#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:20:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180473 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/42/7214246.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_7214246
loop_
_publ_author_name
'Liu, Jian-Qiang'
'Wu, Jian'
'Wang, Yao-Yu'
'Lin, Jian-Tao'
'Sakiyama, Hiroshi'
_publ_section_title
;
 Different interpenetrated coordination polymers based on flexible
 dicarboxylate ligands: topological diversity and magnetism
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              3103
_journal_paper_doi               10.1039/c3ce42338g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C70 H56.58 Co2 N12 O14.29 S3'
_chemical_formula_weight         1508.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.878(5)
_cell_angle_beta                 92.031(7)
_cell_angle_gamma                116.314(5)
_cell_formula_units_Z            2
_cell_length_a                   14.079(5)
_cell_length_b                   14.669(5)
_cell_length_c                   19.559(6)
_cell_measurement_reflns_used    11411
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.65
_cell_volume                     3349(2)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX SMART II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_sigmaI/netI    0.5254
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16723
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.65
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.8895
_exptl_absorpt_correction_T_min  0.8302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1557
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.640
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         11400
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.644
_refine_ls_R_factor_all          0.2876
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                2323
_reflns_number_total             11400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42338g.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3349.0(19)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7214246
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.20213(7) 0.21866(9) 0.26300(6) 0.0581(4) Uani 1 1 d . . .
Co2 Co 0.26513(7) 0.32179(8) 0.41667(5) 0.0580(4) Uani 1 1 d . . .
N1 N 0.2116(6) 0.2206(5) 0.1568(3) 0.0534(19) Uani 1 1 d . . .
N2 N 0.3608(5) 0.2469(5) -0.0696(4) 0.070(2) Uani 1 1 d . . .
N3 N 0.3634(5) 0.2266(5) -0.1428(4) 0.075(2) Uani 1 1 d . . .
N4 N 0.2235(9) 0.0776(8) -0.4167(5) 0.096(3) Uani 1 1 d . . .
N5 N 0.2817(5) 0.3355(5) 0.5248(3) 0.0446(18) Uani 1 1 d . . .
N6 N 0.4245(5) 0.4742(5) 0.7990(4) 0.072(2) Uani 1 1 d . . .
N7 N 0.4167(4) 0.4977(5) 0.8727(3) 0.062(2) Uani 1 1 d . . .
N8 N 0.2396(7) 0.4670(7) 1.0924(4) 0.079(2) Uani 1 1 d . . .
O1 O 0.1394(4) 0.0561(4) 0.2480(3) 0.085(2) Uani 1 1 d . . .
O2 O 0.1928(4) 0.1505(4) 0.3695(3) 0.081(2) Uani 1 1 d . . .
O3 O 0.0719(4) -0.3068(5) 0.3801(3) 0.0818(19) Uani 1 1 d . . .
O4 O -0.1402(4) -0.5765(4) 0.3218(3) 0.0779(19) Uani 1 1 d . . .
O5 O -0.6443(3) -0.7561(4) 0.2769(3) 0.0578(17) Uani 1 1 d . . .
O6 O -0.5950(3) -0.6712(4) 0.4011(3) 0.0702(18) Uani 1 1 d . . .
O7 O 0.2742(4) 0.3950(4) 0.3038(3) 0.0606(17) Uani 1 1 d . . .
O8 O 0.3155(4) 0.4767(4) 0.4255(3) 0.0664(17) Uani 1 1 d . . .
O9 O 0.3904(4) 0.8689(5) 0.3250(3) 0.088(2) Uani 1 1 d . . .
O10 O 0.6138(4) 1.1227(4) 0.3769(3) 0.0847(19) Uani 1 1 d . . .
O11 O 1.0633(3) 1.2170(4) 0.2793(3) 0.0670(18) Uani 1 1 d . . .
O12 O 1.1117(4) 1.2938(4) 0.4037(3) 0.0663(18) Uani 1 1 d . . .
S1 S 0.16657(16) 0.11868(18) -0.13873(12) 0.0765(7) Uani 1 1 d . . .
S2 S 0.22410(15) 0.38951(18) 0.80178(12) 0.0732(7) Uani 1 1 d . . .
C1 C 0.1551(6) 0.0607(8) 0.3126(6) 0.068(3) Uani 1 1 d . . .
C2 C 0.1270(5) -0.0382(7) 0.3282(5) 0.048(2) Uani 1 1 d . . .
C3 C 0.1383(5) -0.0331(7) 0.4014(5) 0.067(3) Uani 1 1 d . . .
H3 H 0.1611 0.0336 0.4404 0.081 Uiso 1 1 calc R . .
