(8) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C64 C65 C66 121.0(9) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
C61 C66 C65 120.1(8) . . ?
C61 C66 S11 118.7(6) . . ?
C65 C66 S11 120.8(7) . . ?
O12 C67 C68 121.4(7) . . ?
O12 C67 C72 121.5(7) . . ?
C68 C67 C72 117.0(7) . . ?
C67 C68 C69 122.4(7) . . ?
C67 C68 S9 117.7(5) . . ?
C69 C68 S9 119.8(7) . . ?
C70 C69 C68 119.3(8) . . ?
C70 C69 H69 120.4 . . ?
C68 C69 H69 120.4 . . ?
C69 C70 C71 119.8(8) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
C72 C71 C70 120.8(8) . . ?
C72 C71 H71 119.6 . . ?
C70 C71 H71 119.6 . . ?
C71 C72 C67 120.7(8) . . ?
C71 C72 S12 121.2(7) . . ?
C67 C72 S12 118.1(6) . . ?
C75 C73 N2 110.7(5) . . ?
C75 C73 N1 125.4(5) . . ?
N2 C73 N1 123.9(5) . . ?
N3 C74 N2 116.7(5) . . ?
N3 C74 H74 121.7 . . ?
N2 C74 H74 121.7 . . ?
C73 C75 C76 118.2(6) . . ?
C73 C75 N3 108.8(5) . . ?
C76 C75 N3 132.8(5) . . ?
N4 C76 N5 115.0(6) . . ?
N4 C76 C75 119.2(6) . . ?
N5 C76 C75 125.8(6) . . ?
N4 C77 N1 129.5(6) . . ?
N4 C77 H77 115.2 . . ?
N1 C77 H77 115.2 . . ?
N7 C78 N6 128.5(6) . . ?
N7 C78 H78 115.7 . . ?
N6 C78 H78 115.7 . . ?
N10 C79 N7 116.9(6) . . ?
N10 C79 C80 126.4(6) . . ?
N7 C79 C80 116.7(6) . . ?
C82 C80 N8 108.3(5) . . ?
C82 C80 C79 120.0(6) . . ?
N8 C80 C79 131.7(6) . . ?
N9 C81 N8 116.0(6) . . ?
N9 C81 H81 122.0 . . ?
N8 C81 H81 122.0 . . ?
N9 C82 N6 126.2(6) . . ?
N9 C82 C80 110.1(5) . . ?
N6 C82 C80 123.7(6) . . ?
N12 C83 N11 126.5(5) . . ?
N12 C83 C85 108.8(5) . . ?
N11 C83 C85 124.6(6) . . ?
N13 C84 N12 116.2(5) . . ?
N13 C84 H84 121.9 . . ?
N12 C84 H84 121.9 . . ?
C83 C85 N13 108.7(5) . . ?
C83 C85 C86 118.3(6) . . ?
N13 C85 C86 132.9(6) . . ?
N15 C86 N14 117.3(6) . . ?
N15 C86 C85 125.2(6) . . ?
N14 C86 C85 117.5(6) . . ?
N11 C87 N14 128.6(6) . . ?
N11 C87 H87 115.7 . . ?
N14 C87 H87 115.7 . . ?
N17 C88 N16 130.2(7) . . ?
N17 C88 H88 114.9 . . ?
N16 C88 H88 114.9 . . ?
N20 C89 N17 118.5(6) . . ?
N20 C89 C90 122.7(7) . . ?
N17 C89 C90 118.8(6) . . ?
N18 C90 C92 109.4(6) . . ?
N18 C90 C89 133.7(6) . . ?
C92 C90 C89 116.9(6) . . ?
N18 C91 N19 115.9(6) . . ?
N18 C91 H91 122.0 . . ?
N19 C91 H91 122.0 . . ?
N19 C92 N16 126.4(6) . . ?
N19 C92 C90 108.4(6) . . ?
N16 C92 C90 125.2(6) . . ?
N21 C93 N22 116.8(6) . . ?
N21 C93 H93 121.6 . . ?
N22 C93 H93 121.6 . . ?
