#------------------------------------------------------------------------------
#$Date: 2025-10-06 10:33:29 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302589 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/53/1575375.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_1575375
loop_
_publ_author_name
'Singh, Reetika'
'Singh, Udai P.'
'Verma, Pankaj'
'Kashyap, Sujata'
'Butcher, Ray J.'
'Ghosh, Chandrachur'
'Roy, Partha'
_publ_section_title
;
 Co/Zn metal--organic frameworks with an anthracene-based ligand: cell
 imaging and catalytic studies
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5714
_journal_page_last               5734
_journal_paper_doi               10.1039/D5CE00291E
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C221 H233 Co12 N23 O79'
_chemical_formula_weight         5182.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-03-01 deposited with the CCDC.	2025-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.346(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   25.5409(13)
_cell_length_b                   13.6195(7)
_cell_length_c                   17.9158(9)
_cell_measurement_temperature    100(2)
_cell_volume                     6230.4(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            206091
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.412
_diffrn_reflns_theta_min         1.878
_exptl_absorpt_coefficient_mu    0.864
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             2676
_refine_diff_density_max         1.520
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         11400
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0661
_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)+(0.0901P)²+22.7642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8869
_reflns_number_total             11400
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00291e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1575375--1575376.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1575375
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.38086(2) -1.57129(4) 0.11909(3) 0.02191(16) Uani 1 1 d D . . . .
Co2 Co 0.13201(3) -1.10716(5) 0.35310(3) 0.03172(18) Uani 1 1 d . . . . .
Co3 Co 0.37963(2) -0.47987(4) 0.30440(3) 0.02190(16) Uani 1 1 d . . . . .
O1 O 0.39703(12) -1.5897(2) 0.01023(16) 0.0268(7) Uani 1 1 d . . . . .
O2A O 0.3584(3) -1.7366(5) -0.0101(3) 0.0407(19) Uani 0.646(11) 1 d . U P A 1
O2B O 0.3325(4) -1.6810(9) -0.0379(5) 0.034(3) Uani 0.354(11) 1 d . U P A 2
O3 O 0.38141(12) -1.8918(2) -0.26298(16) 0.0247(7) Uani 1 1 d . . . . .
O4 O 0.42712(17) -1.8081(3) -0.34235(19) 0.0501(11) Uani 1 1 d . . . . .
O5 O 0.56463(13) -1.5886(2) -0.24323(17) 0.0322(8) Uani 1 1 d . . . . .
O6 O 0.55597(13) -1.5203(3) -0.12995(17) 0.0352(8) Uani 1 1 d . . . . .
O7 O 0.32842(16) -1.4632(4) 0.11852(19) 0.0625(14) Uani 1 1 d . . . . .
O8 O 0.31928(13) -1.4245(3) 0.23890(17) 0.0344(8) Uani 1 1 d . . . . .
O9 O 0.17138(15) -1.4265(3) -0.04884(19) 0.0411(9) Uani 1 1 d . . . . .
O10 O 0.12801(12) -1.2894(2) -0.03652(17) 0.0311(7) Uani 1 1 d . . . . .
O11 O 0.11462(15) -1.1692(3) 0.2333(2) 0.0487(10) Uani 1 1 d . . . . .
O12 O 0.17635(16) -1.2160(3) 0.31261(18) 0.0466(10) Uani 1 1 d . . . . .
O13 O 0.05668(13) -1.0760(2) 0.37067(19) 0.0356(8) Uani 1 1 d . . . . .
O14 O 0.32886(12) -0.5488(2) 0.37518(17) 0.0288(7) Uani 1 1 d . . . . .
O15 O 0.44242(13) -0.5314(3) 0.37245(18) 0.0390(8) Uani 1 1 d . . . . .
O16 O 0.37626(15) -0.3518(3) 0.37457(19) 0.0403(9) Uani 1 1 d . . . . .
O1WA O 0.3258(9) -1.6972(18) 0.1107(11) 0.047(4) Uani 0.36(3) 1 d D U P B 1
H1W1 H 0.330(2) -1.722(3) 0.1508(18) 0.071 Uiso 1 1 d D U . C 1
H1W2 H 0.3422(18) -1.730(3) 0.081(3) 0.071 Uiso 1 1 d D U . D 1
O1WB O 0.3093(4) -1.6604(11) 0.1052(5) 0.041(3) Uani 0.64(3) 1 d D U P B 2
H1W3 H 0.2877(7) -1.618(2) 0.105(3) 0.061 Uiso 1 1 d D U . E 2
H1W4 H 0.3134(14) -1.678(4) 0.0623(17) 0.061 Uiso 1 1 d D U . F 2
O2W O 0.16980(18) -0.9942(3) 0.2990(2) 0.0526(11) Uani 1 1 d D . . G 2
H2W1 H 0.186(2) -1.017(5) 0.265(3) 0.079 Uiso 1 1 d D U . H 2