C4 C 0.1165(6) -0.1241(8) 0.4156(4) 0.064(3) Uani 1 1 d . . .
H4 H 0.1206 -0.1205 0.4640 0.077 Uiso 1 1 calc R . .
C5 C 0.0875(5) -0.2242(7) 0.3567(6) 0.055(2) Uani 1 1 d . . .
C6 C 0.0742(5) -0.2326(7) 0.2855(5) 0.064(3) Uani 1 1 d . . .
H6 H 0.0521 -0.2994 0.2467 0.076 Uiso 1 1 calc R . .
C7 C 0.0941(6) -0.1394(8) 0.2720(5) 0.064(3) Uani 1 1 d . . .
H7 H 0.0851 -0.1449 0.2232 0.077 Uiso 1 1 calc R . .
C8 C 0.0653(6) -0.4032(7) 0.3272(4) 0.083(3) Uani 1 1 d . . .
H8A H 0.1313 -0.3854 0.3082 0.099 Uiso 1 1 calc R . .
H8B H 0.0047 -0.4360 0.2862 0.099 Uiso 1 1 calc R . .
C9 C 0.0500(5) -0.4828(6) 0.3650(4) 0.074(3) Uani 1 1 d . . .
H9A H 0.1081 -0.4475 0.4080 0.089 Uiso 1 1 calc R . .
H9B H 0.0527 -0.5463 0.3314 0.089 Uiso 1 1 calc R . .
C10 C -0.0591(6) -0.5195(6) 0.3886(4) 0.081(3) Uani 1 1 d . . .
H10A H -0.0678 -0.5678 0.4148 0.097 Uiso 1 1 calc R . .
H10B H -0.0642 -0.4565 0.4208 0.097 Uiso 1 1 calc R . .
C11 C -0.2438(7) -0.6062(7) 0.3312(6) 0.063(3) Uani 1 1 d . . .
C12 C -0.3186(7) -0.6586(6) 0.2640(5) 0.069(3) Uani 1 1 d . . .
H12 H -0.2965 -0.6712 0.2192 0.083 Uiso 1 1 calc R . .
C13 C -0.4276(6) -0.6915(5) 0.2664(4) 0.051(2) Uani 1 1 d . . .
H13 H -0.4782 -0.7253 0.2223 0.062 Uiso 1 1 calc R . .
C14 C -0.4627(7) -0.6752(6) 0.3333(5) 0.055(2) Uani 1 1 d . . .
C15 C -0.3838(7) -0.6246(6) 0.3975(4) 0.054(2) Uani 1 1 d . . .
H15 H -0.4046 -0.6123 0.4428 0.065 Uiso 1 1 calc R . .
C16 C -0.2767(6) -0.5922(6) 0.3968(5) 0.064(3) Uani 1 1 d . . .
H16 H -0.2265 -0.5607 0.4408 0.077 Uiso 1 1 calc R . .
C17 C -0.5759(6) -0.7047(6) 0.3371(5) 0.055(3) Uani 1 1 d . . .
C18 C 0.3087(6) 0.4803(7) 0.3622(5) 0.047(2) Uani 1 1 d . . .
C19 C 0.3353(6) 0.5860(7) 0.3550(5) 0.048(2) Uani 1 1 d . . .
C20 C 0.3403(5) 0.5920(7) 0.2862(5) 0.063(3) Uani 1 1 d . . .
H20 H 0.3282 0.5312 0.2450 0.075 Uiso 1 1 calc R . .
C21 C 0.3637(6) 0.6904(9) 0.2802(5) 0.074(3) Uani 1 1 d . . .
H21 H 0.3726 0.6976 0.2350 0.089 Uiso 1 1 calc R . .
C22 C 0.3741(6) 0.7778(8) 0.3398(6) 0.067(3) Uani 1 1 d . . .
C23 C 0.3676(5) 0.7728(7) 0.4088(5) 0.063(3) Uani 1 1 d . . .
H23 H 0.3747 0.8320 0.4493 0.076 Uiso 1 1 calc R . .
C24 C 0.3499(5) 0.6744(8) 0.4148(5) 0.054(2) Uani 1 1 d . . .
H24 H 0.3481 0.6691 0.4609 0.065 Uiso 1 1 calc R . .
C25 C 0.4040(6) 0.9642(7) 0.3815(5) 0.087(3) Uani 1 1 d . . .
H25A H 0.4649 0.9910 0.4209 0.104 Uiso 1 1 calc R . .
H25B H 0.3394 0.9492 0.4019 0.104 Uiso 1 1 calc R . .
C26 C 0.4246(5) 1.0479(6) 0.3474(5) 0.100(3) Uani 1 1 d . . .
