#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:47:17 +0300 (Fri, 05 May 2023) $
#$Revision: 283145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/88/1568803.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_1568803
loop_
_publ_author_name
'Yang, Eric S.'
'Combey, Emma'
'Goicoechea, Jose M.'
_publ_section_title
;
 Putting cyaphide in its place: determining the donor/acceptor properties
 of the \kC-cyaphido ligand
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              4627
_journal_page_last               4632
_journal_paper_doi               10.1039/D3SC01126G
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C35 H44 Co N3'
_chemical_formula_sum            'C35 H44 Co N3'
_chemical_formula_weight         565.66
_chemical_name_systematic
;
 [(NDipp)2(CMe)2(C5H3N)]Co(CCH)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2023-02-17 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.47050(10)
_cell_length_b                   17.9094(3)
_cell_length_c                   20.2338(3)
_cell_measurement_reflns_used    20496
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.4280
_cell_measurement_theta_min      3.3220
_cell_volume                     3069.50(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54167
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.491
_diffrn_reflns_theta_min         2.844
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.114(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         8746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0264P)²+1.0637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0769
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                7650
_reflns_number_total             8746
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01126g3.cif
_cod_data_source_block           EC016Mo
_cod_depositor_comments
'Adding full bibliography for 1568803--1568814.cif.'
_cod_database_code               1568803
_shelx_shelxl_version_number     2018/1
_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_min   0.872
_shelx_estimated_absorpt_t_max   0.977
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.37417(4) 0.40171(2) 0.12732(2) 0.01667(7) Uani 1 1 d . . . . .
N1 N 0.3395(2) 0.46120(11) 0.05056(10) 0.0175(4) Uani 1 1 d . . . . .
N2 N 0.4412(2) 0.32382(11) 0.18488(10) 0.0182(4) Uani 1 1 d . . . . .
N3 N 0.4866(2) 0.34685(11) 0.06863(9) 0.0154(4) Uani 1 1 d . . . . .
C1 C 0.2539(3) 0.45951(16) 0.18832(13) 0.0285(6) Uani 1 1 d . . . . .
C2 C 0.1761(5) 0.4955(2) 0.22564(18) 0.0502(10) Uani 1 1 d . . . . .
C3 C 0.4072(3) 0.43773(13) -0.00432(11) 0.0188(5) Uani 1 1 d . . . . .
C4 C 0.4954(3) 0.36952(13) 0.00421(12) 0.0180(5) Uani 1 1 d . . . . .
C5 C 0.5790(3) 0.32745(15) -0.04166(13) 0.0238(5) Uani 1 1 d . . . . .
H5 H 0.585315 0.343136 -0.086430 0.029 Uiso 1 1 calc R U . . .
C6 C 0.6535(3) 0.26204(15) -0.02130(13) 0.0268(6) Uani 1 1 d . . . . .
H6 H 0.710482 0.232791 -0.052373 0.032 Uiso 1 1 calc R U . . .
C7 C 0.6448(3) 0.23943(14) 0.04429(12) 0.0244(5) Uani 1 1 d . . . . .
H7 H 0.696546 0.195137 0.058382 0.029 Uiso 1 1 calc R U . . .
C8 C 0.5596(3) 0.28236(14) 0.08905(12) 0.0183(5) Uani 1 1 d . . . . .
C9 C 0.5287(3) 0.27054(14) 0.15851(13) 0.0198(5) Uani 1 1 d . . . . .
C10 C 0.3978(4) 0.47678(15) -0.07003(12) 0.0284(6) Uani 1 1 d . . . . .
H10A H 0.325146 0.519196 -0.066728 0.043 Uiso 1 1 calc R U . . .
H10B H 0.359296 0.441820 -0.103614 0.043 Uiso 1 1 calc R U . . .
H10C H 0.502913 0.494774 -0.082544 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5869(3) 0.20319(15) 0.19493(13) 0.0288(6) Uani 1 1 d . . . . .
