#------------------------------------------------------------------------------
#$Date: 2019-10-07 11:55:59 +0200 (lun 07 de oct de 2019) $
#$Revision: 219132 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/44/7234432.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_7234432
loop_
_publ_author_name
'Xuan Zhang'
'Haomiao Xie'
'Maria Ballesteros-Rivas'
'Zhao-Xi Wang'
'Kim R. Dunbar'
_publ_section_title
;
 Structural distortions of the spin-crossover material
 [Co(pyterpy)2](TCNQ)2 mediated by supramolecular interactions
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9292
_journal_page_last               9298
_journal_paper_doi               10.1039/C5TC01851J
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety
'C40 H28 Co N8, C0.61 O0.25, 2(C12 H4 N4), C3 H7 N O'
_chemical_formula_sum            'C67.61 H43 Co N17 O1.25'
_chemical_formula_weight         1172.44
_chemical_name_common            Co(pyterpy)2(TCNQ)2_DMF_MeOH
_chemical_name_systematic
;      
Cobalt(II) bis-(4?-(4???-pyridyl)- 2,2?:6?,2??-terpyridine) 
tetracyanoquinodimethane N,N-dimethyl formamide methanol
;
_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   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                105.759(6)
_cell_angle_beta                 95.448(6)
_cell_angle_gamma                94.088(6)
_cell_formula_units_Z            2
_cell_length_a                   8.986(4)
_cell_length_b                   13.909(6)
_cell_length_c                   24.825(11)
_cell_measurement_reflns_used    5855
_cell_measurement_temperature    300.15
_cell_measurement_theta_max      21.90
_cell_measurement_theta_min      2.29
_cell_volume                     2957(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      300.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_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  0.0424
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33075
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.733
_diffrn_reflns_theta_min         1.529
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0820 before and 0.0458 after correction.
The Ratio of minimum to maximum transmission is 0.9194.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       needle
_exptl_crystal_F_000             1209
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         12505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0475
_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)+(0.0467P)²+0.3909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1195
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8014
_reflns_number_total             12505
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-9292.cif
_cod_data_source_block           8-300K
_cod_database_code               7234432
_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_max   0.972
_shelx_estimated_absorpt_t_min   0.917
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C37(H37), C38(H38), C39(H39), C40(H40), C45(H45), C46(H46), C48(H48),
  C49(H49), C57(H57), C58(H58), C60(H60), C61(H61), C65(H65)
2.b Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C)
;
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 0.13058(3) 0.58628(2) 0.76348(2) 0.03687(10) Uani 1 1 d . . . . .
N1 N 0.1190(2) 0.57990(14) 0.68292(7) 0.0388(4) Uani 1 1 d . . . . .
N2 N 0.3364(2) 0.51754(15) 0.73843(8) 0.0448(5) Uani 1 1 d . . . . .
N3 N -0.0861(2) 0.64290(15) 0.74715(8) 0.0471(5) Uani 1 1 d . . . . .
N4 N 0.1662(2) 0.59582(14) 0.84226(7) 0.0366(4) Uani 1 1 d . . . . .
N5 N 0.2435(2) 0.72735(15) 0.79321(8) 0.0448(5) Uani 1 1 d . . . . .
N6 N 0.0301(2) 0.45040(15) 0.76420(8) 0.0443(5) Uani 1 1 d . . . . .
N7 N 0.1554(3) 0.6335(2) 0.40891(9) 0.0716(7) Uani 1 1 d . . . . .
N8 N 0.4458(3) 0.5877(2) 1.11593(10) 0.0780(8) Uani 1 1 d . . . . .
C1 C 0.2304(3) 0.54391(17) 0.65280(9) 0.0398(5) Uani 1 1 d . . . . .
C2 C 0.2364(3) 0.55236(18) 0.59896(9) 0.0461(6) Uani 1 1 d . . . . .
H2 H 0.3132 0.5259 0.5787 0.055 Uiso 1 1 calc R . . . .
C3 C 0.1296(3) 0.59977(17) 0.57466(9) 0.0414(6) Uani 1 1 d . . . . .
