#------------------------------------------------------------------------------
#$Date: 2024-05-05 22:41:45 +0200 (Sun 05 de May de 2024) $
#$Revision: 291707 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/15/1571559.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_1571559
loop_
_publ_author_name
'Lee, Chia-Yi'
'Ye, Yu-Hui'
'Wang, Song-Wei'
'Chen, Jhy-Der'
_publ_section_title
;
 Diverse Co(II) Coordination Polymers with the Same Mixed Ligands:
 Evaluation of Chemical Stability and Structural Transformation.
;
_journal_issue                   8
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              1748
_journal_paper_doi               10.3390/molecules29081748
_journal_volume                  29
_journal_year                    2024
_chemical_formula_sum            'C49 H49 Co2 N6 O21 S2'
_chemical_formula_weight         1239.92
_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
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                104.0893(14)
_cell_angle_beta                 93.1620(15)
_cell_angle_gamma                114.1365(14)
_cell_formula_units_Z            2
_cell_length_a                   13.9967(9)
_cell_length_b                   14.4949(8)
_cell_length_c                   14.9094(8)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.35
_cell_volume                     2636.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46325
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.430
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       block
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         10361
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0495
_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)+(0.0485P)²+5.8594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7417
_reflns_number_total             10361
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            allcif.cif
_cod_data_source_block           4
_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/current/MDPI/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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               1571559
_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. 
;
_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.742
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 0.70345(4) 0.28773(4) -0.27851(3) 0.02942(13) Uani 1 1 d . . . . .
Co2 Co 0.74457(4) 0.34742(4) -0.02581(3) 0.03085(13) Uani 1 1 d . . . . .
S1 S 0.06084(7) -0.05809(7) -0.20567(8) 0.0376(2) Uani 1 1 d . . . . .
S2 S 0.73190(9) 0.75741(10) -0.54864(8) 0.0484(3) Uani 1 1 d . . . . .
O1 O 0.5630(3) 0.3983(3) 0.3045(3) 0.0748(11) Uani 1 1 d . . . . .
O2 O 0.3472(3) 0.1503(3) 0.2140(2) 0.0756(11) Uani 1 1 d D . . . .
O3 O 1.1007(3) 0.4722(3) 0.4540(2) 0.0748(11) Uani 1 1 d . . . . .
O4 O 0.56083(19) 0.2398(2) -0.23132(18) 0.0387(6) Uani 1 1 d . . . . .
O5 O 0.59018(19) 0.2358(2) -0.08306(17) 0.0369(6) Uani 1 1 d . . . . .
O6 O 0.0437(2) -0.1101(2) -0.1330(2) 0.0538(8) Uani 1 1 d . . . . .
O7 O 0.0344(2) -0.1207(2) -0.3022(2) 0.0529(8) Uani 1 1 d . . . . .
O8 O -0.1892(2) 0.2461(2) -0.07815(19) 0.0454(7) Uani 1 1 d . . . . .
O9 O -0.2598(2) 0.1775(2) -0.23154(19) 0.0428(7) Uani 1 1 d . . . . .
O10 O 0.6768(2) 0.4011(2) -0.32540(19) 0.0412(6) Uani 1 1 d . . . . .
O11 O 0.7655(2) 0.5462(2) -0.20468(19) 0.0486(7) Uani 1 1 d . . . . .
O12 O 0.7784(3) 0.8688(3) -0.5003(3) 0.0675(10) Uani 1 1 d . . . . .
O13 O 0.6366(3) 0.7118(3) -0.6176(2) 0.0679(10) Uani 1 1 d . . . . .
O14 O 1.1498(2) 0.6746(2) -0.67449(18) 0.0443(7) Uani 1 1 d . . . . .
O15 O 1.0353(2) 0.5828(3) -0.8077(2) 0.0541(8) Uani 1 1 d . . . . .
O16 O 0.78331(19) 0.40304(19) -0.14506(16) 0.0333(6) Uani 1 1 d . . . . .
H16B H 0.768331 0.455002 -0.140821 0.040 Uiso 1 1 d R U . . .
H16C H 0.849991 0.425692 -0.143492 0.040 Uiso 1 1 d R U . . .
O17 O 0.8944(2) 0.4773(3) 0.0338(2) 0.0652(9) Uani 1 1 d . . . . .
H17C H 0.935064 0.456498 0.058646 0.078 Uiso 1 1 d R U . . .
