#------------------------------------------------------------------------------
#$Date: 2019-11-24 05:59:22 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236885 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/98/4349837.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_4349837
loop_
_publ_author_name
'Shi, Cheng'
'Chen, Mengwei'
'Han, Xu'
'Bi, Yanfeng'
'Huang, Liangliang'
'Zhou, Kun'
'Zheng, Zhiping'
_publ_section_title
;
 Thiacalix[4]arene-supported tetradecanuclear cobalt nanocage cluster as
 precursor to synthesize CoO/Co9S8@CN composite for supercapacitor
 application
;
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1329
_journal_paper_doi               10.1039/C8QI00178B
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C180 H287 Cl3 Co14 N62 O43 S12'
_chemical_formula_weight         5323.79
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-02-21 deposited with the CCDC.
2018-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   26.6695(5)
_cell_length_b                   26.6695(5)
_cell_length_c                   21.9235(5)
_cell_measurement_reflns_used    9357
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0468
_cell_measurement_theta_min      2.4052
_cell_volume                     13504.2(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            95276
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.053
_diffrn_reflns_theta_max         25.053
_diffrn_reflns_theta_min         2.333
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       block
_exptl_crystal_F_000             5532
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.473
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8190
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0745
_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)+(0.1332P)²+73.2808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2122
_refine_ls_wR_factor_ref         0.2467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6365
_reflns_number_total             8190
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8qi00178b2.cif
_cod_data_source_block           Co14
_cod_original_cell_volume        13504.2(6)
_cod_database_code               4349837
_shelx_shelxl_version_number     2014/7
_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   0.721
_shelx_estimated_absorpt_t_max   0.748
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
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 0.84562(3) 0.51188(3) 0.67304(3) 0.0260(2) Uani 1 1 d . . . . .
Co2 Co 0.73616(3) 0.53460(3) 0.82665(3) 0.0258(2) Uani 1 1 d . . . . .
Co3 Co 0.6667 0.3333 0.48697(6) 0.0308(3) Uani 1 3 d S T P . .
S1 S 0.93582(6) 0.58682(6) 0.87547(6) 0.0282(3) Uani 1 1 d . . . . .
S2 S 0.75307(6) 0.62562(6) 0.87540(6) 0.0288(3) Uani 1 1 d . . . . .
Cl1 Cl 0.75427(8) 0.46685(7) 0.7500 0.0290(4) Uani 1 2 d S T P . .
O1 O 0.8902(2) 0.5440(2) 0.7500 0.0270(11) Uani 1 2 d S T P . .
O2 O 0.82368(15) 0.57426(15) 0.83458(17) 0.0271(8) Uani 1 1 d . . . . .
O3 O 0.7382(2) 0.5758(2) 0.7500 0.0268(11) Uani 1 2 d S T P . .
O4 O 0.7402(2) 0.3609(2) 0.4324(2) 0.0570(13) Uani 1 1 d . . . . .
H44A H 0.7729 0.3941 0.4412 0.068 Uiso 1 1 d R U . . .
H44B H 0.7392 0.3395 0.4001 0.068 Uiso 1 1 d R U . . .
N1 N 0.85585(19) 0.44071(19) 0.6711(2) 0.0281(10) Uani 1 1 d . . . . .
N2 N 0.9057(2) 0.4416(2) 0.6612(4) 0.0604(19) Uani 1 1 d . . . . .
N3 N 0.83878(19) 0.35200(19) 0.6713(2) 0.0287(10) Uani 1 1 d . . . . .
N4 N 0.8954(2) 0.3878(2) 0.6610(4) 0.063(2) Uani 1 1 d . . . . .
N5 N 0.7844(2) 0.47278(19) 0.6004(2) 0.0319(10) Uani 1 1 d . . . . .
N6 N 0.7381(2) 0.4804(2) 0.6019(2) 0.0333(11) Uani 1 1 d . . . . .
N7 N 0.6981(2) 0.4430(2) 0.5660(2) 0.0358(11) Uani 1 1 d . . . . .
N8 N 0.7170(2) 0.4095(2) 0.5401(2) 0.0323(11) Uani 1 1 d . . . . .
C1 C 0.9407(3) 0.5930(3) 0.7500 0.0275(16) Uani 1 2 d S T P . .