H2W2 H 0.190(2) -0.956(5) 0.321(4) 0.079 Uiso 1 1 d D U . I 2
N1 N -0.00079(16) -0.8093(3) 0.4291(3) 0.0402(11) Uani 1 1 d . . . J 2
N2 N 0.19596(14) -0.4726(3) 0.4837(2) 0.0244(8) Uani 1 1 d . . . J 2
N3 N 0.4783(2) -0.6130(4) 0.4710(3) 0.0591(14) Uani 1 1 d . . . K 2
N4 N 0.4014(2) -0.2050(4) 0.4188(3) 0.0653(15) Uani 1 1 d . . . L 2
C1 C 0.3854(2) -1.6604(5) -0.0303(3) 0.0531(17) Uani 1 1 d . . . A 2
C2 C 0.4175(2) -1.6743(4) -0.0990(3) 0.0386(13) Uani 1 1 d . . . A 2
C3 C 0.4009(2) -1.7419(4) -0.1532(3) 0.0394(13) Uani 1 1 d . . . A 2
H3A H 0.370072 -1.779612 -0.146268 0.047 Uiso 1 1 calc R U . A 2
C4 C 0.4296(2) -1.7531(4) -0.2168(3) 0.0342(12) Uani 1 1 d . . . A 2
C5 C 0.4743(2) -1.6983(3) -0.2268(2) 0.0311(11) Uani 1 1 d . . . A 2
H5A H 0.493049 -1.705025 -0.271724 0.037 Uiso 1 1 calc R U . A 2
C6 C 0.49242(19) -1.6332(3) -0.1721(2) 0.0291(10) Uani 1 1 d . . . A 2
C7 C 0.4634(2) -1.6225(3) -0.1082(2) 0.0301(11) Uani 1 1 d . . . A 2
H7A H 0.475218 -1.578698 -0.070076 0.036 Uiso 1 1 calc R U . A 2
C8 C 0.4121(2) -1.8222(3) -0.2773(3) 0.0332(11) Uani 1 1 d . . . A 2
C9 C 0.54185(19) -1.5754(3) -0.1823(2) 0.0279(10) Uani 1 1 d . . . A 2
C10 C 0.3053(2) -1.4247(4) 0.1722(3) 0.0413(13) Uani 1 1 d . . . M 2
C11 C 0.2549(2) -1.3736(4) 0.1523(3) 0.0371(12) Uani 1 1 d . . . M 2
C12 C 0.23227(19) -1.3835(4) 0.0813(3) 0.0339(11) Uani 1 1 d . . . M 2
H12A H 0.249405 -1.421345 0.044648 0.041 Uiso 1 1 calc R U . M 2
C13 C 0.18460(18) -1.3383(4) 0.0637(2) 0.0291(10) Uani 1 1 d . . . M 2
C14 C 0.16006(18) -1.2828(3) 0.1176(2) 0.0283(10) Uani 1 1 d . . . M 2
H14A H 0.128111 -1.250195 0.105443 0.034 Uiso 1 1 calc R U . M 2
C15 C 0.18160(19) -1.2743(4) 0.1890(3) 0.0329(11) Uani 1 1 d . . . M 2
C16 C 0.2293(2) -1.3191(4) 0.2053(3) 0.0396(13) Uani 1 1 d . . . M 2
H16A H 0.244708 -1.312127 0.253860 0.048 Uiso 1 1 calc R U . M 2
C17 C 0.15966(18) -1.3509(4) -0.0118(3) 0.0289(10) Uani 1 1 d . . . M 2
C18 C 0.1552(2) -1.2157(4) 0.2484(3) 0.0396(12) Uani 1 1 d . . . M 2
C19 C 0.0387(2) -0.9924(4) 0.3869(3) 0.0327(11) Uani 1 1 d . . . J 2
C20 C -0.0134(2) -0.9788(4) 0.4102(3) 0.0394(12) Uani 1 1 d . . . J 2
H20A H -0.036510 -1.033482 0.410687 0.047 Uiso 1 1 calc R U . J 2
C21 C -0.03106(19) -0.8905(4) 0.4315(3) 0.0386(12) Uani 1 1 d . . . J 2
H21A H -0.065817 -0.884932 0.448794 0.046 Uiso 1 1 calc R U . J 2
C22 C 0.0485(2) -0.8180(5) 0.4061(4) 0.063(2) Uani 1 1 d . . . J 2
H22A H 0.069707 -0.760872 0.403705 0.076 Uiso 1 1 calc R U . J 2
C23 C 0.0691(2) -0.9058(5) 0.3859(4) 0.0572(17) Uani 1 1 d . . . J 2
H23A H 0.104533 -0.908908 0.370850 0.069 Uiso 1 1 calc R U . J 2
C24 C -0.0236(2) -0.7120(4) 0.4517(4) 0.0514(16) Uani 1 1 d . . . J 2
H24A H -0.046408 -0.721615 0.495049 0.062 Uiso 1 1 calc R U . J 2
H24B H -0.045444 -0.685520 0.409977 0.062 Uiso 1 1 calc R U . J 2
C25 C 0.01932(19) -0.6390(4) 0.4720(3) 0.0408(13) Uani 1 1 d . . . J 2
C26 C 0.03231(19) -0.5653(4) 0.4217(3) 0.0377(12) Uani 1 1 d . . . J 2
C27 C 0.0060(2) -0.5503(5) 0.3491(3) 0.0493(15) Uani 1 1 d . . . J 2
H27A H -0.021414 -0.593582 0.334148 0.059 Uiso 1 1 calc R U . J 2
C28 C 0.0194(2) -0.4777(5) 0.3033(3) 0.0528(16) Uani 1 1 d . . . J 2
H28A H 0.001463 -0.470811 0.256524 0.063 Uiso 1 1 calc R U . J 2
C29 C 0.0597(2) -0.4111(5) 0.3232(3) 0.0448(14) Uani 1 1 d . . . J 2
H29A H 0.068105 -0.358670 0.290576 0.054 Uiso 1 1 calc R U . J 2
C30 C 0.08615(19) -0.4222(4) 0.3889(3) 0.0343(11) Uani 1 1 d . . . J 2
H30A H 0.113490 -0.377374 0.401272 0.041 Uiso 1 1 calc R U . J 2
C31 C 0.07447(18) -0.4993(4) 0.4406(3) 0.0326(11) Uani 1 1 d . . . J 2
C32 C 0.10271(18) -0.5113(3) 0.5091(3) 0.0300(10) Uani 1 1 d . . . J 2
C33 C 0.0891(2) -0.5850(4) 0.5598(3) 0.0378(12) Uani 1 1 d . . . J 2
C34 C 0.1159(2) -0.5990(4) 0.6303(3) 0.0459(14) Uani 1 1 d . . . J 2
H34A H 0.144101 -0.556582 0.643606 0.055 Uiso 1 1 calc R U . J 2
C35 C 0.1022(3) -0.6711(5) 0.6789(4) 0.0586(17) Uani 1 1 d . . . J 2
H35A H 0.120432 -0.679089 0.725332 0.070 Uiso 1 1 calc R U . J 2
C36 C 0.0594(3) -0.7347(5) 0.6581(4) 0.063(2) Uani 1 1 d . . . J 2
H36A H 0.049454 -0.785539 0.691203 0.076 Uiso 1 1 calc R U . J 2