C4 C 0.0158(3) 0.63616(18) 0.60636(9) 0.0438(6) Uani 1 1 d . . . . .
H4 H -0.0581 0.6685 0.5915 0.053 Uiso 1 1 calc R . . . .
C5 C 0.0118(2) 0.62463(17) 0.65950(9) 0.0395(5) Uani 1 1 d . . . . .
C6 C -0.1073(3) 0.65752(18) 0.69570(10) 0.0446(6) Uani 1 1 d . . . . .
C7 C -0.2318(3) 0.6975(2) 0.67831(11) 0.0662(8) Uani 1 1 d . . . . .
H7 H -0.2434 0.7076 0.6427 0.079 Uiso 1 1 calc R . . . .
C8 C -0.3401(3) 0.7227(3) 0.71439(13) 0.0792(10) Uani 1 1 d . . . . .
H8 H -0.4250 0.7506 0.7035 0.095 Uiso 1 1 calc R . . . .
C9 C -0.3203(3) 0.7061(2) 0.76628(12) 0.0702(9) Uani 1 1 d . . . . .
H9 H -0.3925 0.7209 0.7909 0.084 Uiso 1 1 calc R . . . .
C10 C -0.1923(3) 0.6671(2) 0.78125(11) 0.0589(7) Uani 1 1 d . . . . .
H10 H -0.1786 0.6571 0.8168 0.071 Uiso 1 1 calc R . . . .
C11 C 0.4392(3) 0.4819(2) 0.76862(11) 0.0550(7) Uani 1 1 d . . . . .
H11 H 0.4351 0.4941 0.8072 0.066 Uiso 1 1 calc R . . . .
C12 C 0.5500(3) 0.4281(2) 0.74496(11) 0.0661(8) Uani 1 1 d . . . . .
H12 H 0.6208 0.4054 0.7672 0.079 Uiso 1 1 calc R . . . .
C13 C 0.5551(3) 0.4083(2) 0.68797(12) 0.0703(9) Uani 1 1 d . . . . .
H13 H 0.6285 0.3711 0.6710 0.084 Uiso 1 1 calc R . . . .
C14 C 0.4507(3) 0.4439(2) 0.65631(11) 0.0605(8) Uani 1 1 d . . . . .
H14 H 0.4519 0.4307 0.6176 0.073 Uiso 1 1 calc R . . . .
C15 C 0.3445(3) 0.49921(18) 0.68259(9) 0.0430(6) Uani 1 1 d . . . . .
C16 C 0.1375(3) 0.61225(18) 0.51759(9) 0.0440(6) Uani 1 1 d . . . . .
C17 C 0.0588(4) 0.6793(2) 0.49820(11) 0.0758(10) Uani 1 1 d . . . . .
H17 H -0.0019 0.7196 0.5211 0.091 Uiso 1 1 calc R . . . .
C18 C 0.0701(4) 0.6866(3) 0.44445(13) 0.0922(12) Uani 1 1 d . . . . .
H18 H 0.0140 0.7319 0.4322 0.111 Uiso 1 1 calc R . . . .
C19 C 0.2304(3) 0.5702(2) 0.42847(11) 0.0644(8) Uani 1 1 d . . . . .
H19 H 0.2912 0.5314 0.4048 0.077 Uiso 1 1 calc R . . . .
C20 C 0.2261(3) 0.5567(2) 0.48103(10) 0.0529(7) Uani 1 1 d . . . . .
H20 H 0.2828 0.5103 0.4919 0.063 Uiso 1 1 calc R . . . .
C21 C 0.1250(2) 0.51665(17) 0.86058(9) 0.0378(5) Uani 1 1 d . . . . .
C22 C 0.1690(3) 0.51603(18) 0.91536(9) 0.0417(6) Uani 1 1 d . . . . .
H22 H 0.1386 0.4612 0.9278 0.050 Uiso 1 1 calc R . . . .
C23 C 0.2590(3) 0.59761(17) 0.95190(9) 0.0399(5) Uani 1 1 d . . . . .
