#------------------------------------------------------------------------------
#$Date: 2021-10-06 18:33:10 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269708 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/81/7708116.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_7708116
loop_
_publ_author_name
'Matos, Catiúcia R M O'
'Sanii, Rana'
'Wang, Shi-Qiang'
'Ronconi, Célia M'
'Zaworotko, Michael J.'
_publ_section_title
;
 Reversible single-crystal to single-crystal phase transformation between
 a new Werner clathrate and its apohost.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12923
_journal_page_last               12930
_journal_paper_doi               10.1039/d1dt01839f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C70 H40 Co N10 O8 S2, 2(C8 H10)'
_chemical_formula_sum            'C86 H60 Co N10 O8 S2'
_chemical_formula_weight         1484.49
_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
_audit_creation_date             2019-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-05 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                110.5340(10)
_cell_angle_beta                 97.7010(10)
_cell_angle_gamma                93.6120(10)
_cell_formula_units_Z            1
_cell_length_a                   8.9800(2)
_cell_length_b                   13.9351(3)
_cell_length_c                   15.8237(3)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.63
_cell_volume                     1824.64(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299.99
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0283
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31414
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.487
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0518 before and 0.0420 after correction. The Ratio of minimum to maximum transmission is 0.9581. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       needles
_exptl_crystal_F_000             769
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0419
_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)+(0.0437P)²+0.8955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5431
_reflns_number_total             6441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01839f2.cif
_cod_data_source_block           SAMM-5-Co-NCSOX
_cod_depositor_comments
'Adding full bibliography for 7708105--7708117.cif.'
_cod_database_code               7708116
_shelx_shelxl_version_number     2018/3
_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   0.965
_shelx_estimated_absorpt_t_min   0.894
_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:
 C00E(H00E), C00F(H00F), C00I(H00I), C00S(H00S), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018),
 C019(H019), C01B(H01B), C01D(H01D), C01E(H01E), C01F(H01F), C01H(H01H)
2.b Idealised Me refined as rotating group:
 C01G(H01A,H01C,H01G), C01I(H01I,H01J,H01K)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Co01 Co 1.000000 0.500000 1.000000 0.03493(12) Uani 1 2 d S T P . .
S002 S 0.99129(11) 0.65915(8) 0.77918(7) 0.0976(3) Uani 1 1 d . . . . .
O003 O 1.16473(19) 0.27881(14) 0.67251(11) 0.0647(5) Uani 1 1 d . . . . .
N004 N 1.05032(19) 0.34307(13) 0.92198(11) 0.0418(4) Uani 1 1 d . . . . .
O005 O 0.6413(2) 0.26591(13) 0.66972(11) 0.0634(5) Uani 1 1 d . . . . .
N006 N 0.75716(18) 0.44611(13) 0.94453(11) 0.0394(4) Uani 1 1 d . . . . .
N007 N 0.98187(19) 0.16512(13) 0.68203(11) 0.0402(4) Uani 1 1 d . . . . .
N008 N 1.02133(19) 0.54396(14) 0.89066(11) 0.0446(4) Uani 1 1 d . . . . .
N009 N 0.50298(18) 0.39670(13) 0.72805(11) 0.0391(4) Uani 1 1 d . . . . .
O00A O 0.3750(2) 0.53169(15) 0.79000(11) 0.0720(5) Uani 1 1 d . . . . .
O00B O 0.8100(2) 0.04366(15) 0.69038(12) 0.0742(5) Uani 1 1 d . . . . .
C00C C 0.4034(2) 0.39687(16) 0.55239(14) 0.0406(5) Uani 1 1 d . . . . .
C00D C 0.3579(2) 0.47019(17) 0.62851(15) 0.0440(5) Uani 1 1 d . . . . .
C00E C 1.0081(2) 0.30114(17) 0.83128(14) 0.0419(5) Uani 1 1 d . . . . .
H00E H 0.961880 0.341000 0.801431 0.050 Uiso 1 1 calc R . . . .