C37 C 0.0331(2) -0.7239(4) 0.5927(4) 0.0544(16) Uani 1 1 d . . . J 2
H37A H 0.004991 -0.767350 0.581156 0.065 Uiso 1 1 calc R U . J 2
C38 C 0.0458(2) -0.6503(4) 0.5406(3) 0.0426(14) Uani 1 1 d . . . J 2
C39 C 0.14871(17) -0.4432(3) 0.5252(2) 0.0264(10) Uani 1 1 d . . . J 2
H39A H 0.138767 -0.375376 0.511019 0.032 Uiso 1 1 calc R U . J 2
H39B H 0.157085 -0.443830 0.579417 0.032 Uiso 1 1 calc R U . J 2
C40 C 0.21923(18) -0.4073(3) 0.4369(2) 0.0264(10) Uani 1 1 d . . . J 2
H40A H 0.203874 -0.344379 0.429844 0.032 Uiso 1 1 calc R U . J 2
C41 C 0.26336(18) -0.4295(4) 0.4002(2) 0.0287(10) Uani 1 1 d . . . J 2
H41A H 0.278349 -0.381832 0.368444 0.034 Uiso 1 1 calc R U . J 2
C42 C 0.28789(17) -0.5234(3) 0.4083(2) 0.0267(10) Uani 1 1 d . . . J 2
C43 C 0.26217(19) -0.5898(4) 0.4581(3) 0.0314(11) Uani 1 1 d . . . J 2
H43A H 0.276233 -0.653527 0.466510 0.038 Uiso 1 1 calc R U . J 2
C44 C 0.21787(19) -0.5621(3) 0.4931(3) 0.0310(10) Uani 1 1 d . . . J 2
H44A H 0.201678 -0.607523 0.525482 0.037 Uiso 1 1 calc R U . J 2
C45 C 0.4391(2) -0.5699(5) 0.4334(3) 0.0493(15) Uani 1 1 d . . . K 2
H45A H 0.405781 -0.569198 0.455933 0.059 Uiso 1 1 calc R U . K 2
C46 C 0.4704(3) -0.6588(7) 0.5426(4) 0.085(3) Uani 1 1 d . . . K 2
H46A H 0.480299 -0.728240 0.540063 0.127 Uiso 1 1 calc R U . K 2
H46B H 0.433421 -0.653549 0.555560 0.127 Uiso 1 1 calc R U . K 2
H46C H 0.492083 -0.625787 0.580844 0.127 Uiso 1 1 calc R U . K 2
C47 C 0.5296(3) -0.6221(7) 0.4382(4) 0.074(2) Uani 1 1 d . . . K 2
H47A H 0.556636 -0.602083 0.474871 0.111 Uiso 1 1 calc R U . K 2
H47B H 0.531317 -0.579764 0.394091 0.111 Uiso 1 1 calc R U . K 2
H47C H 0.535462 -0.690455 0.423614 0.111 Uiso 1 1 calc R U . K 2
C48 C 0.4036(2) -0.2829(4) 0.3731(3) 0.0465(14) Uani 1 1 d . . . L 2
H48A H 0.429701 -0.282006 0.336253 0.056 Uiso 1 1 calc R U . L 2
C49 C 0.3646(5) -0.1977(8) 0.4754(6) 0.129(4) Uani 1 1 d . . . L 2
H49A H 0.380401 -0.164032 0.518740 0.194 Uiso 1 1 calc R U . L 2
H49B H 0.353399 -0.263610 0.490126 0.194 Uiso 1 1 calc R U . L 2
H49C H 0.334130 -0.160279 0.457008 0.194 Uiso 1 1 calc R U . L 2
C50 C 0.4386(4) -0.1252(6) 0.4162(7) 0.106(3) Uani 1 1 d . . . L 2
H50A H 0.457307 -0.119842 0.464400 0.159 Uiso 1 1 calc R U . L 2
H50B H 0.420037 -0.063666 0.405412 0.159 Uiso 1 1 calc R U . L 2
H50C H 0.463789 -0.137948 0.376843 0.159 Uiso 1 1 calc R U . L 2
O1S O 0.22834(17) -1.0362(4) 0.1803(3) 0.0661(13) Uani 1 1 d D U . N 2
N1S N 0.3093(5) -0.9980(11) 0.1446(8) 0.210(6) Uani 1 1 d D U . N 2
C11S C 0.2656(5) -0.9781(10) 0.1784(8) 0.172(6) Uani 1 1 d D U . N 2
H11S H 0.262405 -0.916319 0.202520 0.206 Uiso 1 1 calc R U . N 2
C12S C 0.3141(6) -1.0988(10) 0.1071(8) 0.162(5) Uani 1 1 d D U . N 2
H12B H 0.348454 -1.104250 0.084131 0.243 Uiso 1 1 calc R U . N 2
H12C H 0.310560 -1.150590 0.144679 0.243 Uiso 1 1 calc R U . N 2
H12D H 0.286494 -1.106031 0.068672 0.243 Uiso 1 1 calc R U . N 2
C13S C 0.3518(8) -0.9164(18) 0.1592(15) 0.337(16) Uani 1 1 d D U . N 2
H13A H 0.383830 -0.933606 0.133257 0.506 Uiso 1 1 calc R U . N 2
H13B H 0.338525 -0.853253 0.140609 0.506 Uiso 1 1 calc R U . N 2
H13C H 0.359411 -0.911463 0.212966 0.506 Uiso 1 1 calc R U . N 2
O2S O 0.1569(3) -0.7145(7) 0.3594(5) 0.100(3) Uani 0.75 1 d D U P O 2
N2S N 0.1793(5) -0.6139(9) 0.2649(7) 0.123(4) Uani 0.75 1 d D U P O 2
C21S C 0.1475(4) -0.6467(8) 0.3151(6) 0.080(3) Uani 0.75 1 d D U P O 2
H21S H 0.114215 -0.615925 0.317891 0.096 Uiso 0.75 1 calc R U P O 2
C22S C 0.2328(5) -0.6641(12) 0.2582(8) 0.144(6) Uani 0.75 1 d D U P O 2
H22B H 0.252542 -0.632251 0.218646 0.216 Uiso 0.75 1 calc R U P O 2
H22C H 0.252389 -0.658488 0.305711 0.216 Uiso 0.75 1 calc R U P O 2
H22D H 0.227689 -0.733598 0.245896 0.216 Uiso 0.75 1 calc R U P O 2
C23S C 0.1496(8) -0.5451(14) 0.2075(11) 0.173(8) Uani 0.75 1 d D U P O 2
H23B H 0.174146 -0.521290 0.170355 0.260 Uiso 0.75 1 calc R U P O 2
H23C H 0.121374 -0.582062 0.182295 0.260 Uiso 0.75 1 calc R U P O 2
H23D H 0.134677 -0.489078 0.233957 0.260 Uiso 0.75 1 calc R U P O 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
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
O7 Co1 O1 103.87(14) . . ?
