#------------------------------------------------------------------------------
#$Date: 2020-08-06 16:01:34 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254901 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/67/7126714.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_7126714
loop_
_publ_author_name
'Grass, Amanda'
'Bellow, James A.'
'Morrison, Gregory'
'Zur Loye, Hans-Conrad'
'Lord, Richard L.'
'Groysman, Stanislav'
_publ_section_title
;
 One electron reduction transforms high-valent low-spin cobalt alkylidene
 into high-spin cobalt(ii) carbene radical.
;
_journal_issue                   60
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8416
_journal_page_last               8419
_journal_paper_doi               10.1039/d0cc03028g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C72 H72 Co2 N8'
_chemical_formula_weight         1167.24
_chemical_name_systematic        5
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2020-04-03 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                98.389(3)
_cell_angle_beta                 99.020(3)
_cell_angle_gamma                113.189(3)
_cell_formula_units_Z            2
_cell_length_a                   12.0255(6)
_cell_length_b                   13.8796(7)
_cell_length_c                   21.0959(10)
_cell_measurement_reflns_used    13863
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      1.00
_cell_volume                     3111.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker Apex2'
_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  0.0769
_diffrn_reflns_av_sigmaI/netI    0.1049
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59463
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.9604
_exptl_absorpt_correction_T_min  0.9178
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         13863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0505
_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)+(0.0443P)²+0.2508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                8337
_reflns_number_total             13863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc03028g2.cif
_cod_data_source_block           sg796_0m
_cod_depositor_comments
'Adding full bibliography for 7126711--7126714.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7126714
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 0.62021(3) 0.15856(3) 0.196049(17) 0.01682(10) Uani 1 1 d . . .
Co2 Co 0.72746(3) 0.28868(3) 0.302274(17) 0.01679(10) Uani 1 1 d . . .
N8 N 0.85681(19) 0.35145(17) 0.19855(10) 0.0182(5) Uani 1 1 d . . .
C8 C 0.7714(2) 0.2900(2) 0.21953(12) 0.0175(6) Uani 1 1 d . . .
N4 N 0.5871(2) 0.25291(18) 0.40921(11) 0.0241(6) Uani 1 1 d . . .
N7 N 0.7133(2) 0.06481(17) 0.29583(10) 0.0207(5) Uani 1 1 d . . .
N1 N 0.69433(19) 0.02940(18) 0.09981(11) 0.0210(5) Uani 1 1 d . . .
N3 N 0.4959(2) 0.26185(17) 0.11194(11) 0.0213(5) Uani 1 1 d . . .
N6 N 0.7088(2) 0.49468(19) 0.28946(10) 0.0220(5) Uani 1 1 d . . .
N5 N 0.9918(2) 0.37750(17) 0.37642(10) 0.0205(5) Uani 1 1 d . . .
C1 C 0.6670(2) 0.0811(2) 0.13755(13) 0.0180(6) Uani 1 1 d . . .
C3 C 0.5444(2) 0.2219(2) 0.14481(13) 0.0194(6) Uani 1 1 d . . .
C6 C 0.7109(2) 0.4119(2) 0.29531(12) 0.0198(6) Uani 1 1 d . . .
C7 C 0.6975(2) 0.1392(2) 0.27571(12) 0.0180(6) Uani 1 1 d . . .
C4 C 0.6381(2) 0.2623(2) 0.36630(13) 0.0214(7) Uani 1 1 d . . .
N2 N 0.3870(2) -0.02019(18) 0.20830(10) 0.0228(6) Uani 1 1 d . . .
C2 C 0.4752(2) 0.0531(2) 0.20351(12) 0.0199(6) Uani 1 1 d . . .
C49 C 0.7415(2) -0.0116(2) 0.05130(13) 0.0219(7) Uani 1 1 d . . .
C41 C 0.4277(2) 0.3168(2) 0.09026(13) 0.0216(7) Uani 1 1 d . . .
C65 C 0.7722(2) 0.0669(2) 0.35993(12) 0.0195(6) Uani 1 1 d . . .
C66 C 0.8997(3) 0.0945(2) 0.37566(13) 0.0227(7) Uani 1 1 d . . .
C64 C 0.7937(3) 0.4758(2) 0.11696(13) 0.0252(7) Uani 1 1 d . . .
