#------------------------------------------------------------------------------
#$Date: 2016-03-05 10:40:05 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177713 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/06/1540685.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_1540685
loop_
_publ_author_name
'Vallejo, Julia'
'Fortea-Pérez, Francisco R.'
'Pardo, Emilio'
'Benmansour, Samia'
'Castro, Isabel'
'Krzystek, J.'
'Armentano, Donatella'
'Cano, Joan'
_publ_section_title
;
 Guest-dependent single-ion magnet behaviour in a cobalt(ii)
 metal--organic framework
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              2286
_journal_paper_doi               10.1039/C5SC04461H
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C84 H72 Co N6 S2'
_chemical_formula_weight         1288.52
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-07-30 deposited with the CCDC.
2015-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.629(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.601(4)
_cell_length_b                   21.039(4)
_cell_length_c                   27.275(5)
_cell_measurement_reflns_used    7466
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.59
_cell_measurement_theta_min      2.23
_cell_volume                     15440(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_unetI/netI     0.1269
_diffrn_reflns_laue_measured_fraction_full 0.920
_diffrn_reflns_laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            55448
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.166
_diffrn_reflns_theta_min         1.229
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_description       cubic/prism
_exptl_crystal_F_000             5416
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'sc to sc after immersing crsystals in a solution of toluene'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         13092
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.2071
_refine_ls_R_factor_gt           0.1359
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3739
_refine_ls_wR_factor_ref         0.4006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6181
_reflns_number_total             13092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc04461h2.cif
_cod_data_source_block           1@TOL
_cod_depositor_comments
'Adding full bibliography for 1540680--1540686.cif.'
_cod_database_code               1540685
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Co1 Co 0.2500 0.7500 0.0000 0.0207(4) Uani 1 2 d S . P
Co2 Co 1.0000 0.80967(6) 0.2500 0.0402(5) Uani 1 2 d S T P
N1 N 0.2692(2) 0.74873(19) 0.0856(3) 0.0244(13) Uani 1 1 d . . .
C1 C 0.2892(3) 0.7490(3) 0.1342(4) 0.041(2) Uani 1 1 d . . .
S1 S 0.31874(12) 0.75191(15) 0.20640(12) 0.0924(10) Uani 1 1 d . . .
N2 N 0.9818(2) 0.8074(3) 0.1646(4) 0.0485(19) Uani 1 1 d . . .
C2 C 0.9618(3) 0.8091(4) 0.1160(5) 0.058(3) Uani 1 1 d . . .
S2 S 0.93233(13) 0.8132(2) 0.04539(15) 0.1278(14) Uani 1 1 d . . .
N3 N 0.32876(18) 0.7603(2) 0.0270(2) 0.0280(14) Uani 1 1 d . . .
N4 N 0.9199(2) 0.8092(3) 0.2204(3) 0.0404(16) Uani 1 1 d . . .
N5 N 1.0000 0.7129(2) 0.2500 0.0043(13) Uiso 1 2 d S . P
N7 N 0.2460(2) 0.8581(2) 0.0005(3) 0.0397(16) Uani 1 1 d . . .
N6 N 1.0000 0.9158(4) 0.2500 0.051(3) Uani 1 2 d S T P
C3 C 0.3460(3) 0.7468(3) -0.0060(4) 0.052(2) Uani 1 1 d . . .
H3 H 0.3233 0.7300 -0.0431 0.062 Uiso 1 1 calc R U .
C4 C 0.3946(3) 0.7549(4) 0.0088(4) 0.051(2) Uani 1 1 d . . .
H4 H 0.4050 0.7420 -0.0167 0.061 Uiso 1 1 calc R U .
C5 C 0.4296(3) 0.7837(4) 0.0640(4) 0.049(2) Uani 1 1 d . . .
C6 C 0.4119(3) 0.7992(4) 0.0983(4) 0.055(2) Uani 1 1 d . . .
H6 H 0.4334 0.8179 0.1349 0.066 Uiso 1 1 calc R U .