N22 C94 C97 107.1(6) . . ?
N22 C94 C95 133.9(6) . . ?
C97 C94 C95 119.0(6) . . ?
N25 C95 N23 118.5(6) . . ?
N25 C95 C94 124.0(7) . . ?
N23 C95 C94 117.5(6) . . ?
N23 C96 N24 128.8(7) . . ?
N23 C96 H96 115.6 . . ?
N24 C96 H96 115.6 . . ?
N21 C97 N24 127.3(6) . . ?
N21 C97 C94 109.8(6) . . ?
N24 C97 C94 122.9(6) . . ?
N26 C98 N27 126.7(6) . . ?
N26 C98 C101 110.5(6) . . ?
N27 C98 C101 122.8(7) . . ?
N28 C99 N27 128.1(7) . . ?
N28 C99 H99 116.0 . . ?
N27 C99 H99 116.0 . . ?
N30 C100 N28 117.5(7) . . ?
N30 C100 C101 123.1(7) . . ?
N28 C100 C101 119.4(7) . . ?
N29 C101 C98 106.5(6) . . ?
N29 C101 C100 134.5(7) . . ?
C98 C101 C100 119.0(7) . . ?
N26 C102 N29 116.5(6) . . ?
N26 C102 H102 121.7 . . ?
N29 C102 H102 121.7 . . ?
O14 C103 O13 125.8(6) . . ?
O14 C103 C104 114.7(7) . . ?
O13 C103 C104 119.4(7) . . ?
C103 C104 H10C 109.5 . . ?
C103 C104 H10D 109.5 . . ?
H10C C104 H10D 109.5 . . ?
C103 C104 H10E 109.5 . . ?
H10C C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
O15 C105 O16 126.3(6) . . ?
O15 C105 C106 117.4(7) . . ?
O16 C105 C106 116.3(8) . . ?
C105 C106 H10F 109.5 . . ?
C105 C106 H10G 109.5 . . ?
H10F C106 H10G 109.5 . . ?
C105 C106 H10H 109.5 . . ?
H10F C106 H10H 109.5 . . ?
H10G C106 H10H 109.5 . . ?
O18 C107 O17 126.8(7) . . ?
O18 C107 C108 117.7(8) . . ?
O17 C107 C108 115.5(8) . . ?
C107 C108 H10I 109.5 . . ?
C107 C108 H10J 109.5 . . ?
H10I C108 H10J 109.5 . . ?
C107 C108 H10K 109.5 . . ?
H10I C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
O19 C109 O20 126.4(6) . . ?
O19 C109 C110 117.8(8) . . ?
O20 C109 C110 115.6(7) . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
O21 C111 O22 126.7(8) . . ?
O21 C111 C112 118.1(10) . . ?
O22 C111 C112 115.2(9) . . ?
C111 C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
O25 C114 O26 123.8(9) . . ?
O25 C114 C115 117.7(9) . . ?
O26 C114 C115 118.5(9) . . ?
C114 C115 H11G 109.5 . . ?
C114 C115 H11H 109.5 . . ?
H11G C115 H11H 109.5 . . ?
C114 C115 H11I 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
O27 C116 O28 126.7(10) . . ?
O27 C116 C117 116.4(10) . . ?
O28 C116 C117 116.9(10) . . ?
C116 C117 H11J 109.5 . . ?
C116 C117 H11K 109.5 . . ?
H11J C117 H11K 109.5 . . ?
C116 C117 H11L 109.5 . . ?
H11J C117 H11L 109.5 . . ?
H11K C117 H11L 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
Co1 O4 1.981(4) . ?
Co1 O1 2.041(4) . ?
Co1 O13 2.064(4) . ?
Co1 N1 2.121(5) . ?
Co1 O29 2.262(4) . ?
Co1 S1 2.5762(18) . ?
Co2 O2 1.991(4) . ?
Co2 O1 2.018(4) . ?
Co2 O14 2.072(4) . ?
Co2 N6 2.102(5) . ?
Co2 S2 2.5758(18) . ?
Co3 O2 1.994(4) . ?