H64A H 0.7080 0.4328 0.1191 0.038 Uiso 1 1 calc R . .
H64B H 0.7938 0.5219 0.0859 0.038 Uiso 1 1 calc R . .
H64C H 0.8423 0.5206 0.1608 0.038 Uiso 1 1 calc R . .
C58 C 0.9410(2) 0.2778(2) 0.11667(13) 0.0209(6) Uani 1 1 d . . .
C5 C 0.8868(3) 0.3397(2) 0.34877(12) 0.0188(6) Uani 1 1 d . . .
C9 C 1.1039(2) 0.4128(2) 0.42252(13) 0.0212(6) Uani 1 1 d . . .
C17 C 0.7614(3) 0.6070(2) 0.29763(13) 0.0232(7) Uani 1 1 d . . .
C57 C 0.8792(2) 0.3403(2) 0.13483(12) 0.0179(6) Uani 1 1 d . . .
C72 C 0.5596(2) -0.0056(2) 0.38456(14) 0.0290(7) Uani 1 1 d . . .
H72A H 0.5244 -0.0184 0.4231 0.043 Uiso 1 1 calc R . .
H72B H 0.5227 -0.0725 0.3503 0.043 Uiso 1 1 calc R . .
H72C H 0.5414 0.0499 0.3675 0.043 Uiso 1 1 calc R . .
C61 C 0.8793(2) 0.3953(2) 0.03246(13) 0.0254(7) Uani 1 1 d . . .
H61 H 0.8597 0.4358 0.0035 0.030 Uiso 1 1 calc R . .
C33 C 0.3031(3) -0.1276(2) 0.19980(13) 0.0242(7) Uani 1 1 d . . .
C18 C 0.8916(3) 0.6612(2) 0.31194(13) 0.0263(7) Uani 1 1 d . . .
C70 C 0.6981(3) 0.0315(2) 0.40428(13) 0.0234(7) Uani 1 1 d . . .
C46 C 0.3569(2) 0.3416(2) 0.13092(14) 0.0240(7) Uani 1 1 d . . .
C71 C 0.9756(3) 0.1236(2) 0.32529(14) 0.0284(7) Uani 1 1 d . . .
H71A H 0.9325 0.0702 0.2834 0.043 Uiso 1 1 calc R . .
H71B H 1.0573 0.1245 0.3408 0.043 Uiso 1 1 calc R . .
H71C H 0.9866 0.1949 0.3188 0.043 Uiso 1 1 calc R . .
C62 C 0.8504(2) 0.4024(2) 0.09404(13) 0.0205(6) Uani 1 1 d . . .
C63 C 0.9820(3) 0.2204(2) 0.16409(13) 0.0260(7) Uani 1 1 d . . .
H63A H 1.0512 0.2732 0.1998 0.039 Uiso 1 1 calc R . .
H63B H 1.0091 0.1703 0.1408 0.039 Uiso 1 1 calc R . .
H63C H 0.9123 0.1803 0.1825 0.039 Uiso 1 1 calc R . .
C50 C 0.8000(2) -0.0776(2) 0.06658(14) 0.0247(7) Uani 1 1 d . . .
C28 C 0.3424(3) 0.2385(2) 0.52912(15) 0.0324(8) Uani 1 1 d . . .
H28 H 0.2865 0.2361 0.5567 0.039 Uiso 1 1 calc R . .
C10 C 1.0971(3) 0.3990(2) 0.48630(13) 0.0262(7) Uani 1 1 d . . .
C68 C 0.9532(3) 0.0903(2) 0.43796(14) 0.0265(7) Uani 1 1 d . . .
H68 H 1.0399 0.1091 0.4496 0.032 Uiso 1 1 calc R . .
C15 C 0.9741(3) 0.3480(2) 0.50315(14) 0.0346(8) Uani 1 1 d . . .
H15A H 0.9856 0.3260 0.5449 0.052 Uiso 1 1 calc R . .
H15B H 0.9183 0.2846 0.4681 0.052 Uiso 1 1 calc R . .
H15C H 0.9376 0.3998 0.5076 0.052 Uiso 1 1 calc R . .
C52 C 0.8412(3) -0.0851(3) -0.04120(16) 0.0377(8) Uani 1 1 d . . .
