#------------------------------------------------------------------------------
#$Date: 2022-01-18 12:48:26 +0200 (Tue, 18 Jan 2022) $
#$Revision: 272104 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/60/1566026.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_1566026
loop_
_publ_author_name
'Zheng, Jun'
'Meng, Ye'
'Zhang, Lin'
'Yang, Xinan'
'Ma, Peihua'
_publ_section_title
;
 Metal-induced different structures of four
 cyclopentanocucurbit[5]uril-based complexes
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              120669
_journal_paper_doi               10.1016/j.ica.2021.120669
_journal_volume                  529
_journal_year                    2022
_chemical_formula_moiety         'C45 H58 Co N20 O14, 2(Cl4 Co)'
_chemical_formula_sum            'C45 H58 Cl8 Co3 N20 O14'
_chemical_formula_weight         1563.50
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.808(2)
_cell_length_b                   19.9060(17)
_cell_length_c                   13.3851(11)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.52
_cell_volume                     7409.3(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            50755
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.974
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7068
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       block
_exptl_crystal_F_000             3188
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.567
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6708
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0745P)²+18.6556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1428
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6083
_reflns_number_total             6708
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2022-529-120669.cif
_cod_data_source_block           a_b_sq_pl_sq
_cod_database_code               1566026
_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   0.888
_shelx_estimated_absorpt_t_min   0.862
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O10) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(O9) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.0002
3. Rigid body (RIGU) restrains
 O8
 with sigma for 1-2 distances of 0.00001 and sigma for 1-3 distances of 0.00001
 O7, O10
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O9, O10
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O10
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4. Others
 Fixed Sof: O10(0.25) H10(0.5) O9(0.25) H9(0.5)
5.a Rotating group:
 O8(H8C,H8D)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C9(H9A,H9B), C17(H17A,
 H17B), C18(H18A,H18B), C21(H21A,H21B), C23(H23A,H23B), C26(H26A,H26B),
 C27(H27A,H27B), C30(H30A,H30B), C31(H31A,H31B), C46(H46A,H46B)
5.c Tetrahedral OH refined with riding coordinates:
 O7(H7), O10(H10), O9(H9)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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
O1 O 0.14721(8) 0.17209(12) -0.04514(17) 0.0282(5) Uani 1 1 d . . . . .
O2 O 0.05342(8) 0.12668(12) 0.07404(17) 0.0300(5) Uani 1 1 d . . . . .
O3 O -0.01084(13) 0.2500 0.1413(2) 0.0326(8) Uani 1 2 d S T P . .
O4 O 0.25036(8) 0.16900(12) 0.34821(16) 0.0269(5) Uani 1 1 d . . . . .
O5 O 0.16493(8) 0.11704(12) 0.45787(17) 0.0281(5) Uani 1 1 d . . . . .
O6 O 0.11100(11) 0.2500 0.5140(3) 0.0312(8) Uani 1 2 d S T P . .
N1 N 0.18144(9) 0.09977(12) 0.06708(19) 0.0196(5) Uani 1 1 d . . . . .
N2 N 0.22459(9) 0.09647(13) 0.22509(18) 0.0213(5) Uani 1 1 d . . . . .
N3 N 0.22347(9) 0.18878(13) 0.01809(19) 0.0204(5) Uani 1 1 d . . . . .
N4 N 0.26323(9) 0.18950(13) 0.18090(18) 0.0197(5) Uani 1 1 d . . . . .
N9 N 0.10994(9) 0.06296(14) 0.15695(19) 0.0226(6) Uani 1 1 d . . . . .
N10 N 0.15423(9) 0.05543(14) 0.31407(19) 0.0222(5) Uani 1 1 d . . . . .
N11 N 0.04472(9) 0.09677(13) 0.23932(19) 0.0217(5) Uani 1 1 d . . . . .
N12 N 0.08966(9) 0.09255(13) 0.39488(19) 0.0215(5) Uani 1 1 d . . . . .
N13 N -0.00174(9) 0.19416(13) 0.29124(19) 0.0221(5) Uani 1 1 d . . . . .
N14 N 0.04721(9) 0.19409(13) 0.4417(2) 0.0223(5) Uani 1 1 d . . . . .