C7 C 0.3624(3) 0.7879(3) 0.0797(4) 0.046(2) Uani 1 1 d . . .
H7 H 0.3509 0.7996 0.1044 0.055 Uiso 1 1 calc R U .
C8 C 0.4804(3) 0.7940(4) 0.0792(4) 0.057(2) Uani 1 1 d . . .
C9 C 0.5233(3) 0.8005(4) 0.0936(4) 0.059(2) Uani 1 1 d . . .
C10 C 0.5740(3) 0.8039(4) 0.1073(4) 0.050(2) Uani 1 1 d . . .
C11 C 0.5883(3) 0.7758(6) 0.0730(5) 0.097(4) Uani 1 1 d . . .
H11 H 0.5642 0.7538 0.0393 0.117 Uiso 1 1 calc R U .
C12 C 0.6371(3) 0.7788(6) 0.0861(5) 0.099(4) Uani 1 1 d . . .
H12 H 0.6456 0.7620 0.0600 0.119 Uiso 1 1 calc R U .
C13 C 0.6726(3) 0.8058(4) 0.1364(4) 0.052(2) Uani 1 1 d . . .
C14 C 0.6598(3) 0.8291(5) 0.1729(5) 0.076(3) Uani 1 1 d . . .
H14 H 0.6845 0.8479 0.2081 0.091 Uiso 1 1 calc R U .
C15 C 0.6112(3) 0.8261(5) 0.1597(5) 0.087(3) Uani 1 1 d . . .
H15 H 0.6034 0.8396 0.1874 0.105 Uiso 1 1 calc R U .
C16 C 0.7247(3) 0.8059(4) 0.1524(4) 0.057(2) Uani 1 1 d . . .
C17 C 0.7665(3) 0.8085(4) 0.1654(4) 0.053(2) Uani 1 1 d . . .
C18 C 0.8188(3) 0.8083(4) 0.1834(4) 0.050(2) Uani 1 1 d . . .
C19 C 0.8352(2) 0.7818(4) 0.1496(4) 0.055(2) Uani 1 1 d . . .
H19 H 0.8124 0.7626 0.1137 0.066 Uiso 1 1 calc R U .
C20 C 0.8863(3) 0.7841(3) 0.1698(4) 0.049(2) Uani 1 1 d . . .
H20 H 0.8974 0.7670 0.1462 0.059 Uiso 1 1 calc R U .
C21 C 0.8547(3) 0.8346(4) 0.2376(4) 0.050(2) Uani 1 1 d . . .
H21 H 0.8448 0.8520 0.2621 0.059 Uiso 1 1 calc R U .
C22 C 0.9045(2) 0.8345(3) 0.2544(3) 0.0418(19) Uani 1 1 d . . .
H22 H 0.9283 0.8525 0.2904 0.050 Uiso 1 1 calc R U .
C23 C 0.9769(3) 0.6716(3) 0.2708(4) 0.057(2) Uani 1 1 d . . .
H23 H 0.9599 0.6925 0.2863 0.069 Uiso 1 1 calc R U .
C24 C 0.9756(3) 0.6066(3) 0.2720(4) 0.060(2) Uani 1 1 d . . .
H24 H 0.9585 0.5851 0.2872 0.072 Uiso 1 1 calc R U .
C25 C 1.0000 0.5733(6) 0.2500 0.062(4) Uani 1 2 d S T P
C26 C 0.9965(3) 0.9498(4) 0.2875(4) 0.066(3) Uani 1 1 d . . .
H26 H 0.9918 0.9276 0.3147 0.079 Uiso 1 1 calc R U .
C27 C 0.9989(3) 1.0144(4) 0.2912(4) 0.060(2) Uani 1 1 d . . .
H27 H 0.9997 1.0349 0.3228 0.071 Uiso 1 1 calc R U .