C24 C 0.2973(3) 0.67958(17) 0.93239(9) 0.0416(6) Uani 1 1 d . . . . .
H24 H 0.3538 0.7363 0.9563 0.050 Uiso 1 1 calc R . . . .
C25 C 0.2509(2) 0.67642(17) 0.87720(9) 0.0372(5) Uani 1 1 d . . . . .
C26 C 0.2947(3) 0.75294(17) 0.84907(9) 0.0386(5) Uani 1 1 d . . . . .
C27 C 0.3856(3) 0.83990(18) 0.87529(10) 0.0471(6) Uani 1 1 d . . . . .
H27 H 0.4191 0.8557 0.9136 0.057 Uiso 1 1 calc R . . . .
C28 C 0.4266(3) 0.90366(19) 0.84391(12) 0.0559(7) Uani 1 1 d . . . . .
H28 H 0.4889 0.9627 0.8608 0.067 Uiso 1 1 calc R . . . .
C29 C 0.3743(3) 0.8788(2) 0.78739(12) 0.0586(7) Uani 1 1 d . . . . .
H29 H 0.4004 0.9207 0.7655 0.070 Uiso 1 1 calc R . . . .
C30 C 0.2832(3) 0.7914(2) 0.76409(11) 0.0535(7) Uani 1 1 d . . . . .
H30 H 0.2469 0.7755 0.7261 0.064 Uiso 1 1 calc R . . . .
C31 C -0.0414(3) 0.3778(2) 0.72030(11) 0.0564(7) Uani 1 1 d . . . . .
H31 H -0.0500 0.3887 0.6849 0.068 Uiso 1 1 calc R . . . .
C32 C -0.1021(3) 0.2882(2) 0.72548(12) 0.0669(8) Uani 1 1 d . . . . .
H32 H -0.1509 0.2394 0.6941 0.080 Uiso 1 1 calc R . . . .
C33 C -0.0903(3) 0.2714(2) 0.77748(13) 0.0679(8) Uani 1 1 d . . . . .
H33 H -0.1311 0.2109 0.7818 0.081 Uiso 1 1 calc R . . . .
C34 C -0.0172(3) 0.34478(19) 0.82354(11) 0.0564(7) Uani 1 1 d . . . . .
H34 H -0.0076 0.3345 0.8591 0.068 Uiso 1 1 calc R . . . .
C35 C 0.0410(3) 0.43325(18) 0.81567(9) 0.0410(6) Uani 1 1 d . . . . .
C36 C 0.3211(3) 0.59479(18) 1.00899(9) 0.0447(6) Uani 1 1 d . . . . .
C37 C 0.2431(3) 0.54640(19) 1.04115(10) 0.0537(7) Uani 1 1 d . . . . .
H37 H 0.1467 0.5149 1.0278 0.064 Uiso 1 1 calc R . . . .
C38 C 0.3098(4) 0.5453(2) 1.09322(11) 0.0690(8) Uani 1 1 d . . . . .
H38 H 0.2550 0.5123 1.1140 0.083 Uiso 1 1 calc R . . . .
C39 C 0.5205(4) 0.6332(2) 1.08458(13) 0.0772(9) Uani 1 1 d . . . . .
H39 H 0.6168 0.6637 1.0992 0.093 Uiso 1 1 calc R . . . .
C40 C 0.4645(3) 0.6384(2) 1.03171(11) 0.0605(7) Uani 1 1 d . . . . .
H40 H 0.5227 0.6709 1.0116 0.073 Uiso 1 1 calc R . . . .
O2 O 0.7138(19) 0.0578(16) 0.8285(7) 0.148(10) Uani 0.249(16) 1 d . . . . .
N9 N 0.6211(4) 0.0288(3) 0.71313(14) 0.1258(13) Uani 1 1 d . . . . .
N10 N 0.8901(4) -0.1444(2) 0.59325(13) 0.1061(11) Uani 1 1 d . . . . .
N11 N 0.3619(4) 0.3450(2) 0.48524(16) 0.1288(13) Uani 1 1 d . . . . .