C1 C 0.18071(11) 0.15543(15) 0.0090(2) 0.0204(6) Uani 1 1 d . . . . .
C2 C 0.22749(10) 0.09050(15) 0.1171(2) 0.0187(6) Uani 1 1 d . . . . .
C3 C 0.25663(12) 0.03073(16) 0.0772(3) 0.0269(7) Uani 1 1 d . . . . .
H3A H 0.2767 0.0115 0.1292 0.032 Uiso 1 1 calc R . . . .
H3B H 0.2356 -0.0039 0.0510 0.032 Uiso 1 1 calc R . . . .
C4 C 0.28728(12) 0.06152(17) -0.0057(3) 0.0288(7) Uani 1 1 d . . . . .
H4A H 0.3152 0.0338 -0.0196 0.035 Uiso 1 1 calc R . . . .
H4B H 0.2687 0.0668 -0.0666 0.035 Uiso 1 1 calc R . . . .
C5 C 0.30232(11) 0.12965(17) 0.0360(2) 0.0246(7) Uani 1 1 d . . . . .
H5A H 0.3123 0.1598 -0.0170 0.030 Uiso 1 1 calc R . . . .
H5B H 0.3283 0.1250 0.0838 0.030 Uiso 1 1 calc R . . . .
C6 C 0.25639(10) 0.15471(15) 0.0866(2) 0.0181(6) Uani 1 1 d . . . . .
C7 C 0.24614(10) 0.15325(16) 0.2595(2) 0.0204(6) Uani 1 1 d . . . . .
C8 C 0.29127(15) 0.2500 0.1943(3) 0.0192(8) Uani 1 2 d S T P . .
H8A H 0.3176 0.2500 0.1468 0.023 Uiso 1 2 calc RS T P . .
H8B H 0.3050 0.2500 0.2610 0.023 Uiso 1 2 calc RS T P . .
C9 C 0.23455(16) 0.2500 -0.0360(3) 0.0192(8) Uani 1 2 d S T P . .
H9A H 0.2685 0.2500 -0.0524 0.023 Uiso 1 2 calc RS T P . .
H9B H 0.2167 0.2500 -0.0983 0.023 Uiso 1 2 calc RS T P . .
C17 C 0.20476(11) 0.04623(15) 0.2923(2) 0.0213(6) Uani 1 1 d . . . . .
H17A H 0.2092 0.0022 0.2628 0.026 Uiso 1 1 calc R . . . .
H17B H 0.2226 0.0473 0.3545 0.026 Uiso 1 1 calc R . . . .
C18 C 0.14119(11) 0.05291(16) 0.0718(2) 0.0213(6) Uani 1 1 d . . . . .
H18A H 0.1223 0.0573 0.0112 0.026 Uiso 1 1 calc R . . . .
H18B H 0.1537 0.0075 0.0739 0.026 Uiso 1 1 calc R . . . .
C19 C 0.06803(11) 0.09864(15) 0.1497(2) 0.0219(6) Uani 1 1 d . . . . .
C20 C 0.11469(11) 0.03006(15) 0.2533(2) 0.0214(6) Uani 1 1 d . . . . .
C21 C 0.11143(12) -0.04712(17) 0.2512(3) 0.0290(7) Uani 1 1 d . . . . .
H21A H 0.0970 -0.0626 0.1894 0.035 Uiso 1 1 calc R . . . .
H21B H 0.1430 -0.0672 0.2581 0.035 Uiso 1 1 calc R . . . .
C23 C 0.04223(12) -0.00919(17) 0.3436(3) 0.0292(7) Uani 1 1 d . . . . .
H23A H 0.0297 -0.0048 0.4109 0.035 Uiso 1 1 calc R . . . .
H23B H 0.0159 -0.0188 0.2983 0.035 Uiso 1 1 calc R . . . .
C24 C 0.06924(11) 0.05482(16) 0.3117(2) 0.0216(6) Uani 1 1 d . . . . .
C25 C 0.13873(11) 0.09121(15) 0.3950(2) 0.0220(6) Uani 1 1 d . . . . .