C28 C 1.0000 1.0503(5) 0.2500 0.039(3) Uani 1 2 d S T P
C29 C 1.0000 1.1140(6) 0.2500 0.074(4) Uani 1 2 d S T P
C30 C 1.0000 1.1748(4) 0.2500 0.048(3) Uani 1 2 d S T P
C31 C 1.0000 1.2424(5) 0.2500 0.066(4) Uani 1 2 d S T P
C32 C 0.9663(3) 1.2768(4) 0.2572(4) 0.053(2) Uani 1 1 d . . .
H32 H 0.9426 1.2540 0.2618 0.064 Uiso 1 1 calc R U .
C33 C 0.9651(3) 1.3427(3) 0.2581(4) 0.052(2) Uani 1 1 d . . .
H33 H 0.9416 1.3640 0.2639 0.062 Uiso 1 1 calc R U .
C34 C 1.0000 1.3784(6) 0.2500 0.068(4) Uani 1 2 d S T P
C35 C 1.0000 1.4462(6) 0.2500 0.059(4) Uani 1 2 d S T P
C36 C 1.0000 1.5054(5) 0.2500 0.070(4) Uani 1 2 d S T P
C37 C 0.2337(3) 0.8868(3) 0.0348(3) 0.0392(19) Uani 1 1 d . . .
H37 H 0.2249 0.8635 0.0580 0.047 Uiso 1 1 calc R U .
C38 C 0.2343(3) 0.9536(3) 0.0346(3) 0.0409(18) Uiso 1 1 d . . .
H38 H 0.2254 0.9755 0.0583 0.049 Uiso 1 1 calc R U .
C39 C 0.2468(3) 0.9878(3) 0.0029(3) 0.046(2) Uani 1 1 d . . .
C40 C 0.2607(3) 0.9537(3) -0.0311(3) 0.041(2) Uani 1 1 d . . .
H40 H 0.2710 0.9757 -0.0535 0.050 Uiso 1 1 calc R U .
C41 C 0.2591(3) 0.8866(3) -0.0317(4) 0.043(2) Uani 1 1 d . . .
H41 H 0.2674 0.8628 -0.0551 0.051 Uiso 1 1 calc R U .
C42 C 0.2484(2) 1.0579(3) 0.0024(3) 0.0327(18) Uani 1 1 d . . .
C43 C 0.2485(3) 1.1152(3) 0.0023(3) 0.048(2) Uani 1 1 d . . .
C44 C 0.2499(2) 1.1835(2) 0.0014(3) 0.0273(17) Uani 1 1 d . . .
C45 C 0.2147(2) 1.2184(3) 0.0073(3) 0.0372(19) Uani 1 1 d . . .
H45 H 0.1909 1.1969 0.0125 0.045 Uiso 1 1 calc R U .
C46 C 0.2851(2) 1.2155(3) -0.0055(3) 0.0344(18) Uani 1 1 d . . .
H46 H 0.3091 1.1921 -0.0090 0.041 Uiso 1 1 calc R U .
C7S C 0.3856(11) 0.6194(13) 0.3579(15) 0.359(18) Uiso 1 1 d DG . .
C8S C 0.3387(14) 0.6332(17) 0.3108(11) 1.34(16) Uiso 1 1 d G . .
H8S H 0.3352 0.6470 0.2757 1.605 Uiso 1 1 calc R U .
C9S C 0.2970(9) 0.6268(15) 0.3151(9) 0.54(3) Uiso 1 1 d G . .
H9S H 0.2650 0.6362 0.2829 0.653 Uiso 1 1 calc R U .
C10S C 0.3021(6) 0.6066(11) 0.3665(11) 0.38(2) Uiso 1 1 d G . .
H10S H 0.2736 0.6022 0.3694 0.461 Uiso 1 1 calc R U .
C11S C 0.3490(8) 0.5928(8) 0.4136(8) 0.180(7) Uiso 1 1 d G . .
H11S H 0.3525 0.5790 0.4487 0.216 Uiso 1 1 calc R U .
C12S C 0.3907(5) 0.5992(10) 0.4093(11) 0.39(2) Uiso 1 1 d G . .
H12S H 0.4228 0.5898 0.4415 0.467 Uiso 1 1 calc R U .