N12 N 0.6379(4) 0.1840(2) 0.36472(13) 0.1004(10) Uani 1 1 d . . . . .
C41 C 0.8073(4) -0.0854(3) 0.60209(13) 0.0772(9) Uani 1 1 d . . . . .
C42 C 0.6591(4) 0.0109(3) 0.66889(16) 0.0842(10) Uani 1 1 d . . . . .
C43 C 0.7069(3) -0.0109(2) 0.61424(12) 0.0664(8) Uani 1 1 d . . . . .
C44 C 0.6648(3) 0.0433(2) 0.57555(11) 0.0576(7) Uani 1 1 d . . . . .
C45 C 0.5656(3) 0.1188(2) 0.58832(12) 0.0655(8) Uani 1 1 d . . . . .
H45 H 0.5286 0.1336 0.6231 0.079 Uiso 1 1 calc R . . . .
C46 C 0.5232(3) 0.1699(2) 0.55126(12) 0.0652(8) Uani 1 1 d . . . . .
H46 H 0.4574 0.2188 0.5610 0.078 Uiso 1 1 calc R . . . .
C47 C 0.5770(3) 0.15078(19) 0.49785(12) 0.0577(7) Uani 1 1 d . . . . .
C48 C 0.6762(3) 0.0761(2) 0.48534(12) 0.0658(8) Uani 1 1 d . . . . .
H48 H 0.7147 0.0620 0.4509 0.079 Uiso 1 1 calc R . . . .
C49 C 0.7167(3) 0.0243(2) 0.52254(12) 0.0661(8) Uani 1 1 d . . . . .
H49 H 0.7810 -0.0254 0.5126 0.079 Uiso 1 1 calc R . . . .
C50 C 0.5342(3) 0.2043(2) 0.45900(13) 0.0645(8) Uani 1 1 d . . . . .
C51 C 0.4383(4) 0.2824(3) 0.47306(15) 0.0849(10) Uani 1 1 d . . . . .
C52 C 0.5922(4) 0.1914(2) 0.40688(16) 0.0735(9) Uani 1 1 d . . . . .
C68 C 0.667(2) 0.145(2) 0.8538(8) 0.349(15) Uani 0.61(3) 1 d . . . . .
N13 N 1.4953(3) 1.12238(18) 0.97715(11) 0.0704(7) Uani 1 1 d . . . . .
N14 N 1.1618(3) 1.1582(2) 0.84527(12) 0.0954(9) Uani 1 1 d . . . . .
N15 N 0.9492(3) 0.67887(18) 1.03810(11) 0.0730(7) Uani 1 1 d . . . . .
N16 N 0.6203(3) 0.68745(18) 0.89800(10) 0.0661(7) Uani 1 1 d . . . . .
C53 C 1.3768(3) 1.10487(18) 0.95329(11) 0.0509(6) Uani 1 1 d . . . . .
C54 C 1.1938(3) 1.1227(2) 0.88037(12) 0.0590(7) Uani 1 1 d . . . . .
C55 C 1.2320(3) 1.07738(18) 0.92359(10) 0.0478(6) Uani 1 1 d . . . . .
C56 C 1.1373(3) 1.00019(17) 0.93329(10) 0.0426(6) Uani 1 1 d . . . . .
C57 C 1.0000(3) 0.96130(18) 0.89928(10) 0.0477(6) Uani 1 1 d . . . . .
H57 H 0.9694 0.9881 0.8701 0.057 Uiso 1 1 calc R . . . .
C58 C 0.9119(3) 0.88553(18) 0.90841(10) 0.0473(6) Uani 1 1 d . . . . .
H58 H 0.8219 0.8613 0.8853 0.057 Uiso 1 1 calc R . . . .
C59 C 0.9540(3) 0.84212(17) 0.95259(10) 0.0433(6) Uani 1 1 d . . . . .
C60 C 1.0916(3) 0.88120(18) 0.98612(10) 0.0466(6) Uani 1 1 d . . . . .
H60 H 1.1231 0.8544 1.0153 0.056 Uiso 1 1 calc R . . . .