H52 H 0.8772 -0.1097 -0.0732 0.045 Uiso 1 1 calc R . .
C45 C 0.2887(3) 0.3956(2) 0.10823(15) 0.0318(8) Uani 1 1 d . . .
H45 H 0.2398 0.4144 0.1345 0.038 Uiso 1 1 calc R . .
C42 C 0.4310(2) 0.3417(2) 0.02876(14) 0.0242(7) Uani 1 1 d . . .
C69 C 0.7569(3) 0.0305(2) 0.46602(13) 0.0279(7) Uani 1 1 d . . .
H69 H 0.7089 0.0093 0.4974 0.033 Uiso 1 1 calc R . .
C25 C 0.5041(3) 0.2452(2) 0.44999(14) 0.0241(7) Uani 1 1 d . . .
C54 C 0.7295(2) 0.0174(2) -0.00892(13) 0.0251(7) Uani 1 1 d . . .
C30 C 0.3921(3) 0.2491(2) 0.42351(14) 0.0269(7) Uani 1 1 d . . .
C22 C 0.6834(3) 0.6588(2) 0.29230(14) 0.0296(7) Uani 1 1 d . . .
C40 C 0.4758(3) -0.1787(2) 0.17926(14) 0.0315(8) Uani 1 1 d . . .
H40A H 0.4897 -0.1472 0.1409 0.047 Uiso 1 1 calc R . .
H40B H 0.4903 -0.2438 0.1740 0.047 Uiso 1 1 calc R . .
H40C H 0.5333 -0.1264 0.2193 0.047 Uiso 1 1 calc R . .
C14 C 1.2150(3) 0.4608(2) 0.40348(15) 0.0268(7) Uani 1 1 d . . .
C60 C 0.9357(3) 0.3307(2) 0.01302(14) 0.0298(7) Uani 1 1 d . . .
H60 H 0.9535 0.3261 -0.0293 0.036 Uiso 1 1 calc R . .
C23 C 0.9718(3) 0.6021(2) 0.31538(14) 0.0311(8) Uani 1 1 d . . .
H23A H 1.0592 0.6533 0.3231 0.047 Uiso 1 1 calc R . .
H23B H 0.9481 0.5493 0.2737 0.047 Uiso 1 1 calc R . .
H23C H 0.9607 0.5649 0.3516 0.047 Uiso 1 1 calc R . .
C26 C 0.5375(3) 0.2382(2) 0.51445(14) 0.0256(7) Uani 1 1 d . . .
C20 C 0.8666(3) 0.8270(3) 0.31916(15) 0.0395(9) Uani 1 1 d . . .
H20 H 0.9032 0.9034 0.3270 0.047 Uiso 1 1 calc R . .
C19 C 0.9412(3) 0.7728(2) 0.32322(14) 0.0342(8) Uani 1 1 d . . .
H19 H 1.0291 0.8130 0.3340 0.041 Uiso 1 1 calc R . .
C55 C 0.6633(3) 0.0864(2) -0.02309(14) 0.0331(8) Uani 1 1 d . . .
H55A H 0.5732 0.0425 -0.0334 0.050 Uiso 1 1 calc R . .
H55B H 0.6864 0.1167 -0.0607 0.050 Uiso 1 1 calc R . .
H55C H 0.6871 0.1449 0.0157 0.050 Uiso 1 1 calc R . .
C38 C 0.1813(3) -0.1500(2) 0.20552(13) 0.0295(7) Uani 1 1 d . . .
C34 C 0.3439(3) -0.2072(2) 0.18475(13) 0.0251(7) Uani 1 1 d . . .
C47 C 0.5034(3) 0.3077(2) -0.01401(13) 0.0290(7) Uani 1 1 d . . .
H47A H 0.4678 0.2289 -0.0265 0.043 Uiso 1 1 calc R . .
H47B H 0.5904 0.3359 0.0103 0.043 Uiso 1 1 calc R . .
H47C H 0.4996 0.3361 -0.0538 0.043 Uiso 1 1 calc R . .
C51 C 0.8496(3) -0.1130(2) 0.01847(15) 0.0327(8) Uani 1 1 d . . .
H51 H 0.8905 -0.1577 0.0269 0.039 Uiso 1 1 calc R . .
C29 C 0.3121(3) 0.2457(2) 0.46429(15) 0.0307(7) Uani 1 1 d . . .