C00F C 0.6980(2) 0.44159(16) 0.86096(13) 0.0404(5) Uani 1 1 d . . . . .
H00F H 0.757937 0.469544 0.829772 0.048 Uiso 1 1 calc R . . . .
C00G C 0.5538(2) 0.39802(16) 0.81867(13) 0.0390(5) Uani 1 1 d . . . . .
C00H C 0.8729(2) 0.10587(15) 0.49370(14) 0.0398(5) Uani 1 1 d . . . . .
C00I C 0.6662(2) 0.40798(17) 0.98880(15) 0.0459(5) Uani 1 1 d . . . . .
H00I H 0.703709 0.411344 1.047602 0.055 Uiso 1 1 calc R . . . .
C00J C 1.0295(2) 0.20206(16) 0.77960(14) 0.0409(5) Uani 1 1 d . . . . .
C00K C 0.8136(3) 0.08007(18) 0.39970(15) 0.0494(5) Uani 1 1 d . . . . .
C00L C 0.9932(2) 0.18576(16) 0.53589(14) 0.0420(5) Uani 1 1 d . . . . .
C00M C 0.8097(2) 0.05308(16) 0.54396(15) 0.0439(5) Uani 1 1 d . . . . .
C00N C 0.4972(2) 0.32299(16) 0.56312(14) 0.0424(5) Uani 1 1 d . . . . .
C00O C 1.0117(2) 0.59106(18) 0.84317(14) 0.0443(5) Uani 1 1 d . . . . .
C00P C 0.8631(3) 0.08382(17) 0.64305(15) 0.0468(5) Uani 1 1 d . . . . .
C00Q C 0.4084(2) 0.47121(17) 0.72123(15) 0.0455(5) Uani 1 1 d . . . . .
C00R C 1.0561(2) 0.21499(17) 0.63365(14) 0.0436(5) Uani 1 1 d . . . . .
C00S C 1.1163(2) 0.28337(18) 0.96324(15) 0.0484(5) Uani 1 1 d . . . . .
H00S H 1.146907 0.310867 1.026372 0.058 Uiso 1 1 calc R . . . .
C00T C 0.5545(2) 0.32394(17) 0.65498(14) 0.0430(5) Uani 1 1 d . . . . .
C00U C 0.3516(2) 0.39542(19) 0.46316(15) 0.0495(6) Uani 1 1 d . . . . .
C00V C 1.0959(3) 0.14179(19) 0.82304(16) 0.0543(6) Uani 1 1 d . . . . .
H00V H 1.110479 0.074235 0.790064 0.065 Uiso 1 1 calc R . . . .
C00W C 0.5199(3) 0.3641(2) 0.95086(17) 0.0562(6) Uani 1 1 d . . . . .
H00W H 0.460491 0.338732 0.983925 0.067 Uiso 1 1 calc R . . . .
C00X C 0.2650(3) 0.5405(2) 0.61639(18) 0.0612(6) Uani 1 1 d . . . . .
H00X H 0.235191 0.588814 0.666807 0.073 Uiso 1 1 calc R . . . .
C00Y C 0.4615(2) 0.35792(19) 0.86382(16) 0.0522(6) Uani 1 1 d . . . . .
H00Y H 0.363227 0.327730 0.836610 0.063 Uiso 1 1 calc R . . . .
C00Z C 1.0520(3) 0.2369(2) 0.48621(17) 0.0612(7) Uani 1 1 d . . . . .
H00Z H 1.131992 0.289161 0.514301 0.073 Uiso 1 1 calc R . . . .
C010 C 0.8770(3) 0.1361(2) 0.35171(16) 0.0627(7) Uani 1 1 d . . . . .
H010 H 0.838043 0.120856 0.290358 0.075 Uiso 1 1 calc R . . . .
C011 C 0.6915(3) 0.0008(2) 0.35941(17) 0.0635(7) Uani 1 1 d . . . . .
H011 H 0.649589 -0.016119 0.298251 0.076 Uiso 1 1 calc R . . . .