C61 C 1.1790(3) 0.95685(18) 0.97689(10) 0.0457(6) Uani 1 1 d . . . . .
H61 H 1.2692 0.9810 0.9999 0.055 Uiso 1 1 calc R . . . .
C62 C 0.8630(3) 0.76276(18) 0.96231(10) 0.0471(6) Uani 1 1 d . . . . .
C63 C 0.9101(3) 0.71677(19) 1.00423(11) 0.0511(6) Uani 1 1 d . . . . .
C64 C 0.7285(3) 0.72109(19) 0.92759(11) 0.0488(6) Uani 1 1 d . . . . .
O1 O -0.1967(7) 0.7815(6) 0.3783(3) 0.296(4) Uani 1 1 d . . . . .
N17 N -0.2084(5) 0.8722(4) 0.3177(2) 0.1324(13) Uani 1 1 d . . . . .
C65 C -0.1589(9) 0.8618(7) 0.3670(3) 0.230(5) Uani 1 1 d . . . . .
H65 H -0.0968 0.9131 0.3932 0.276 Uiso 1 1 calc R . . . .
C66 C -0.1678(7) 0.9642(4) 0.3036(3) 0.203(3) Uani 1 1 d . . . . .
H66A H -0.1064 0.9505 0.2733 0.304 Uiso 1 1 calc GR . . . .
H66B H -0.1128 1.0122 0.3359 0.304 Uiso 1 1 calc GR . . . .
H66C H -0.2572 0.9910 0.2921 0.304 Uiso 1 1 calc GR . . . .
C67 C -0.3066(7) 0.7947(5) 0.2737(3) 0.195(3) Uani 1 1 d . . . . .
H67A H -0.3224 0.7355 0.2860 0.293 Uiso 1 1 calc GR . . . .
H67B H -0.2599 0.7787 0.2396 0.293 Uiso 1 1 calc GR . . . .
H67C H -0.4015 0.8196 0.2668 0.293 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Co1 N2 77.35(7) . .
N1 Co1 N3 76.89(7) . .
N1 Co1 N5 96.40(8) . .
N1 Co1 N6 104.27(8) . .
N3 Co1 N2 154.03(7) . .
N4 Co1 N1 173.44(8) . .
N4 Co1 N2 97.35(7) . .
N4 Co1 N3 108.57(7) . .
N4 Co1 N5 79.84(8) . .
N4 Co1 N6 79.44(8) . .
N5 Co1 N2 92.46(8) . .
N5 Co1 N3 93.57(8) . .
N6 Co1 N2 90.74(8) . .
N6 Co1 N3 92.46(8) . .
N6 Co1 N5 159.28(7) . .
C1 N1 Co1 120.06(14) . .
C1 N1 C5 119.02(19) . .
C5 N1 Co1 120.22(15) . .
C11 N2 Co1 129.44(16) . .
C11 N2 C15 117.8(2) . .
C15 N2 Co1 112.17(14) . .
C6 N3 Co1 112.72(15) . .
C10 N3 Co1 129.28(17) . .
C10 N3 C6 117.9(2) . .
C21 N4 Co1 119.73(15) . .
C21 N4 C25 120.37(18) . .
C25 N4 Co1 119.23(14) . .
C26 N5 Co1 113.72(15) . .
C30 N5 Co1 128.53(18) . .
C30 N5 C26 117.5(2) . .
C31 N6 Co1 127.65(17) . .
C31 N6 C35 117.9(2) . .
C35 N6 Co1 114.49(15) . .
C19 N7 C18 114.7(2) . .
C38 N8 C39 115.4(2) . .
N1 C1 C2 121.1(2) . .
N1 C1 C15 115.00(19) . .
C2 C1 C15 123.9(2) . .
C1 C2 H2 119.6 . .
C1 C2 C3 120.8(2) . .
C3 C2 H2 119.6 . .
C2 C3 C4 117.2(2) . .
C2 C3 C16 121.4(2) . .
C4 C3 C16 121.5(2) . .
C3 C4 H4 119.8 . .