Co3 O15 2.037(5) . ?
Co3 O3 2.047(4) . ?
Co3 N9 2.106(5) . ?
Co3 O29 2.327(4) . ?
Co3 S3 2.6175(19) . ?
Co4 O4 1.978(4) . ?
Co4 O3 2.009(4) . ?
Co4 O16 2.027(4) . ?
Co4 N2 2.057(5) . ?
Co4 O29 2.367(4) . ?
Co4 S4 2.6215(19) . ?
Co5 O8 1.999(4) . ?
Co5 O5 2.032(4) . ?
Co5 O17 2.059(5) . ?
Co5 N11 2.120(5) . ?
Co5 O30 2.257(4) . ?
Co5 S5 2.6300(19) . ?
Co6 O6 1.985(5) . ?
Co6 O18 2.013(5) . ?
Co6 O5 2.017(4) . ?
Co6 N16 2.094(5) . ?
Co6 O30 2.363(4) . ?
Co6 S6 2.5736(19) . ?
Co7 O6 1.987(4) . ?
Co7 O7 2.012(4) . ?
Co7 O19 2.043(5) . ?
Co7 N19 2.083(5) . ?
Co7 O30 2.253(4) . ?
Co7 S7 2.637(2) . ?
Co8 O8 1.986(4) . ?
Co8 O7 2.018(4) . ?
Co8 O20 2.040(5) . ?
Co8 N12 2.074(5) . ?
Co8 S8 2.573(2) . ?
Co9 O12 1.995(5) . ?
Co9 O9 2.044(4) . ?
Co9 O21 2.054(5) . ?
Co9 N21 2.077(5) . ?
Co9 O31 2.283(4) . ?
Co9 S9 2.626(2) . ?
Co10 O10 1.992(5) . ?
Co10 O22 2.030(5) . ?
Co10 O9 2.040(5) . ?
Co10 N26 2.099(6) . ?
Co10 O31 2.358(5) . ?
Co10 S10 2.612(2) . ?
Co11 O10 1.995(5) . ?
Co11 O11 2.044(5) . ?
Co11 O23 2.128(8) . ?
Co11 N27 2.148(6) . ?
Co11 O31 2.240(4) . ?
Co11 S11 2.616(2) . ?
Co12 O12 1.981(5) . ?
Co12 O11 2.035(5) . ?
Co12 O24 2.090(7) . ?
Co12 N24 2.118(6) . ?
Co12 S12 2.569(2) . ?
Co13 O25 1.935(5) . ?
Co13 N8 1.992(5) . ?
Co13 N18 2.008(5) . ?
Co13 N29 2.021(5) . ?
Co14 O27 1.941(6) . ?
Co14 N3 2.008(5) . ?
Co14 N13 2.008(5) . ?
Co14 N22 2.011(5) . ?
S1 C6 1.777(6) . ?
S1 C20 1.795(6) . ?
S2 C2 1.787(6) . ?
S2 C12 1.793(6) . ?
S3 C18 1.791(6) . ?
S3 C8 1.795(7) . ?
S4 C14 1.786(6) . ?
S4 C24 1.794(6) . ?
S5 C30 1.767(6) . ?
S5 C44 1.782(7) . ?
S6 C36 1.795(7) . ?
S6 C26 1.809(7) . ?
S7 C32 1.798(6) . ?
S7 C42 1.799(7) . ?
S8 C48 1.786(7) . ?
S8 C38 1.809(7) . ?
S9 C54 1.761(8) . ?
S9 C68 1.807(8) . ?
S10 C60 1.767(5) . ?
S10 C50 1.783(8) . ?
S11 C66 1.775(8) . ?
S11 C56 1.787(6) . ?
S12 C72 1.785(9) . ?
S12 C62 1.795(8) . ?
O1 C1 1.328(6) . ?
O2 C7 1.330(7) . ?
O3 C13 1.327(6) . ?
O4 C19 1.315(7) . ?
O5 C25 1.333(7) . ?
O6 C31 1.313(7) . ?
O7 C37 1.309(7) . ?