C012 C 1.1403(3) 0.1840(2) 0.91656(16) 0.0590(6) Uani 1 1 d . . . . .
H012 H 1.186240 0.145250 0.947734 0.071 Uiso 1 1 calc R . . . .
C013 C 0.9936(3) 0.2117(2) 0.39351(18) 0.0710(8) Uani 1 1 d . . . . .
H013 H 1.035140 0.247074 0.360494 0.085 Uiso 1 1 calc R . . . .
C014 C 0.6344(3) -0.0510(2) 0.40853(19) 0.0704(8) Uani 1 1 d . . . . .
H014 H 0.555493 -0.103984 0.380330 0.084 Uiso 1 1 calc R . . . .
C015 C 0.3941(3) 0.3191(2) 0.38792(17) 0.0637(7) Uani 1 1 d . . . . .
H015 H 0.361072 0.317554 0.329144 0.076 Uiso 1 1 calc R . . . .
C016 C 0.6933(3) -0.02517(19) 0.50161(18) 0.0608(7) Uani 1 1 d . . . . .
H016 H 0.653380 -0.061194 0.534635 0.073 Uiso 1 1 calc R . . . .
C017 C 0.5357(3) 0.2498(2) 0.48772(16) 0.0578(6) Uani 1 1 d . . . . .
H017 H 0.597600 0.201320 0.495157 0.069 Uiso 1 1 calc R . . . .
C018 C 0.2569(3) 0.4696(2) 0.45442(19) 0.0633(7) Uani 1 1 d . . . . .
H018 H 0.222447 0.470217 0.396539 0.076 Uiso 1 1 calc R . . . .
C019 C 0.2151(3) 0.5398(2) 0.5285(2) 0.0694(7) Uani 1 1 d . . . . .
H019 H 0.152709 0.587969 0.520983 0.083 Uiso 1 1 calc R . . . .
C01A C 0.6768(4) 0.9168(3) 0.87001(19) 0.0803(9) Uani 1 1 d . . . . .
C01B C 0.4823(3) 0.2476(2) 0.39945(17) 0.0690(7) Uani 1 1 d . . . . .
H01B H 0.507431 0.197026 0.348698 0.083 Uiso 1 1 calc R . . . .
C01C C 0.5788(6) 0.9897(3) 0.8785(2) 0.0948(11) Uani 1 1 d . . . . .
C01D C 0.6206(7) 0.8186(3) 0.8612(2) 0.1131(14) Uani 1 1 d . . . . .
H01D H 0.686368 0.768571 0.855497 0.136 Uiso 1 1 calc R . . . .
C01E C 0.4696(9) 0.7927(4) 0.8607(3) 0.142(2) Uani 1 1 d . . . . .
H01E H 0.431906 0.726348 0.854102 0.171 Uiso 1 1 calc R . . . .
C01F C 0.3786(7) 0.8687(8) 0.8701(3) 0.158(3) Uani 1 1 d . . . . .
H01F H 0.276226 0.853035 0.869815 0.190 Uiso 1 1 calc R . . . .
C01G C 0.8411(6) 0.9383(4) 0.8685(3) 0.1460(18) Uani 1 1 d . . . . .
H01A H 0.853467 0.946037 0.811873 0.219 Uiso 1 1 calc GR . . . .
H01C H 0.892569 0.881914 0.874156 0.219 Uiso 1 1 calc GR . . . .
H01G H 0.883028 1.000650 0.918671 0.219 Uiso 1 1 calc GR . . . .
C01H C 0.4292(7) 0.9653(6) 0.8799(3) 0.140(2) Uani 1 1 d . . . . .
H01H H 0.363198 1.015400 0.887515 0.167 Uiso 1 1 calc R . . . .
C01I C 0.6367(8) 1.0976(3) 0.8878(3) 0.179(3) Uani 1 1 d . . . . .
H01I H 0.723768 1.123084 0.935272 0.268 Uiso 1 1 calc GR . . . .
