#------------------------------------------------------------------------------
#$Date: 2016-03-05 10:40:05 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177713 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/06/1540681.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_1540681
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 H52 Cl14 Co N6 S2'
_chemical_formula_weight         1764.66
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                99.319(5)
_cell_angle_beta                 100.076(5)
_cell_angle_gamma                107.842(5)
_cell_formula_units_Z            2
_cell_length_a                   13.593(5)
_cell_length_b                   17.194(5)
_cell_length_c                   18.450(5)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.74
_cell_measurement_theta_min      2.30
_cell_volume                     3933(2)
_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 0.580
_diffrn_measured_fraction_theta_max 0.986
_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  0.0728
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_laue_measured_fraction_full 0.580
_diffrn_reflns_laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            59588
_diffrn_reflns_point_group_measured_fraction_full 0.580
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         20.925
_diffrn_reflns_theta_min         1.152
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       cubic/prism
_exptl_crystal_F_000             1790
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichlorobenzene/methanol solution 4:1'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         4.151
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.434
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         8262
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      2.435
_refine_ls_R_factor_all          0.2422
_refine_ls_R_factor_gt           0.2181
_refine_ls_shift/su_max          0.002
_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          0.5409
_refine_ls_wR_factor_ref         0.5584
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5878
_reflns_number_total             8262
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc04461h2.cif
_cod_data_source_block           1@DCB
_cod_depositor_comments
'Adding full bibliography for 1540680--1540686.cif.'
_cod_database_code               1540681
_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
Co1 Co 1.0000 0.0000 0.0000 0.0174(9) Uani 1 2 d S . P
Co2 Co 0.0000 0.5000 0.5000 0.0190(9) Uani 1 2 d S . P
N1S N 0.8999(11) -0.1181(8) 0.0049(7) 0.025(3) Uani 1 1 d . . .
C1S C 0.8297(14) -0.1756(11) -0.0047(9) 0.032(4) Uani 1 1 d . . .
N1 N 0.8950(7) 0.0548(6) 0.0568(5) 0.001(2) Uiso 1 1 d . . .
N2S N 0.0967(11) 0.6194(9) 0.4984(7) 0.032(3) Uani 1 1 d . . .
N2 N 0.1057(8) 0.4431(6) 0.4453(6) 0.006(2) Uiso 1 1 d . . .
C2S C 0.1522(12) 0.6882(12) 0.5080(8) 0.028(4) Uani 1 1 d . . .
S1 S 0.7178(5) -0.2526(4) -0.0112(4) 0.091(2) Uani 1 1 d . . .
S2 S 0.2254(4) 0.7859(3) 0.5238(3) 0.0638(17) Uani 1 1 d . . .
N3 N 0.0997(9) 0.5057(8) 0.6102(7) 0.024(3) Uani 1 1 d . . .
N4 N 0.8934(9) -0.0078(8) -0.1100(6) 0.021(3) Uani 1 1 d . . .
C1 C 0.8827(14) 0.1239(10) 0.0351(9) 0.037(4) Uani 1 1 d . . .
H1A H 0.9215 0.1499 0.0022 0.044 Uiso 1 1 calc R U .
C2 C 0.8133(15) 0.1533(12) 0.0626(11) 0.049(5) Uani 1 1 d . . .
H2A H 0.7945 0.1961 0.0432 0.059 Uiso 1 1 calc R U .
C3 C 0.8525(17) 0.0290(12) 0.1089(10) 0.053(5) Uani 1 1 d . . .
H3A H 0.8699 -0.0145 0.1279 0.063 Uiso 1 1 calc R U .
C4 C 0.7864(14) 0.0589(11) 0.1379(10) 0.042(5) Uani 1 1 d . . .
H4A H 0.7526 0.0326 0.1728 0.051 Uiso 1 1 calc R U .
C5 C 0.7660 0.1223 0.1207 0.030 Uiso 1 1 d . . .
C6 C 0.7010(16) 0.1628(12) 0.1534(11) 0.047(5) Uani 1 1 d . . .
C7 C 0.6394(13) 0.1846(10) 0.1808(9) 0.028(4) Uani 1 1 d . . .
C8 C 0.5690(12) 0.2203(10) 0.2198(11) 0.043(5) Uani 1 1 d . . .
C9 C 0.5686(12) 0.2157(10) 0.2935(10) 0.035(4) Uani 1 1 d . . .