H17D H 0.886274 0.522776 0.076846 0.078 Uiso 1 1 d R U . . .
O19 O 0.0296(4) 0.3552(4) 0.0439(5) 0.164(3) Uani 1 1 d . . . . .
H19C H -0.031766 0.324944 0.009882 0.197 Uiso 1 1 d R U . . .
H19D H 0.048964 0.308662 0.051372 0.197 Uiso 1 1 d R U . . .
O20 O 0.821(2) 0.7469(8) -0.0764(8) 0.118(7) Uani 0.57(5) 1 d . . P A 1
H20E H 0.804925 0.686588 -0.114504 0.141 Uiso 1 1 d R U . A 1
H20F H 0.859795 0.794878 -0.099265 0.141 Uiso 1 1 d R U . A 1
O20' O 0.7935(14) 0.798(5) -0.0780(13) 0.164(19) Uani 0.43(5) 1 d . . P A 2
O21 O 0.3979(12) -0.0071(8) 0.0861(14) 0.138(7) Uiso 0.55(4) 1 d D . P B 1
O21' O 0.4184(18) -0.0125(12) 0.132(3) 0.208 Uiso 0.45(4) 1 d D U P B 2
N1 N 0.6766(3) 0.4546(2) 0.0312(2) 0.0382(7) Uani 1 1 d . . . . .
N2 N 0.4293(3) 0.3446(3) 0.1850(2) 0.0488(9) Uani 1 1 d . . . . .
H2A H 0.377026 0.291198 0.146308 0.059 Uiso 1 1 calc R U . . .
N3 N 0.4720(3) 0.2114(3) 0.3422(3) 0.0571(10) Uani 1 1 d . . . . .
H3A H 0.529335 0.264534 0.374528 0.069 Uiso 1 1 calc R U . . .
N4 N 0.6359(2) 0.1809(2) 0.5837(2) 0.0337(7) Uani 1 1 d . . . . .
N5 N 0.7356(3) 0.2914(3) 0.0974(2) 0.0443(8) Uani 1 1 d . . . . .
N6 N 0.9183(5) 0.4172(4) 0.3918(3) 0.108(2) Uani 1 1 d . . . . .
C1 C 0.7158(4) 0.5552(3) 0.0292(3) 0.0494(11) Uani 1 1 d . . . . .
H1A H 0.772961 0.580019 -0.001616 0.059 Uiso 1 1 calc R U . . .
C2 C 0.6746(4) 0.6233(4) 0.0709(3) 0.0592(13) Uani 1 1 d . . . . .
H2B H 0.702894 0.692294 0.067335 0.071 Uiso 1 1 calc R U . . .
C3 C 0.5918(4) 0.5882(4) 0.1177(3) 0.0532(12) Uani 1 1 d . . . . .
H3B H 0.563761 0.633546 0.146903 0.064 Uiso 1 1 calc R U . . .
C4 C 0.5499(3) 0.4852(3) 0.1214(3) 0.0413(9) Uani 1 1 d . . . . .
C5 C 0.5947(3) 0.4217(3) 0.0767(3) 0.0396(9) Uani 1 1 d . . . . .
H5A H 0.566387 0.351933 0.078231 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4598(4) 0.4479(4) 0.1738(3) 0.0555(12) Uani 1 1 d . . . . .
H6C H 0.479169 0.498328 0.235704 0.067 Uiso 1 1 calc R U . . .
H6D H 0.398234 0.448745 0.141374 0.067 Uiso 1 1 calc R U . . .
C7 C 0.4799(4) 0.3301(4) 0.2533(3) 0.0498(11) Uani 1 1 d . . . . .
C8 C 0.4272(4) 0.2203(4) 0.2674(3) 0.0500(11) Uani 1 1 d . . . . .
C9 C 0.4306(4) 0.1162(4) 0.3747(3) 0.0527(11) Uani 1 1 d . . . . .
H9A H 0.400077 0.053379 0.321122 0.063 Uiso 1 1 calc R U . . .
H9B H 0.375219 0.116685 0.410960 0.063 Uiso 1 1 calc R U . . .
C10 C 0.5205(3) 0.1147(3) 0.4349(3) 0.0392(9) Uani 1 1 d . . . . .
C11 C 0.5690(4) 0.0514(3) 0.3999(3) 0.0474(10) Uani 1 1 d . . . . .
H11A H 0.546593 0.007529 0.338350 0.057 Uiso 1 1 calc R U . . .