H29 H 0.2354 0.2483 0.4478 0.037 Uiso 1 1 calc R . .
C13 C 1.3247(3) 0.4966(2) 0.45270(18) 0.0384(9) Uani 1 1 d . . .
H13 H 1.4032 0.5295 0.4423 0.046 Uiso 1 1 calc R . .
C44 C 0.2914(3) 0.4224(2) 0.04795(16) 0.0344(8) Uani 1 1 d . . .
H44 H 0.2444 0.4594 0.0331 0.041 Uiso 1 1 calc R . .
C43 C 0.3621(3) 0.3957(2) 0.00892(15) 0.0317(8) Uani 1 1 d . . .
H43 H 0.3630 0.4150 -0.0324 0.038 Uiso 1 1 calc R . .
C31 C 0.6611(3) 0.2395(3) 0.54114(14) 0.0346(8) Uani 1 1 d . . .
H31A H 0.6721 0.1836 0.5122 0.052 Uiso 1 1 calc R . .
H31B H 0.6645 0.2256 0.5855 0.052 Uiso 1 1 calc R . .
H31C H 0.7276 0.3101 0.5432 0.052 Uiso 1 1 calc R . .
C67 C 0.8827(3) 0.0594(2) 0.48306(14) 0.0304(8) Uani 1 1 d . . .
H67 H 0.9208 0.0579 0.5257 0.036 Uiso 1 1 calc R . .
C37 C 0.0997(3) -0.2581(3) 0.19391(15) 0.0365(8) Uani 1 1 d . . .
H37 H 0.0159 -0.2768 0.1966 0.044 Uiso 1 1 calc R . .
C12 C 1.3194(3) 0.4844(2) 0.51593(17) 0.0422(9) Uani 1 1 d . . .
H12 H 1.3944 0.5097 0.5488 0.051 Uiso 1 1 calc R . .
C35 C 0.2581(3) -0.3139(2) 0.17425(14) 0.0341(8) Uani 1 1 d . . .
H35 H 0.2830 -0.3702 0.1640 0.041 Uiso 1 1 calc R . .
C11 C 1.2080(3) 0.4365(2) 0.53195(15) 0.0371(8) Uani 1 1 d . . .
H11 H 1.2071 0.4289 0.5759 0.045 Uiso 1 1 calc R . .
C16 C 1.2160(3) 0.4741(3) 0.33461(16) 0.0406(9) Uani 1 1 d . . .
H16A H 1.1706 0.4036 0.3038 0.061 Uiso 1 1 calc R . .
H16B H 1.3022 0.5062 0.3301 0.061 Uiso 1 1 calc R . .
H16C H 1.1760 0.5212 0.3246 0.061 Uiso 1 1 calc R . .
C27 C 0.4534(3) 0.2347(2) 0.55366(14) 0.0307(8) Uani 1 1 d . . .
H27 H 0.4731 0.2297 0.5981 0.037 Uiso 1 1 calc R . .
C53 C 0.7813(3) -0.0219(3) -0.05515(14) 0.0346(8) Uani 1 1 d . . .
H53 H 0.7750 -0.0046 -0.0971 0.041 Uiso 1 1 calc R . .
C48 C 0.3534(3) 0.3083(2) 0.19505(14) 0.0307(7) Uani 1 1 d . . .
H48A H 0.3109 0.2297 0.1867 0.046 Uiso 1 1 calc R . .
H48B H 0.3084 0.3401 0.2194 0.046 Uiso 1 1 calc R . .
H48C H 0.4386 0.3334 0.2211 0.046 Uiso 1 1 calc R . .
C36 C 0.1368(3) -0.3384(3) 0.17871(15) 0.0401(9) Uani 1 1 d . . .
H36 H 0.0787 -0.4115 0.1712 0.048 Uiso 1 1 calc R . .
C59 C 0.9665(2) 0.2727(2) 0.05452(14) 0.0280(7) Uani 1 1 d . . .
H59 H 1.0057 0.2286 0.0406 0.034 Uiso 1 1 calc R . .
C24 C 0.5446(3) 0.5962(3) 0.27674(16) 0.0405(8) Uani 1 1 d . . .
H24A H 0.5162 0.5481 0.2329 0.061 Uiso 1 1 calc R . .