O7 Co1 O6 94.51(19) . 3_625 ?
O1 Co1 O6 89.35(12) . 3_625 ?
O7 Co1 O4 160.16(14) . 4_526 ?
O1 Co1 O4 95.35(13) . 4_526 ?
O6 Co1 O4 90.52(17) 3_625 4_526 ?
O7 Co1 O3 99.50(13) . 4_526 ?
O1 Co1 O3 156.15(12) . 4_526 ?
O6 Co1 O3 93.53(12) 3_625 4_526 ?
O4 Co1 O3 60.99(11) 4_526 4_526 ?
O7 Co1 O1WB 81.4(5) . . ?
O1 Co1 O1WB 90.6(3) . . ?
O6 Co1 O1WB 175.8(4) 3_625 . ?
O4 Co1 O1WB 93.7(4) 4_526 . ?
O3 Co1 O1WB 88.2(3) 4_526 . ?
O7 Co1 O1WA 98.4(7) . . ?
O1 Co1 O1WA 89.0(5) . . ?
O6 Co1 O1WA 167.0(7) 3_625 . ?
O4 Co1 O1WA 76.8(7) 4_526 . ?
O3 Co1 O1WA 82.9(6) 4_526 . ?
O7 Co1 C8 129.99(15) . 4_526 ?
O1 Co1 C8 125.66(14) . 4_526 ?
O6 Co1 C8 92.66(16) 3_625 4_526 ?
O4 Co1 C8 30.39(14) 4_526 4_526 ?
O3 Co1 C8 30.60(13) 4_526 4_526 ?
O1WA Co1 C8 77.9(7) . 4_526 ?
O13 Co2 O12 139.83(16) . . ?
O13 Co2 O9 105.72(15) . 4_536 ?
O12 Co2 O9 101.80(16) . 4_536 ?
O13 Co2 O2W 112.13(16) . . ?
O12 Co2 O2W 96.11(17) . . ?
O9 Co2 O2W 90.57(17) 4_536 . ?
O13 Co2 O11 93.34(14) . . ?
O12 Co2 O11 59.95(14) . . ?
O9 Co2 O11 160.61(14) 4_536 . ?
O2W Co2 O11 85.38(16) . . ?
O13 Co2 C18 119.61(17) . . ?
O12 Co2 C18 30.50(16) . . ?
O9 Co2 C18 131.40(17) 4_536 . ?
O2W Co2 C18 88.10(17) . . ?
O11 Co2 C18 29.67(15) . . ?
O5 Co3 O8 92.80(14) 3_635 1_565 ?
O5 Co3 O14 174.11(13) 3_635 . ?
O8 Co3 O14 92.53(13) 1_565 . ?
O5 Co3 O15 86.09(14) 3_635 . ?
O8 Co3 O15 177.91(15) 1_565 . ?
O14 Co3 O15 88.50(13) . . ?
O5 Co3 O3 92.64(12) 3_635 4_536 ?
O8 Co3 O3 90.19(13) 1_565 4_536 ?
O14 Co3 O3 89.84(12) . 4_536 ?
O15 Co3 O3 91.64(13) . 4_536 ?
O5 Co3 O16 88.93(13) 3_635 . ?
O8 Co3 O16 89.79(14) 1_565 . ?
O14 Co3 O16 88.59(13) . . ?
O15 Co3 O16 88.41(15) . . ?
O3 Co3 O16 178.43(13) 4_536 . ?
C1 O1 Co1 127.6(3) . . ?
Co3 O3 Co1 111.27(13) 4_535 4_525 ?
C10 O7 Co1 129.3(3) . . ?
C18 O11 Co2 81.0(3) . . ?
C18 O12 Co2 95.3(3) . . ?
C19 O13 Co2 125.6(3) . . ?
C42 O14 Co3 134.8(3) . . ?
C45 O15 Co3 126.4(4) . . ?
C48 O16 Co3 127.2(4) . . ?
Co1 O1WA H1W1 101(2) . . ?
Co1 O1WA H1W2 98(2) . . ?
H1W1 O1WA H1W2 108(3) . . ?
Co1 O1WB H1W3 100.0(19) . . ?
Co1 O1WB H1W4 98.3(18) . . ?
H1W3 O1WB H1W4 108(3) . . ?
Co2 O2W H2W1 108(5) . . ?
Co2 O2W H2W2 123(5) . . ?
H2W1 O2W H2W2 105(3) . . ?
C22 N1 C21 118.7(5) . . ?
C22 N1 C24 122.2(4) . . ?
C21 N1 C24 119.1(4) . . ?
C44 N2 C40 118.6(4) . . ?
C44 N2 C39 121.3(4) . . ?
C40 N2 C39 120.1(4) . . ?
C45 N3 C46 121.4(6) . . ?
C45 N3 C47 120.5(5) . . ?
C46 N3 C47 117.9(6) . . ?
C48 N4 C49 122.3(7) . . ?
C48 N4 C50 122.5(7) . . ?
C49 N4 C50 115.1(7) . . ?
O1 C1 O2B 115.9(6) . . ?
O1 C1 C2 116.6(4) . . ?