C2 C 0.9692(2) 0.6200(2) 0.8044(3) 0.0263(11) Uani 1 1 d . . . . .
C3 C 1.0227(2) 0.6705(2) 0.8044(3) 0.0305(12) Uani 1 1 d . . . . .
H3A H 1.0407 0.6871 0.8422 0.037 Uiso 1 1 calc R U . . .
C4 C 1.0505(3) 0.6975(3) 0.7500 0.0326(18) Uani 1 2 d S T P . .
C5 C 0.8496(2) 0.6147(2) 0.8764(2) 0.0275(11) Uani 1 1 d . . . . .
C6 C 0.9042(2) 0.6284(2) 0.9007(3) 0.0296(12) Uani 1 1 d . . . . .
C7 C 0.9309(3) 0.6704(3) 0.9450(3) 0.0396(14) Uani 1 1 d . . . . .
H7A H 0.9681 0.6793 0.9593 0.048 Uiso 1 1 calc R U . . .
C8 C 0.9049(3) 0.7002(3) 0.9695(3) 0.0466(17) Uani 1 1 d . . . . .
C9 C 0.8505(3) 0.6859(3) 0.9463(3) 0.0411(15) Uani 1 1 d . . . . .
H9A H 0.8316 0.7053 0.9618 0.049 Uiso 1 1 calc R U . . .
C10 C 0.8235(2) 0.6447(2) 0.9017(3) 0.0303(12) Uani 1 1 d . . . . .
C11 C 0.7573(3) 0.6327(3) 0.7500 0.0323(18) Uani 1 2 d S T P . .
C12 C 0.7678(2) 0.6636(2) 0.8044(3) 0.0276(11) Uani 1 1 d . . . . .
C13 C 0.7888(2) 0.7227(2) 0.8041(3) 0.0330(13) Uani 1 1 d . . . . .
H13A H 0.7952 0.7424 0.8420 0.040 Uiso 1 1 calc R U . . .
C14 C 0.8009(3) 0.7543(3) 0.7500 0.037(2) Uani 1 2 d S T P . .
C15 C 1.1105(4) 0.7513(4) 0.7500 0.046(2) Uani 1 2 d S T P . .
C17 C 0.8220(4) 0.8200(3) 0.7500 0.041(2) Uani 1 2 d S T P . .
C18 C 1.1545(7) 0.7320(8) 0.7500 0.112(5) Uani 1 2 d S TU P . .
H18A H 1.1487 0.7078 0.7859 0.167 Uiso 0.5 1 calc R U P . .
H18B H 1.1501 0.7096 0.7129 0.167 Uiso 0.5 1 calc R U P . .
H18C H 1.1935 0.7660 0.7511 0.167 Uiso 1 2 calc R U P . .
C19 C 1.1195(4) 0.7889(4) 0.8058(5) 0.094(4) Uani 1 1 d . U . . .
H19A H 1.0907 0.8015 0.8058 0.141 Uiso 1 1 calc R U . . .
H19B H 1.1151 0.7665 0.8429 0.141 Uiso 1 1 calc R U . . .
H19C H 1.1585 0.8228 0.8047 0.141 Uiso 1 1 calc R U . . .
C23 C 0.8584(4) 0.8494(3) 0.8073(4) 0.064(2) Uani 1 1 d . . . . .
H23A H 0.8929 0.8454 0.8074 0.097 Uiso 1 1 calc R U . . .
H23B H 0.8701 0.8906 0.8070 0.097 Uiso 1 1 calc R U . . .
H23C H 0.8352 0.8311 0.8438 0.097 Uiso 1 1 calc R U . . .
C24 C 0.7687(5) 0.8264(5) 0.7500 0.076(4) Uani 1 2 d S TU P . .
H24A H 0.7454 0.8077 0.7864 0.114 Uiso 0.5 1 calc R U P . .
H24B H 0.7804 0.8676 0.7502 0.114 Uiso 1 2 calc R U P . .
H24C H 0.7456 0.8080 0.7134 0.114 Uiso 0.5 1 calc R U P . .
C25 C 0.8167(2) 0.3862(2) 0.6772(2) 0.0254(11) Uani 1 1 d . . . . .
H25A H 0.7769 0.3728 0.6849 0.030 Uiso 1 1 calc R U . . .