C26 C 0.06202(11) 0.12690(16) 0.4703(2) 0.0235(6) Uani 1 1 d . . . . .
H26A H 0.0810 0.1297 0.5309 0.028 Uiso 1 1 calc R . . . .
H26B H 0.0336 0.1005 0.4853 0.028 Uiso 1 1 calc R . . . .
C27 C -0.00263(11) 0.12639(15) 0.2521(2) 0.0217(6) Uani 1 1 d . . . . .
H27A H -0.0189 0.1267 0.1880 0.026 Uiso 1 1 calc R . . . .
H27B H -0.0212 0.0983 0.2970 0.026 Uiso 1 1 calc R . . . .
C28 C -0.00503(15) 0.2500 0.2317(3) 0.0230(9) Uani 1 2 d S T P . .
C29 C 0.00105(10) 0.21055(15) 0.3966(2) 0.0211(6) Uani 1 1 d . . . . .
C30 C -0.04366(11) 0.18911(17) 0.4557(3) 0.0265(7) Uani 1 1 d . . . . .
H30A H -0.0582 0.1493 0.4269 0.032 Uiso 1 1 calc R . . . .
H30B H -0.0357 0.1802 0.5251 0.032 Uiso 1 1 calc R . . . .
C31 C -0.07697(16) 0.2500 0.4463(4) 0.0313(11) Uani 1 2 d S T P . .
H31A H -0.0932 0.2500 0.3822 0.038 Uiso 1 2 calc RS T P . .
H31B H -0.1009 0.2500 0.4990 0.038 Uiso 1 2 calc RS T P . .
C34 C 0.07230(16) 0.2500 0.4693(3) 0.0225(9) Uani 1 2 d S T P . .
Co2 Co 0.11608(2) -0.02900(3) -0.22971(4) 0.03161(15) Uani 1 1 d . . . A 2
Cl1 Cl 0.09851(4) -0.00571(6) -0.39042(8) 0.0483(3) Uani 1 1 d . . . A 2
Cl2 Cl 0.18422(3) 0.02219(6) -0.17559(8) 0.0457(3) Uani 1 1 d . . . A 2
Cl3 Cl 0.05530(4) 0.01393(6) -0.13436(9) 0.0513(3) Uani 1 1 d . . . A 2
Cl4 Cl 0.12325(4) -0.14214(5) -0.21651(9) 0.0511(3) Uani 1 1 d . . . A 2
C46 C 0.08042(18) -0.0640(2) 0.3385(4) 0.0566(12) Uani 1 1 d . . . . .
H46A H 0.0993 -0.0647 0.3994 0.068 Uiso 1 1 calc R . . . .
H46B H 0.0656 -0.1076 0.3294 0.068 Uiso 1 1 calc R . . . .
Co1 Co 0.11207(3) 0.2500 -0.11905(6) 0.0384(2) Uani 1 2 d S T P . .
O7 O 0.1603(2) 0.2500 -0.2356(3) 0.0613(13) Uani 1 2 d S TU P B .
H7 H 0.1667 0.2112 -0.2510 0.092 Uiso 1 1 calc R . . . .
O10 O 0.07678(18) 0.2500 0.0346(4) 0.0100(10) Uani 0.5 2 d S TU P B 2
H10 H 0.0727 0.2112 0.0531 0.015 Uiso 0.5 1 calc R . . B 2
O8 O 0.07451(18) 0.17319(19) -0.1903(4) 0.114(2) Uani 1 1 d . U . . .
H8C H 0.0505 0.1891 -0.2264 0.172 Uiso 1 1 d GR . . . .
H8D H 0.0597 0.1475 -0.1465 0.172 Uiso 1 1 d GR . . . .
O9 O 0.0612(2) 0.2500 -0.0187(5) 0.0302(14) Uani 0.5 2 d S TU P B 1
H9 H 0.0540 0.2112 -0.0049 0.045 Uiso 0.5 1 calc R . . B 1
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'
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'
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
C1 O1 Co1 147.0(2) . .
C1 N1 C2 112.4(2) . .
C1 N1 C18 122.5(2) . .
C2 N1 C18 125.0(2) . .
C2 N2 C17 125.5(2) . .