C12 C 0.6513(3) 0.0537(3) 0.4570(3) 0.0479(10) Uani 1 1 d . . . . .
H12B H 0.685372 0.011658 0.434691 0.058 Uiso 1 1 calc R U . . .
C13 C 0.6820(3) 0.1193(3) 0.5473(3) 0.0407(9) Uani 1 1 d . . . . .
H13B H 0.737952 0.120863 0.585313 0.049 Uiso 1 1 calc R U . . .
C14 C 0.5559(3) 0.1777(3) 0.5276(3) 0.0367(9) Uani 1 1 d . . . . .
H14A H 0.522393 0.219617 0.551829 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6651(4) 0.2032(4) 0.1034(3) 0.0621(14) Uani 1 1 d . . . . .
H15A H 0.610696 0.162700 0.051880 0.074 Uiso 1 1 calc R U . . .
C16 C 0.6616(4) 0.1627(4) 0.1771(4) 0.0606(13) Uani 1 1 d . . . . .
H16A H 0.600464 0.106458 0.181839 0.073 Uiso 1 1 calc R U . C 1
O18 O 0.7102(4) 0.3690(5) 0.4230(5) 0.089(2) Uani 0.616(5) 1 d . . P D 1
H18A H 0.651308 0.318493 0.392866 0.106 Uiso 0.616(5) 1 d R U P D 1
H18B H 0.719118 0.366555 0.479066 0.106 Uiso 0.616(5) 1 d R U P D 1
C17 C 0.7498(7) 0.2070(6) 0.2431(6) 0.0471(19) Uani 0.616(5) 1 d . . P D 1
H17A H 0.750954 0.181203 0.294275 0.056 Uiso 0.616(5) 1 calc R U P D 1
C18 C 0.8381(5) 0.2906(5) 0.2341(4) 0.0385(16) Uani 0.616(5) 1 d . . P D 1
C19 C 0.8303(5) 0.3275(5) 0.1587(4) 0.0390(16) Uani 0.616(5) 1 d . . P D 1
H19A H 0.891419 0.379107 0.148098 0.047 Uiso 0.616(5) 1 calc R U P D 1
C20 C 0.9412(6) 0.3424(6) 0.3026(5) 0.0458(18) Uani 0.616(5) 1 d . . P D 1
H20A H 0.999252 0.384483 0.275860 0.055 Uiso 0.616(5) 1 d R U P D 1
H20B H 0.957913 0.290153 0.320890 0.055 Uiso 0.616(5) 1 d R U P D 1
O18' O 1.0012(9) 0.3471(8) 0.2536(9) 0.095(4) Uani 0.384(5) 1 d . . P D 2
H18D H 0.981480 0.323116 0.194301 0.114 Uiso 0.384(5) 1 d R U P D 2
H18E H 1.060016 0.402186 0.266831 0.114 Uiso 0.384(5) 1 d R U P D 2
C17' C 0.7045(13) 0.2297(11) 0.2632(9) 0.058(3) Uani 0.384(5) 1 d . . P D 2
H17B H 0.704512 0.205521 0.315531 0.069 Uiso 0.384(5) 1 calc R U P D 2
C18' C 0.7490(8) 0.3366(9) 0.2713(7) 0.041(3) Uani 0.384(5) 1 d . . P D 2
C19' C 0.7585(8) 0.3654(8) 0.1900(7) 0.038(2) Uani 0.384(5) 1 d . . P D 2
H19B H 0.780952 0.436488 0.194366 0.046 Uiso 0.384(5) 1 calc R U P D 2
C20' C 0.7891(8) 0.4185(10) 0.3660(7) 0.046(3) Uani 0.384(5) 1 d . . P D 2
H20C H 0.744075 0.397056 0.411424 0.056 Uiso 0.384(5) 1 calc R U P D 2
H20D H 0.796727 0.487024 0.362344 0.056 Uiso 0.384(5) 1 calc R U P D 2
C21 C 1.0245(7) 0.4776(6) 0.4712(8) 0.135(4) Uani 1 1 d . . . . .
C22 C 0.5322(3) 0.2152(3) -0.1595(2) 0.0281(7) Uani 1 1 d . . . . .
C23 C 0.4131(3) 0.1530(3) -0.1654(2) 0.0273(7) Uani 1 1 d . . . . .
C24 C 0.3707(3) 0.1140(3) -0.0933(3) 0.0401(9) Uani 1 1 d . . . . .