C26 C 0.7702(2) 0.4293(2) 0.5624(3) 0.0300(12) Uani 1 1 d . . . . .
H26A H 0.7947 0.4141 0.5523 0.036 Uiso 1 1 calc R U . . .
N9 N 0.8200(6) 1.0394(6) 0.7500 0.096(2) Uiso 1 2 d DS . P . .
O5 O 0.8554(5) 0.9826(5) 0.7500 0.096(2) Uiso 1 2 d S . P . .
C27 C 0.7978(8) 1.0792(8) 0.7500 0.096(2) Uiso 1 2 d S . P . .
C28 C 0.8214(11) 1.0310(11) 0.6720(7) 0.096(2) Uiso 0.5 1 d D . P . .
C29 C 0.8368(10) 1.0118(10) 0.7795(11) 0.096(2) Uiso 0.5 1 d . . P . .
O6 O 0.9218(7) 0.2790(7) 0.4581(7) 0.113(2) Uiso 0.561(7) 1 d D . P A 1
N10 N 0.9103(9) 0.3505(9) 0.4940(9) 0.113(2) Uiso 0.561(7) 1 d . . P A 1
C30 C 0.9710(11) 0.3814(11) 0.5236(12) 0.113(2) Uiso 0.561(7) 1 d . . P A 1
C31 C 0.8743(11) 0.3804(11) 0.4977(12) 0.113(2) Uiso 0.561(7) 1 d . . P A 1
C32 C 0.8947(6) 0.2976(6) 0.4670(7) 0.113(2) Uiso 1 1 d D . . A 1
O6' O 0.7217(8) 0.2635(9) 0.3626(9) 0.113(2) Uiso 0.439(7) 1 d D . P A 2
N10' N 0.8216(11) 0.2656(11) 0.4460(11) 0.113(2) Uiso 0.439(7) 1 d D . P A 2
C30' C 0.7682(14) 0.2041(14) 0.4551(15) 0.113(2) Uiso 0.439(7) 1 d . . P A 2
C31' C 0.7830(11) 0.2831(13) 0.4002(13) 0.113(2) Uiso 0.439(7) 1 d D . P A 2
C16 C 0.9305(7) 0.7357(7) 1.0277(8) 0.059(2) Uani 0.601(9) 1 d . . P B 1
C20 C 0.9911(6) 0.7811(7) 1.0136(7) 0.059(2) Uani 0.601(9) 1 d . . P B 1
H20A H 1.0089 0.8048 1.0500 0.089 Uiso 0.601(9) 1 calc R U P B 1
H20B H 1.0133 0.7628 1.0009 0.089 Uiso 0.601(9) 1 calc R U P B 1
H20C H 0.9909 0.8058 0.9806 0.089 Uiso 0.601(9) 1 calc R U P B 1
C21 C 0.8953(6) 0.7634(7) 1.0512(7) 0.059(2) Uani 0.601(9) 1 d . . P B 1
H21A H 0.8556 0.7329 1.0603 0.089 Uiso 0.601(9) 1 calc R U P B 1
H21B H 0.9133 0.7857 1.0883 0.089 Uiso 0.601(9) 1 calc R U P B 1
H21C H 0.8946 0.7893 1.0198 0.089 Uiso 0.601(9) 1 calc R U P B 1
C22 C 0.9342(5) 0.6987(6) 1.0827(6) 0.059(2) Uani 0.601(9) 1 d . . P B 1
H22A H 0.8951 0.6681 1.0937 0.089 Uiso 0.601(9) 1 calc R U P B 1
H22B H 0.9574 0.6813 1.0703 0.089 Uiso 0.601(9) 1 calc R U P B 1
H22C H 0.9523 0.7240 1.1180 0.089 Uiso 0.601(9) 1 calc R U P B 1
C16' C 0.9357(11) 0.7537(11) 1.0112(12) 0.059(2) Uani 0.399(9) 1 d . . P B 2
C20' C 0.9962(9) 0.7638(11) 1.0314(11) 0.059(2) Uani 0.399(9) 1 d . . P B 2
H20D H 1.0150 0.7980 1.0578 0.089 Uiso 0.399(9) 1 calc R U P B 2
H20E H 0.9912 0.7298 1.0537 0.089 Uiso 0.399(9) 1 calc R U P B 2
H20F H 1.0202 0.7700 0.9953 0.089 Uiso 0.399(9) 1 calc R U P B 2
C21' C 0.8936(9) 0.7361(10) 1.0683(10) 0.059(2) Uani 0.399(9) 1 d . . P B 2
H21D H 0.9095 0.7677 1.0981 0.089 Uiso 0.399(9) 1 calc R U P B 2
H21E H 0.8554 0.7285 1.0549 0.089 Uiso 0.399(9) 1 calc R U P B 2
H21F H 0.8900 0.7011 1.0871 0.089 Uiso 0.399(9) 1 calc R U P B 2
C22' C 0.9441(8) 0.8117(9) 0.9859(10) 0.059(2) Uani 0.399(9) 1 d . . P B 2
H22D H 0.9641 0.8422 1.0164 0.089 Uiso 0.399(9) 1 calc R U P B 2
H22E H 0.9674 0.8219 0.9486 0.089 Uiso 0.399(9) 1 calc R U P B 2
H22F H 0.9062 0.8075 0.9768 0.089 Uiso 0.399(9) 1 calc R U P B 2
O7 O 0.6667 0.3333 0.6787(9) 0.148(7) Uiso 1 3 d S . P . .