H9A H 0.6147 0.1920 0.3196 0.042 Uiso 1 1 calc R U .
C10 C 0.5036(12) 0.2444(12) 0.3296(10) 0.045(5) Uani 1 1 d . . .
H10A H 0.5010 0.2394 0.3798 0.054 Uiso 1 1 calc R U .
C11 C 0.4391(13) 0.2826(10) 0.2888(10) 0.040(5) Uani 1 1 d . . .
C12 C 0.4411(12) 0.2877(10) 0.2163(10) 0.033(4) Uani 1 1 d . . .
H12A H 0.3987 0.3143 0.1906 0.040 Uiso 1 1 calc R U .
C13 C 0.5025(13) 0.2554(10) 0.1813(10) 0.035(4) Uani 1 1 d . . .
H13A H 0.5007 0.2563 0.1298 0.043 Uiso 1 1 calc R U .
C14 C 0.3612(14) 0.3139(12) 0.3244(12) 0.046(5) Uani 1 1 d . . .
C15 C 0.3081(16) 0.3393(13) 0.3545(12) 0.055(6) Uani 1 1 d . . .
C16 C 0.2377 0.3771 0.3846 0.030 Uiso 1 1 d . . .
C17 C 0.1842(13) 0.3394(12) 0.4395(10) 0.043(5) Uani 1 1 d . . .
H17A H 0.1946 0.2920 0.4552 0.052 Uiso 1 1 calc R U .
C18 C 0.1203(14) 0.3758(11) 0.4659(10) 0.043(5) Uani 1 1 d . . .
H18A H 0.0834 0.3530 0.5010 0.051 Uiso 1 1 calc R U .
C19 C 0.1490(13) 0.4728(11) 0.3983(11) 0.043(5) Uani 1 1 d . . .
H19A H 0.1346 0.5197 0.3842 0.052 Uiso 1 1 calc R U .
C20 C 0.2162(13) 0.4435(12) 0.3648(11) 0.048(5) Uani 1 1 d . . .
H20A H 0.2473 0.4690 0.3284 0.057 Uiso 1 1 calc R U .
C21 C 0.1969(14) 0.5555(13) 0.6291(10) 0.048(5) Uani 1 1 d . . .
H21A H 0.2214 0.5937 0.5989 0.058 Uiso 1 1 calc R U .
C22 C 0.2705(14) 0.5539(10) 0.6967(10) 0.037(4) Uiso 1 1 d . . .
H22A H 0.3436 0.5870 0.7061 0.045 Uiso 1 1 calc R U .
C23 C 0.2393(15) 0.5087(12) 0.7446(9) 0.044(5) Uani 1 1 d . . .
C24 C 0.1293(13) 0.4559(10) 0.7236(10) 0.038(4) Uiso 1 1 d . . .
H24A H 0.1006 0.4223 0.7561 0.046 Uiso 1 1 calc R U .
C25 C 0.0657(13) 0.4542(10) 0.6563(9) 0.033(4) Uani 1 1 d . . .
H25A H -0.0052 0.4154 0.6414 0.040 Uiso 1 1 calc R U .
C26 C 0.3024(14) 0.5048(9) 0.8079(11) 0.040(5) Uani 1 1 d . . .
C27 C 0.3669(15) 0.5055(12) 0.8703(12) 0.052(5) Uani 1 1 d . . .
C28 C 0.4305(15) 0.5013(11) 0.9337(9) 0.036(4) Uani 1 1 d . . .
C29 C 0.5378(15) 0.5509(12) 0.9561(10) 0.045(5) Uani 1 1 d . . .
H29A H 0.5650 0.5871 0.9250 0.053 Uiso 1 1 calc R U .
C30 C 0.3926(13) 0.4489(12) 0.9794(10) 0.044(5) Uani 1 1 d . . .
H30A H 0.3201 0.4135 0.9669 0.053 Uiso 1 1 calc R U .
C31 C 0.7972(14) -0.0602(12) -0.1326(11) 0.046(5) Uani 1 1 d . . .
H31A H 0.7742 -0.0995 -0.1030 0.055 Uiso 1 1 calc R U .
C32 C 0.7263(15) -0.0630(12) -0.1960(11) 0.051(5) Uani 1 1 d . . .