H24A H 0.415312 0.129201 -0.037827 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2631(3) 0.0529(3) -0.1029(3) 0.0452(10) Uani 1 1 d . . . . .
H25A H 0.235096 0.026500 -0.054501 0.054 Uiso 1 1 calc R U . . .
C26 C 0.1972(3) 0.0314(3) -0.1852(3) 0.0318(8) Uani 1 1 d . . . . .
C27 C 0.2377(3) 0.0728(3) -0.2567(3) 0.0380(9) Uani 1 1 d . . . . .
H27A H 0.192564 0.059714 -0.311141 0.046 Uiso 1 1 calc R U . . .
C28 C 0.3454(3) 0.1337(3) -0.2462(3) 0.0339(8) Uani 1 1 d . . . . .
H28A H 0.372998 0.162114 -0.293749 0.041 Uiso 1 1 calc R U . . .
C29 C -0.0123(3) 0.0173(3) -0.1927(3) 0.0335(8) Uani 1 1 d . . . . .
C30 C -0.0551(3) 0.0319(3) -0.2702(3) 0.0412(9) Uani 1 1 d . . . . .
H30A H -0.041945 0.006018 -0.329355 0.049 Uiso 1 1 calc R U . . .
C31 C -0.1177(3) 0.0852(3) -0.2598(3) 0.0426(10) Uani 1 1 d . . . . .
H31A H -0.147977 0.093866 -0.312342 0.051 Uiso 1 1 calc R U . . .
C32 C -0.1359(3) 0.1259(3) -0.1718(3) 0.0332(8) Uani 1 1 d . . . . .
C33 C -0.0929(4) 0.1103(4) -0.0948(3) 0.0503(11) Uani 1 1 d . . . . .
H33A H -0.105585 0.136397 -0.035535 0.060 Uiso 1 1 calc R U . . .
C35 C -0.0308(4) 0.0560(4) -0.1051(3) 0.0517(11) Uani 1 1 d . . . . .
H35A H -0.001770 0.045641 -0.052882 0.062 Uiso 1 1 calc R U . . .
C36 C -0.2011(3) 0.1880(3) -0.1600(3) 0.0352(8) Uani 1 1 d . . . . .
C37 C 0.7174(3) 0.4988(3) -0.2884(3) 0.0346(8) Uani 1 1 d . . . . .
C38 C 0.7089(3) 0.5657(3) -0.3483(3) 0.0321(8) Uani 1 1 d . . . . .
C39 C 0.6424(3) 0.5198(3) -0.4342(3) 0.0469(10) Uani 1 1 d . . . . .
H39A H 0.596651 0.447996 -0.452391 0.056 Uiso 1 1 calc R U . . .
C40 C 0.6435(3) 0.5798(4) -0.4936(3) 0.0506(11) Uani 1 1 d . . . . .
H40A H 0.598970 0.548742 -0.551822 0.061 Uiso 1 1 calc R U . . .
C41 C 0.7112(3) 0.6862(3) -0.4658(3) 0.0358(8) Uani 1 1 d . . . . .
C42 C 0.7734(3) 0.7340(3) -0.3779(3) 0.0463(10) Uani 1 1 d . . . . .
H42A H 0.815533 0.806647 -0.358045 0.056 Uiso 1 1 calc R U . . .
C43 C 0.7725(4) 0.6735(3) -0.3199(3) 0.0468(10) Uani 1 1 d . . . . .
H43A H 0.815208 0.705299 -0.260756 0.056 Uiso 1 1 calc R U . . .
C44 C 0.8302(3) 0.7275(4) -0.6013(3) 0.0442(10) Uani 1 1 d . . . . .
C45 C 0.9285(4) 0.7625(4) -0.5498(3) 0.0630(14) Uani 1 1 d . . . . .
H45A H 0.945867 0.806559 -0.488598 0.076 Uiso 1 1 calc R U . . .
C46 C 1.0025(3) 0.7320(4) -0.5892(3) 0.0572(13) Uani 1 1 d . . . . .
H46A H 1.069092 0.754913 -0.553792 0.069 Uiso 1 1 calc R U . . .
C47 C 0.9784(3) 0.6684(3) -0.6798(3) 0.0385(9) Uani 1 1 d . . . . .
C48 C 0.8804(5) 0.6344(7) -0.7288(4) 0.113(3) Uani 1 1 d . . . . .