C7S1 C 0.4308(5) 0.6350(7) 0.3430(6) 0.137(5) Uiso 1 1 d D . .
H7S1 H 0.4261 0.6779 0.3271 0.206 Uiso 1 1 calc R U .
H7S2 H 0.4286 0.6040 0.3150 0.206 Uiso 1 1 calc R U .
H7S3 H 0.4635 0.6320 0.3785 0.206 Uiso 1 1 calc R U .
C19S C 0.1548(9) 0.7824(7) 0.1456(7) 0.44(3) Uani 1 1 d G . .
H19S H 0.1682 0.7410 0.1580 0.522 Uiso 1 1 calc R U .
C20S C 0.1856(5) 0.8325(11) 0.1508(5) 0.43(4) Uani 1 1 d G . .
H20S H 0.2201 0.8253 0.1668 0.521 Uiso 1 1 calc R U .
C21S C 0.1659(6) 0.8930(9) 0.1326(7) 0.35(3) Uani 1 1 d G . .
H21S H 0.1870 0.9272 0.1362 0.423 Uiso 1 1 calc R U .
C22S C 0.1155(7) 0.9035(7) 0.1092(7) 0.29(2) Uani 1 1 d G . .
H22S H 0.1020 0.9449 0.0968 0.349 Uiso 1 1 calc R U .
C23S C 0.0847(5) 0.8535(10) 0.1040(6) 0.252(16) Uani 1 1 d G . .
H23S H 0.0502 0.8606 0.0880 0.302 Uiso 1 1 calc R U .
C24S C 0.1043(8) 0.7929(8) 0.1221(7) 0.253(13) Uiso 1 1 d DG . .
C25S C 0.0825(10) 0.7209(11) 0.1232(13) 0.295(14) Uiso 1 1 d D . .
H25A H 0.0466 0.7235 0.1072 0.442 Uiso 1 1 calc R U .
H25B H 0.0990 0.7055 0.1630 0.442 Uiso 1 1 calc R U .
H25C H 0.0890 0.6914 0.1001 0.442 Uiso 1 1 calc R U .
C26S C 0.8185(8) 0.5327(7) 0.2041(9) 0.64(5) Uiso 1 1 d G . .
H26S H 0.8058 0.5640 0.2182 0.771 Uiso 1 1 calc R U .
C27S C 0.8166(7) 0.4688(8) 0.2157(8) 0.44(3) Uiso 1 1 d G . .
H27S H 0.8026 0.4563 0.2376 0.533 Uiso 1 1 calc R U .
C28S C 0.8353(5) 0.4231(5) 0.1951(6) 0.148(6) Uiso 1 1 d G . .
H28S H 0.8340 0.3794 0.2030 0.177 Uiso 1 1 calc R U .
C29S C 0.8559(5) 0.4414(7) 0.1631(6) 0.192(8) Uiso 1 1 d G . .
H29S H 0.8686 0.4102 0.1490 0.231 Uiso 1 1 calc R U .
C30S C 0.8578(6) 0.5053(8) 0.1515(7) 0.363(19) Uiso 1 1 d G . .
H30S H 0.8718 0.5178 0.1296 0.436 Uiso 1 1 calc R U .
C31S C 0.8391(6) 0.5510(5) 0.1721(7) 0.164(6) Uiso 1 1 d G . .
C32S C 0.8205(8) 0.6248(10) 0.1739(10) 0.223(9) Uiso 1 1 d . . .
H32A H 0.7841 0.6262 0.1528 0.335 Uiso 1 1 calc R U .
H32B H 0.8326 0.6540 0.1559 0.335 Uiso 1 1 calc R U .
H32C H 0.8339 0.6375 0.2140 0.335 Uiso 1 1 calc R U .
C33S C 0.7865(5) 0.4104(8) 0.8505(6) 0.196(8) Uiso 1 1 d G . .
H33S H 0.7614 0.3825 0.8235 0.235 Uiso 1 1 calc R U .
C34S C 0.8282(6) 0.3860(6) 0.8993(7) 0.186(7) Uiso 1 1 d G . .