H24B H 0.5054 0.6461 0.2776 0.061 Uiso 1 1 calc R . .
H24C H 0.5217 0.5535 0.3096 0.061 Uiso 1 1 calc R . .
C39 C 0.1436(3) -0.0614(2) 0.22403(16) 0.0372(8) Uani 1 1 d . . .
H39A H 0.0584 -0.0919 0.2301 0.056 Uiso 1 1 calc R . .
H39B H 0.1473 -0.0219 0.1889 0.056 Uiso 1 1 calc R . .
H39C H 0.2003 -0.0122 0.2652 0.056 Uiso 1 1 calc R . .
C56 C 0.8077(3) -0.1074(3) 0.13208(15) 0.0367(8) Uani 1 1 d . . .
H56A H 0.8446 -0.1590 0.1322 0.055 Uiso 1 1 calc R . .
H56B H 0.7240 -0.1399 0.1399 0.055 Uiso 1 1 calc R . .
H56C H 0.8597 -0.0426 0.1670 0.055 Uiso 1 1 calc R . .
C32 C 0.3629(3) 0.2606(3) 0.35396(14) 0.0364(8) Uani 1 1 d . . .
H32A H 0.4241 0.3295 0.3495 0.055 Uiso 1 1 calc R . .
H32B H 0.2794 0.2581 0.3433 0.055 Uiso 1 1 calc R . .
H32C H 0.3662 0.2015 0.3237 0.055 Uiso 1 1 calc R . .
C21 C 0.7386(3) 0.7703(2) 0.30374(15) 0.0369(8) Uani 1 1 d . . .
H21 H 0.6878 0.8081 0.3009 0.044 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Co1 C2 100.50(12) . . ?
C1 Co1 C3 103.81(11) . . ?
C2 Co1 C3 95.31(11) . . ?
C1 Co1 C7 99.39(11) . . ?
C2 Co1 C7 86.86(11) . . ?
C3 Co1 C7 155.86(12) . . ?
C1 Co1 C8 97.70(11) . . ?
C2 Co1 C8 159.51(11) . . ?
C3 Co1 C8 89.38(11) . . ?
C7 Co1 C8 80.93(11) . . ?
C1 Co1 Co2 134.15(8) . . ?
C2 Co1 Co2 110.02(8) . . ?
C3 Co1 Co2 106.41(8) . . ?
C7 Co1 Co2 50.96(8) . . ?
C8 Co1 Co2 49.67(8) . . ?
C5 Co2 C6 102.31(12) . . ?
C5 Co2 C4 102.89(11) . . ?
C6 Co2 C4 94.15(12) . . ?
C5 Co2 C8 93.79(11) . . ?
C6 Co2 C8 86.33(11) . . ?
C4 Co2 C8 162.78(11) . . ?
C5 Co2 C7 97.64(11) . . ?
C6 Co2 C7 156.77(11) . . ?
C4 Co2 C7 92.87(11) . . ?
C8 Co2 C7 80.56(11) . . ?
C5 Co2 Co1 130.17(9) . . ?
C6 Co2 Co1 107.64(8) . . ?
C4 Co2 Co1 113.41(8) . . ?
C8 Co2 Co1 50.64(8) . . ?
C7 Co2 Co1 49.47(8) . . ?
C8 N8 C57 129.1(2) . . ?
N8 C8 Co2 135.4(2) . . ?
N8 C8 Co1 144.9(2) . . ?
Co2 C8 Co1 79.69(10) . . ?
C4 N4 C25 166.0(3) . . ?
C7 N7 C65 127.9(2) . . ?
C1 N1 C49 167.7(3) . . ?
C3 N3 C41 162.7(3) . . ?
C6 N6 C17 154.2(3) . . ?
C5 N5 C9 165.3(3) . . ?
N1 C1 Co1 178.4(2) . . ?
N3 C3 Co1 179.7(3) . . ?
N6 C6 Co2 174.9(2) . . ?
N7 C7 Co1 137.1(2) . . ?
N7 C7 Co2 143.3(2) . . ?
Co1 C7 Co2 79.56(11) . . ?
N4 C4 Co2 175.3(2) . . ?
C2 N2 C33 157.9(3) . . ?
N2 C2 Co1 174.4(2) . . ?