H48A H 0.862952 0.591314 -0.790455 0.135 Uiso 1 1 calc R U . . .
C49 C 0.8047(5) 0.6623(7) -0.6893(4) 0.123(3) Uani 1 1 d . . . . .
H49A H 0.736830 0.635956 -0.723522 0.147 Uiso 1 1 calc R U . . .
C50 C 1.0605(3) 0.6389(3) -0.7237(3) 0.0369(9) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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 O10 91.54(11) . . ?
O4 Co1 O14 175.24(11) . 2_764 ?
O10 Co1 O14 93.09(11) . 2_764 ?
O4 Co1 O9 91.76(11) . 1_655 ?
O10 Co1 O9 176.57(11) . 1_655 ?
O14 Co1 O9 83.63(11) 2_764 1_655 ?
O4 Co1 N4 93.77(11) . 1_554 ?
O10 Co1 N4 88.43(11) . 1_554 ?
O14 Co1 N4 85.27(11) 2_764 1_554 ?
O9 Co1 N4 92.30(11) 1_655 1_554 ?
O4 Co1 O16 91.10(10) . . ?
O10 Co1 O16 89.80(10) . . ?
O14 Co1 O16 90.01(10) 2_764 . ?
O9 Co1 O16 89.18(10) 1_655 . ?
N4 Co1 O16 174.87(11) 1_554 . ?
O8 Co2 O5 94.11(11) 1_655 . ?
O8 Co2 O17 93.27(13) 1_655 . ?
O5 Co2 O17 172.14(13) . . ?
O8 Co2 O16 85.33(10) 1_655 . ?
O5 Co2 O16 97.90(10) . . ?
O17 Co2 O16 79.99(11) . . ?
O8 Co2 N1 179.14(12) 1_655 . ?
O5 Co2 N1 86.51(11) . . ?
O17 Co2 N1 86.14(13) . . ?
O16 Co2 N1 95.18(11) . . ?
O8 Co2 N5 86.46(13) 1_655 . ?
O5 Co2 N5 90.20(11) . . ?
O17 Co2 N5 92.97(13) . . ?
O16 Co2 N5 168.85(12) . . ?
N1 Co2 N5 92.94(13) . . ?
O7 S1 O6 119.19(19) . . ?
O7 S1 C29 107.41(18) . . ?
O6 S1 C29 107.59(18) . . ?
O7 S1 C26 106.87(18) . . ?
O6 S1 C26 107.89(17) . . ?
C29 S1 C26 107.39(17) . . ?
O13 S2 O12 119.2(2) . . ?
O13 S2 C41 109.1(2) . . ?
O12 S2 C41 109.3(2) . . ?
O13 S2 C44 108.8(2) . . ?
O12 S2 C44 108.5(2) . . ?
C41 S2 C44 100.45(18) . . ?
C22 O4 Co1 133.8(2) . . ?
C22 O5 Co2 131.5(2) . . ?
C36 O8 Co2 131.2(2) . 1_455 ?
C36 O9 Co1 131.7(2) . 1_455 ?
C37 O10 Co1 128.3(3) . . ?
C50 O14 Co1 127.0(2) . 2_764 ?
Co2 O16 Co1 115.06(11) . . ?
Co2 O16 H16B 108.5 . . ?
Co1 O16 H16B 108.5 . . ?
Co2 O16 H16C 108.5 . . ?
Co1 O16 H16C 108.5 . . ?
H16B O16 H16C 107.6 . . ?
Co2 O17 H17C 109.4 . . ?
Co2 O17 H17D 109.1 . . ?
H17C O17 H17D 108.0 . . ?
H19C O19 H19D 109.5 . . ?
H20E O20 H20F 109.5 . . ?
C1 N1 C5 117.2(3) . . ?
C1 N1 Co2 123.9(3) . . ?
C5 N1 Co2 118.8(3) . . ?
C7 N2 C6 121.2(4) . . ?
C7 N2 H2A 119.4 . . ?
C6 N2 H2A 119.4 . . ?
C8 N3 C9 124.2(4) . . ?
C8 N3 H3A 117.9 . . ?
C9 N3 H3A 117.9 . . ?
C13 N4 C14 117.1(3) . . ?
C13 N4 Co1 118.2(2) . 1_556 ?
C14 N4 Co1 124.4(2) . 1_556 ?
C15 N5 C19 112.2(4) . . ?
C15 N5 C19' 105.1(5) . . ?