H01J H 0.558981 1.141917 0.903175 0.268 Uiso 1 1 calc GR . . . .
H01K H 0.664265 1.096550 0.830953 0.268 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'
S S 0.1246 0.1234 '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
N004 Co01 N004 180.00(8) 2_767 . ?
N004 Co01 N006 91.82(6) . 2_767 ?
N004 Co01 N006 91.82(6) 2_767 . ?
N004 Co01 N006 88.18(6) 2_767 2_767 ?
N004 Co01 N006 88.18(6) . . ?
N006 Co01 N006 180.0 . 2_767 ?
N008 Co01 N004 89.58(7) . 2_767 ?
N008 Co01 N004 89.58(7) 2_767 . ?
N008 Co01 N004 90.42(7) . . ?
N008 Co01 N004 90.42(7) 2_767 2_767 ?
N008 Co01 N006 89.80(6) . 2_767 ?
N008 Co01 N006 89.80(6) 2_767 . ?
N008 Co01 N006 90.20(6) 2_767 2_767 ?
N008 Co01 N006 90.20(6) . . ?
N008 Co01 N008 180.0 . 2_767 ?
C00E N004 Co01 120.83(14) . . ?
C00E N004 C00S 116.86(19) . . ?
C00S N004 Co01 122.20(14) . . ?
C00F N006 Co01 120.83(13) . . ?
C00F N006 C00I 116.72(17) . . ?
C00I N006 Co01 122.18(13) . . ?
C00P N007 C00J 117.82(17) . . ?
C00R N007 C00J 116.89(16) . . ?
C00R N007 C00P 125.27(18) . . ?
C00O N008 Co01 160.41(18) . . ?
C00Q N009 C00G 116.54(17) . . ?
C00T N009 C00G 117.77(17) . . ?
C00T N009 C00Q 125.67(17) . . ?
C00D C00C C00N 121.04(19) . . ?
C00D C00C C00U 119.7(2) . . ?
C00N C00C C00U 119.2(2) . . ?
C00C C00D C00Q 120.24(19) . . ?
C00X C00D C00C 120.1(2) . . ?
C00X C00D C00Q 119.7(2) . . ?
N004 C00E H00E 118.2 . . ?
N004 C00E C00J 123.51(19) . . ?
C00J C00E H00E 118.2 . . ?
N006 C00F H00F 118.2 . . ?
N006 C00F C00G 123.59(19) . . ?
C00G C00F H00F 118.2 . . ?
C00F C00G N009 118.59(18) . . ?
C00F C00G C00Y 119.51(19) . . ?
C00Y C00G N009 121.90(18) . . ?
C00L C00H C00K 119.3(2) . . ?
C00M C00H C00K 119.88(19) . . ?
C00M C00H C00L 120.81(19) . . ?
N006 C00I H00I 118.6 . . ?
N006 C00I C00W 122.7(2) . . ?
C00W C00I H00I 118.6 . . ?
C00E C00J N007 118.93(18) . . ?
C00V C00J N007 122.22(19) . . ?
C00V C00J C00E 118.8(2) . . ?
C010 C00K C00H 118.6(2) . . ?
C010 C00K C011 123.2(2) . . ?
C011 C00K C00H 118.2(2) . . ?
C00H C00L C00R 120.52(19) . . ?
C00Z C00L C00H 120.0(2) . . ?
C00Z C00L C00R 119.5(2) . . ?
C00H C00M C00P 120.45(18) . . ?
C016 C00M C00H 120.1(2) . . ?
C016 C00M C00P 119.4(2) . . ?
C00C C00N C00T 120.30(19) . . ?
C017 C00N C00C 120.1(2) . . ?
C017 C00N C00T 119.6(2) . . ?
N008 C00O S002 177.2(2) . . ?
N007 C00P C00M 116.35(18) . . ?
O00B C00P N007 120.1(2) . . ?
O00B C00P C00M 123.5(2) . . ?
N009 C00Q C00D 116.34(19) . . ?
O00A C00Q N009 119.3(2) . . ?