O2B C1 C2 116.3(6) . . ?
C7 C2 C3 120.0(4) . . ?
C7 C2 C1 120.9(4) . . ?
C3 C2 C1 119.2(4) . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 C8 120.8(4) . . ?
C5 C4 C8 118.7(4) . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C7 C6 C5 118.3(4) . . ?
C7 C6 C9 120.8(4) . . ?
C5 C6 C9 121.0(4) . . ?
C2 C7 C6 121.1(4) . . ?
C2 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
O4 C8 O3 120.7(4) . . ?
O4 C8 C4 119.0(4) . . ?
O3 C8 C4 120.2(4) . . ?
O4 C8 Co1 59.4(2) . 4_525 ?
O3 C8 Co1 61.3(2) . 4_525 ?
O6 C9 O5 127.2(4) . . ?
O6 C9 C6 117.0(4) . . ?
O5 C9 C6 115.8(4) . . ?
O8 C10 O7 127.6(5) . . ?
O8 C10 C11 117.0(4) . . ?
O7 C10 C11 115.3(4) . . ?
C16 C11 C12 119.2(4) . . ?
C16 C11 C10 120.2(4) . . ?
C12 C11 C10 120.6(4) . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 C17 120.2(4) . . ?
C12 C13 C17 120.5(4) . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C16 119.1(4) . . ?
C14 C15 C18 121.5(4) . . ?
C16 C15 C18 119.4(4) . . ?
C11 C16 C15 121.2(5) . . ?
C11 C16 H16A 119.4 . . ?
C15 C16 H16A 119.4 . . ?
O10 C17 O9 121.5(4) . . ?
O10 C17 C13 120.5(4) . . ?
O9 C17 C13 117.9(4) . . ?
O11 C18 O12 122.8(5) . . ?
O11 C18 C15 120.2(5) . . ?
O12 C18 C15 117.0(4) . . ?
O11 C18 Co2 69.3(3) . . ?
O12 C18 Co2 54.2(2) . . ?
C15 C18 Co2 167.1(4) . . ?
O13 C19 C23 123.2(5) . . ?
O13 C19 C20 122.2(5) . . ?
C23 C19 C20 114.6(5) . . ?
C21 C20 C19 121.6(5) . . ?
C21 C20 H20A 119.2 . . ?
C19 C20 H20A 119.2 . . ?
C20 C21 N1 121.9(5) . . ?
C20 C21 H21A 119.1 . . ?
N1 C21 H21A 119.1 . . ?
N1 C22 C23 122.2(5) . . ?
N1 C22 H22A 118.9 . . ?
C23 C22 H22A 118.9 . . ?
C22 C23 C19 120.9(5) . . ?
C22 C23 H23A 119.5 . . ?
C19 C23 H23A 119.5 . . ?
N1 C24 C25 111.0(4) . . ?
N1 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
N1 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C38 122.1(5) . . ?
C26 C25 C24 119.8(5) . . ?
C38 C25 C24 118.1(5) . . ?
C25 C26 C31 119.1(5) . . ?
C25 C26 C27 124.4(5) . . ?
C31 C26 C27 116.5(5) . . ?
C28 C27 C26 122.1(5) . . ?
C28 C27 H27A 118.9 . . ?
C26 C27 H27A 118.9 . . ?
C27 C28 C29 121.1(6) . . ?
C27 C28 H28A 119.4 . . ?
C29 C28 H28A 119.4 . . ?
C30 C29 C28 119.6(6) . . ?
C30 C29 H29A 120.2 . . ?
C28 C29 H29A 120.2 . . ?
C29 C30 C31 122.4(5) . . ?
C29 C30 H30A 118.8 . . ?
C31 C30 H30A 118.8 . . ?
C32 C31 C30 122.3(4) . . ?
C32 C31 C26 119.6(5) . . ?
C30 C31 C26 118.1(5) . . ?
C33 C32 C31 121.0(5) . . ?
C33 C32 C39 121.1(4) . . ?
C31 C32 C39 117.9(4) . . ?
C32 C33 C34 123.1(5) . . ?
C32 C33 C38 118.9(5) . . ?
C34 C33 C38 118.1(5) . . ?
C35 C34 C33 122.3(6) . . ?
C35 C34 H34A 118.9 . . ?
C33 C34 H34A 118.9 . . ?
C34 C35 C36 118.2(7) . . ?
C34 C35 H35A 120.9 . . ?
C36 C35 H35A 120.9 . . ?
C37 C36 C35 121.4(6) . . ?
C37 C36 H36A 119.3 . . ?
C35 C36 H36A 119.3 . . ?
C36 C37 C38 122.5(6) . . ?
C36 C37 H37A 118.8 . . ?
C38 C37 H37A 118.8 . . ?
C25 C38 C37 123.1(5) . . ?
C25 C38 C33 119.3(5) . . ?
C37 C38 C33 117.5(6) . . ?
N2 C39 C32 112.0(4) . . ?
N2 C39 H39A 109.2 . . ?
C32 C39 H39A 109.2 . . ?
N2 C39 H39B 109.2 . . ?
C32 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 N2 122.2(4) . . ?
C41 C40 H40A 118.9 . . ?
N2 C40 H40A 118.9 . . ?
C40 C41 C42 121.2(4) . . ?
C40 C41 H41A 119.4 . . ?
C42 C41 H41A 119.4 . . ?
O14 C42 C41 124.2(4) . . ?
O14 C42 C43 121.0(4) . . ?
C41 C42 C43 114.8(4) . . ?
C44 C43 C42 120.5(4) . . ?
C44 C43 H43A 119.7 . . ?
C42 C43 H43A 119.7 . . ?
N2 C44 C43 122.7(4) . . ?
N2 C44 H44A 118.6 . . ?
C43 C44 H44A 118.6 . . ?
O15 C45 N3 125.2(6) . . ?
O15 C45 H45A 117.4 . . ?
N3 C45 H45A 117.4 . . ?
N3 C46 H46A 109.5 . . ?
N3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N3 C47 H47A 109.5 . . ?
N3 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N3 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O16 C48 N4 126.0(6) . . ?
