#------------------------------------------------------------------------------
#$Date: 2021-10-06 18:33:10 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269708 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/81/7708113.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_7708113
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(C6 H5 N O2)'
_chemical_formula_sum            'C82 H50 Co N12 O12 S2'
_chemical_formula_weight         1518.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-07-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2021-07-08 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.6330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.26910(10)
_cell_length_b                   24.9873(3)
_cell_length_c                   13.5439(2)
_cell_measurement_reflns_used    9719
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      79.683
_cell_measurement_theta_min      3.538
_cell_volume                     3426.32(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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.02
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1191
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            71762
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.138
_diffrn_reflns_theta_min         3.538
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.179
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       prism
_exptl_crystal_F_000             1562
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.099
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0453
_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)+(0.0930P)²+0.6720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6720
_reflns_number_total             7422
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01839f2.cif
_cod_data_source_block           l3coscn_nb_lowt_0m
_cod_depositor_comments
'Adding full bibliography for 7708105--7708117.cif.'
_cod_database_code               7708113
_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_max   0.744
_shelx_estimated_absorpt_t_min   0.685
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00I(H00I), C00O(H00O), C00T(H00T), C00U(H00U), C00X(H00X),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B),
 C01C(H01C), C01D(H01D), C01E(H01E), C01G(H01G), C01H(H01H), C01I(H01I),
 C01J(H01J)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
Co01 Co 0.5000 0.5000 0.5000 0.01187(11) Uani 1 2 d S T P . .
S002 S 0.10802(5) 0.49565(2) 0.65231(4) 0.03329(14) Uani 1 1 d . . . . .
O003 O 0.53625(13) 0.60391(5) 0.16338(9) 0.0291(3) Uani 1 1 d . . . . .
O004 O 0.58595(13) 0.74024(5) 0.68172(9) 0.0295(3) Uani 1 1 d . . . . .
O005 O 0.47276(14) 0.59417(5) 0.84863(10) 0.0338(3) Uani 1 1 d . . . . .
O006 O 0.42626(13) 0.74613(5) 0.34269(9) 0.0298(3) Uani 1 1 d . . . . .
N007 N 0.35315(16) 0.49925(4) 0.58907(11) 0.0185(3) Uani 1 1 d . . . . .
N008 N 0.39442(12) 0.56496(5) 0.41076(9) 0.0166(3) Uani 1 1 d . . . . .
N009 N 0.47962(12) 0.67530(5) 0.25202(9) 0.0176(3) Uani 1 1 d . . . . .
N00A N 0.53000(12) 0.66730(5) 0.76575(9) 0.0185(3) Uani 1 1 d . . . . .
N00B N 0.61027(12) 0.56110(5) 0.59645(9) 0.0176(3) Uani 1 1 d . . . . .
C00C C 0.25238(19) 0.49784(4) 0.61726(13) 0.0183(3) Uani 1 1 d . . . . .
C00D C 0.60735(15) 0.63380(6) 0.71133(11) 0.0197(3) Uani 1 1 d . . . . .
C00E C 0.56535(14) 0.76466(6) 0.22463(11) 0.0178(3) Uani 1 1 d . . . . .
C00F C 0.54483(14) 0.59397(6) 0.64953(11) 0.0179(3) Uani 1 1 d . . . . .
H00F H 0.4520 0.5898 0.6445 0.021 Uiso 1 1 calc R . . . .
O00G O 1.05996(18) 0.40269(7) 1.06527(15) 0.0623(5) Uani 1 1 d . . . . .
C00H C 0.62087(14) 0.68823(6) 0.12431(11) 0.0197(3) Uani 1 1 d . . . . .
C00I C 0.46149(14) 0.59847(6) 0.36005(11) 0.0173(3) Uani 1 1 d . . . . .
H00I H 0.5536 0.5929 0.3629 0.021 Uiso 1 1 calc R . . . .
C00J C 0.39091(14) 0.67746(7) 0.89555(11) 0.0211(3) Uani 1 1 d . . . . .
C00K C 0.62772(14) 0.74348(6) 0.14719(11) 0.0181(3) Uani 1 1 d . . . . .
N00L N 0.99329(15) 0.41420(8) 0.98558(14) 0.0399(4) Uani 1 1 d . . . . .
C00M C 0.44238(14) 0.75559(6) 0.79841(11) 0.0184(3) Uani 1 1 d . . . . .
C00N C 0.52498(15) 0.72227(6) 0.74334(11) 0.0186(3) Uani 1 1 d . . . . .
C00O C 0.26723(15) 0.64967(6) 0.29852(12) 0.0220(3) Uani 1 1 d . . . . .
H00O H 0.2240 0.6784 0.2605 0.026 Uiso 1 1 calc R . . . .
C00P C 0.38137(14) 0.73277(6) 0.87466(11) 0.0202(3) Uani 1 1 d . . . . .
O00Q O 1.01065(19) 0.39697(7) 0.90379(14) 0.0620(5) Uani 1 1 d . . . . .
C00R C 0.70231(15) 0.77806(7) 0.09513(11) 0.0225(3) Uani 1 1 d . . . . .
C00S C 0.40133(15) 0.64091(6) 0.30362(11) 0.0179(3) Uani 1 1 d . . . . .
C00T C 0.19809(16) 0.61500(7) 0.35082(13) 0.0242(3) Uani 1 1 d . . . . .
H00T H 0.1059 0.6197 0.3491 0.029 Uiso 1 1 calc R . . . .