C15 N5 Co2 125.5(3) . . ?
C19 N5 Co2 117.0(3) . . ?
C19' N5 Co2 119.6(4) . . ?
C21 N6 C20 108.1(5) . . ?
C21 N6 C20' 139.6(6) . . ?
N1 C1 C2 122.5(4) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 H2B 120.4 . . ?
C1 C2 H2B 120.4 . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3B 120.2 . . ?
C4 C3 H3B 120.2 . . ?
C5 C4 C3 117.5(4) . . ?
C5 C4 C6 123.3(4) . . ?
C3 C4 C6 119.2(4) . . ?
N1 C5 C4 123.9(4) . . ?
N1 C5 H5A 118.0 . . ?
C4 C5 H5A 118.0 . . ?
N2 C6 C4 116.1(3) . . ?
N2 C6 H6C 108.3 . . ?
C4 C6 H6C 108.3 . . ?
N2 C6 H6D 108.3 . . ?
C4 C6 H6D 108.3 . . ?
H6C C6 H6D 107.4 . . ?
O1 C7 N2 124.2(5) . . ?
O1 C7 C8 120.5(4) . . ?
N2 C7 C8 115.4(4) . . ?
O2 C8 N3 124.7(5) . . ?
O2 C8 C7 120.9(4) . . ?
N3 C8 C7 114.3(4) . . ?
N3 C9 C10 109.3(4) . . ?
N3 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
N3 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
C11 C10 C14 118.2(4) . . ?
C11 C10 C9 121.3(4) . . ?
C14 C10 C9 120.4(4) . . ?
C10 C11 C12 119.2(4) . . ?
C10 C11 H11A 120.4 . . ?
C12 C11 H11A 120.4 . . ?
C13 C12 C11 118.6(4) . . ?
C13 C12 H12B 120.7 . . ?
C11 C12 H12B 120.7 . . ?
N4 C13 C12 123.6(4) . . ?
N4 C13 H13B 118.2 . . ?
C12 C13 H13B 118.2 . . ?
N4 C14 C10 123.1(4) . . ?
N4 C14 H14A 118.4 . . ?
C10 C14 H14A 118.4 . . ?
N5 C15 C16 126.9(4) . . ?
N5 C15 H15A 116.6 . . ?
C16 C15 H15A 116.6 . . ?
C17' C16 C15 118.4(7) . . ?
C17 C16 C15 117.6(5) . . ?
C17 C16 H16A 121.2 . . ?
C15 C16 H16A 121.2 . . ?
H18A O18 H18B 109.5 . . ?
C16 C17 C18 119.5(7) . . ?
C16 C17 H17A 120.3 . . ?
C18 C17 H17A 120.3 . . ?
C17 C18 C19 117.5(6) . . ?
C17 C18 C20 123.0(7) . . ?
C19 C18 C20 119.5(6) . . ?
C18 C19 N5 123.2(6) . . ?
C18 C19 H19A 118.4 . . ?
N5 C19 H19A 118.4 . . ?
C18 C20 N6 103.3(5) . . ?
C18 C20 H20A 110.9 . . ?
N6 C20 H20A 111.0 . . ?
C18 C20 H20B 111.1 . . ?
N6 C20 H20B 111.3 . . ?
H20A C20 H20B 109.1 . . ?
H18D O18' H18E 109.5 . . ?
C16 C17' C18' 117.3(11) . . ?
C16 C17' H17B 121.4 . . ?
C18' C17' H17B 121.4 . . ?
C19' C18' C17' 117.5(10) . . ?
C19' C18' C20' 121.1(11) . . ?
C17' C18' C20' 121.3(10) . . ?
C18' C19' N5 123.9(9) . . ?
C18' C19' H19B 118.1 . . ?
N5 C19' H19B 118.1 . . ?
C18' C20' N6 98.4(7) . . ?
C18' C20' H20C 112.1 . . ?
N6 C20' H20C 112.1 . . ?
C18' C20' H20D 112.1 . . ?
N6 C20' H20D 112.1 . . ?
H20C C20' H20D 109.7 . . ?
O3 C21 C21 149.4(16) . 2_766 ?
O3 C21 N6 119.5(8) . . ?
C21 C21 N6 90.5(9) 2_766 . ?
O4 C22 O5 127.6(3) . . ?
O4 C22 C23 115.9(3) . . ?
O5 C22 C23 116.5(3) . . ?