O8 C43 1.307(7) . ?
O9 C49 1.321(8) . ?
O10 C55 1.361(6) . ?
O11 C61 1.332(8) . ?
O12 C67 1.308(8) . ?
O13 C103 1.254(8) . ?
O14 C103 1.240(8) . ?
O15 C105 1.230(8) . ?
O16 C105 1.256(8) . ?
O17 C107 1.267(9) . ?
O18 C107 1.238(9) . ?
O19 C109 1.219(8) . ?
O20 C109 1.275(9) . ?
O21 C111 1.246(10) . ?
O22 C111 1.260(10) . ?
O25 C114 1.210(10) . ?
O26 C114 1.264(10) . ?
O27 C116 1.180(11) . ?
O28 C116 1.250(11) . ?
N1 C77 1.343(8) . ?
N1 C73 1.377(7) . ?
N2 C74 1.341(7) . ?
N2 C73 1.376(7) . ?
N3 C74 1.331(7) . ?
N3 C75 1.388(7) . ?
N4 C77 1.324(9) . ?
N4 C76 1.354(8) . ?
N5 C76 1.357(8) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N6 C78 1.343(8) . ?
N6 C82 1.360(8) . ?
N7 C78 1.322(8) . ?
N7 C79 1.351(8) . ?
N8 C81 1.343(8) . ?
N8 C80 1.394(7) . ?
N9 C81 1.330(8) . ?
N9 C82 1.360(7) . ?
N10 C79 1.333(8) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N11 C87 1.322(8) . ?
N11 C83 1.369(7) . ?
N12 C84 1.338(7) . ?
N12 C83 1.361(7) . ?
N13 C84 1.333(7) . ?
N13 C85 1.397(7) . ?
N14 C87 1.346(8) . ?
N14 C86 1.362(8) . ?
N15 C86 1.347(8) . ?
N15 H15A 0.8600 . ?
N15 H15B 0.8600 . ?
N16 C88 1.341(8) . ?
N16 C92 1.359(8) . ?
N17 C88 1.323(9) . ?
N17 C89 1.355(9) . ?
N18 C91 1.316(8) . ?
N18 C90 1.364(8) . ?
N19 C92 1.342(8) . ?
N19 C91 1.352(8) . ?
N20 C89 1.353(8) . ?
N20 H20A 0.8600 . ?
N20 H20B 0.8600 . ?
N21 C93 1.324(7) . ?
N21 C97 1.365(8) . ?
N22 C93 1.336(7) . ?
N22 C94 1.378(8) . ?
N23 C96 1.334(9) . ?
N23 C95 1.351(9) . ?
N24 C96 1.345(9) . ?
N24 C97 1.370(8) . ?
N25 C95 1.317(8) . ?
N25 H25A 0.8600 . ?
N25 H25B 0.8600 . ?
N26 C102 1.318(8) . ?
N26 C98 1.341(8) . ?
N27 C99 1.366(10) . ?
N27 C98 1.378(9) . ?
N28 C99 1.320(10) . ?
N28 C100 1.351(9) . ?
N29 C102 1.321(8) . ?
N29 C101 1.372(8) . ?
N30 C100 1.347(9) . ?
N30 H30A 0.8600 . ?
N30 H30B 0.8600 . ?
C1 C2 1.386(8) . ?
C1 C6 1.406(8) . ?
C2 C3 1.378(8) . ?
C3 C4 1.382(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(8) . ?
C5 H5 0.9300 . ?
C7 C12 1.382(8) . ?
C7 C8 1.398(8) . ?
C8 C9 1.365(9) . ?
C9 C10 1.386(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(8) . ?
C11 H11 0.9300 . ?
C13 C18 1.402(8) . ?
C13 C14 1.406(8) . ?
C14 C15 1.372(8) . ?
C15 C16 1.380(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.359(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(8) . ?
C17 H17 0.9300 . ?
C19 C20 1.393(8) . ?
C19 C24 1.407(8) . ?
C20 C21 1.389(8) . ?
C21 C22 1.381(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(9) . ?