O8 O 0.5957(18) 0.6612(17) 0.7500 0.204(12) Uiso 0.60(3) 2 d S . P . .
O8' O 0.630(3) 0.640(3) 0.7500 0.204(12) Uiso 0.40(3) 2 d S . P . .
O9 O 1.1034(14) 0.5638(13) 0.7500 0.253(11) Uiso 1 2 d DS . P . .
C33 C 1.147(2) 0.592(2) 0.804(2) 0.253(11) Uiso 0.5 1 d D . P . .
O10 O 1.0284(15) 0.5222(15) 0.7500 0.292(13) Uiso 1 2 d DS . P . .
C34 C 1.043(3) 0.535(3) 0.6793(13) 0.292(13) Uiso 0.5 1 d D . P . .
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'
S S 0.1246 0.1234 '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'
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
O1 Co1 O2 94.09(18) . 10_557
O1 Co1 N1 95.13(19) . .
O2 Co1 N1 170.12(17) 10_557 .
O1 Co1 N5 169.74(18) . .
O2 Co1 N5 82.86(16) 10_557 .
N1 Co1 N5 87.45(18) . .
O1 Co1 S1 83.50(13) . 10_557
O2 Co1 S1 82.22(11) 10_557 10_557
N1 Co1 S1 102.33(14) . 10_557
N5 Co1 S1 105.70(13) . 10_557
O1 Co1 Cl1 82.73(13) . .
O2 Co1 Cl1 81.38(11) 10_557 .
N1 Co1 Cl1 96.29(14) . .
N5 Co1 Cl1 87.11(13) . .
S1 Co1 Cl1 157.71(5) 10_557 .
O3 Co2 O2 94.43(18) . .
O3 Co2 N3 93.91(19) . 11_657
O2 Co2 N3 171.50(17) . 11_657
O3 Co2 N6 169.06(19) . 10_557
O2 Co2 N6 83.13(16) . 10_557
N3 Co2 N6 88.37(18) 11_657 10_557
O3 Co2 S2 83.21(12) . .
O2 Co2 S2 81.61(11) . .
N3 Co2 S2 101.04(13) 11_657 .
N6 Co2 S2 106.88(14) 10_557 .
O3 Co2 Cl1 83.05(12) . .
O2 Co2 Cl1 81.80(11) . .
N3 Co2 Cl1 97.58(14) 11_657 .
N6 Co2 Cl1 86.04(14) 10_557 .
S2 Co2 Cl1 157.52(6) . .
O4 Co3 O4 90.5(2) . 3_665
O4 Co3 O4 90.5(2) . 2_655
O4 Co3 O4 90.5(2) 3_665 2_655
O4 Co3 N8 89.5(2) . 3_665
O4 Co3 N8 86.85(19) 3_665 3_665
O4 Co3 N8 177.4(2) 2_655 3_665
O4 Co3 N8 86.85(19) . .
O4 Co3 N8 177.4(2) 3_665 .
O4 Co3 N8 89.5(2) 2_655 .
N8 Co3 N8 93.08(17) 3_665 .