C54 C49 N1 117.9(3) . . ?
C54 C49 C50 123.8(3) . . ?
N1 C49 C50 118.2(2) . . ?
C42 C41 N3 118.6(3) . . ?
C42 C41 C46 123.5(3) . . ?
N3 C41 C46 117.9(2) . . ?
C66 C65 C70 121.4(2) . . ?
C66 C65 N7 119.8(2) . . ?
C70 C65 N7 118.5(2) . . ?
C68 C66 C65 118.2(3) . . ?
C68 C66 C71 121.2(3) . . ?
C65 C66 C71 120.6(2) . . ?
C59 C58 C57 118.2(3) . . ?
C59 C58 C63 121.1(3) . . ?
C57 C58 C63 120.6(2) . . ?
N5 C5 Co2 175.7(2) . . ?
N5 C9 C14 119.1(3) . . ?
N5 C9 C10 117.0(2) . . ?
C14 C9 C10 123.9(2) . . ?
C22 C17 C18 123.5(3) . . ?
C22 C17 N6 119.1(3) . . ?
C18 C17 N6 117.4(3) . . ?
C58 C57 C62 121.7(2) . . ?
C58 C57 N8 119.8(2) . . ?
C62 C57 N8 118.1(3) . . ?
C60 C61 C62 121.0(3) . . ?
C34 C33 N2 118.4(2) . . ?
C34 C33 C38 123.2(3) . . ?
N2 C33 C38 118.4(3) . . ?
C19 C18 C17 116.1(3) . . ?
C19 C18 C23 122.2(3) . . ?
C17 C18 C23 121.7(3) . . ?
C69 C70 C65 117.7(3) . . ?
C69 C70 C72 121.7(3) . . ?
C65 C70 C72 120.6(2) . . ?
C45 C46 C41 117.1(3) . . ?
C45 C46 C48 122.2(3) . . ?
C41 C46 C48 120.7(3) . . ?
C61 C62 C57 117.7(3) . . ?
C61 C62 C64 121.6(3) . . ?
C57 C62 C64 120.7(2) . . ?
C51 C50 C49 116.6(3) . . ?
C51 C50 C56 122.3(3) . . ?
C49 C50 C56 121.1(3) . . ?
C27 C28 C29 120.2(3) . . ?
C11 C10 C9 116.7(3) . . ?
C11 C10 C15 122.6(3) . . ?
C9 C10 C15 120.7(2) . . ?
C67 C68 C66 121.2(3) . . ?
C51 C52 C53 120.7(3) . . ?
C44 C45 C46 120.6(3) . . ?
C43 C42 C41 116.9(3) . . ?
C43 C42 C47 122.2(3) . . ?
C41 C42 C47 120.8(3) . . ?
C67 C69 C70 121.8(3) . . ?
C26 C25 C30 123.3(3) . . ?
C26 C25 N4 119.3(3) . . ?
C30 C25 N4 117.4(2) . . ?
C49 C54 C53 116.3(3) . . ?
C49 C54 C55 121.5(3) . . ?
C53 C54 C55 122.2(3) . . ?
C29 C30 C25 117.6(3) . . ?
C29 C30 C32 121.5(3) . . ?
C25 C30 C32 120.9(3) . . ?
C21 C22 C17 117.6(3) . . ?
C21 C22 C24 121.4(3) . . ?
C17 C22 C24 121.0(3) . . ?
C9 C14 C13 116.2(3) . . ?
C9 C14 C16 121.3(3) . . ?
C13 C14 C16 122.5(3) . . ?
C59 C60 C61 120.4(3) . . ?
C25 C26 C27 117.0(3) . . ?
C25 C26 C31 121.0(3) . . ?
C27 C26 C31 121.9(3) . . ?
C21 C20 C19 120.0(3) . . ?
C20 C19 C18 122.0(3) . . ?
C37 C38 C33 116.4(3) . . ?
C37 C38 C39 122.6(3) . . ?
C33 C38 C39 121.0(3) . . ?
C35 C34 C33 117.7(3) . . ?
C35 C34 C40 121.3(3) . . ?
C33 C34 C40 121.0(3) . . ?
C52 C51 C50 121.3(3) . . ?
C30 C29 C28 120.7(3) . . ?
C12 C13 C14 120.5(3) . . ?