H11A H 0.638605 0.218878 0.235979 0.043 Uiso 1 1 calc R U . . .
H11B H 0.662746 0.176127 0.167266 0.043 Uiso 1 1 calc R U . . .
H11C H 0.497628 0.170470 0.205376 0.043 Uiso 1 1 calc R U . . .
C12 C 0.2459(3) 0.52848(15) 0.05081(12) 0.0210(5) Uani 1 1 d . . . . .
C13 C 0.0813(3) 0.52169(16) 0.04773(14) 0.0292(6) Uani 1 1 d . . . . .
C14 C -0.0079(3) 0.58667(18) 0.05241(15) 0.0383(8) Uani 1 1 d . . . . .
H14 H -0.119650 0.583663 0.049737 0.046 Uiso 1 1 calc R U . . .
C15 C 0.0622(4) 0.65489(18) 0.06080(15) 0.0380(8) Uani 1 1 d . . . . .
H15 H -0.001199 0.698483 0.064071 0.046 Uiso 1 1 calc R U . . .
C16 C 0.2244(4) 0.66075(16) 0.06454(14) 0.0326(7) Uani 1 1 d . . . . .
H16 H 0.271507 0.708392 0.070651 0.039 Uiso 1 1 calc R U . . .
C17 C 0.3206(3) 0.59726(16) 0.05943(11) 0.0244(5) Uani 1 1 d . . . . .
C18 C 0.0003(3) 0.44679(17) 0.03848(18) 0.0395(8) Uani 1 1 d . . . . .
H18 H 0.079715 0.406910 0.048027 0.047 Uiso 1 1 calc R U . . .
C19 C -0.1376(4) 0.4359(2) 0.0858(2) 0.0532(9) Uani 1 1 d . . . . .
H19A H -0.103343 0.447355 0.130989 0.080 Uiso 1 1 calc R U . . .
H19B H -0.173957 0.384067 0.083620 0.080 Uiso 1 1 calc R U . . .
H19C H -0.224059 0.469444 0.073374 0.080 Uiso 1 1 calc R U . . .
C20 C -0.0528(4) 0.4374(2) -0.0330(2) 0.0533(9) Uani 1 1 d . . . . .
H20A H -0.099297 0.387755 -0.038893 0.080 Uiso 1 1 calc R U . . .
H20B H 0.038410 0.442837 -0.062456 0.080 Uiso 1 1 calc R U . . .
H20C H -0.131542 0.475632 -0.043722 0.080 Uiso 1 1 calc R U . . .
C21 C 0.4990(3) 0.60476(16) 0.06553(13) 0.0297(6) Uani 1 1 d . . . . .
H21 H 0.546989 0.555155 0.054981 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5451(5) 0.6251(2) 0.13632(16) 0.0526(10) Uani 1 1 d . . . . .
H22A H 0.503508 0.674656 0.147148 0.079 Uiso 1 1 calc R U . . .
H22B H 0.660385 0.625464 0.140317 0.079 Uiso 1 1 calc R U . . .
H22C H 0.500901 0.588138 0.166896 0.079 Uiso 1 1 calc R U . . .
C23 C 0.5656(4) 0.66182(17) 0.01700(15) 0.0355(7) Uani 1 1 d . . . . .
H23A H 0.535582 0.647880 -0.028123 0.053 Uiso 1 1 calc R U . . .
H23B H 0.680899 0.662909 0.020639 0.053 Uiso 1 1 calc R U . . .
H23C H 0.522933 0.711346 0.027302 0.053 Uiso 1 1 calc R U . . .
C24 C 0.3941(3) 0.31908(13) 0.25339(11) 0.0192(5) Uani 1 1 d . . . . .
C25 C 0.2503(3) 0.28397(14) 0.26826(12) 0.0218(5) Uani 1 1 d . . . . .
C26 C 0.1961(3) 0.28860(16) 0.33312(13) 0.0286(6) Uani 1 1 d . . . . .