H26A H 0.4319 1.1146 0.3846 0.120 Uiso 1 1 calc R . .
H26B H 0.3630 1.0198 0.3082 0.120 Uiso 1 1 calc R . .
C27 C 0.5270(6) 1.0746(6) 0.3160(4) 0.085(3) Uani 1 1 d . . .
H27A H 0.5225 1.0082 0.2803 0.102 Uiso 1 1 calc R . .
H27B H 0.5368 1.1254 0.2918 0.102 Uiso 1 1 calc R . .
C28 C 0.7146(7) 1.1510(7) 0.3622(6) 0.063(3) Uani 1 1 d . . .
C29 C 0.7963(9) 1.1978(7) 0.4234(5) 0.074(3) Uani 1 1 d . . .
H29 H 0.7792 1.2074 0.4699 0.089 Uiso 1 1 calc R . .
C30 C 0.9018(7) 1.2306(6) 0.4173(6) 0.075(3) Uani 1 1 d . . .
H30 H 0.9559 1.2645 0.4597 0.090 Uiso 1 1 calc R . .
C31 C 0.9287(7) 1.2138(6) 0.3492(5) 0.056(2) Uani 1 1 d . . .
C32 C 0.8471(8) 1.1652(6) 0.2874(5) 0.068(3) Uani 1 1 d . . .
H32 H 0.8640 1.1545 0.2409 0.082 Uiso 1 1 calc R . .
C33 C 0.7414(7) 1.1325(6) 0.2938(5) 0.070(3) Uani 1 1 d . . .
H33 H 0.6872 1.0974 0.2514 0.084 Uiso 1 1 calc R . .
C34 C 1.0418(6) 1.2450(6) 0.3444(5) 0.059(3) Uani 1 1 d . . .
C35 C 0.3061(6) 0.2826(6) 0.1450(4) 0.058(3) Uani 1 1 d . . .
H35 H 0.3626 0.3327 0.1856 0.070 Uiso 1 1 calc R . .
C36 C 0.3258(5) 0.2774(6) 0.0754(4) 0.056(2) Uani 1 1 d . . .
H36 H 0.3941 0.3221 0.0694 0.067 Uiso 1 1 calc R . .
C37 C 0.2415(7) 0.2042(6) 0.0151(4) 0.050(2) Uani 1 1 d . . .
C38 C 0.1429(6) 0.1456(6) 0.0275(4) 0.061(3) Uani 1 1 d . . .
H38 H 0.0835 0.1002 -0.0119 0.074 Uiso 1 1 calc R . .
C39 C 0.1301(5) 0.1524(6) 0.0970(5) 0.057(2) Uani 1 1 d . . .
H39 H 0.0622 0.1082 0.1037 0.068 Uiso 1 1 calc R . .
C40 C 0.2626(6) 0.1955(6) -0.0579(4) 0.055(2) Uani 1 1 d . . .
C41 C 0.2681(6) 0.1600(6) -0.1850(5) 0.055(2) Uani 1 1 d . . .
C42 C 0.2529(9) 0.1300(7) -0.2658(5) 0.066(3) Uani 1 1 d . . .
C43 C 0.3388(8) 0.1596(7) -0.2970(6) 0.090(3) Uani 1 1 d . . .
H43 H 0.4090 0.2001 -0.2687 0.108 Uiso 1 1 calc R . .
C44 C 0.3194(8) 0.1280(8) -0.3727(7) 0.094(4) Uani 1 1 d . . .
H44 H 0.3792 0.1436 -0.3946 0.113 Uiso 1 1 calc R . .
C45 C 0.1416(8) 0.0487(8) -0.3845(7) 0.109(4) Uani 1 1 d . . .
H45 H 0.0726 0.0069 -0.4146 0.131 Uiso 1 1 calc R . .
C46 C 0.1489(8) 0.0756(8) -0.3078(6) 0.091(3) Uani 1 1 d . . .
H46 H 0.0880 0.0579 -0.2869 0.109 Uiso 1 1 calc R . .
C47 C 0.3815(6) 0.3884(6) 0.5685(5) 0.054(2) Uani 1 1 d . . .
H47 H 0.4416 0.4079 0.5469 0.064 Uiso 1 1 calc R . .
C48 C 0.3973(5) 0.4139(5) 0.6420(4) 0.055(2) Uani 1 1 d . . .
H48 H 0.4674 0.4484 0.6696 0.066 Uiso 1 1 calc R . .
C49 C 0.3121(7) 0.3900(6) 0.6767(4) 0.049(2) Uani 1 1 d . . .