C23 H23A 0.9300 . ?
C25 C26 1.386(8) . ?
C25 C30 1.416(8) . ?
C26 C27 1.368(9) . ?
C27 C28 1.353(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.379(9) . ?
C29 H29 0.9300 . ?
C31 C36 1.403(8) . ?
C31 C32 1.408(9) . ?
C32 C33 1.378(9) . ?
C33 C34 1.354(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.371(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.384(9) . ?
C35 H35 0.9300 . ?
C37 C42 1.401(9) . ?
C37 C38 1.412(9) . ?
C38 C39 1.374(10) . ?
C39 C40 1.397(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.359(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.378(10) . ?
C41 H41 0.9300 . ?
C43 C48 1.400(9) . ?
C43 C44 1.422(8) . ?
C44 C45 1.397(9) . ?
C45 C46 1.358(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.374(10) . ?
C46 H46 0.9300 . ?
C47 C48 1.408(9) . ?
C47 H47 0.9300 . ?
C49 C50 1.405(10) . ?
C49 C54 1.437(10) . ?
C50 C51 1.388(12) . ?
C51 C52 1.381(13) . ?
C51 H51 0.9300 . ?
C52 C53 1.423(13) . ?
C52 H52 0.9300 . ?
C53 C54 1.370(11) . ?
C53 H53 0.9300 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C57 H57 0.9300 . ?
C58 C59 1.3900 . ?
C58 H58 0.9300 . ?
C59 C60 1.3900 . ?
C59 H59 0.9300 . ?
C61 C66 1.384(10) . ?
C61 C62 1.404(10) . ?
C62 C63 1.383(10) . ?
C63 C64 1.399(12) . ?
C63 H63 0.9300 . ?
C64 C65 1.343(12) . ?
C64 H64 0.9300 . ?
C65 C66 1.396(11) . ?
C65 H65 0.9300 . ?
C67 C68 1.391(10) . ?
C67 C72 1.405(10) . ?
C68 C69 1.408(10) . ?
C69 C70 1.361(11) . ?
C69 H69 0.9300 . ?
C70 C71 1.397(11) . ?
C70 H70 0.9300 . ?
C71 C72 1.386(10) . ?
C71 H71 0.9300 . ?
C73 C75 1.340(8) . ?
C74 H74 0.9300 . ?
C75 C76 1.387(9) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 C80 1.398(9) . ?
C80 C82 1.364(8) . ?
C81 H81 0.9300 . ?
C83 C85 1.379(8) . ?
C84 H84 0.9300 . ?
C85 C86 1.404(9) . ?
C87 H87 0.9300 . ?
C88 H88 0.9300 . ?
C89 C90 1.418(9) . ?
C90 C92 1.387(9) . ?
C91 H91 0.9300 . ?
C93 H93 0.9300 . ?
C94 C97 1.398(8) . ?
C94 C95 1.418(9) . ?
C96 H96 0.9300 . ?
C98 C101 1.384(9) . ?
C99 H99 0.9300 . ?
C100 C101 1.384(10) . ?
C102 H102 0.9300 . ?
C103 C104 1.527(11) . ?
C104 H10C 0.9600 . ?
C104 H10D 0.9600 . ?
C104 H10E 0.9600 . ?
C105 C106 1.495(11) . ?
C106 H10F 0.9600 . ?
C106 H10G 0.9600 . ?
C106 H10H 0.9600 . ?
C107 C108 1.533(11) . ?
C108 H10I 0.9600 . ?
C108 H10J 0.9600 . ?
C108 H10K 0.9600 . ?
C109 C110 1.504(11) . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C111 C112 1.496(13) . ?
C112 H11D 0.9600 . ?
C112 H11E 0.9600 . ?
C112 H11F 0.9600 . ?
C114 C115 1.525(11) . ?
C115 H11G 0.9600 . ?
C115 H11H 0.9600 . ?
C115 H11I 0.9600 . ?
C116 C117 1.566(13) . ?
C117 H11J 0.9600 . ?
C117 H11K 0.9600 . ?
C117 H11L 0.9600 . ?