H26 H 0.097792 0.266494 0.344420 0.034 Uiso 1 1 calc R U . . .
C27 C 0.2829(3) 0.32484(16) 0.38142(13) 0.0304(6) Uani 1 1 d . . . . .
H27 H 0.243488 0.327964 0.425288 0.036 Uiso 1 1 calc R U . . .
C28 C 0.4270(3) 0.35646(15) 0.36580(14) 0.0289(6) Uani 1 1 d . . . . .
H28 H 0.486950 0.380023 0.399550 0.035 Uiso 1 1 calc R U . . .
C29 C 0.4860(3) 0.35449(15) 0.30156(13) 0.0237(5) Uani 1 1 d . . . . .
C30 C 0.1534(3) 0.24330(15) 0.21603(12) 0.0249(6) Uani 1 1 d . . . . .
H30 H 0.221607 0.237179 0.176071 0.030 Uiso 1 1 calc R U . . .
C31 C 0.0108(4) 0.2891(2) 0.19584(19) 0.0515(9) Uani 1 1 d . . . . .
H31A H -0.060437 0.294494 0.233687 0.077 Uiso 1 1 calc R U . . .
H31B H -0.044640 0.263832 0.159692 0.077 Uiso 1 1 calc R U . . .
H31C H 0.045430 0.338577 0.181067 0.077 Uiso 1 1 calc R U . . .
C32 C 0.1032(5) 0.16543(19) 0.23855(17) 0.0538(10) Uani 1 1 d . . . . .
H32A H 0.197107 0.136064 0.249752 0.081 Uiso 1 1 calc R U . . .
H32B H 0.045314 0.140614 0.202833 0.081 Uiso 1 1 calc R U . . .
H32C H 0.035071 0.169649 0.277511 0.081 Uiso 1 1 calc R U . . .
C33 C 0.6440(3) 0.39042(16) 0.28530(13) 0.0308(6) Uani 1 1 d . . . . .
H33 H 0.680254 0.369694 0.241988 0.037 Uiso 1 1 calc R U . . .
C34 C 0.6276(5) 0.47460(19) 0.2773(2) 0.0634(11) Uani 1 1 d . . . . .
H34A H 0.593273 0.496606 0.319276 0.095 Uiso 1 1 calc R U . . .
H34B H 0.549208 0.485447 0.243002 0.095 Uiso 1 1 calc R U . . .
H34C H 0.729640 0.495941 0.264539 0.095 Uiso 1 1 calc R U . . .
C35 C 0.7708(4) 0.3729(2) 0.33645(17) 0.0453(8) Uani 1 1 d . . . . .
H35A H 0.742137 0.395771 0.378791 0.068 Uiso 1 1 calc R U . . .
H35B H 0.872303 0.393028 0.321516 0.068 Uiso 1 1 calc R U . . .
H35C H 0.779443 0.318705 0.341930 0.068 Uiso 1 1 calc R U . . .
H1 H 0.126(6) 0.524(2) 0.258(2) 0.083(14) Uiso 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'
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'
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
_geom_angle_publ_flag
N3 Co1 N2 81.19(9) . . ?
N3 Co1 C1 179.31(11) . . ?
N2 Co1 C1 99.28(10) . . ?
N3 Co1 N1 81.38(9) . . ?
N2 Co1 N1 162.54(8) . . ?
C1 Co1 N1 98.14(10) . . ?
C3 N1 C12 120.6(2) . . ?
C3 N1 Co1 116.16(16) . . ?
C12 N1 Co1 123.29(15) . . ?
C9 N2 C24 120.0(2) . . ?
C9 N2 Co1 116.71(17) . . ?
C24 N2 Co1 123.19(15) . . ?
C4 N3 C8 120.8(2) . . ?
C4 N3 Co1 119.51(16) . . ?
C8 N3 Co1 119.70(16) . . ?
C2 C1 Co1 178.7(3) . . ?
C1 C2 H1 173(3) . . ?
N1 C3 C4 113.2(2) . . ?