C50 C 0.2094(6) 0.3321(6) 0.6333(5) 0.072(3) Uani 1 1 d . . .
H50 H 0.1488 0.3098 0.6541 0.087 Uiso 1 1 calc R . .
C51 C 0.1987(5) 0.3081(6) 0.5596(5) 0.058(3) Uani 1 1 d . . .
H51 H 0.1288 0.2699 0.5310 0.070 Uiso 1 1 calc R . .
C52 C 0.3276(6) 0.4210(6) 0.7568(5) 0.053(2) Uani 1 1 d . . .
C53 C 0.3184(6) 0.4533(6) 0.8822(4) 0.057(2) Uani 1 1 d . . .
C54 C 0.2892(9) 0.4623(7) 0.9560(5) 0.056(2) Uani 1 1 d . . .
C55 C 0.3696(6) 0.5204(7) 1.0186(6) 0.070(3) Uani 1 1 d . . .
H55 H 0.4420 0.5573 1.0162 0.084 Uiso 1 1 calc R . .
C56 C 0.3404(8) 0.5225(7) 1.0847(5) 0.078(3) Uani 1 1 d . . .
H56 H 0.3948 0.5657 1.1273 0.093 Uiso 1 1 calc R . .
C57 C 0.1626(8) 0.4096(8) 1.0332(6) 0.093(4) Uani 1 1 d . . .
H57 H 0.0916 0.3708 1.0376 0.112 Uiso 1 1 calc R . .
C58 C 0.1837(7) 0.4051(7) 0.9641(6) 0.087(3) Uani 1 1 d . . .
H58 H 0.1271 0.3635 0.9227 0.105 Uiso 1 1 calc R . .
N9 N 0.8638(11) 0.3394(12) 0.9074(9) 0.170(6) Uani 1 1 d . A .
C59 C 0.8588(15) 0.3589(12) 0.9765(9) 0.147(7) Uani 1 1 d . . .
H59 H 0.9205 0.4107 1.0132 0.177 Uiso 1 1 calc R . .
C60 C 0.7613(14) 0.3024(12) 0.9959(8) 0.110(5) Uani 1 1 d . A .
H60 H 0.7577 0.3180 1.0454 0.132 Uiso 1 1 calc R . .
C61 C 0.6736(9) 0.2263(11) 0.9435(10) 0.100(5) Uani 1 1 d D . .
C62 C 0.6785(10) 0.2061(10) 0.8700(7) 0.125(5) Uani 1 1 d . A .
H62 H 0.6182 0.1556 0.8319 0.150 Uiso 1 1 calc R . .
C63 C 0.7795(15) 0.2662(15) 0.8566(8) 0.151(6) Uani 1 1 d . . .
H63 H 0.7863 0.2525 0.8077 0.181 Uiso 1 1 calc R A .
C64 C 0.5751(8) 0.1706(8) 0.9678(5) 0.135(4) Uiso 0.61 1 d PD A 1
S5 S 0.4651(3) 0.0703(3) 0.9292(3) 0.0885(14) Uiso 0.61 1 d PD A 1
C65 C 0.4046(8) 0.0592(8) 0.9945(5) 0.130(4) Uiso 0.61 1 d PD A 1
N11 N 0.4810(8) 0.1526(9) 1.0697(6) 0.097(4) Uiso 0.61 1 d PD A 1
N10 N 0.5874(8) 0.2186(9) 1.0519(6) 0.093(4) Uiso 0.61 1 d PD A 1
C65A C 0.4046(8) 0.0592(8) 0.9945(5) 0.130(4) Uiso 0.39 1 d PD A 2
S5A S 0.5116(6) 0.1510(6) 1.0262(4) 0.095(2) Uiso 0.39 1 d PD A 2
C64A C 0.5751(8) 0.1706(8) 0.9678(5) 0.135(4) Uiso 0.39 1 d PD A 2
N11A N 0.3829(13) -0.0027(13) 0.9044(8) 0.111(7) Uiso 0.39 1 d PD A 2
N10A N 0.4915(14) 0.0762(14) 0.8918(10) 0.139(10) Uiso 0.39 1 d PD A 2
C70 C 0.3020(8) -0.0081(10) 1.0110(10) 0.079(3) Uani 1 1 d D . .
C66 C 0.2829(11) 0.0106(8) 1.0797(7) 0.097(4) Uani 1 1 d . A .
H66 H 0.3369 0.0655 1.1206 0.117 Uiso 1 1 calc R . .
C67 C 0.1803(15) -0.0548(14) 1.0872(8) 0.121(6) Uani 1 1 d . . .
H67 H 0.1673 -0.0411 1.1348 0.146 Uiso 1 1 calc R A .