O16 C48 H48A 117.0 . . ?
N4 C48 H48A 117.0 . . ?
N4 C49 H49A 109.5 . . ?
N4 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N4 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N4 C50 H50A 109.5 . . ?
N4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C11S N1S C12S 117.8(12) . . ?
C11S N1S C13S 111.6(12) . . ?
C12S N1S C13S 130.1(12) . . ?
O1S C11S N1S 122.9(12) . . ?
O1S C11S H11S 118.5 . . ?
N1S C11S H11S 118.5 . . ?
N1S C12S H12B 109.5 . . ?
N1S C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
N1S C12S H12D 109.5 . . ?
H12B C12S H12D 109.5 . . ?
H12C C12S H12D 109.5 . . ?
N1S C13S H13A 109.5 . . ?
N1S C13S H13B 109.5 . . ?
H13A C13S H13B 109.5 . . ?
N1S C13S H13C 109.5 . . ?
H13A C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
C21S N2S C22S 118.2(12) . . ?
C21S N2S C23S 110.8(12) . . ?
C22S N2S C23S 129.1(11) . . ?
O2S C21S N2S 125.6(11) . . ?
O2S C21S H21S 117.2 . . ?
N2S C21S H21S 117.2 . . ?
N2S C22S H22B 109.5 . . ?
N2S C22S H22C 109.5 . . ?
H22B C22S H22C 109.5 . . ?
N2S C22S H22D 109.5 . . ?
H22B C22S H22D 109.5 . . ?
H22C C22S H22D 109.5 . . ?
N2S C23S H23B 109.5 . . ?
N2S C23S H23C 109.5 . . ?
H23B C23S H23C 109.5 . . ?
N2S C23S H23D 109.5 . . ?
H23B C23S H23D 109.5 . . ?
H23C C23S H23D 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 O7 1.991(4) . ?
Co1 O1 2.019(3) . ?
Co1 O6 2.045(3) 3_625 ?
Co1 O4 2.129(3) 4_526 ?
Co1 O3 2.171(3) 4_526 ?
Co1 O1WB 2.204(9) . ?
Co1 O1WA 2.22(2) . ?
Co1 C8 2.474(5) 4_526 ?
Co2 O13 2.002(3) . ?
Co2 O12 2.011(3) . ?
Co2 O9 2.055(4) 4_536 ?
Co2 O2W 2.069(4) . ?
Co2 O11 2.340(4) . ?
Co2 C18 2.470(5) . ?
Co3 O5 2.042(3) 3_635 ?
Co3 O8 2.058(3) 1_565 ?
Co3 O14 2.061(3) . ?
Co3 O15 2.112(3) . ?
Co3 O3 2.125(3) 4_536 ?
Co3 O16 2.153(3) . ?
O1 C1 1.238(6) . ?
O2B C1 1.382(11) . ?
O3 C8 1.260(5) . ?
O4 C8 1.251(5) . ?
O5 C9 1.262(5) . ?
O6 C9 1.248(6) . ?
O7 C10 1.255(6) . ?
O8 C10 1.239(6) . ?
O9 C17 1.265(6) . ?
O10 C17 1.239(6) . ?
O11 C18 1.238(6) . ?
O12 C18 1.259(6) . ?
O13 C19 1.265(6) . ?
O14 C42 1.264(5) . ?
O15 C45 1.216(7) . ?
O16 C48 1.170(7) . ?
O1WA H1W1 0.80(2) . ?
O1WA H1W2 0.81(2) . ?
O1WB H1W3 0.797(19) . ?
O1WB H1W4 0.814(19) . ?
O2W H2W1 0.81(2) . ?
O2W H2W2 0.83(2) . ?
N1 C22 1.339(7) . ?
N1 C21 1.350(7) . ?
N1 C24 1.507(7) . ?
N2 C44 1.350(6) . ?
N2 C40 1.367(6) . ?
N2 C39 1.487(5) . ?
N3 C45 1.330(8) . ?
N3 C46 1.446(9) . ?
N3 C47 1.454(9) . ?
N4 C48 1.342(8) . ?
N4 C49 1.404(10) . ?
N4 C50 1.445(10) . ?
C1 C2 1.507(6) . ?
C2 C7 1.381(7) . ?
C2 C3 1.397(7) . ?
C3 C4 1.379(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(7) . ?
C4 C8 1.496(7) . ?
C5 C6 1.392(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.388(6) . ?
C6 C9 1.502(6) . ?
C7 H7A 0.9500 . ?
C10 C11 1.499(7) . ?
C11 C16 1.382(7) . ?
C11 C12 1.391(7) . ?
C12 C13 1.394(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.388(6) . ?
C13 C17 1.491(7) . ?
C14 C15 1.385(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.388(7) . ?
C15 C18 1.504(7) . ?
C16 H16A 0.9500 . ?
C19 C23 1.413(8) . ?
C19 C20 1.418(7) . ?
C20 C21 1.343(7) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.359(8) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C25 1.519(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.394(8) . ?
C25 C38 1.397(8) . ?
C26 C31 1.438(7) . ?
C26 C27 1.463(8) . ?
C27 C28 1.334(9) . ?
C27 H27A 0.9500 . ?
C28 C29 1.412(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.352(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.436(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.420(7) . ?
C32 C33 1.402(7) . ?
C32 C39 1.519(6) . ?
C33 C34 1.434(8) . ?
C33 C38 1.456(8) . ?
C34 C35 1.364(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.437(10) . ?
C35 H35A 0.9500 . ?
C36 C37 1.344(10) . ?
C36 H36A 0.9500 . ?
C37 C38 1.412(8) . ?
C37 H37A 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.352(6) . ?
C40 H40A 0.9500 . ?
C41 C42 1.430(7) . ?
C41 H41A 0.9500 . ?
C42 C43 1.439(6) . ?
C43 C44 1.360(6) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O1S C11S 1.239(11) . ?
N1S C11S 1.310(12) . ?
N1S C12S 1.535(14) . ?
N1S C13S 1.570(18) . ?
C11S H11S 0.9500 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C12S H12D 0.9800 . ?