C7 N2 C2 112.4(2) . .
C7 N2 C17 122.0(3) . .
C1 N3 C6 112.0(2) . .
C1 N3 C9 123.3(3) . .
C9 N3 C6 124.7(3) . .
C7 N4 C6 111.9(2) . .
C7 N4 C8 122.3(3) . .
C8 N4 C6 125.2(3) . .
C18 N9 C20 125.6(3) . .
C19 N9 C18 121.8(3) . .
C19 N9 C20 112.0(2) . .
C17 N10 C20 125.2(3) . .
C25 N10 C17 122.2(3) . .
C25 N10 C20 112.6(2) . .
C19 N11 C24 112.3(2) . .
C19 N11 C27 121.5(3) . .
C24 N11 C27 125.6(3) . .
C25 N12 C24 112.3(2) . .
C25 N12 C26 122.8(3) . .
C26 N12 C24 124.9(2) . .
C27 N13 C29 124.3(3) . .
C28 N13 C27 122.9(3) . .
C28 N13 C29 112.8(3) . .
C26 N14 C29 124.5(2) . .
C34 N14 C26 122.4(3) . .
C34 N14 C29 112.3(3) . .
O1 C1 N1 124.9(3) . .
O1 C1 N3 125.6(3) . .
N1 C1 N3 109.5(3) . .
N1 C2 C3 113.7(2) . .
N1 C2 C6 103.2(2) . .
N2 C2 N1 113.5(2) . .
N2 C2 C3 116.0(3) . .
N2 C2 C6 102.8(2) . .
C3 C2 C6 105.7(2) . .
C2 C3 H3A 111.0 . .
C2 C3 H3B 111.0 . .
H3A C3 H3B 109.0 . .
C4 C3 C2 103.7(3) . .
C4 C3 H3A 111.0 . .
C4 C3 H3B 111.0 . .
C3 C4 H4A 110.9 . .
C3 C4 H4B 110.9 . .
H4A C4 H4B 108.9 . .
C5 C4 C3 104.1(3) . .
C5 C4 H4A 110.9 . .
C5 C4 H4B 110.9 . .
C4 C5 H5A 111.2 . .
C4 C5 H5B 111.2 . .
C4 C5 C6 102.9(3) . .
H5A C5 H5B 109.1 . .
C6 C5 H5A 111.2 . .
C6 C5 H5B 111.2 . .
N3 C6 C2 102.8(2) . .
N3 C6 C5 113.3(2) . .
N4 C6 N3 113.9(2) . .
N4 C6 C2 103.3(2) . .
N4 C6 C5 115.5(2) . .
C5 C6 C2 106.2(2) . .
O4 C7 N2 125.4(3) . .
O4 C7 N4 125.2(3) . .
N2 C7 N4 109.4(3) . .
N4 C8 N4 112.8(3) . 8_565
N4 C8 H8A 109.0 . .
N4 C8 H8A 109.0 8_565 .
N4 C8 H8B 109.0 8_565 .
N4 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
N3 C9 N3 114.3(3) 8_565 .
N3 C9 H9A 108.7 8_565 .
N3 C9 H9A 108.7 . .
N3 C9 H9B 108.7 8_565 .
N3 C9 H9B 108.7 . .
H9A C9 H9B 107.6 . .
N2 C17 H17A 108.8 . .
N2 C17 H17B 108.8 . .
N10 C17 N2 114.0(2) . .
N10 C17 H17A 108.8 . .
N10 C17 H17B 108.8 . .
H17A C17 H17B 107.7 . .
N1 C18 H18A 108.8 . .
N1 C18 H18B 108.8 . .
N9 C18 N1 114.0(2) . .
N9 C18 H18A 108.8 . .
N9 C18 H18B 108.8 . .
H18A C18 H18B 107.7 . .
O2 C19 N9 125.3(3) . .
O2 C19 N11 125.6(3) . .
N11 C19 N9 109.2(3) . .
N9 C20 N10 114.1(2) . .
N9 C20 C21 115.4(3) . .
N9 C20 C24 103.2(2) . .
N10 C20 C21 113.6(3) . .
N10 C20 C24 102.8(2) . .