N12 N 0.0983(12) -0.1356(12) 1.0321(10) 0.157(6) Uani 1 1 d . A .
C68 C 0.1244(13) -0.1448(13) 0.9671(9) 0.134(6) Uani 1 1 d . . .
H68 H 0.0696 -0.1980 0.9261 0.160 Uiso 1 1 calc R A .
C69 C 0.2226(14) -0.0853(12) 0.9529(7) 0.113(4) Uani 1 1 d . A .
H69 H 0.2336 -0.0979 0.9048 0.135 Uiso 1 1 calc R . .
O13 O 0.9741(7) 0.5080(7) 0.1419(5) 0.219(4) Uani 0.77 1 d P . .
O14 O 0.8950(9) 0.3456(11) 0.1755(6) 0.194(6) Uani 0.52 1 d P . .
O15 O 0.0921(4) 0.3820(4) 0.1874(2) 0.115(2) 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'
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'
S S 0.1246 0.1234 '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
O11 Co1 O5 164.1(2) 1_445 1_665
O11 Co1 O1 92.1(2) 1_445 .
O5 Co1 O1 92.3(2) 1_665 .
O11 Co1 N1 104.8(2) 1_445 .
O5 Co1 N1 88.8(2) 1_665 .
O1 Co1 N1 104.7(2) . .
O11 Co1 O7 86.7(2) 1_445 .
O5 Co1 O7 85.67(18) 1_665 .
O1 Co1 O7 167.6(2) . .
N1 Co1 O7 87.6(2) . .
O11 Co1 Co2 84.02(15) 1_445 .
O5 Co1 Co2 80.12(13) 1_665 .
O1 Co1 Co2 101.86(16) . .
N1 Co1 Co2 151.6(2) . .
O7 Co1 Co2 65.70(13) . .
O6 Co2 O8 93.3(2) 1_665 .
O6 Co2 O12 165.0(2) 1_665 1_445
O8 Co2 O12 89.6(2) . 1_445
O6 Co2 N5 97.8(2) 1_665 .
O8 Co2 N5 103.1(2) . .
O12 Co2 N5 95.9(2) 1_445 .
O6 Co2 O2 88.7(2) 1_665 .
O8 Co2 O2 159.9(2) . .
O12 Co2 O2 83.6(2) 1_445 .
N5 Co2 O2 96.4(2) . .
O6 Co2 Co1 84.51(15) 1_665 .
O8 Co2 Co1 98.69(14) . .
O12 Co2 Co1 80.46(14) 1_445 .
N5 Co2 Co1 157.93(17) . .
O2 Co2 Co1 61.59(15) . .
C35 N1 C39 116.7(6) . .
C35 N1 Co1 118.7(6) . .
C39 N1 Co1 124.0(6) . .
C40 N2 N3 113.5(7) . .
C41 N3 N2 112.0(7) . .
C44 N4 C45 115.0(11) . .
C51 N5 C47 115.3(6) . .
C51 N5 Co2 124.1(6) . .
C47 N5 Co2 120.0(6) . .
C52 N6 N7 109.8(6) . .
C53 N7 N6 114.0(6) . .
C57 N8 C56 118.0(9) . .
C1 O1 Co1 102.5(6) . .
C1 O2 Co2 150.6(7) . .
C5 O3 C8 116.8(7) . .
C11 O4 C10 115.3(7) . .
C17 O5 Co1 126.0(5) . 1_445
C17 O6 Co2 122.9(5) . 1_445
C18 O7 Co1 143.3(5) . .
C18 O8 Co2 109.9(5) . .
C22 O9 C25 120.6(8) . .
C28 O10 C27 117.0(7) . .
C34 O11 Co1 123.0(5) . 1_665
C34 O12 Co2 127.6(5) . 1_665
C41 S1 C40 88.3(4) . .
C52 S2 C53 88.1(4) . .
O1 C1 O2 123.0(10) . .
O1 C1 C2 121.5(9) . .
O2 C1 C2 115.4(10) . .
C7 C2 C3 117.2(8) . .
C7 C2 C1 121.6(9) . .
C3 C2 C1 121.1(9) . .
C4 C3 C2 120.9(8) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C5 119.7(8) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C6 C5 O3 126.3(10) . .
C6 C5 C4 120.9(8) . .
O3 C5 C4 112.7(9) . .
C5 C6 C7 118.4(9) . .
C5 C6 H6 120.8 . .
C7 C6 H6 120.8 . .
C6 C7 C2 122.7(8) . .
C6 C7 H7 118.6 . .
C2 C7 H7 118.6 . .
O3 C8 C9 108.0(7) . .