C13S H13A 0.9800 . ?
C13S H13B 0.9800 . ?
C13S H13C 0.9800 . ?
O2S C21S 1.237(11) . ?
N2S C21S 1.306(12) . ?
N2S C22S 1.535(14) . ?
N2S C23S 1.575(18) . ?
C21S H21S 0.9500 . ?
C22S H22B 0.9800 . ?
C22S H22C 0.9800 . ?
C22S H22D 0.9800 . ?
C23S H23B 0.9800 . ?
C23S H23C 0.9800 . ?
C23S H23D 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1WA^a H1W1^a O3 0.80(2) 2.54(3) 2.91(2) 110(2) 4_526 yes
O1WA^a H1W2^a O2A^a 0.81(2) 1.70(4) 2.40(2) 143(6) . yes
O1WB^b H1W3^b O7 0.797(19) 2.36(3) 2.740(14) 110.1(19) . yes
O1WB^b H1W4^b O2B^b 0.814(19) 1.87(3) 2.659(13) 163(4) . yes
O2W^b H2W1^b O1S^b 0.81(2) 1.90(3) 2.690(6) 165(7) . yes
C21^b H21A^b O10 0.95 2.61 3.433(6) 145.4 2 yes
C22^b H22A^b O2S^b 0.95 2.46 3.235(10) 138.2 . yes
C23^b H23A^b O2W^b 0.95 2.43 3.266(7) 147.4 . yes
C24^b H24A^b O10 0.99 2.41 3.274(6) 145.1 2 yes
C39^b H39A^b O10 0.99 2.41 3.394(6) 170.0 4_546 yes
C39^b H39B^b O1S^b 0.99 2.55 3.416(6) 146.2 4_546 yes
C41^b H41A^b O8 0.95 2.63 3.254(5) 123.5 1_565 yes
C41^b H41A^b O16 0.95 2.53 3.116(6) 119.7 . yes
C45^b H45A^b O14 0.95 2.43 2.993(7) 117.9 . yes
C48^b H48A^b O5 0.95 2.43 3.038(6) 121.4 3_635 yes
C22S^b H22B^b O1WB^b 0.98 2.55 3.403(17) 145.1 1_565 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O2B 58.9(9) . . . . ?
Co1 O1 C1 C2 -158.5(4) . . . . ?
O1 C1 C2 C7 11.9(10) . . . . ?
O2B C1 C2 C7 154.4(8) . . . . ?
O1 C1 C2 C3 -169.1(6) . . . . ?
O2B C1 C2 C3 -26.7(11) . . . . ?
C7 C2 C3 C4 -2.4(9) . . . . ?
C1 C2 C3 C4 178.6(6) . . . . ?
C2 C3 C4 C5 0.0(9) . . . . ?
C2 C3 C4 C8 -177.9(5) . . . . ?
C3 C4 C5 C6 2.3(8) . . . . ?
C8 C4 C5 C6 -179.8(5) . . . . ?
C4 C5 C6 C7 -2.1(8) . . . . ?
C4 C5 C6 C9 178.5(5) . . . . ?
C3 C2 C7 C6 2.7(9) . . . . ?
C1 C2 C7 C6 -178.4(5) . . . . ?
C5 C6 C7 C2 -0.4(8) . . . . ?
C9 C6 C7 C2 179.1(5) . . . . ?
Co1 O4 C8 O3 1.1(5) 4_525 . . . ?
Co1 O4 C8 C4 -176.9(5) 4_525 . . . ?
Co3 O3 C8 O4 119.9(5) 4_535 . . . ?
Co1 O3 C8 O4 -1.1(5) 4_525 . . . ?
Co3 O3 C8 C4 -62.1(7) 4_535 . . . ?
Co1 O3 C8 C4 176.9(5) 4_525 . . . ?
Co3 O3 C8 Co1 121.0(4) 4_535 . . 4_525 ?
C3 C4 C8 O4 156.0(6) . . . . ?
C5 C4 C8 O4 -21.9(8) . . . . ?
C3 C4 C8 O3 -22.0(8) . . . . ?
C5 C4 C8 O3 160.1(5) . . . . ?
Co1 O6 C9 O5 0.6(8) 3_625 . . . ?
Co1 O6 C9 C6 -179.6(3) 3_625 . . . ?
Co3 O5 C9 O6 -16.8(8) 3_635 . . . ?
Co3 O5 C9 C6 163.5(3) 3_635 . . . ?
C7 C6 C9 O6 2.0(7) . . . . ?
C5 C6 C9 O6 -178.5(5) . . . . ?
C7 C6 C9 O5 -178.2(5) . . . . ?
C5 C6 C9 O5 1.3(7) . . . . ?
Co3 O8 C10 O7 -1.8(11) 1_545 . . . ?
Co3 O8 C10 C11 178.1(4) 1_545 . . . ?
Co1 O7 C10 O8 22.1(10) . . . . ?
Co1 O7 C10 C11 -157.8(4) . . . . ?
O8 C10 C11 C16 7.6(9) . . . . ?
O7 C10 C11 C16 -172.5(6) . . . . ?
O8 C10 C11 C12 -169.8(5) . . . . ?
O7 C10 C11 C12 10.2(9) . . . . ?
C16 C11 C12 C13 0.6(8) . . . . ?
C10 C11 C12 C13 178.0(5) . . . . ?
C11 C12 C13 C14 0.4(8) . . . . ?
C11 C12 C13 C17 -178.5(5) . . . . ?
C12 C13 C14 C15 -1.9(7) . . . . ?
C17 C13 C14 C15 177.0(4) . . . . ?
C13 C14 C15 C16 2.5(8) . . . . ?
C13 C14 C15 C18 -179.1(5) . . . . ?
C12 C11 C16 C15 0.0(9) . . . . ?
C10 C11 C16 C15 -177.4(5) . . . . ?
C14 C15 C16 C11 -1.5(8) . . . . ?
C18 C15 C16 C11 -180.0(5) . . . . ?
Co2 O9 C17 O10 6.6(5) 4_535 . . . ?