C21 C20 C24 106.0(3) . .
C20 C21 H21A 110.9 . .
C20 C21 H21B 110.9 . .
H21A C21 H21B 109.0 . .
C46 C21 C20 104.1(3) . .
C46 C21 H21A 110.9 . .
C46 C21 H21B 110.9 . .
H23A C23 H23B 109.0 . .
C24 C23 H23A 111.0 . .
C24 C23 H23B 111.0 . .
C46 C23 H23A 111.0 . .
C46 C23 H23B 111.0 . .
C46 C23 C24 103.9(3) . .
N11 C24 N12 113.4(3) . .
N11 C24 C20 103.2(2) . .
N11 C24 C23 115.6(3) . .
N12 C24 C20 103.2(2) . .
N12 C24 C23 113.8(3) . .
C23 C24 C20 105.8(3) . .
O5 C25 N10 125.1(3) . .
O5 C25 N12 125.9(3) . .
N12 C25 N10 108.9(3) . .
N12 C26 N14 113.8(3) . .
N12 C26 H26A 108.8 . .
N12 C26 H26B 108.8 . .
N14 C26 H26A 108.8 . .
N14 C26 H26B 108.8 . .
H26A C26 H26B 107.7 . .
N11 C27 H27A 108.8 . .
N11 C27 H27B 108.8 . .
N13 C27 N11 113.9(2) . .
N13 C27 H27A 108.8 . .
N13 C27 H27B 108.8 . .
H27A C27 H27B 107.7 . .
O3 C28 N13 125.83(19) . .
O3 C28 N13 125.83(19) . 8_565
N13 C28 N13 108.3(4) 8_565 .
N13 C29 N14 113.6(2) . .
N13 C29 C29 103.01(16) . 8_565
N13 C29 C30 113.3(3) . .
N14 C29 C29 103.00(16) . 8_565
N14 C29 C30 116.0(3) . .
C30 C29 C29 106.15(17) . 8_565
C29 C30 H30A 111.1 . .
C29 C30 H30B 111.1 . .
H30A C30 H30B 109.1 . .
C31 C30 C29 103.1(3) . .
C31 C30 H30A 111.1 . .
C31 C30 H30B 111.1 . .
C30 C31 C30 104.7(4) 8_565 .
C30 C31 H31A 110.8 8_565 .
C30 C31 H31A 110.8 . .
C30 C31 H31B 110.8 8_565 .
C30 C31 H31B 110.8 . .
H31A C31 H31B 108.9 . .
O6 C34 N14 125.34(19) . 8_565
O6 C34 N14 125.34(19) . .
N14 C34 N14 109.3(4) 8_565 .
Cl1 Co2 Cl2 113.14(5) . .
Cl1 Co2 Cl3 107.22(5) . .
Cl1 Co2 Cl4 107.32(5) . .
Cl2 Co2 Cl3 105.75(4) . .
Cl4 Co2 Cl2 110.33(4) . .
Cl4 Co2 Cl3 113.15(5) . .
C21 C46 C23 106.1(3) . .
C21 C46 H46A 110.5 . .
C21 C46 H46B 110.5 . .
C23 C46 H46A 110.5 . .
C23 C46 H46B 110.5 . .
H46A C46 H46B 108.7 . .
O1 Co1 O1 96.24(13) 8_565 .
O1 Co1 O10 76.91(11) 8_565 .
O1 Co1 O10 76.91(11) . .
O1 Co1 O8 84.62(12) 8_565 8_565
O1 Co1 O8 177.82(19) 8_565 .
O1 Co1 O8 177.82(19) . 8_565
O1 Co1 O8 84.62(12) . .
O7 Co1 O1 93.11(12) . .
O7 Co1 O1 93.11(12) . 8_565
O7 Co1 O10 164.8(2) . .
O7 Co1 O8 88.8(2) . 8_565
O7 Co1 O8 88.8(2) . .
O8 Co1 O10 101.4(2) 8_565 .
O8 Co1 O10 101.4(2) . .
O8 Co1 O8 94.4(2) . 8_565
O9 Co1 O1 90.75(16) . 8_565
O9 Co1 O1 90.75(16) . .