O3 C8 H8A 110.1 . .
C9 C8 H8A 110.1 . .
O3 C8 H8B 110.1 . .
C9 C8 H8B 110.1 . .
H8A C8 H8B 108.4 . .
C8 C9 C10 110.3(6) . .
C8 C9 H9A 109.6 . .
C10 C9 H9A 109.6 . .
C8 C9 H9B 109.6 . .
C10 C9 H9B 109.6 . .
H9A C9 H9B 108.1 . .
O4 C10 C9 105.9(6) . .
O4 C10 H10A 110.5 . .
C9 C10 H10A 110.5 . .
O4 C10 H10B 110.5 . .
C9 C10 H10B 110.5 . .
H10A C10 H10B 108.7 . .
C16 C11 O4 126.4(9) . .
C16 C11 C12 121.1(8) . .
O4 C11 C12 112.5(9) . .
C13 C12 C11 117.9(8) . .
C13 C12 H12 121.1 . .
C11 C12 H12 121.1 . .
C12 C13 C14 121.9(7) . .
C12 C13 H13 119.0 . .
C14 C13 H13 119.0 . .
C15 C14 C13 116.7(8) . .
C15 C14 C17 120.5(9) . .
C13 C14 C17 122.7(8) . .
C16 C15 C14 122.6(8) . .
C16 C15 H15 118.7 . .
C14 C15 H15 118.7 . .
C15 C16 C11 119.7(8) . .
C15 C16 H16 120.2 . .
C11 C16 H16 120.2 . .
O5 C17 O6 126.0(8) . .
O5 C17 C14 117.2(8) . .
O6 C17 C14 116.7(8) . .
O8 C18 O7 122.1(8) . .
O8 C18 C19 119.5(8) . .
O7 C18 C19 118.3(8) . .
C24 C19 C20 120.5(8) . .
C24 C19 C18 120.5(9) . .
C20 C19 C18 118.9(9) . .
C21 C20 C19 118.3(8) . .
C21 C20 H20 120.9 . .
C19 C20 H20 120.9 . .
C22 C21 C20 121.0(10) . .
C22 C21 H21 119.5 . .
C20 C21 H21 119.5 . .
C21 C22 O9 115.1(11) . .
C21 C22 C23 121.4(9) . .
O9 C22 C23 123.5(10) . .
C24 C23 C22 116.7(8) . .
C24 C23 H23 121.6 . .
C22 C23 H23 121.6 . .
C19 C24 C23 121.9(8) . .
C19 C24 H24 119.1 . .
C23 C24 H24 119.1 . .
O9 C25 C26 106.8(8) . .
O9 C25 H25A 110.4 . .
C26 C25 H25A 110.4 . .
O9 C25 H25B 110.4 . .
C26 C25 H25B 110.4 . .
H25A C25 H25B 108.6 . .
C25 C26 C27 111.5(6) . .
C25 C26 H26A 109.3 . .
C27 C26 H26A 109.3 . .
C25 C26 H26B 109.3 . .
C27 C26 H26B 109.3 . .
H26A C26 H26B 108.0 . .
O10 C27 C26 106.1(7) . .
O10 C27 H27A 110.5 . .
C26 C27 H27A 110.5 . .
O10 C27 H27B 110.5 . .
C26 C27 H27B 110.5 . .
H27A C27 H27B 108.7 . .
C33 C28 C29 118.1(8) . .
C33 C28 O10 127.2(10) . .
C29 C28 O10 114.6(10) . .
C30 C29 C28 121.3(9) . .
C30 C29 H29 119.3 . .
C28 C29 H29 119.3 . .
C31 C30 C29 120.5(9) . .
C31 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
C30 C31 C32 118.5(8) . .
C30 C31 C34 119.1(9) . .
C32 C31 C34 122.4(9) . .
C33 C32 C31 120.8(8) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C32 C33 C28 120.7(8) . .
C32 C33 H33 119.6 . .
C28 C33 H33 119.6 . .
O11 C34 O12 123.9(8) . .
O11 C34 C31 118.0(8) . .
O12 C34 C31 118.1(8) . .
N1 C35 C36 123.7(7) . .
N1 C35 H35 118.2 . .
C36 C35 H35 118.2 . .
C35 C36 C37 118.1(7) . .
C35 C36 H36 120.9 . .
C37 C36 H36 120.9 . .
C38 C37 C36 118.2(8) . .
C38 C37 C40 123.4(8) . .
C36 C37 C40 118.4(8) . .
C37 C38 C39 120.4(7) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
N1 C39 C38 122.7(7) . .
N1 C39 H39 118.7 . .