H34S H 0.8316 0.3413 0.9056 0.223 Uiso 1 1 calc R U .
C35S C 0.8648(5) 0.4268(9) 0.9388(6) 0.235(10) Uiso 1 1 d G . .
H35S H 0.8933 0.4101 0.9722 0.281 Uiso 1 1 calc R U .
C36S C 0.8598(6) 0.4920(8) 0.9296(7) 0.239(10) Uiso 1 1 d G . .
H36S H 0.8848 0.5199 0.9566 0.286 Uiso 1 1 calc R U .
C37S C 0.8181(8) 0.5165(6) 0.8808(9) 0.275(13) Uiso 1 1 d G . .
H37S H 0.8146 0.5611 0.8745 0.330 Uiso 1 1 calc R U .
C38S C 0.7814(5) 0.4757(9) 0.8413(6) 0.220(9) Uiso 1 1 d G . .
C39S C 0.7361(9) 0.4975(12) 0.7855(11) 0.251(11) Uiso 1 1 d . . .
H39A H 0.7361 0.5440 0.7833 0.377 Uiso 1 1 calc R U .
H39B H 0.7060 0.4834 0.7842 0.377 Uiso 1 1 calc R U .
H39C H 0.7367 0.4793 0.7528 0.377 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Co1 N1 180.0(3) 7_565 .
N1 Co1 N3 90.7(2) 7_565 7_565
N1 Co1 N3 89.3(2) . 7_565
N1 Co1 N3 89.3(2) 7_565 .
N1 Co1 N3 90.7(2) . .
N3 Co1 N3 180.0 7_565 .
N1 Co1 N7 90.5(2) 7_565 .
N1 Co1 N7 89.5(2) . .
N3 Co1 N7 92.51(19) 7_565 .
N3 Co1 N7 87.49(19) . .
N1 Co1 N7 89.5(2) 7_565 7_565
N1 Co1 N7 90.5(2) . 7_565
N3 Co1 N7 87.49(19) 7_565 7_565
N3 Co1 N7 92.51(19) . 7_565
N7 Co1 N7 180.0 . 7_565
N5 Co2 N2 88.68(17) . 2_755
N5 Co2 N2 88.68(17) . .
N2 Co2 N2 177.4(3) 2_755 .
N5 Co2 N4 89.75(14) . 2_755
N2 Co2 N4 90.0(2) 2_755 2_755
N2 Co2 N4 90.0(2) . 2_755
N5 Co2 N4 89.76(14) . .
N2 Co2 N4 90.0(2) 2_755 .
N2 Co2 N4 90.0(2) . .
N4 Co2 N4 179.5(3) 2_755 .
N5 Co2 N6 180.0 . .
N2 Co2 N6 91.32(17) 2_755 .
N2 Co2 N6 91.32(17) . .
N4 Co2 N6 90.25(14) 2_755 .
N4 Co2 N6 90.24(14) . .
C1 N1 Co1 165.9(6) . .
N1 C1 S1 178.2(6) . .
C2 N2 Co2 164.7(7) . .
N2 C2 S2 178.8(9) . .
C3 N3 C7 115.7(6) . .
C3 N3 Co1 123.7(5) . .
C7 N3 Co1 120.3(5) . .
C20 N4 C22 118.9(6) . .
C20 N4 Co2 121.1(5) . .
C22 N4 Co2 119.9(4) . .
C23 N5 C23 105.0(7) . 2_755
C23 N5 Co2 127.5(4) . .
C23 N5 Co2 127.5(4) 2_755 .
C41 N7 C37 125.4(6) . .
C41 N7 Co1 114.8(5) . .
C37 N7 Co1 119.6(5) . .
C26 N6 C26 113.4(11) 2_755 .
C26 N6 Co2 123.3(5) 2_755 .
C26 N6 Co2 123.3(5) . .
N3 C3 C4 125.1(8) . .
C3 C4 C5 118.8(8) . .
C6 C5 C8 124.1(8) . .