O4 Co3 N8 177.4(2) . 2_655
O4 Co3 N8 89.5(2) 3_665 2_655
O4 Co3 N8 86.85(19) 2_655 2_655
N8 Co3 N8 93.08(18) 3_665 2_655
N8 Co3 N8 93.09(17) . 2_655
C6 S1 C2 103.6(3) . .
C6 S1 Co1 93.67(18) . 10_557
C2 S1 Co1 93.87(18) . 10_557
C10 S2 C12 102.6(3) . .
C10 S2 Co2 93.94(18) . .
C12 S2 Co2 93.46(18) . .
Co2 Cl1 Co2 77.59(6) 10_557 .
Co2 Cl1 Co1 74.66(3) 10_557 .
Co2 Cl1 Co1 121.19(7) . .
Co2 Cl1 Co1 121.19(7) 10_557 10_557
Co2 Cl1 Co1 74.66(3) . 10_557
Co1 Cl1 Co1 77.30(6) . 10_557
C1 O1 Co1 121.09(14) . .
C1 O1 Co1 121.09(14) . 10_557
Co1 O1 Co1 115.6(2) . 10_557
C5 O2 Co1 118.7(3) . 10_557
C5 O2 Co2 118.8(3) . .
Co1 O2 Co2 107.07(16) 10_557 .
C11 O3 Co2 121.03(14) . 10_557
C11 O3 Co2 121.03(14) . .
Co2 O3 Co2 114.9(2) 10_557 .
Co3 O4 H44A 120.0 . .
Co3 O4 H44B 120.0 . .
H44A O4 H44B 120.0 . .
C25 N1 N2 105.7(5) . .
C25 N1 Co1 128.8(4) . .
N2 N1 Co1 125.4(4) . .
N4 N2 N1 108.5(5) . .
C25 N3 N4 104.9(4) . .
C25 N3 Co2 129.5(4) . 12_667
N4 N3 Co2 125.5(4) . 12_667
N2 N4 N3 108.8(5) . .
C26 N5 N6 105.5(5) . .
C26 N5 Co1 135.2(4) . .
N6 N5 Co1 116.1(3) . .
N7 N6 N5 109.3(4) . .
N7 N6 Co2 132.1(4) . 10_557
N5 N6 Co2 116.8(4) . 10_557
N6 N7 N8 109.1(5) . .
C26 N8 N7 105.0(5) . .
C26 N8 Co3 127.9(4) . .
N7 N8 Co3 126.4(4) . .
O1 C1 C2 121.8(3) . 10_557
O1 C1 C2 121.8(3) . .
C2 C1 C2 116.3(7) 10_557 .
C3 C2 C1 121.9(5) . .
C3 C2 S1 119.6(4) . .
C1 C2 S1 118.5(4) . .
C2 C3 C4 121.4(6) . .
C2 C3 H3A 119.3 . .
C4 C3 H3A 119.3 . .
C3 C4 C3 117.0(7) . 10_557
C3 C4 C15 121.4(4) . .
C3 C4 C15 121.4(4) 10_557 .
O2 C5 C10 122.1(5) . .
O2 C5 C6 121.6(5) . .
C10 C5 C6 116.2(5) . .
C7 C6 C5 121.4(5) . .
C7 C6 S1 120.6(4) . .
C5 C6 S1 117.9(4) . .
C6 C7 C8 122.0(5) . .
C6 C7 H7A 119.0 . .
C8 C7 H7A 119.0 . .
C7 C8 C9 116.5(6) . .
C7 C8 C16 118.5(8) . .
C9 C8 C16 123.7(8) . .
C7 C8 C16' 124.6(11) . .
C9 C8 C16' 118.0(10) . .
C10 C9 C8 122.4(6) . .
C10 C9 H9A 118.8 . .
C8 C9 H9A 118.8 . .
C9 C10 C5 121.5(5) . .
C9 C10 S2 121.0(4) . .
C5 C10 S2 117.5(4) . .
O3 C11 C12 121.4(3) . .
O3 C11 C12 121.4(3) . 10_557
C12 C11 C12 117.3(7) . 10_557
C13 C12 C11 121.1(6) . .
C13 C12 S2 119.8(5) . .
C11 C12 S2 119.0(4) . .
C12 C13 C14 122.0(6) . .