O9 Co1 O7 174.2(3) . .
O9 Co1 O8 87.2(2) . 8_565
O9 Co1 O8 87.2(2) . .
Co1 O7 H7 109.5 . .
Co1 O10 H10 109.5 . .
Co1 O8 H8C 111.5 . .
Co1 O8 H8D 110.8 . .
H8C O8 H8D 102.6 . .
Co1 O9 H9 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.226(4) .
O1 Co1 2.083(2) .
O2 C19 1.226(4) .
O3 C28 1.221(6) .
O4 C7 1.233(4) .
O5 C25 1.226(4) .
O6 C34 1.231(6) .
N1 C1 1.354(4) .
N1 C2 1.457(4) .
N1 C18 1.458(4) .
N2 C2 1.452(4) .
N2 C7 1.360(4) .
N2 C17 1.454(4) .
N3 C1 1.367(4) .
N3 C6 1.462(4) .
N3 C9 1.450(3) .
N4 C6 1.452(4) .
N4 C7 1.362(4) .
N4 C8 1.446(3) .
N9 C18 1.447(4) .
N9 C19 1.368(4) .
N9 C20 1.453(4) .
N10 C17 1.447(4) .
N10 C20 1.458(4) .
N10 C25 1.366(4) .
N11 C19 1.364(4) .
N11 C24 1.449(4) .
N11 C27 1.453(4) .
N12 C24 1.458(4) .
N12 C25 1.365(4) .
N12 C26 1.441(4) .
N13 C27 1.447(4) .
N13 C28 1.371(4) .
N13 C29 1.450(4) .
N14 C26 1.451(4) .
N14 C29 1.456(4) .
N14 C34 1.364(4) .
C2 C3 1.536(4) .
C2 C6 1.564(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C4 1.527(5) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 C5 1.525(5) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 C6 1.530(4) .
C8 N4 1.446(3) 8_565
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N3 1.450(3) 8_565
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C20 C21 1.539(4) .
C20 C24 1.565(4) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 C46 1.490(6) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 C24 1.540(4) .
C23 C46 1.523(6) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 N13 1.371(4) 8_565
C29 C29 1.571(6) 8_565
C29 C30 1.534(4) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C30 C31 1.531(4) .
C31 C30 1.531(4) 8_565
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C34 N14 1.364(4) 8_565
Co2 Cl1 2.2540(11) .
Co2 Cl2 2.2704(10) .
Co2 Cl3 2.2838(11) .
Co2 Cl4 2.2678(12) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
Co1 O1 2.083(2) 8_565
Co1 O7 2.057(5) .
Co1 O10 2.278(5) .
Co1 O8 2.083(4) .
Co1 O8 2.083(4) 8_565
Co1 O9 1.950(7) .
O7 H7 0.8200 .
O10 H10 0.8200 .
O8 H8C 0.8833 .
O8 H8D 0.8803 .
O9 H9 0.8200 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 C2 C3 C4 90.7(3) . . . .
N1 C2 C6 N3 -3.7(3) . . . .
N1 C2 C6 N4 115.1(2) . . . .
N1 C2 C6 C5 -122.9(2) . . . .
N2 C2 C3 C4 -135.0(3) . . . .
N2 C2 C6 N3 -121.9(2) . . . .
N2 C2 C6 N4 -3.1(3) . . . .
N2 C2 C6 C5 118.9(2) . . . .
N9 C20 C21 C46 -136.9(3) . . . .
N9 C20 C24 N11 1.3(3) . . . .
N9 C20 C24 N12 -116.9(3) . . . .
N9 C20 C24 C23 123.2(3) . . . .
N10 C20 C21 C46 88.7(4) . . . .
N10 C20 C24 N11 120.2(2) . . . .
N10 C20 C24 N12 1.9(3) . . . .
N10 C20 C24 C23 -117.9(3) . . . .
N13 C29 C30 C31 -88.4(3) . . . .
N14 C29 C30 C31 137.6(3) . . . .
C1 N1 C2 N2 114.5(3) . . . .
C1 N1 C2 C3 -110.0(3) . . . .
C1 N1 C2 C6 4.0(3) . . . .