C24 C23 C28 119.2(3) . . ?
C24 C23 C22 122.1(3) . . ?
C28 C23 C22 118.7(3) . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C24 C25 C26 119.3(4) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
C25 C26 C27 120.8(3) . . ?
C25 C26 S1 120.8(3) . . ?
C27 C26 S1 118.2(3) . . ?
C28 C27 C26 119.3(3) . . ?
C28 C27 H27A 120.4 . . ?
C26 C27 H27A 120.4 . . ?
C27 C28 C23 120.7(3) . . ?
C27 C28 H28A 119.7 . . ?
C23 C28 H28A 119.7 . . ?
C30 C29 C35 120.6(3) . . ?
C30 C29 S1 120.1(3) . . ?
C35 C29 S1 119.2(3) . . ?
C29 C30 C31 119.5(4) . . ?
C29 C30 H30A 120.3 . . ?
C31 C30 H30A 120.3 . . ?
C30 C31 C32 120.7(4) . . ?
C30 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C33 C32 C31 119.2(3) . . ?
C33 C32 C36 120.2(3) . . ?
C31 C32 C36 120.6(3) . . ?
C32 C33 C35 120.3(4) . . ?
C32 C33 H33A 119.8 . . ?
C35 C33 H33A 119.8 . . ?
C29 C35 C33 119.7(4) . . ?
C29 C35 H35A 120.1 . . ?
C33 C35 H35A 120.1 . . ?
O9 C36 O8 126.8(3) . . ?
O9 C36 C32 117.3(3) . . ?
O8 C36 C32 115.8(3) . . ?
O10 C37 O11 125.4(4) . . ?
O10 C37 C38 117.5(3) . . ?
O11 C37 C38 117.2(3) . . ?
C39 C38 C43 119.3(4) . . ?
C39 C38 C37 120.5(3) . . ?
C43 C38 C37 120.0(3) . . ?
C38 C39 C40 120.3(4) . . ?
C38 C39 H39A 119.8 . . ?
C40 C39 H39A 119.8 . . ?
C41 C40 C39 119.4(4) . . ?
C41 C40 H40A 120.3 . . ?
C39 C40 H40A 120.3 . . ?
C42 C41 C40 120.7(4) . . ?
C42 C41 S2 119.3(3) . . ?
C40 C41 S2 119.4(3) . . ?
C43 C42 C41 119.3(4) . . ?
C43 C42 H42A 120.3 . . ?
C41 C42 H42A 120.3 . . ?
C42 C43 C38 120.7(4) . . ?
C42 C43 H43A 119.6 . . ?
C38 C43 H43A 119.6 . . ?
C49 C44 C45 120.0(4) . . ?
C49 C44 S2 119.8(4) . . ?
C45 C44 S2 120.0(3) . . ?
C44 C45 C46 119.7(4) . . ?
C44 C45 H45A 120.2 . . ?
C46 C45 H45A 120.2 . . ?
C47 C46 C45 120.6(4) . . ?
C47 C46 H46A 119.7 . . ?
C45 C46 H46A 119.7 . . ?
C48 C47 C46 118.4(4) . . ?
C48 C47 C50 121.1(4) . . ?
C46 C47 C50 120.5(3) . . ?
C47 C48 C49 121.5(5) . . ?
C47 C48 H48A 119.3 . . ?
C49 C48 H48A 119.3 . . ?
C44 C49 C48 119.8(5) . . ?
C44 C49 H49A 120.1 . . ?
C48 C49 H49A 120.1 . . ?
O14 C50 O15 124.5(3) . . ?
O14 C50 C47 117.5(3) . . ?
O15 C50 C47 117.9(3) . . ?
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 2.054(2) . ?
Co1 O10 2.088(3) . ?
Co1 O14 2.106(3) 2_764 ?
Co1 O9 2.118(3) 1_655 ?
Co1 N4 2.133(3) 1_554 ?
Co1 O16 2.147(2) . ?
Co2 O8 2.063(3) 1_655 ?
Co2 O5 2.069(2) . ?
Co2 O17 2.118(3) . ?
Co2 O16 2.134(2) . ?
Co2 N1 2.167(3) . ?
Co2 N5 2.172(3) . ?
S1 O7 1.436(3) . ?
S1 O6 1.442(3) . ?
S1 C29 1.765(4) . ?
S1 C26 1.772(3) . ?
S2 O13 1.439(3) . ?