N1 C3 C10 125.0(2) . . ?
C4 C3 C10 121.8(2) . . ?
N3 C4 C5 120.2(2) . . ?
N3 C4 C3 109.7(2) . . ?
C5 C4 C3 130.0(2) . . ?
C4 C5 C6 119.3(2) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 119.2(2) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
N3 C8 C7 120.2(2) . . ?
N3 C8 C9 109.5(2) . . ?
C7 C8 C9 130.3(2) . . ?
N2 C9 C8 112.9(2) . . ?
N2 C9 C11 124.6(2) . . ?
C8 C9 C11 122.5(2) . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 122.2(2) . . ?
C17 C12 N1 119.3(2) . . ?
C13 C12 N1 118.3(2) . . ?
C14 C13 C12 117.7(3) . . ?
C14 C13 C18 120.2(3) . . ?
C12 C13 C18 122.1(3) . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C16 117.5(2) . . ?
C12 C17 C21 122.5(2) . . ?
C16 C17 C21 119.9(3) . . ?
C13 C18 C19 112.4(3) . . ?
C13 C18 C20 110.3(3) . . ?
C19 C18 C20 110.9(3) . . ?
C13 C18 H18 107.6 . . ?
C19 C18 H18 107.6 . . ?
C20 C18 H18 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 C23 112.0(2) . . ?
C17 C21 C22 110.5(3) . . ?
C23 C21 C22 110.5(2) . . ?
C17 C21 H21 107.9 . . ?
C23 C21 H21 107.9 . . ?
C22 C21 H21 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 122.5(2) . . ?
C29 C24 N2 119.2(2) . . ?
C25 C24 N2 118.2(2) . . ?
C26 C25 C24 117.5(2) . . ?
C26 C25 C30 120.3(2) . . ?
C24 C25 C30 122.2(2) . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 121.3(3) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C24 117.5(2) . . ?
C28 C29 C33 120.4(2) . . ?
C24 C29 C33 122.1(2) . . ?
C31 C30 C25 111.0(2) . . ?
C31 C30 C32 110.7(3) . . ?
C25 C30 C32 112.3(2) . . ?
C31 C30 H30 107.6 . . ?
C25 C30 H30 107.6 . . ?
C32 C30 H30 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 C34 111.2(3) . . ?
C29 C33 C35 112.7(2) . . ?
C34 C33 C35 109.9(3) . . ?
C29 C33 H33 107.6 . . ?
C34 C33 H33 107.6 . . ?
C35 C33 H33 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
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 N3 1.8117(19) . ?
Co1 N2 1.904(2) . ?
Co1 C1 1.906(3) . ?
Co1 N1 1.906(2) . ?
N1 C3 1.319(3) . ?
N1 C12 1.442(3) . ?
N2 C9 1.321(3) . ?
N2 C24 1.445(3) . ?
N3 C4 1.367(3) . ?
N3 C8 1.374(3) . ?
C1 C2 1.192(4) . ?
C2 H1 0.94(5) . ?
C3 C4 1.442(3) . ?
C3 C10 1.504(3) . ?
C4 C5 1.389(3) . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.445(3) . ?
C9 C11 1.497(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.396(4) . ?
C12 C13 1.401(4) . ?
C13 C14 1.391(4) . ?
C13 C18 1.518(4) . ?
C14 C15 1.369(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.403(4) . ?
C16 H16 0.9500 . ?
C17 C21 1.522(4) . ?
C18 C19 1.523(5) . ?
C18 C20 1.524(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.525(4) . ?
C21 C22 1.529(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.399(4) . ?
C24 C25 1.403(4) . ?
C25 C26 1.393(4) . ?
C25 C30 1.524(4) . ?
C26 C27 1.385(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(4) . ?
C28 H28 0.9500 . ?
C29 C33 1.521(4) . ?
C30 C31 1.516(4) . ?
C30 C32 1.527(4) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.523(4) . ?
C33 C35 1.524(4) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