C5 C4 C3 120.4(2) . .
C5 C4 H4 119.8 . .
N1 C5 C4 121.5(2) . .
N1 C5 C6 114.05(19) . .
C4 C5 C6 124.5(2) . .
N3 C6 C5 114.7(2) . .
N3 C6 C7 122.0(2) . .
C7 C6 C5 123.3(2) . .
C6 C7 H7 120.4 . .
C6 C7 C8 119.2(2) . .
C8 C7 H7 120.4 . .
C7 C8 H8 120.5 . .
C9 C8 C7 119.0(3) . .
C9 C8 H8 120.5 . .
C8 C9 H9 120.6 . .
C10 C9 C8 118.8(3) . .
C10 C9 H9 120.6 . .
N3 C10 C9 123.1(2) . .
N3 C10 H10 118.4 . .
C9 C10 H10 118.4 . .
N2 C11 H11 118.7 . .
N2 C11 C12 122.6(2) . .
C12 C11 H11 118.7 . .
C11 C12 H12 120.5 . .
C11 C12 C13 119.0(2) . .
C13 C12 H12 120.5 . .
C12 C13 H13 120.3 . .
C14 C13 C12 119.3(3) . .
C14 C13 H13 120.3 . .
C13 C14 H14 120.5 . .
C15 C14 C13 119.0(2) . .
C15 C14 H14 120.5 . .
N2 C15 C1 114.4(2) . .
N2 C15 C14 122.2(2) . .
C14 C15 C1 123.4(2) . .
C17 C16 C3 122.4(2) . .
C17 C16 C20 116.2(2) . .
C20 C16 C3 121.3(2) . .
C16 C17 H17 120.2 . .
C16 C17 C18 119.5(3) . .
C18 C17 H17 120.2 . .
N7 C18 C17 124.7(3) . .
N7 C18 H18 117.7 . .
C17 C18 H18 117.7 . .
N7 C19 H19 117.4 . .
N7 C19 C20 125.1(3) . .
C20 C19 H19 117.4 . .
C16 C20 H20 120.2 . .
C19 C20 C16 119.7(2) . .
C19 C20 H20 120.2 . .
N4 C21 C22 120.8(2) . .
N4 C21 C35 112.70(19) . .
C22 C21 C35 126.4(2) . .
C21 C22 H22 120.1 . .
C21 C22 C23 119.8(2) . .
C23 C22 H22 120.1 . .
C22 C23 C36 121.0(2) . .
C24 C23 C22 118.3(2) . .
C24 C23 C36 120.6(2) . .
C23 C24 H24 120.2 . .
C25 C24 C23 119.7(2) . .
C25 C24 H24 120.2 . .
N4 C25 C24 121.0(2) . .
N4 C25 C26 113.07(19) . .
C24 C25 C26 125.8(2) . .
N5 C26 C25 113.8(2) . .
N5 C26 C27 122.2(2) . .
C27 C26 C25 123.9(2) . .
C26 C27 H27 120.5 . .
C26 C27 C28 119.0(2) . .
C28 C27 H27 120.5 . .
C27 C28 H28 120.4 . .
C29 C28 C27 119.3(3) . .
C29 C28 H28 120.4 . .
C28 C29 H29 120.7 . .
C30 C29 C28 118.7(2) . .
C30 C29 H29 120.7 . .
N5 C30 C29 123.4(2) . .
N5 C30 H30 118.3 . .
C29 C30 H30 118.3 . .
N6 C31 H31 118.6 . .
N6 C31 C32 122.7(2) . .
C32 C31 H31 118.6 . .
C31 C32 H32 120.4 . .
C31 C32 C33 119.1(3) . .
C33 C32 H32 120.4 . .
C32 C33 H33 120.2 . .
C32 C33 C34 119.5(3) . .
C34 C33 H33 120.2 . .
C33 C34 H34 120.7 . .
C35 C34 C33 118.6(2) . .
C35 C34 H34 120.7 . .
N6 C35 C21 113.4(2) . .
N6 C35 C34 122.2(2) . .