H32A H 0.6564 -0.1032 -0.2084 0.061 Uiso 1 1 calc R U .
C33 C 0.7530(12) -0.0104(10) -0.2414(9) 0.031(4) Uiso 1 1 d . . .
C34 C 0.8582(12) 0.0464(9) -0.2206(8) 0.026(4) Uani 1 1 d . . .
H34A H 0.8829 0.0845 -0.2508 0.032 Uiso 1 1 calc R U .
C35 C 0.9251(13) 0.0454(10) -0.1548(9) 0.036(4) Uiso 1 1 d . . .
H35A H 0.9962 0.0838 -0.1406 0.043 Uiso 1 1 calc R U .
C36 C 0.6829(15) -0.0128(12) -0.3070(11) 0.050(5) Uiso 1 1 d . . .
C37 C 0.6242(16) -0.0092(13) -0.3660(12) 0.061(6) Uiso 1 1 d . . .
C38 C 0.5585(14) -0.0037(12) -0.4318(10) 0.045(5) Uiso 1 1 d . . .
C39 C 0.4777(16) -0.0728(13) -0.4738(11) 0.063(6) Uani 1 1 d . . .
H39A H 0.4643 -0.1245 -0.4586 0.076 Uiso 1 1 calc R U .
C40 C 0.4136(16) -0.0678(13) -0.5400(11) 0.057(5) Uiso 1 1 d . . .
H40A H 0.3507 -0.1138 -0.5657 0.068 Uiso 1 1 calc R U .
Cl1 Cl 0.7133(9) 0.2275(7) 0.7749(6) 0.163(5) Uani 1 1 d . . .
Cl2 Cl 0.8836(5) 0.2375(4) 0.6810(3) 0.084(2) Uani 1 1 d . . .
C1G C 0.851(3) 0.2558(15) 0.8202(14) 0.082(8) Uani 1 1 d . . .
C2G C 0.866(3) 0.265(2) 0.892(2) 0.120(11) Uiso 1 1 d . . .
H2GA H 0.8114 0.2582 0.9194 0.145 Uiso 1 1 calc R U .
C3G C 0.976(4) 0.2886(15) 0.9254(14) 0.146(19) Uani 1 1 d . . .
H3GA H 0.9995 0.3066 0.9790 0.176 Uiso 1 1 calc R U .
C4G C 1.043(3) 0.287(2) 0.891(2) 0.119(12) Uiso 1 1 d . . .
H4GA H 1.1129 0.2976 0.9191 0.143 Uiso 1 1 calc R U .
C5G C 1.028(2) 0.2723(17) 0.8189(18) 0.102(9) Uiso 1 1 d . . .
H5GA H 1.0825 0.2717 0.7929 0.122 Uiso 1 1 calc R U .
C6G C 0.9186(19) 0.2567(14) 0.7816(15) 0.069(7) Uani 1 1 d . . .
Cl3 Cl 0.5836(4) 0.5319(4) 0.4229(4) 0.084(2) Uani 1 1 d . . .
Cl4 Cl 0.4860(7) 0.5350(5) 0.2566(4) 0.111(3) Uani 1 1 d . . .
C7G C 0.4952(14) 0.5810(11) 0.4062(17) 0.070(8) Uani 1 1 d . . .
C8G C 0.4666(17) 0.6211(14) 0.4656(14) 0.068(6) Uani 1 1 d . . .
H8GA H 0.4930 0.6181 0.5159 0.081 Uiso 1 1 calc R U .
C9G C 0.396(2) 0.6677(16) 0.4509(17) 0.098(9) Uani 1 1 d . . .
H9GA H 0.3798 0.6984 0.4919 0.117 Uiso 1 1 calc R U .
C10G C 0.3522(18) 0.6682(15) 0.3774(14) 0.072(7) Uani 1 1 d . . .
H10B H 0.3032 0.6967 0.3675 0.086 Uiso 1 1 calc R U .
C11G C 0.381(2) 0.6271(16) 0.3198(14) 0.084(7) Uani 1 1 d . . .
H11A H 0.3496 0.6270 0.2695 0.101 Uiso 1 1 calc R U .
C12G C 0.4506(17) 0.5862(15) 0.3306(12) 0.066(6) Uani 1 1 d . . .
Cl5 Cl 0.2159(6) 0.5033(5) 0.1019(5) 0.116(3) Uani 1 1 d . . .