S2 O12 1.439(4) . ?
S2 C41 1.757(4) . ?
S2 C44 1.772(4) . ?
O1 C7 1.227(5) . ?
O2 C8 1.223(5) . ?
O3 C21 1.139(7) . ?
O4 C22 1.246(4) . ?
O5 C22 1.257(4) . ?
O8 C36 1.261(5) . ?
O9 C36 1.248(4) . ?
O10 C37 1.249(4) . ?
O11 C37 1.262(5) . ?
O14 C50 1.247(4) . ?
O15 C50 1.256(4) . ?
O16 H16B 0.8501 . ?
O16 H16C 0.8501 . ?
O17 H17C 0.8504 . ?
O17 H17D 0.8499 . ?
O19 H19C 0.8502 . ?
O19 H19D 0.8501 . ?
O20 H20E 0.8499 . ?
O20 H20F 0.8500 . ?
N1 C1 1.341(5) . ?
N1 C5 1.341(5) . ?
N2 C7 1.315(5) . ?
N2 C6 1.436(6) . ?
N2 H2A 0.8600 . ?
N3 C8 1.309(6) . ?
N3 C9 1.476(6) . ?
N3 H3A 0.8600 . ?
N4 C13 1.335(5) . ?
N4 C14 1.339(5) . ?
N5 C15 1.285(6) . ?
N5 C19 1.390(7) . ?
N5 C19' 1.451(11) . ?
N6 C21 1.618(12) . ?
N6 C20 1.635(9) . ?
N6 C20' 1.837(12) . ?
C1 C2 1.378(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.368(7) . ?
C2 H2B 0.9300 . ?
C3 C4 1.380(6) . ?
C3 H3B 0.9300 . ?
C4 C5 1.379(5) . ?
C4 C6 1.500(6) . ?
C5 H5A 0.9300 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C7 C8 1.530(7) . ?
C9 C10 1.516(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.376(6) . ?
C10 C14 1.388(5) . ?
C11 C12 1.378(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.372(6) . ?
C12 H12B 0.9300 . ?
C13 H13B 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.361(6) . ?
C15 H15A 0.9300 . ?
C16 C17' 1.335(14) . ?
C16 C17 1.347(9) . ?
C16 H16A 0.9300 . ?
O18 H18A 0.8500 . ?
O18 H18B 0.8501 . ?
C17 C18 1.373(11) . ?
C17 H17A 0.9300 . ?
C18 C19 1.375(9) . ?
C18 C20 1.505(8) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9701 . ?
C20 H20B 0.9699 . ?
O18' H18D 0.8500 . ?
O18' H18E 0.8500 . ?
C17' C18' 1.384(18) . ?
C17' H17B 0.9300 . ?
C18' C19' 1.372(14) . ?
C18' C20' 1.506(14) . ?
C19' H19B 0.9300 . ?
C20' H20C 0.9700 . ?
C20' H20D 0.9700 . ?
C21 C21 1.337(13) 2_766 ?
C22 C23 1.522(5) . ?
C23 C24 1.385(5) . ?
C23 C28 1.386(5) . ?
C24 C25 1.377(5) . ?
C24 H24A 0.9300 . ?
C25 C26 1.380(5) . ?
C25 H25A 0.9300 . ?
C26 C27 1.384(5) . ?
C27 C28 1.377(5) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.373(5) . ?
C29 C35 1.375(6) . ?
C30 C31 1.377(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.385(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.376(5) . ?
C32 C36 1.512(5) . ?
C33 C35 1.383(6) . ?
C33 H33A 0.9300 . ?
C35 H35A 0.9300 . ?
C37 C38 1.501(5) . ?
C38 C39 1.378(5) . ?
C38 C43 1.383(5) . ?
C39 C40 1.381(6) . ?
C39 H39A 0.9300 . ?
C40 C41 1.378(6) . ?
C40 H40A 0.9300 . ?
C41 C42 1.376(6) . ?
C42 C43 1.372(6) . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9300 . ?
C44 C49 1.345(7) . ?
C44 C45 1.366(6) . ?
C45 C46 1.389(6) . ?
C45 H45A 0.9300 . ?
C46 C47 1.370(6) . ?
C46 H46A 0.9300 . ?
C47 C48 1.350(6) . ?
C47 C50 1.510(5) . ?
C48 C49 1.391(7) . ?
C48 H48A 0.9300 . ?
C49 H49A 0.9300 . ?