C34 C35 C21 124.4(2) . .
C37 C36 C23 122.8(2) . .
C40 C36 C23 120.5(2) . .
C40 C36 C37 116.7(2) . .
C36 C37 H37 120.4 . .
C38 C37 C36 119.2(3) . .
C38 C37 H37 120.4 . .
N8 C38 C37 125.0(3) . .
N8 C38 H38 117.5 . .
C37 C38 H38 117.5 . .
N8 C39 H39 117.8 . .
N8 C39 C40 124.4(3) . .
C40 C39 H39 117.8 . .
C36 C40 C39 119.4(3) . .
C36 C40 H40 120.3 . .
C39 C40 H40 120.3 . .
N10 C41 C43 178.6(4) . .
N9 C42 C43 179.6(5) . .
C41 C43 C42 116.1(3) . .
C41 C43 C44 121.6(3) . .
C44 C43 C42 122.2(3) . .
C43 C44 C45 121.3(3) . .
C49 C44 C43 122.0(3) . .
C49 C44 C45 116.6(2) . .
C44 C45 H45 119.2 . .
C46 C45 C44 121.6(3) . .
C46 C45 H45 119.2 . .
C45 C46 H46 119.3 . .
C45 C46 C47 121.4(3) . .
C47 C46 H46 119.3 . .
C48 C47 C46 116.9(2) . .
C48 C47 C50 121.3(3) . .
C50 C47 C46 121.9(3) . .
C47 C48 H48 119.4 . .
C49 C48 C47 121.3(3) . .
C49 C48 H48 119.4 . .
C44 C49 H49 119.0 . .
C48 C49 C44 122.1(3) . .
C48 C49 H49 119.0 . .
C47 C50 C51 120.7(3) . .
C47 C50 C52 123.4(3) . .
C52 C50 C51 115.7(3) . .
N11 C51 C50 178.9(4) . .
N12 C52 C50 177.8(4) . .
N13 C53 C55 176.7(3) . .
N14 C54 C55 179.2(4) . .
C53 C55 C54 117.1(2) . .
C53 C55 C56 120.3(2) . .
C56 C55 C54 122.3(2) . .
C55 C56 C57 121.9(2) . .
C55 C56 C61 120.7(2) . .
C61 C56 C57 117.3(2) . .
C56 C57 H57 119.4 . .
C58 C57 C56 121.1(2) . .
C58 C57 H57 119.4 . .
C57 C58 H58 119.3 . .
C57 C58 C59 121.5(2) . .
C59 C58 H58 119.3 . .
C60 C59 C58 116.9(2) . .
C60 C59 C62 121.2(2) . .
C62 C59 C58 121.9(2) . .
C59 C60 H60 119.3 . .
C61 C60 C59 121.4(2) . .
C61 C60 H60 119.3 . .
C56 C61 H61 119.1 . .
C60 C61 C56 121.8(2) . .
C60 C61 H61 119.1 . .
C63 C62 C59 121.2(2) . .
C64 C62 C59 121.3(2) . .
C64 C62 C63 117.3(2) . .
N15 C63 C62 179.4(3) . .
N16 C64 C62 178.2(3) . .
C65 N17 C66 120.3(7) . .
C65 N17 C67 124.1(6) . .
C66 N17 C67 115.6(5) . .
O1 C65 N17 118.9(10) . .
O1 C65 H65 120.6 . .
N17 C65 H65 120.6 . .
N17 C66 H66A 109.5 . .
N17 C66 H66B 109.5 . .
N17 C66 H66C 109.5 . .
H66A C66 H66B 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
N17 C67 H67A 109.5 . .
N17 C67 H67B 109.5 . .
N17 C67 H67C 109.5 . .
H67A C67 H67B 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 1.9702(19) .
Co1 N2 2.207(2) .
Co1 N3 2.195(2) .
Co1 N4 1.9180(19) .
Co1 N5 2.052(2) .
Co1 N6 2.041(2) .
N1 C1 1.349(3) .
N1 C5 1.352(3) .
N2 C11 1.341(3) .