Co2 O9 C17 C13 -174.3(3) 4_535 . . . ?
C14 C13 C17 O10 24.5(7) . . . . ?
C12 C13 C17 O10 -156.6(5) . . . . ?
C14 C13 C17 O9 -154.6(5) . . . . ?
C12 C13 C17 O9 24.3(7) . . . . ?
Co2 O11 C18 O12 9.1(5) . . . . ?
Co2 O11 C18 C15 -170.4(5) . . . . ?
Co2 O12 C18 O11 -10.5(6) . . . . ?
Co2 O12 C18 C15 169.0(4) . . . . ?
C14 C15 C18 O11 -3.8(8) . . . . ?
C16 C15 C18 O11 174.6(5) . . . . ?
C14 C15 C18 O12 176.7(5) . . . . ?
C16 C15 C18 O12 -4.9(8) . . . . ?
C14 C15 C18 Co2 -139.2(15) . . . . ?
C16 C15 C18 Co2 39.2(19) . . . . ?
Co2 O13 C19 C23 8.1(7) . . . . ?
Co2 O13 C19 C20 -169.7(4) . . . . ?
O13 C19 C20 C21 176.0(5) . . . . ?
C23 C19 C20 C21 -2.0(8) . . . . ?
C19 C20 C21 N1 2.7(9) . . . . ?
C22 N1 C21 C20 -1.2(9) . . . . ?
C24 N1 C21 C20 178.1(6) . . . . ?
C21 N1 C22 C23 -0.8(11) . . . . ?
C24 N1 C22 C23 179.8(7) . . . . ?
N1 C22 C23 C19 1.4(12) . . . . ?
O13 C19 C23 C22 -177.9(6) . . . . ?
C20 C19 C23 C22 0.1(10) . . . . ?
C22 N1 C24 C25 -20.9(9) . . . . ?
C21 N1 C24 C25 159.7(5) . . . . ?
N1 C24 C25 C26 102.9(6) . . . . ?
N1 C24 C25 C38 -75.1(6) . . . . ?
C38 C25 C26 C31 0.4(7) . . . . ?
C24 C25 C26 C31 -177.5(4) . . . . ?
C38 C25 C26 C27 179.8(5) . . . . ?
C24 C25 C26 C27 1.9(7) . . . . ?
C25 C26 C27 C28 179.0(5) . . . . ?
C31 C26 C27 C28 -1.6(8) . . . . ?
C26 C27 C28 C29 -0.4(9) . . . . ?
C27 C28 C29 C30 1.7(9) . . . . ?
C28 C29 C30 C31 -0.9(8) . . . . ?
C29 C30 C31 C32 179.3(5) . . . . ?
C29 C30 C31 C26 -1.2(7) . . . . ?
C25 C26 C31 C32 1.3(7) . . . . ?
C27 C26 C31 C32 -178.2(4) . . . . ?
C25 C26 C31 C30 -178.2(4) . . . . ?
C27 C26 C31 C30 2.3(6) . . . . ?
C30 C31 C32 C33 177.5(4) . . . . ?
C26 C31 C32 C33 -1.9(7) . . . . ?
C30 C31 C32 C39 -3.6(6) . . . . ?
C26 C31 C32 C39 177.0(4) . . . . ?
C31 C32 C33 C34 -178.9(5) . . . . ?
C39 C32 C33 C34 2.2(7) . . . . ?
C31 C32 C33 C38 0.9(7) . . . . ?
C39 C32 C33 C38 -178.0(4) . . . . ?
C32 C33 C34 C35 -179.9(5) . . . . ?
C38 C33 C34 C35 0.3(8) . . . . ?
C33 C34 C35 C36 0.0(9) . . . . ?
C34 C35 C36 C37 -0.3(9) . . . . ?
C35 C36 C37 C38 0.2(9) . . . . ?
C26 C25 C38 C37 179.6(5) . . . . ?
C24 C25 C38 C37 -2.5(7) . . . . ?
C26 C25 C38 C33 -1.5(7) . . . . ?
C24 C25 C38 C33 176.5(4) . . . . ?
C36 C37 C38 C25 179.1(5) . . . . ?
C36 C37 C38 C33 0.1(8) . . . . ?
C32 C33 C38 C25 0.8(7) . . . . ?
C34 C33 C38 C25 -179.4(5) . . . . ?
C32 C33 C38 C37 179.8(5) . . . . ?
C34 C33 C38 C37 -0.4(7) . . . . ?
C44 N2 C39 C32 -59.2(5) . . . . ?
C40 N2 C39 C32 123.1(4) . . . . ?
C33 C32 C39 N2 101.2(5) . . . . ?
C31 C32 C39 N2 -77.7(5) . . . . ?
C44 N2 C40 C41 -0.3(7) . . . . ?
C39 N2 C40 C41 177.5(4) . . . . ?
N2 C40 C41 C42 0.4(7) . . . . ?
Co3 O14 C42 C41 3.2(7) . . . . ?
Co3 O14 C42 C43 -177.1(3) . . . . ?
C40 C41 C42 O14 179.4(5) . . . . ?
C40 C41 C42 C43 -0.4(7) . . . . ?
O14 C42 C43 C44 -179.5(5) . . . . ?
C41 C42 C43 C44 0.3(7) . . . . ?
C40 N2 C44 C43 0.2(7) . . . . ?
C39 N2 C44 C43 -177.6(4) . . . . ?
C42 C43 C44 N2 -0.2(8) . . . . ?
Co3 O15 C45 N3 170.9(5) . . . . ?
C46 N3 C45 O15 -178.7(7) . . . . ?
C47 N3 C45 O15 -3.6(10) . . . . ?
Co3 O16 C48 N4 -178.3(5) . . . . ?
C49 N4 C48 O16 -0.1(12) . . . . ?
C50 N4 C48 O16 176.4(7) . . . . ?
C12S N1S C11S O1S -1(2) . . . . ?
C13S N1S C11S O1S -173.4(15) . . . . ?
C22S N2S C21S O2S 1.4(17) . . . . ?
C23S N2S C21S O2S 166.9(12) . . . . ?