Cl6 Cl 0.0999(7) 0.5200(6) -0.0587(6) 0.134(3) Uani 1 1 d . . .
C13G C 0.2856(17) 0.5876(10) 0.0649(12) 0.121(14) Uani 1 1 d G . .
C14G C 0.3888(16) 0.6438(13) 0.0945(10) 0.086(7) Uiso 1 1 d G . .
H14A H 0.4285 0.6424 0.1418 0.103 Uiso 1 1 calc R U .
C15G C 0.4340(14) 0.7022(12) 0.0550(13) 0.154(14) Uiso 1 1 d G . .
H15A H 0.5046 0.7406 0.0753 0.185 Uiso 1 1 calc R U .
C16G C 0.3760(18) 0.7043(12) -0.0141(13) 0.150(13) Uiso 1 1 d G . .
H16A H 0.4069 0.7442 -0.0411 0.180 Uiso 1 1 calc R U .
C17G C 0.2728(18) 0.6481(14) -0.0438(10) 0.126(11) Uiso 1 1 d G . .
H17B H 0.2331 0.6496 -0.0910 0.151 Uiso 1 1 calc R U .
C18G C 0.2275(13) 0.5897(11) -0.0043(13) 0.141(16) Uani 1 1 d G . .
Cl8 Cl 0.8746(8) 0.7145(7) 0.8408(6) 0.162(4) Uani 1 1 d D . .
Cl7 Cl 1.0372(10) 0.6379(7) 0.7833(9) 0.233(8) Uani 1 1 d D . .
C19G C 1.0274(13) 0.7235(9) 0.7420(9) 0.091(8) Uiso 1 1 d DG . .
C20G C 1.0678(14) 0.7686(12) 0.6913(10) 0.107(9) Uiso 1 1 d G . .
H20B H 1.1187 0.7548 0.6673 0.129 Uiso 1 1 calc R U .
C21G C 1.0338(15) 0.8338(11) 0.6756(10) 0.162(14) Uiso 1 1 d G . .
H21B H 1.0615 0.8647 0.6409 0.194 Uiso 1 1 calc R U .
C22G C 0.9594(14) 0.8540(9) 0.7106(10) 0.068(6) Uiso 1 1 d G . .
H22B H 0.9362 0.8986 0.6999 0.081 Uiso 1 1 calc R U .
C23G C 0.9190(12) 0.8089(11) 0.7613(9) 0.137(12) Uiso 1 1 d G . .
H23A H 0.8681 0.8226 0.7852 0.164 Uiso 1 1 calc R U .
C24G C 0.9530(12) 0.7436(9) 0.7770(8) 0.074(7) Uani 1 1 d DG . .
Cl11 Cl 0.2179(13) 0.2876(9) 0.6446(11) 0.246(8) Uani 1 1 d . . .
Cl12 Cl 0.0301(14) 0.1816(11) 0.5408(9) 0.243(9) Uani 1 1 d . . .
C31G C 0.129(2) 0.155(2) 0.5349(19) 0.146(13) Uiso 1 1 d G . .
C32G C 0.220(3) 0.2131(15) 0.5847(15) 0.139(12) Uiso 1 1 d G . .
C33G C 0.319(2) 0.206(2) 0.5833(18) 0.186(18) Uiso 1 1 d G . .
H33A H 0.3813 0.2454 0.6173 0.223 Uiso 1 1 calc R U .
C34G C 0.326(3) 0.140(3) 0.532(2) 0.24(2) Uiso 1 1 d G . .
H34B H 0.3934 0.1348 0.5311 0.289 Uiso 1 1 calc R U .
C35G C 0.235(4) 0.082(2) 0.482(2) 0.25(3) Uiso 1 1 d G . .
H35B H 0.2394 0.0368 0.4473 0.302 Uiso 1 1 calc R U .
C36G C 0.136(3) 0.089(2) 0.4837(19) 0.46(6) Uiso 1 1 d G . .
H36A H 0.0733 0.0493 0.4496 0.547 Uiso 1 1 calc R U .
Cl13 Cl 0.2872(17) 0.1984(18) 0.8137(13) 0.410(18) Uani 1 1 d . . .
Cl14 Cl 0.0950(9) 0.0778(8) 0.7054(7) 0.166(4) Uani 1 1 d . . .