N2 C15 1.350(3) .
N3 C6 1.345(3) .
N3 C10 1.336(3) .
N4 C21 1.343(3) .
N4 C25 1.347(3) .
N5 C26 1.360(3) .
N5 C30 1.340(3) .
N6 C31 1.341(3) .
N6 C35 1.358(3) .
N7 C18 1.329(4) .
N7 C19 1.312(3) .
N8 C38 1.321(4) .
N8 C39 1.328(4) .
C1 C2 1.379(3) .
C1 C15 1.477(3) .
C2 H2 0.9300 .
C2 C3 1.384(3) .
C3 C4 1.390(3) .
C3 C16 1.481(3) .
C4 H4 0.9300 .
C4 C5 1.375(3) .
C5 C6 1.481(3) .
C6 C7 1.369(3) .
C7 H7 0.9300 .
C7 C8 1.384(4) .
C8 H8 0.9300 .
C8 C9 1.367(4) .
C9 H9 0.9300 .
C9 C10 1.367(4) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C11 C12 1.369(3) .
C12 H12 0.9300 .
C12 C13 1.372(4) .
C13 H13 0.9300 .
C13 C14 1.371(3) .
C14 H14 0.9300 .
C14 C15 1.370(3) .
C16 C17 1.369(3) .
C16 C20 1.378(3) .
C17 H17 0.9300 .
C17 C18 1.378(4) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C19 C20 1.371(3) .
C20 H20 0.9300 .
C21 C22 1.382(3) .
C21 C35 1.473(3) .
C22 H22 0.9300 .
C22 C23 1.391(3) .
C23 C24 1.389(3) .
C23 C36 1.485(3) .
C24 H24 0.9300 .
C24 C25 1.382(3) .
C25 C26 1.474(3) .
C26 C27 1.373(3) .
C27 H27 0.9300 .
C27 C28 1.383(3) .
C28 H28 0.9300 .
C28 C29 1.377(4) .
C29 H29 0.9300 .
C29 C30 1.367(4) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C31 C32 1.367(4) .
C32 H32 0.9300 .
C32 C33 1.369(4) .
C33 H33 0.9300 .
C33 C34 1.382(4) .
C34 H34 0.9300 .
C34 C35 1.373(3) .
C36 C37 1.383(3) .
C36 C40 1.382(4) .
C37 H37 0.9300 .
C37 C38 1.377(3) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C39 C40 1.383(4) .
C40 H40 0.9300 .
O2 C68 1.322(19) .
N9 C42 1.149(4) .
N10 C41 1.138(4) .
N11 C51 1.141(4) .
N12 C52 1.142(4) .
C41 C43 1.413(4) .
C42 C43 1.423(5) .
C43 C44 1.414(4) .
C44 C45 1.416(4) .
C44 C49 1.402(4) .
C45 H45 0.9300 .
C45 C46 1.350(4) .
C46 H46 0.9300 .
C46 C47 1.418(4) .
C47 C48 1.407(4) .
C47 C50 1.411(4) .
C48 H48 0.9300 .
C48 C49 1.357(4) .
C49 H49 0.9300 .
C50 C51 1.425(4) .
C50 C52 1.412(4) .
N13 C53 1.144(3) .
N14 C54 1.137(3) .
N15 C63 1.149(3) .
N16 C64 1.148(3) .
C53 C55 1.406(4) .
C54 C55 1.412(4) .
C55 C56 1.409(3) .
C56 C57 1.409(3) .
C56 C61 1.409(3) .
C57 H57 0.9300 .
C57 C58 1.354(3) .
C58 H58 0.9300 .
C58 C59 1.423(3) .
C59 C60 1.408(3) .
C59 C62 1.414(3) .
C60 H60 0.9300 .
C60 C61 1.350(3) .
C61 H61 0.9300 .
C62 C63 1.410(3) .
C62 C64 1.404(4) .
O1 C65 1.256(10) .
N17 C65 1.312(7) .
N17 C66 1.448(6) .
N17 C67 1.476(6) .
C65 H65 0.9300 .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