C12 C13 H13A 119.0 . .
C14 C13 H13A 119.0 . .
C13 C14 C13 116.4(7) 10_557 .
C13 C14 C17 121.7(4) 10_557 .
C13 C14 C17 121.7(4) . .
C18 C15 C19 109.5(7) . 10_557
C18 C15 C19 109.5(7) . .
C19 C15 C19 106.9(10) 10_557 .
C18 C15 C4 108.2(9) . .
C19 C15 C4 111.4(5) 10_557 .
C19 C15 C4 111.4(5) . .
C24 C17 C23 109.3(5) . 10_557
C24 C17 C23 109.3(5) . .
C23 C17 C23 109.2(9) 10_557 .
C24 C17 C14 107.3(8) . .
C23 C17 C14 110.9(5) 10_557 .
C23 C17 C14 110.9(5) . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C15 C19 H19A 109.5 . .
C15 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C15 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C23 H23A 109.5 . .
C17 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C17 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C17 C24 H24A 109.5 . .
C17 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C17 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N1 C25 N3 112.0(5) . .
N1 C25 H25A 124.0 . .
N3 C25 H25A 124.0 . .
N5 C26 N8 111.0(5) . .
N5 C26 H26A 124.5 . .
N8 C26 H26A 124.5 . .
C29 N9 C29 64(2) 10_557 .
C29 N9 C27 148.0(12) 10_557 .
C29 N9 C27 148.0(12) . .
C29 N9 C28 50.1(13) 10_557 .
C29 N9 C28 114.0(18) . .
C27 N9 C28 98.0(10) . .
C29 N9 C28 114.1(18) 10_557 10_557
C29 N9 C28 50.1(13) . 10_557
C27 N9 C28 98.0(10) . 10_557
C28 N9 C28 164(2) . 10_557
C29 O5 C29 60(2) . 10_557
C29 C28 N9 44.7(11) 10_557 .
N9 C29 O5 118(2) . .
N9 C29 C29 58.0(12) . 10_557
O5 C29 C29 59.8(11) . 10_557
N9 C29 C28 85.1(17) . 10_557
O5 C29 C28 157(2) . 10_557
C29 C29 C28 143.1(14) 10_557 10_557
C32 N10 C31 127.4(18) . .
C32 N10 C30 115.1(18) . .
C31 N10 C30 117.5(19) . .
O6 C32 N10 127.9(18) . .
C30' N10' C31' 90(2) . .
N10' C31' O6' 149(2) . .
C20 C16 C8 107.3(13) . .
C20 C16 C21 110.6(14) . .
C8 C16 C21 112.5(12) . .
C20 C16 C22 106.6(13) . .
C8 C16 C22 113.2(11) . .
C21 C16 C22 106.6(14) . .
C16 C20 H20A 109.5 . .
C16 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C16 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C16 C21 H21A 109.5 . .
C16 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C16 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C16 C22 H22A 109.5 . .
C16 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C16 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C8 C16' C22' 117.1(18) . .
C8 C16' C20' 110.8(18) . .
C22' C16' C20' 108(2) . .
C8 C16' C21' 102.9(18) . .
C22' C16' C21' 107.9(19) . .
C20' C16' C21' 110(2) . .
C16' C20' H20D 109.5 . .
C16' C20' H20E 109.5 . .
H20D C20' H20E 109.5 . .
C16' C20' H20F 109.5 . .
H20D C20' H20F 109.5 . .
H20E C20' H20F 109.5 . .
C16' C21' H21D 109.5 . .
C16' C21' H21E 109.5 . .
H21D C21' H21E 109.5 . .
C16' C21' H21F 109.5 . .
H21D C21' H21F 109.5 . .
H21E C21' H21F 109.5 . .
C16' C22' H22D 109.5 . .
C16' C22' H22E 109.5 . .
H22D C22' H22E 109.5 . .
C16' C22' H22F 109.5 . .
H22D C22' H22F 109.5 . .
H22E C22' H22F 109.5 . .
C33 O9 C33 99(5) 10_557 .
C33 O9 O10 130(3) 10_557 .
C33 O9 O10 130(3) . .
C34 O10 C34 153(6) . 10_557
C34 O10 O9 78(3) . .
C34 O10 O9 78(3) 10_557 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.994(3) .