C1 N1 C18 N9 -98.4(3) . . . .
C1 N3 C6 N4 -108.6(3) . . . .
C1 N3 C6 C2 2.4(3) . . . .
C1 N3 C6 C5 116.5(3) . . . .
C1 N3 C9 N3 93.1(4) . . . 8_565
C2 N1 C1 O1 175.5(3) . . . .
C2 N1 C1 N3 -2.7(3) . . . .
C2 N1 C18 N9 86.2(3) . . . .
C2 N2 C7 O4 -177.0(3) . . . .
C2 N2 C7 N4 1.8(3) . . . .
C2 N2 C17 N10 -92.2(3) . . . .
C2 C3 C4 C5 39.3(3) . . . .
C3 C2 C6 N3 116.0(3) . . . .
C3 C2 C6 N4 -125.2(2) . . . .
C3 C2 C6 C5 -3.2(3) . . . .
C3 C4 C5 C6 -41.2(3) . . . .
C4 C5 C6 N3 -85.1(3) . . . .
C4 C5 C6 N4 140.8(3) . . . .
C4 C5 C6 C2 27.0(3) . . . .
C6 N3 C1 O1 -178.2(3) . . . .
C6 N3 C1 N1 0.0(3) . . . .
C6 N3 C9 N3 -88.1(4) . . . 8_565
C6 N4 C7 O4 174.7(3) . . . .
C6 N4 C7 N2 -4.0(3) . . . .
C6 N4 C8 N4 89.7(4) . . . 8_565
C6 C2 C3 C4 -21.8(3) . . . .
C7 N2 C2 N1 -109.7(3) . . . .
C7 N2 C2 C3 115.9(3) . . . .
C7 N2 C2 C6 1.0(3) . . . .
C7 N2 C17 N10 92.9(3) . . . .
C7 N4 C6 N3 115.2(3) . . . .
C7 N4 C6 C2 4.4(3) . . . .
C7 N4 C6 C5 -111.0(3) . . . .
C7 N4 C8 N4 -100.5(4) . . . 8_565
C8 N4 C6 N3 -74.1(4) . . . .
C8 N4 C6 C2 175.2(3) . . . .
C8 N4 C6 C5 59.7(4) . . . .
C8 N4 C7 O4 3.7(5) . . . .
C8 N4 C7 N2 -175.1(3) . . . .
C9 N3 C1 O1 0.7(5) . . . .
C9 N3 C1 N1 178.9(3) . . . .
C9 N3 C6 N4 72.5(4) . . . .
C9 N3 C6 C2 -176.5(3) . . . .
C9 N3 C6 C5 -62.4(4) . . . .
C17 N2 C2 N1 75.0(4) . . . .
C17 N2 C2 C3 -59.4(4) . . . .
C17 N2 C2 C6 -174.3(3) . . . .
C17 N2 C7 O4 -1.6(5) . . . .
C17 N2 C7 N4 177.2(3) . . . .
C17 N10 C20 N9 -68.9(4) . . . .
C17 N10 C20 C21 66.1(4) . . . .
C17 N10 C20 C24 -179.8(3) . . . .
C17 N10 C25 O5 -2.2(5) . . . .
C17 N10 C25 N12 178.6(3) . . . .
C18 N1 C1 O1 -0.5(5) . . . .
C18 N1 C1 N3 -178.7(3) . . . .
C18 N1 C2 N2 -69.6(4) . . . .
C18 N1 C2 C3 65.9(4) . . . .
C18 N1 C2 C6 179.9(3) . . . .
C18 N9 C19 O2 -2.1(5) . . . .
C18 N9 C19 N11 176.6(3) . . . .
C18 N9 C20 N10 74.1(4) . . . .
C18 N9 C20 C21 -60.0(4) . . . .
C18 N9 C20 C24 -175.2(3) . . . .
C19 N9 C18 N1 97.7(3) . . . .
C19 N9 C20 N10 -114.4(3) . . . .
C19 N9 C20 C21 111.5(3) . . . .
C19 N9 C20 C24 -3.7(3) . . . .
C19 N11 C24 N12 112.3(3) . . . .
C19 N11 C24 C20 1.3(3) . . . .