C6 C5 C4 116.6(7) . .
C8 C5 C4 119.2(8) . .
C5 C6 C7 120.0(8) . .
N3 C7 C6 123.7(8) . .
C9 C8 C5 177.1(10) . .
C8 C9 C10 175.0(10) . .
C11 C10 C15 116.8(8) . .
C11 C10 C9 121.4(8) . .
C15 C10 C9 121.0(9) . .
C10 C11 C12 121.6(9) . .
C13 C12 C11 119.8(9) . .
C14 C13 C12 119.1(8) . .
C14 C13 C16 120.3(8) . .
C12 C13 C16 120.5(8) . .
C13 C14 C15 120.9(9) . .
C10 C15 C14 120.9(10) . .
C17 C16 C13 177.4(9) . .
C16 C17 C18 176.7(9) . .
C19 C18 C21 118.4(7) . .
C19 C18 C17 121.9(7) . .
C21 C18 C17 119.7(8) . .
C18 C19 C20 118.5(7) . .
N4 C20 C19 123.1(8) . .
C22 C21 C18 119.4(7) . .
N4 C22 C21 121.6(7) . .
C24 C23 N5 130.3(8) . .
C23 C24 C25 117.5(9) . .
C24 C25 C24 119.4(11) . 2_755
C24 C25 C36 120.3(5) . 1_545
C24 C25 C36 120.3(5) 2_755 1_545
N6 C26 C27 125.5(10) . .
C26 C27 C28 120.9(9) . .
C29 C28 C27 123.4(5) . 2_755
C29 C28 C27 123.4(5) . .
C27 C28 C27 113.1(10) 2_755 .
C30 C29 C28 180.0 . .
C29 C30 C31 180.0 . .
C32 C31 C32 117.0(10) 2_755 .
C32 C31 C30 121.5(5) 2_755 .
C32 C31 C30 121.5(5) . .
C31 C32 C33 123.6(8) . .
C32 C33 C34 119.3(8) . .
C35 C34 C33 121.4(5) . .
C35 C34 C33 121.4(5) . 2_755
C33 C34 C33 117.2(11) . 2_755
C36 C35 C34 180.0 . .
C35 C36 C25 180.0 . 1_565
N7 C37 C38 116.1(7) . .
C39 C38 C37 123.6(7) . .
C38 C39 C40 116.8(6) . .
C38 C39 C42 124.8(7) . .
C40 C39 C42 118.4(7) . .
C41 C40 C39 119.5(7) . .
N7 C41 C40 118.6(7) . .
C43 C42 C39 177.9(8) . .
C42 C43 C44 177.9(8) . .
C46 C44 C45 119.6(5) . .
C46 C44 C43 121.2(6) . .
C45 C44 C43 119.2(6) . .
C46 C45 C44 119.9(6) 7_575 .
C45 C46 C44 120.5(6) 7_575 .
C8S C7S C12S 120.0 . .
C8S C7S C7S1 111(2) . .
C12S C7S C7S1 129(2) . .
C7S C8S C9S 120.0 . .
C10S C9S C8S 120.0 . .
C9S C10S C11S 120.0 . .
C10S C11S C12S 120.0 . .
C11S C12S C7S 120.0 . .
C20S C19S C24S 120.0 . .
C21S C20S C19S 120.0 . .
C22S C21S C20S 120.0 . .
C21S C22S C23S 120.0 . .
C24S C23S C22S 120.0 . .
C23S C24S C19S 120.0 . .
C23S C24S C25S 136.5(18) . .
C19S C24S C25S 103.5(18) . .
C27S C26S C31S 120.0 . .
C28S C27S C26S 120.0 . .
C27S C28S C29S 120.0 . .
C30S C29S C28S 120.0 . .
C29S C30S C31S 120.0 . .
C30S C31S C26S 120.0 . .
C30S C31S C32S 152.3(14) . .
C26S C31S C32S 87.2(14) . .
C34S C33S C38S 120.0 . .
C33S C34S C35S 120.0 . .