Co1 O2 2.028(4) 10_557
Co1 N1 2.048(5) .
Co1 N5 2.142(5) .
Co1 S1 2.4706(15) 10_557
Co1 Cl1 2.7017(16) .
Co2 O3 1.994(3) .
Co2 O2 2.032(4) .
Co2 N3 2.039(4) 11_657
Co2 N6 2.148(5) 10_557
Co2 S2 2.4785(15) .
Co2 Cl1 2.6824(16) .
Co3 O4 2.092(5) .
Co3 O4 2.092(5) 3_665
Co3 O4 2.092(5) 2_655
Co3 N8 2.135(5) 3_665
Co3 N8 2.135(5) .
Co3 N8 2.135(5) 2_655
S1 C6 1.784(5) .
S1 C2 1.794(6) .
S1 Co1 2.4705(15) 10_557
S2 C10 1.779(5) .
S2 C12 1.791(6) .
Cl1 Co2 2.6824(16) 10_557
Cl1 Co1 2.7018(16) 10_557
O1 C1 1.328(9) .
O1 Co1 1.994(3) 10_557
O2 C5 1.318(6) .
O2 Co1 2.028(4) 10_557
O3 C11 1.336(9) .
O3 Co2 1.994(3) 10_557
O4 H44A 0.8999 .
O4 H44B 0.9001 .
N1 C25 1.305(7) .
N1 N2 1.336(7) .
N2 N4 1.318(8) .
N3 C25 1.317(7) .
N3 N4 1.342(7) .
N3 Co2 2.039(4) 12_667
N5 C26 1.320(7) .
N5 N6 1.349(7) .
N6 N7 1.299(7) .
N6 Co2 2.148(5) 10_557
N7 N8 1.352(7) .
N8 C26 1.336(7) .
C1 C2 1.403(7) 10_557
C1 C2 1.404(7) .
C2 C3 1.388(7) .
C3 C4 1.399(7) .
C3 H3A 0.9500 .
C4 C3 1.399(7) 10_557
C4 C15 1.525(11) .
C5 C10 1.411(8) .
C5 C6 1.414(8) .
C6 C7 1.383(8) .
C7 C8 1.398(9) .
C7 H7A 0.9500 .
C8 C9 1.398(9) .
C8 C16 1.531(17) .
C8 C16' 1.54(2) .
C9 C10 1.375(8) .
C9 H9A 0.9500 .
C11 C12 1.397(7) .
C11 C12 1.397(7) 10_557
C12 C13 1.384(8) .
C13 C14 1.397(7) .
C13 H13A 0.9500 .
C14 C13 1.397(7) 10_557
C14 C17 1.550(11) .
C15 C18 1.497(18) .
C15 C19 1.523(11) 10_557
C15 C19 1.523(11) .
C17 C24 1.515(14) .
C17 C23 1.540(10) 10_557
C17 C23 1.540(10) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
N9 C29 1.22(2) 10_557
N9 C29 1.22(2) .
N9 C27 1.45(2) .
N9 C28 1.729(16) .
N9 C28 1.729(16) 10_557
O5 C29 1.29(2) .
O5 C29 1.29(2) 10_557
C28 C29 1.33(3) 10_557
C29 C29 1.29(5) 10_557
C29 C28 1.33(3) 10_557
O6 C32 1.081(14) .
N10 C32 1.39(2) .
N10 C31 1.53(3) .
N10 C30 1.54(3) .
O6' C31' 1.665(17) .
N10' C30' 1.56(4) .
N10' C31' 1.663(18) .
C16 C20 1.49(2) .
C16 C21 1.55(2) .
C16 C22 1.59(2) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C16' C22' 1.55(3) .
C16' C20' 1.56(3) .
C16' C21' 1.59(4) .
C20' H20D 0.9800 .
C20' H20E 0.9800 .
C20' H20F 0.9800 .
C21' H21D 0.9800 .
C21' H21E 0.9800 .
C21' H21F 0.9800 .
C22' H22D 0.9800 .
C22' H22E 0.9800 .
C22' H22F 0.9800 .
O8 O8' 1.29(6) .
O9 C33 1.56(2) 10_557
O9 C33 1.56(2) .
O9 O10 1.73(4) .
O10 C34 1.59(2) .
O10 C34 1.59(2) 10_557