O00A C00Q C00D 124.3(2) . . ?
O003 C00R N007 120.11(19) . . ?
O003 C00R C00L 123.60(19) . . ?
N007 C00R C00L 116.29(18) . . ?
N004 C00S H00S 118.5 . . ?
N004 C00S C012 123.0(2) . . ?
C012 C00S H00S 118.5 . . ?
O005 C00T N009 119.78(19) . . ?
O005 C00T C00N 123.9(2) . . ?
N009 C00T C00N 116.30(19) . . ?
C015 C00U C00C 118.7(2) . . ?
C015 C00U C018 123.3(2) . . ?
C018 C00U C00C 118.0(2) . . ?
C00J C00V H00V 120.8 . . ?
C00J C00V C012 118.4(2) . . ?
C012 C00V H00V 120.8 . . ?
C00I C00W H00W 120.0 . . ?
C00I C00W C00Y 119.9(2) . . ?
C00Y C00W H00W 120.0 . . ?
C00D C00X H00X 119.9 . . ?
C00D C00X C019 120.3(2) . . ?
C019 C00X H00X 119.9 . . ?
C00G C00Y C00W 117.5(2) . . ?
C00G C00Y H00Y 121.2 . . ?
C00W C00Y H00Y 121.2 . . ?
C00L C00Z H00Z 119.6 . . ?
C00L C00Z C013 120.8(2) . . ?
C013 C00Z H00Z 119.6 . . ?
C00K C010 H010 119.5 . . ?
C013 C010 C00K 121.0(2) . . ?
C013 C010 H010 119.5 . . ?
C00K C011 H011 119.5 . . ?
C014 C011 C00K 121.0(2) . . ?
C014 C011 H011 119.5 . . ?
C00S C012 C00V 119.4(2) . . ?
C00S C012 H012 120.3 . . ?
C00V C012 H012 120.3 . . ?
C00Z C013 H013 119.8 . . ?
C010 C013 C00Z 120.3(2) . . ?
C010 C013 H013 119.8 . . ?
C011 C014 H014 119.7 . . ?
C011 C014 C016 120.6(2) . . ?
C016 C014 H014 119.7 . . ?
C00U C015 H015 119.4 . . ?
C01B C015 C00U 121.3(2) . . ?
C01B C015 H015 119.4 . . ?
C00M C016 C014 120.2(2) . . ?
C00M C016 H016 119.9 . . ?
C014 C016 H016 119.9 . . ?
C00N C017 H017 119.8 . . ?
C00N C017 C01B 120.5(2) . . ?
C01B C017 H017 119.8 . . ?
C00U C018 H018 119.3 . . ?
C019 C018 C00U 121.4(2) . . ?
C019 C018 H018 119.3 . . ?
C00X C019 H019 119.7 . . ?
C018 C019 C00X 120.6(2) . . ?
C018 C019 H019 119.7 . . ?
C01C C01A C01D 118.5(4) . . ?
C01C C01A C01G 122.9(4) . . ?
C01D C01A C01G 118.5(4) . . ?
C015 C01B C017 120.3(2) . . ?
C015 C01B H01B 119.9 . . ?
C017 C01B H01B 119.9 . . ?
C01A C01C C01H 120.1(4) . . ?
C01A C01C C01I 119.7(5) . . ?
C01H C01C C01I 120.1(5) . . ?
C01A C01D H01D 119.1 . . ?
C01E C01D C01A 121.8(5) . . ?
C01E C01D H01D 119.1 . . ?
C01D C01E H01E 121.6 . . ?
C01F C01E C01D 116.9(6) . . ?
C01F C01E H01E 121.6 . . ?
C01E C01F H01F 118.4 . . ?
C01H C01F C01E 123.1(7) . . ?
C01H C01F H01F 118.4 . . ?
C01A C01G H01A 109.5 . . ?
C01A C01G H01C 109.5 . . ?
C01A C01G H01G 109.5 . . ?
H01A C01G H01C 109.5 . . ?
H01A C01G H01G 109.5 . . ?