C37G C 0.2210(12) -0.0038(15) 0.6730(15) 0.27(3) Uiso 1 1 d G . .
H37A H 0.1566 -0.0478 0.6464 0.329 Uiso 1 1 calc R U .
C38G C 0.218(2) 0.0714(19) 0.7121(17) 0.187(17) Uiso 1 1 d G . .
C39G C 0.312(3) 0.1357(14) 0.7510(15) 0.146(13) Uiso 1 1 d G . .
C40G C 0.409(2) 0.1249(13) 0.7508(16) 0.34(4) Uiso 1 1 d G . .
H40B H 0.4737 0.1689 0.7774 0.407 Uiso 1 1 calc R U .
C41G C 0.4124(13) 0.0498(14) 0.7118(14) 0.165(15) Uiso 1 1 d G . .
H41A H 0.4788 0.0424 0.7117 0.198 Uiso 1 1 calc R U .
C42G C 0.3182(14) -0.0146(10) 0.6729(9) 0.049(5) Uiso 1 1 d G . .
H42A H 0.3203 -0.0660 0.6462 0.059 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'
Cl Cl 0.1484 0.1585 '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
N1S Co1 N1S 180.0 2_755 .
N1S Co1 N4 89.7(4) 2_755 .
N1S Co1 N4 90.3(4) . .
N1S Co1 N4 90.3(4) 2_755 2_755
N1S Co1 N4 89.7(4) . 2_755
N4 Co1 N4 180.0 . 2_755
N1S Co1 N1 92.8(4) 2_755 .
N1S Co1 N1 87.2(4) . .
N4 Co1 N1 87.0(4) . .
N4 Co1 N1 93.0(4) 2_755 .
N1S Co1 N1 87.2(4) 2_755 2_755
N1S Co1 N1 92.8(4) . 2_755
N4 Co1 N1 93.0(4) . 2_755
N4 Co1 N1 87.0(4) 2_755 2_755
N1 Co1 N1 180.0(4) . 2_755
N2S Co2 N2S 180.0 2_566 .
N2S Co2 N3 91.3(5) 2_566 2_566
N2S Co2 N3 88.7(5) . 2_566
N2S Co2 N3 88.7(5) 2_566 .
N2S Co2 N3 91.3(5) . .
N3 Co2 N3 180.0(6) 2_566 .
N2S Co2 N2 90.3(4) 2_566 2_566
N2S Co2 N2 89.7(4) . 2_566
N3 Co2 N2 87.4(4) 2_566 2_566
N3 Co2 N2 92.6(4) . 2_566
N2S Co2 N2 89.7(4) 2_566 .
N2S Co2 N2 90.3(4) . .
N3 Co2 N2 92.6(4) 2_566 .
N3 Co2 N2 87.4(4) . .
N2 Co2 N2 180.0 2_566 .
C1S N1S Co1 162.5(12) . .
N1S C1S S1 171.5(17) . .
C3 N1 C1 119.4(13) . .
C3 N1 Co1 125.4(11) . .
C1 N1 Co1 115.1(9) . .
C2S N2S Co2 170.7(12) . .
C19 N2 C18 120.6(14) . .
C19 N2 Co2 121.4(10) . .
C18 N2 Co2 118.0(10) . .
N2S C2S S2 177.0(15) . .
C21 N3 C25 118.3(14) . .
C21 N3 Co2 118.4(11) . .
C25 N3 Co2 123.1(10) . .
C31 N4 C35 116.3(14) . .
C31 N4 Co1 122.1(11) . .
C35 N4 Co1 121.5(10) . .
C2 C1 N1 116.5(15) . .
C1 C2 C5 122.0(15) . .
N1 C3 C4 124.0(17) . .
C5 C4 C3 122.2(15) . .
C4 C5 C2 115.0(11) . .
C4 C5 C6 125.9(11) . .
C2 C5 C6 119.1(11) . .
C7 C6 C5 170.5(19) . .
C6 C7 C8 174.6(17) . .
C9 C8 C13 120.0(16) . .
C9 C8 C7 119.3(15) . .
C13 C8 C7 120.6(16) . .
C10 C9 C8 121.1(17) . .
C9 C10 C11 117.1(17) . .
C12 C11 C10 121.3(16) . .
C12 C11 C14 118.3(15) . .
C10 C11 C14 120.3(15) . .
C13 C12 C11 120.1(16) . .