C38 C39 H39 118.7 . .
N2 C40 C37 122.8(7) . .
N2 C40 S1 111.9(6) . .
C37 C40 S1 125.3(6) . .
N3 C41 C42 120.5(8) . .
N3 C41 S1 114.3(6) . .
C42 C41 S1 125.2(7) . .
C43 C42 C46 120.8(9) . .
C43 C42 C41 120.2(10) . .
C46 C42 C41 118.9(10) . .
C42 C43 C44 117.4(10) . .
C42 C43 H43 121.3 . .
C44 C43 H43 121.3 . .
N4 C44 C43 125.7(10) . .
N4 C44 H44 117.1 . .
C43 C44 H44 117.1 . .
N4 C45 C46 125.4(11) . .
N4 C45 H45 117.3 . .
C46 C45 H45 117.3 . .
C42 C46 C45 115.2(9) . .
C42 C46 H46 122.4 . .
C45 C46 H46 122.4 . .
C48 C47 N5 122.6(7) . .
C48 C47 H47 118.7 . .
N5 C47 H47 118.7 . .
C47 C48 C49 121.1(7) . .
C47 C48 H48 119.5 . .
C49 C48 H48 119.5 . .
C48 C49 C50 117.6(7) . .
C48 C49 C52 122.0(8) . .
C50 C49 C52 120.4(8) . .
C51 C50 C49 118.4(7) . .
C51 C50 H50 120.8 . .
C49 C50 H50 120.8 . .
N5 C51 C50 124.8(7) . .
N5 C51 H51 117.6 . .
C50 C51 H51 117.6 . .
N6 C52 C49 121.4(7) . .
N6 C52 S2 115.0(6) . .
C49 C52 S2 123.5(6) . .
N7 C53 C54 124.1(8) . .
N7 C53 S2 112.7(6) . .
C54 C53 S2 123.1(7) . .
C55 C54 C58 117.2(8) . .
C55 C54 C53 119.7(10) . .
C58 C54 C53 122.8(10) . .
C54 C55 C56 118.1(8) . .
C54 C55 H55 120.9 . .
C56 C55 H55 120.9 . .
N8 C56 C55 124.5(8) . .
N8 C56 H56 117.7 . .
C55 C56 H56 117.7 . .
N8 C57 C58 121.7(9) . .
N8 C57 H57 119.1 . .
C58 C57 H57 119.1 . .
C57 C58 C54 120.3(8) . .
C57 C58 H58 119.8 . .
C54 C58 H58 119.8 . .
C63 N9 C59 120(2) . .
C60 C59 N9 120.3(19) . .
C60 C59 H59 119.9 . .
N9 C59 H59 119.9 . .
C61 C60 C59 120.1(15) . .
C61 C60 H60 120.0 . .
C59 C60 H60 120.0 . .
C60 C61 C62 119.7(12) . .
C60 C61 C64 117.0(15) . .
C62 C61 C64 123.2(15) . .
C61 C62 C63 115.7(12) . .
C61 C62 H62 122.2 . .
C63 C62 H62 122.2 . .
N9 C63 C62 124.3(16) . .
N9 C63 H63 117.9 . .
C62 C63 H63 117.9 . .
C61 C64 S5 134.3(10) . .
C61 C64 N10 112.9(11) . .
S5 C64 N10 112.7(9) . .
C64 S5 C65 103.2(6) . .
C70 C65 S5 142.6(10) . .
C70 C65 N11 107.5(11) . .
S5 C65 N11 109.8(8) . .
N10 N11 C65 106.8(9) . .
N11 N10 C64 107.5(9) . .
C66 C70 C69 120.2(10) . .
C66 C70 C65 123.4(16) . .
C69 C70 C65 116.2(16) . .
C70 C66 C67 117.6(11) . .
C70 C66 H66 121.2 . .
C67 C66 H66 121.2 . .
N12 C67 C66 125.5(16) . .
N12 C67 H67 117.2 . .
C66 C67 H67 117.2 . .
C68 N12 C67 112.0(19) . .
N12 C68 C69 127.6(18) . .
N12 C68 H68 116.2 . .
C69 C68 H68 116.2 . .
C70 C69 C68 117.0(13) . .
C70 C69 H69 121.5 . .
C68 C69 H69 121.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O11 1.983(4) 1_445
Co1 O5 2.017(4) 1_665
Co1 O1 2.053(5) .
Co1 N1 2.095(5) .
Co1 O7 2.153(5) .
Co1 Co2 2.7908(16) .
Co2 O6 1.966(5) 1_665
Co2 O8 2.001(4) .
Co2 O12 2.002(5) 1_445
Co2 N5 2.053(5) .