C19 N11 C24 C23 -113.6(3) . . . .
C19 N11 C27 N13 -95.4(3) . . . .
C20 N9 C18 N1 -91.6(4) . . . .
C20 N9 C19 O2 -174.0(3) . . . .
C20 N9 C19 N11 4.7(3) . . . .
C20 N10 C17 N2 85.8(4) . . . .
C20 N10 C25 O5 179.2(3) . . . .
C20 N10 C25 N12 0.0(3) . . . .
C20 C21 C46 C23 37.2(4) . . . .
C21 C20 C24 N11 -120.3(3) . . . .
C21 C20 C24 N12 121.4(3) . . . .
C21 C20 C24 C23 1.6(3) . . . .
C24 N11 C19 O2 175.0(3) . . . .
C24 N11 C19 N9 -3.7(3) . . . .
C24 N11 C27 N13 93.9(3) . . . .
C24 N12 C25 O5 -177.8(3) . . . .
C24 N12 C25 N10 1.4(3) . . . .
C24 N12 C26 N14 -84.8(4) . . . .
C24 C20 C21 C46 -23.5(4) . . . .
C24 C23 C46 C21 -36.2(4) . . . .
C25 N10 C17 N2 -92.6(3) . . . .
C25 N10 C20 N9 109.7(3) . . . .
C25 N10 C20 C21 -115.4(3) . . . .
C25 N10 C20 C24 -1.3(3) . . . .
C25 N12 C24 N11 -113.0(3) . . . .
C25 N12 C24 C20 -2.1(3) . . . .
C25 N12 C24 C23 112.0(3) . . . .
C25 N12 C26 N14 96.2(3) . . . .
C26 N12 C24 N11 67.9(4) . . . .
C26 N12 C24 C20 178.8(3) . . . .
C26 N12 C24 C23 -67.0(4) . . . .
C26 N12 C25 O5 1.3(5) . . . .
C26 N12 C25 N10 -179.5(3) . . . .
C26 N14 C29 N13 -77.6(4) . . . .
C26 N14 C29 C29 171.8(2) . . . 8_565
C26 N14 C29 C30 56.3(4) . . . .
C26 N14 C34 O6 5.4(6) . . . .
C26 N14 C34 N14 -173.2(2) . . . 8_565
C27 N11 C19 O2 3.2(5) . . . .
C27 N11 C19 N9 -175.5(3) . . . .
C27 N11 C24 N12 -76.3(4) . . . .
C27 N11 C24 C20 172.8(3) . . . .
C27 N11 C24 C23 57.8(4) . . . .
C27 N13 C28 O3 3.0(6) . . . .
C27 N13 C28 N13 -178.3(2) . . . 8_565
C27 N13 C29 N14 69.1(4) . . . .
C27 N13 C29 C29 179.8(2) . . . 8_565
C27 N13 C29 C30 -66.0(4) . . . .
C28 N13 C27 N11 97.5(4) . . . .
C28 N13 C29 N14 -112.8(3) . . . .
C28 N13 C29 C29 -2.2(3) . . . 8_565
C28 N13 C29 C30 112.1(3) . . . .
C29 N13 C27 N11 -84.6(4) . . . .
C29 N13 C28 O3 -175.1(4) . . . .
C29 N13 C28 N13 3.6(5) . . . 8_565
C29 N14 C26 N12 94.4(3) . . . .
C29 N14 C34 O6 175.7(4) . . . .
C29 N14 C34 N14 -2.9(5) . . . 8_565
C29 C29 C30 C31 23.9(3) 8_565 . . .
C29 C30 C31 C30 -39.6(4) . . . 8_565
C34 N14 C26 N12 -96.5(4) . . . .
C34 N14 C29 N13 112.4(3) . . . .
C34 N14 C29 C29 1.7(3) . . . 8_565
C34 N14 C29 C30 -113.8(3) . . . .
C46 C23 C24 N11 133.9(3) . . . .
C46 C23 C24 N12 -92.2(3) . . . .
C46 C23 C24 C20 20.4(4) . . . .
Co1 O1 C1 N1 156.4(3) . . . .
Co1 O1 C1 N3 -25.6(6) . . . .