C12 C13 C8 120.4(17) . .
C15 C14 C11 176(2) . .
C14 C15 C16 172(2) . .
C20 C16 C15 124.7(12) . .
C20 C16 C17 117.7(11) . .
C15 C16 C17 117.6(12) . .
C18 C17 C16 115.8(15) . .
N2 C18 C17 122.9(17) . .
N2 C19 C20 124.6(17) . .
C16 C20 C19 118.3(17) . .
N3 C21 C22 120.7(17) . .
C23 C22 C21 122.5(17) . .
C22 C23 C26 125.6(19) . .
C22 C23 C24 115.4(16) . .
C26 C23 C24 119.0(16) . .
C25 C24 C23 119.8(16) . .
N3 C25 C24 122.9(15) . .
C27 C26 C23 176.8(18) . .
C26 C27 C28 177(2) . .
C27 C28 C30 122.1(17) . .
C27 C28 C29 121.1(17) . .
C30 C28 C29 116.9(15) . .
C30 C29 C28 124.5(16) 2_667 .
C29 C30 C28 118.7(16) 2_667 .
N4 C31 C32 124.5(17) . .
C33 C32 C31 121.4(18) . .
C32 C33 C36 122.7(16) . .
C32 C33 C34 116.4(15) . .
C36 C33 C34 120.8(15) . .
C35 C34 C33 118.4(14) . .
N4 C35 C34 122.9(15) . .
C37 C36 C33 176(2) . .
C36 C37 C38 179(2) . .
C39 C38 C40 119.3(18) . 2_654
C39 C38 C37 119.6(17) . .
C40 C38 C37 120.3(18) 2_654 .
C38 C39 C40 119.7(18) . .
C38 C40 C39 120.4(19) 2_654 .
C6G C1G C2G 128(3) . .
C6G C1G Cl1 120(2) . .
C2G C1G Cl1 112(3) . .
C1G C2G C3G 109(3) . .
C4G C3G C2G 125(3) . .
C3G C4G C5G 126(4) . .
C4G C5G C6G 112(3) . .
C1G C6G C5G 120(3) . .
C1G C6G Cl2 122(2) . .
C5G C6G Cl2 118(2) . .
C8G C7G C12G 117.9(18) . .
C8G C7G Cl3 120(2) . .
C12G C7G Cl3 122.1(19) . .
C7G C8G C9G 119(2) . .
C10G C9G C8G 121(2) . .
C11G C10G C9G 119(2) . .
C12G C11G C10G 123(2) . .
C11G C12G C7G 120(2) . .
C11G C12G Cl4 122.4(18) . .
C7G C12G Cl4 117.5(17) . .
C14G C13G C18G 120.0 . .
C14G C13G Cl5 127.6(14) . .
C18G C13G Cl5 112.3(14) . .
C13G C14G C15G 120.0 . .
C14G C15G C16G 120.0 . .
C17G C16G C15G 120.0 . .
C16G C17G C18G 120.0 . .
C17G C18G C13G 120.0 . .
C17G C18G Cl6 110.5(14) . .
C13G C18G Cl6 129.2(14) . .
C20G C19G C24G 120.0 . .
C20G C19G Cl7 141.0(11) . .
C24G C19G Cl7 99.0(11) . .
C19G C20G C21G 120.0 . .
C20G C21G C22G 120.0 . .
C21G C22G C23G 120.0 . .
C24G C23G C22G 120.0 . .
C23G C24G C19G 120.0 . .
C23G C24G Cl8 97.3(11) . .
C19G C24G Cl8 142.7(11) . .
C32G C31G C36G 120.0 . .
C32G C31G Cl12 111(3) . .
C36G C31G Cl12 129(3) . .
C33G C32G C31G 120.0 . .
C33G C32G Cl11 117(2) . .
C31G C32G Cl11 123(2) . .
C32G C33G C34G 120.0 . .
C33G C34G C35G 120.0 . .
C36G C35G C34G 120.0 . .
C35G C36G C31G 120.0 . .
C38G C37G C42G 120.0 . .
C39G C38G C37G 120.0 . .
C39G C38G Cl14 124.6(19) . .
C37G C38G Cl14 115(2) . .
C38G C39G C40G 120.0 . .
C38G C39G Cl13 109(2) . .
C40G C39G Cl13 127(2) . .
C39G C40G C41G 120.0 . .