C45 C44 C43 120.5(3) . . ?
C42 C43 C44 121.4(3) . . ?
C69 C67 C68 119.6(3) . . ?
C36 C37 C38 121.8(3) . . ?
C11 C12 C13 120.9(3) . . ?
C36 C35 C34 120.3(3) . . ?
C12 C11 C10 121.8(3) . . ?
C28 C27 C26 121.2(3) . . ?
C52 C53 C54 121.2(3) . . ?
C37 C36 C35 120.6(3) . . ?
C60 C59 C58 120.8(3) . . ?
C20 C21 C22 120.8(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C1 1.817(3) . ?
Co1 C2 1.830(3) . ?
Co1 C3 1.836(3) . ?
Co1 C7 1.897(3) . ?
Co1 C8 1.929(3) . ?
Co1 Co2 2.4546(5) . ?
Co2 C5 1.809(3) . ?
Co2 C6 1.822(3) . ?
Co2 C4 1.845(3) . ?
Co2 C8 1.902(3) . ?
Co2 C7 1.939(3) . ?
N8 C8 1.241(3) . ?
N8 C57 1.410(3) . ?
N4 C4 1.166(3) . ?
N4 C25 1.400(3) . ?
N7 C7 1.241(3) . ?
N7 C65 1.415(3) . ?
N1 C1 1.166(3) . ?
N1 C49 1.400(3) . ?
N3 C3 1.170(3) . ?
N3 C41 1.393(3) . ?
N6 C6 1.182(3) . ?
N6 C17 1.404(3) . ?
N5 C5 1.170(3) . ?
N5 C9 1.390(3) . ?
N2 C2 1.177(3) . ?
N2 C33 1.398(3) . ?
C49 C54 1.390(4) . ?
C49 C50 1.400(4) . ?
C41 C42 1.393(4) . ?
C41 C46 1.397(4) . ?
C65 C66 1.397(4) . ?
C65 C70 1.400(4) . ?
C66 C68 1.389(4) . ?
C66 C71 1.505(4) . ?
C64 C62 1.497(4) . ?
C58 C59 1.391(4) . ?
C58 C57 1.397(4) . ?
C58 C63 1.506(4) . ?
C9 C14 1.391(4) . ?
C9 C10 1.397(4) . ?
C17 C22 1.389(4) . ?
C17 C18 1.402(4) . ?
C57 C62 1.400(4) . ?
C72 C70 1.503(4) . ?
C61 C60 1.376(4) . ?
C61 C62 1.396(4) . ?
C33 C34 1.391(4) . ?
C33 C38 1.401(4) . ?
C18 C19 1.390(4) . ?
C18 C23 1.491(4) . ?
C70 C69 1.386(4) . ?
C46 C45 1.390(4) . ?
C46 C48 1.493(4) . ?
C50 C51 1.380(4) . ?
C50 C56 1.498(4) . ?
C28 C27 1.378(4) . ?
C28 C29 1.388(4) . ?
C10 C11 1.371(4) . ?
C10 C15 1.493(4) . ?
C68 C67 1.376(4) . ?
C52 C51 1.371(4) . ?
C52 C53 1.371(4) . ?
C45 C44 1.377(4) . ?
C42 C43 1.377(4) . ?
C42 C47 1.497(4) . ?
C69 C67 1.374(4) . ?
C25 C26 1.385(4) . ?
C25 C30 1.399(4) . ?
C54 C53 1.393(4) . ?
C54 C55 1.499(4) . ?
C30 C29 1.380(4) . ?
C30 C32 1.501(4) . ?
C22 C21 1.388(4) . ?
C22 C24 1.501(4) . ?
C40 C34 1.505(4) . ?
C14 C13 1.403(4) . ?
C14 C16 1.492(4) . ?
C60 C59 1.375(4) . ?
C26 C27 1.394(4) . ?
C26 C31 1.497(4) . ?
C20 C21 1.381(4) . ?
C20 C19 1.381(4) . ?
C38 C37 1.391(4) . ?
C38 C39 1.491(4) . ?
C34 C35 1.391(4) . ?
C13 C12 1.377(4) . ?
C44 C43 1.384(4) . ?
C37 C36 1.369(5) . ?
C12 C11 1.363(5) . ?
C35 C36 1.384(4) . ?