H01C C01G H01G 109.5 . . ?
C01C C01H H01H 120.2 . . ?
C01F C01H C01C 119.6(6) . . ?
C01F C01H H01H 120.2 . . ?
C01C C01I H01I 109.5 . . ?
C01C C01I H01J 109.5 . . ?
C01C C01I H01K 109.5 . . ?
H01I C01I H01J 109.5 . . ?
H01I C01I H01K 109.5 . . ?
H01J C01I H01K 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
Co01 N004 2.2115(17) 2_767 ?
Co01 N004 2.2115(17) . ?
Co01 N006 2.2155(16) 2_767 ?
Co01 N006 2.2155(16) . ?
Co01 N008 2.0551(17) 2_767 ?
Co01 N008 2.0551(17) . ?
S002 C00O 1.614(2) . ?
O003 C00R 1.211(3) . ?
N004 C00E 1.335(3) . ?
N004 C00S 1.345(3) . ?
O005 C00T 1.216(3) . ?
N006 C00F 1.336(2) . ?
N006 C00I 1.342(3) . ?
N007 C00J 1.439(3) . ?
N007 C00P 1.408(3) . ?
N007 C00R 1.401(3) . ?
N008 C00O 1.157(3) . ?
N009 C00G 1.439(2) . ?
N009 C00Q 1.406(3) . ?
N009 C00T 1.400(3) . ?
O00A C00Q 1.209(3) . ?
O00B C00P 1.207(3) . ?
C00C C00D 1.408(3) . ?
C00C C00N 1.412(3) . ?
C00C C00U 1.419(3) . ?
C00D C00Q 1.471(3) . ?
C00D C00X 1.373(3) . ?
C00E H00E 0.9300 . ?
C00E C00J 1.376(3) . ?
C00F H00F 0.9300 . ?
C00F C00G 1.370(3) . ?
C00G C00Y 1.375(3) . ?
C00H C00K 1.419(3) . ?
C00H C00L 1.409(3) . ?
C00H C00M 1.405(3) . ?
C00I H00I 0.9300 . ?
C00I C00W 1.375(3) . ?
C00J C00V 1.375(3) . ?
C00K C010 1.409(3) . ?
C00K C011 1.412(3) . ?
C00L C00R 1.474(3) . ?
C00L C00Z 1.365(3) . ?
C00M C00P 1.474(3) . ?
C00M C016 1.373(3) . ?
C00N C00T 1.471(3) . ?
C00N C017 1.373(3) . ?
C00S H00S 0.9300 . ?
C00S C012 1.369(3) . ?
C00U C015 1.407(4) . ?
C00U C018 1.410(4) . ?
C00V H00V 0.9300 . ?
C00V C012 1.377(3) . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.377(3) . ?
C00X H00X 0.9300 . ?
C00X C019 1.399(4) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C013 1.400(3) . ?
C010 H010 0.9300 . ?
C010 C013 1.353(4) . ?
C011 H011 0.9300 . ?
C011 C014 1.357(4) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C016 1.405(4) . ?
C015 H015 0.9300 . ?
C015 C01B 1.356(4) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C017 C01B 1.404(3) . ?
C018 H018 0.9300 . ?
C018 C019 1.354(4) . ?
C019 H019 0.9300 . ?
C01A C01C 1.369(5) . ?
C01A C01D 1.381(5) . ?
C01A C01G 1.492(6) . ?
C01B H01B 0.9300 . ?
C01C C01H 1.369(7) . ?
C01C C01I 1.510(6) . ?
C01D H01D 0.9300 . ?
C01D C01E 1.379(7) . ?
C01E H01E 0.9300 . ?
C01E C01F 1.357(8) . ?
C01F H01F 0.9300 . ?
C01F C01H 1.343(8) . ?
C01G H01A 0.9600 . ?
C01G H01C 0.9600 . ?
C01G H01G 0.9600 . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9600 . ?
C01I H01J 0.9600 . ?
C01I H01K 0.9600 . ?