C42G C41G C40G 120.0 . .
C41G C42G C37G 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1S 2.096(15) 2_755
Co1 N1S 2.096(15) .
Co1 N4 2.237(11) .
Co1 N4 2.237(11) 2_755
Co1 N1 2.248(9) .
Co1 N1 2.248(9) 2_755
Co2 N2S 2.079(15) 2_566
Co2 N2S 2.079(15) .
Co2 N3 2.207(12) 2_566
Co2 N3 2.207(12) .
Co2 N2 2.257(10) 2_566
Co2 N2 2.257(10) .
N1S C1S 1.107(18) .
C1S S1 1.652(19) .
N1 C3 1.277(19) .
N1 C1 1.361(18) .
N2S C2S 1.158(19) .
N2 C19 1.22(2) .
N2 C18 1.333(19) .
C2S S2 1.62(2) .
N3 C21 1.28(2) .
N3 C25 1.361(19) .
N4 C31 1.29(2) .
N4 C35 1.353(19) .
C1 C2 1.33(2) .
C2 C5 1.435(19) .
C3 C4 1.31(2) .
C4 C5 1.277(18) .
C5 C6 1.43(2) .
C6 C7 1.17(2) .
C7 C8 1.51(3) .
C8 C9 1.38(2) .
C8 C13 1.39(2) .
C9 C10 1.35(2) .
C10 C11 1.43(2) .
C11 C12 1.36(2) .
C11 C14 1.52(3) .
C12 C13 1.33(2) .
C14 C15 1.13(2) .
C15 C16 1.45(2) .
C16 C20 1.351(19) .
C16 C17 1.469(17) .
C17 C18 1.33(2) .
C19 C20 1.36(2) .
C21 C22 1.47(2) .
C22 C23 1.31(2) .
C23 C26 1.35(3) .
C23 C24 1.44(3) .
C24 C25 1.37(2) .
C26 C27 1.32(3) .
C27 C28 1.35(3) .
C28 C30 1.38(2) .
C28 C29 1.39(3) .
C29 C30 1.38(2) 2_667
C30 C29 1.38(2) 2_667
C31 C32 1.36(2) .
C32 C33 1.34(2) .
C33 C36 1.39(2) .
C33 C34 1.41(2) .
C34 C35 1.39(2) .
C36 C37 1.25(3) .
C37 C38 1.41(3) .
C38 C39 1.35(3) .
C38 C40 1.38(3) 2_654
C39 C40 1.40(3) .
C40 C38 1.38(3) 2_654
Cl1 C1G 1.79(3) .
Cl2 C6G 1.78(3) .
C1G C6G 1.25(3) .
C1G C2G 1.29(4) .
C2G C3G 1.42(5) .
C3G C4G 1.20(5) .
C4G C5G 1.27(4) .
C5G C6G 1.45(3) .
Cl3 C7G 1.682(19) .
Cl4 C12G 1.72(2) .
C7G C8G 1.38(3) .
C7G C12G 1.45(3) .
C8G C9G 1.44(3) .
C9G C10G 1.38(3) .
C10G C11G 1.36(3) .
C11G C12G 1.35(3) .
Cl5 C13G 1.779(16) .
Cl6 C18G 1.784(19) .
C13G C14G 1.3900 .
C13G C18G 1.3900 .
C14G C15G 1.3900 .
C15G C16G 1.3900 .
C16G C17G 1.3900 .
C17G C18G 1.3900 .
Cl8 C24G 1.754(14) .
Cl7 C19G 1.792(17) .
C19G C20G 1.3900 .
C19G C24G 1.3900 .
C20G C21G 1.3900 .
C21G C22G 1.3900 .
C22G C23G 1.3900 .
C23G C24G 1.3900 .
Cl11 C32G 1.56(2) .
Cl12 C31G 1.56(2) .
C31G C32G 1.3900 .
C31G C36G 1.3900 .
C32G C33G 1.3900 .
C33G C34G 1.3900 .
C34G C35G 1.3900 .
C35G C36G 1.3900 .
Cl13 C39G 1.60(2) .
Cl14 C38G 1.69(2) .
C37G C38G 1.3900 .
C37G C42G 1.3900 .
C38G C39G 1.3900 .
C39G C40G 1.3900 .
C40G C41G 1.3900 .
C41G C42G 1.3900 .