Co2 O2 2.090(5) .
N1 C35 1.317(6) .
N1 C39 1.348(7) .
N2 C40 1.320(7) .
N2 N3 1.370(7) .
N3 C41 1.294(7) .
N4 C44 1.315(9) .
N4 C45 1.302(10) .
N5 C51 1.344(7) .
N5 C47 1.352(7) .
N6 C52 1.308(7) .
N6 N7 1.391(7) .
N7 C53 1.293(7) .
N8 C57 1.302(9) .
N8 C56 1.330(8) .
O1 C1 1.250(9) .
O2 C1 1.282(9) .
O3 C5 1.362(8) .
O3 C8 1.417(8) .
O4 C11 1.364(8) .
O4 C10 1.433(7) .
O5 C17 1.259(7) .
O5 Co1 2.017(4) 1_445
O6 C17 1.274(8) .
O6 Co2 1.966(5) 1_445
O7 C18 1.267(8) .
O8 C18 1.259(7) .
O9 C22 1.380(8) .
O9 C25 1.400(8) .
O10 C28 1.363(8) .
O10 C27 1.414(7) .
O11 C34 1.296(8) .
O11 Co1 1.983(4) 1_665
O12 C34 1.259(8) .
O12 Co2 2.002(5) 1_665
S1 C41 1.705(7) .
S1 C40 1.716(7) .
S2 C52 1.694(7) .
S2 C53 1.706(7) .
C1 C2 1.463(10) .
C2 C7 1.388(9) .
C2 C3 1.408(9) .
C3 C4 1.355(8) .
C3 H3 0.9300 .
C4 C5 1.412(9) .
C4 H4 0.9300 .
C5 C6 1.356(8) .
C6 C7 1.384(8) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.516(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.529(7) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C16 1.364(9) .
C11 C12 1.399(9) .
C12 C13 1.397(7) .
C12 H12 0.9300 .
C13 C14 1.400(8) .
C13 H13 0.9300 .
C14 C15 1.390(8) .
C14 C17 1.466(9) .
C15 C16 1.367(7) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C18 C19 1.481(9) .
C19 C24 1.362(9) .
C19 C20 1.379(9) .
C20 C21 1.377(8) .
C20 H20 0.9300 .
C21 C22 1.371(10) .
C21 H21 0.9300 .
C22 C23 1.380(9) .
C23 C24 1.397(8) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.504(8) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.526(8) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C33 1.377(9) .
C28 C29 1.378(8) .
C29 C30 1.368(8) .
C29 H29 0.9300 .
C30 C31 1.373(9) .
C30 H30 0.9300 .
C31 C32 1.380(8) .
C31 C34 1.465(9) .
C32 C33 1.370(8) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C35 C36 1.384(7) .
C35 H35 0.9300 .
C36 C37 1.380(8) .
C36 H36 0.9300 .
C37 C38 1.351(8) .
C37 C40 1.446(9) .
C38 C39 1.354(8) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C41 C42 1.475(9) .
C42 C43 1.335(9) .
C42 C46 1.382(9) .
C43 C44 1.377(10) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 C46 1.410(10) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 C48 1.346(7) .
C47 H47 0.9300 .
C48 C49 1.364(8) .
C48 H48 0.9300 .
C49 C50 1.374(8) .
C49 C52 1.461(8) .
C50 C51 1.355(8) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C53 C54 1.494(8) .
C54 C55 1.371(8) .
C54 C58 1.390(8) .
C55 C56 1.365(8) .
C55 H55 0.9300 .
C56 H56 0.9300 .
C57 C58 1.381(9) .
C57 H57 0.9300 .
C58 H58 0.9300 .
N9 C63 1.283(15) .
N9 C59 1.301(15) .
C59 C60 1.394(15) .
C59 H59 0.9300 .
C60 C61 1.330(12) .
C60 H60 0.9300 .
C61 C62 1.383(12) .
C61 C64 1.452(11) .
C62 C63 1.389(12) .
C62 H62 0.9300 .
C63 H63 0.9300 .
C64 S5 1.520(10) .
C64 N10 1.534(10) .
S5 C65 1.572(9) .
C65 C70 1.462(10) .
C65 N11 1.573(11) .
N11 N10 1.507(13) .
N11A N10A 1.542(17) .
C70 C66 1.342(10) .
C70 C69 1.334(11) .
C66 C67 1.381(11) .
C66 H66 0.9300 .
C67 N12 1.331(15) .
C67 H67 0.9300 .
N12 C68 1.318(15) .
C68 C69 1.365(12) .
C68 H68 0.9300 .
C69 H69 0.9300 .