C36S C35S C34S 120.0 . .
C35S C36S C37S 120.0 . .
C38S C37S C36S 120.0 . .
C37S C38S C33S 120.0 . .
C37S C38S C39S 123.8(18) . .
C33S C38S C39S 116.1(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.082(6) 7_565
Co1 N1 2.082(6) .
Co1 N3 2.205(5) 7_565
Co1 N3 2.205(5) .
Co1 N7 2.277(5) .
Co1 N7 2.277(5) 7_565
Co2 N5 2.035(6) .
Co2 N2 2.087(9) 2_755
Co2 N2 2.087(9) .
Co2 N4 2.216(6) 2_755
Co2 N4 2.216(6) .
Co2 N6 2.234(8) .
N1 C1 1.130(9) .
C1 S1 1.681(10) .
N2 C2 1.129(10) .
C2 S2 1.645(12) .
N3 C3 1.306(10) .
N3 C7 1.388(9) .
N4 C20 1.332(9) .
N4 C22 1.362(9) .
N5 C23 1.429(9) .
N5 C23 1.429(9) 2_755
N7 C41 1.296(9) .
N7 C37 1.333(9) .
N6 C26 1.300(8) 2_755
N6 C26 1.300(8) .
C3 C4 1.378(10) .
C4 C5 1.452(11) .
C5 C6 1.358(11) .
C5 C8 1.447(10) .
C6 C7 1.390(10) .
C8 C9 1.205(10) .
C9 C10 1.444(11) .
C10 C11 1.369(12) .
C10 C15 1.372(12) .
C11 C12 1.389(12) .
C12 C13 1.360(12) .
C13 C14 1.350(12) .
C13 C16 1.463(11) .
C14 C15 1.385(12) .
C16 C17 1.177(10) .
C17 C18 1.457(11) .
C18 C19 1.388(11) .
C18 C21 1.421(11) .
C19 C20 1.409(10) .
C21 C22 1.388(10) .
C23 C24 1.368(10) .
C24 C25 1.390(10) .
C25 C24 1.391(10) 2_755
C25 C36 1.427(15) 1_545
C26 C27 1.362(11) .
C27 C28 1.370(10) .
C28 C29 1.341(15) .
C28 C27 1.370(10) 2_755
C29 C30 1.278(15) .
C30 C31 1.422(13) .
C31 C32 1.385(9) 2_755
C31 C32 1.385(9) .
C32 C33 1.387(10) .
C33 C34 1.444(10) .
C34 C35 1.426(17) .
C34 C33 1.444(10) 2_755
C35 C36 1.246(14) .
C36 C25 1.427(15) 1_565
C37 C38 1.405(9) .
C38 C39 1.332(11) .
C39 C40 1.415(11) .
C39 C42 1.475(9) .
C40 C41 1.413(8) .
C42 C43 1.207(9) .
C43 C44 1.437(9) .
C44 C46 1.397(9) .
C44 C45 1.410(9) .
C45 C46 1.390(8) 7_575
C46 C45 1.390(8) 7_575
C7S C8S 1.3900 .
C7S C12S 1.3900 .
C7S C7S1 1.708(15) .
C8S C9S 1.3900 .
C9S C10S 1.3900 .
C10S C11S 1.3900 .
C11S C12S 1.3900 .
C19S C20S 1.3900 .
C19S C24S 1.3900 .
C20S C21S 1.3900 .
C21S C22S 1.3900 .
C22S C23S 1.3900 .
C23S C24S 1.3900 .
C24S C25S 1.672(17) .
C26S C27S 1.3900 .
C26S C31S 1.3900 .
C27S C28S 1.3900 .
C28S C29S 1.3900 .
C29S C30S 1.3900 .
C30S C31S 1.3900 .
C31S C32S 1.67(2) .
C33S C34S 1.3900 .
C33S C38S 1.3900 .
C34S C35S 1.3900 .
C35S C36S 1.3900 .
C36S C37S 1.3900 .
C37S C38S 1.3900 .
C38S C39S 1.51(2) .