C00U C 0.58077(15) 0.81787(6) 0.25119(12) 0.0211(3) Uani 1 1 d . . . . .
H00U H 0.5417 0.8314 0.3049 0.025 Uiso 1 1 calc R . . . .
C00V C 0.48550(15) 0.72974(6) 0.27832(11) 0.0184(3) Uani 1 1 d . . . . .
C00W C 0.46539(15) 0.64214(6) 0.83759(11) 0.0214(3) Uani 1 1 d . . . . .
C00X C 0.71142(16) 0.83281(7) 0.12165(12) 0.0257(3) Uani 1 1 d . . . . .
H00X H 0.7580 0.8566 0.0853 0.031 Uiso 1 1 calc R . . . .
C00Y C 0.30604(16) 0.76572(7) 0.92908(12) 0.0275(4) Uani 1 1 d . . . . .
C00Z C 0.42402(15) 0.80899(6) 0.77393(12) 0.0242(3) Uani 1 1 d . . . . .
H00Z H 0.4619 0.8236 0.7206 0.029 Uiso 1 1 calc R . . . .
C010 C 0.65427(16) 0.85235(6) 0.19902(13) 0.0251(3) Uani 1 1 d . . . . .
H010 H 0.6642 0.8890 0.2174 0.030 Uiso 1 1 calc R . . . .
C011 C 0.76815(17) 0.75609(7) 0.02070(12) 0.0285(4) Uani 1 1 d . . . . .
H011 H 0.8170 0.7789 -0.0158 0.034 Uiso 1 1 calc R . . . .
C012 C 0.26420(15) 0.57352(6) 0.40549(12) 0.0209(3) Uani 1 1 d . . . . .
H012 H 0.2155 0.5501 0.4408 0.025 Uiso 1 1 calc R . . . .
C013 C 0.54512(15) 0.65164(6) 0.17855(11) 0.0197(3) Uani 1 1 d . . . . .
C014 C 0.68843(16) 0.66800(7) 0.05264(12) 0.0256(3) Uani 1 1 d . . . . .
H014 H 0.6852 0.6308 0.0382 0.031 Uiso 1 1 calc R . . . .
C015 C 0.74215(16) 0.64035(7) 0.72059(14) 0.0302(4) Uani 1 1 d . . . . .
H015 H 0.7871 0.6672 0.7630 0.036 Uiso 1 1 calc R . . . .
C016 C 0.74130(16) 0.56762(7) 0.60534(13) 0.0254(3) Uani 1 1 d . . . . .
H016 H 0.7892 0.5446 0.5686 0.031 Uiso 1 1 calc R . . . .
C017 C 0.76222(17) 0.70238(8) 0.00078(12) 0.0297(4) Uani 1 1 d . . . . .
H017 H 0.8083 0.6881 -0.0485 0.036 Uiso 1 1 calc R . . . .
C018 C 0.80982(17) 0.60650(8) 0.66592(16) 0.0358(4) Uani 1 1 d . . . . .
H018 H 0.9027 0.6099 0.6699 0.043 Uiso 1 1 calc R . . . .
C019 C 0.32859(17) 0.65524(8) 0.96853(12) 0.0296(4) Uani 1 1 d . . . . .
H019 H 0.3359 0.6180 0.9822 0.035 Uiso 1 1 calc R . . . .
C01A C 0.34939(17) 0.84178(7) 0.82771(14) 0.0317(4) Uani 1 1 d . . . . .
H01A H 0.3375 0.8786 0.8109 0.038 Uiso 1 1 calc R . . . .
C01B C 0.29370(17) 0.82084(8) 0.90442(14) 0.0332(4) Uani 1 1 d . . . . .
H01B H 0.2460 0.8437 0.9417 0.040 Uiso 1 1 calc R . . . .
C01C C 0.24332(18) 0.74202(9) 1.00393(13) 0.0366(5) Uani 1 1 d . . . . .
H01C H 0.1933 0.7637 1.0415 0.044 Uiso 1 1 calc R . . . .
C01D C 0.25419(18) 0.68807(9) 1.02262(13) 0.0364(4) Uani 1 1 d . . . . .
H01D H 0.2110 0.6727 1.0726 0.044 Uiso 1 1 calc R . . . .
C01E C 0.6919(3) 0.49601(7) 0.8970(2) 0.0473(6) Uani 1 1 d . . . . .
H01E H 0.6363 0.5055 0.8362 0.057 Uiso 1 1 calc R . . . .
C01F C 0.87960(19) 0.45059(7) 0.98501(15) 0.0365(4) Uani 1 1 d . . . . .
C01G C 0.7455(3) 0.50259(6) 1.0750(2) 0.0399(5) Uani 1 1 d . . . . .
H01G H 0.7258 0.5162 1.1364 0.048 Uiso 1 1 calc R . . . .
C01H C 0.8559(2) 0.47005(8) 1.07543(15) 0.0393(4) Uani 1 1 d . . . . .
H01H H 0.9129 0.4616 1.1361 0.047 Uiso 1 1 calc R . . . .
C01I C 0.6655(2) 0.51504(9) 0.98692(19) 0.0467(5) Uani 1 1 d . . . . .
H01I H 0.5904 0.5372 0.9878 0.056 Uiso 1 1 calc R . . . .
C01J C 0.8005(2) 0.46287(8) 0.89534(15) 0.0457(5) Uani 1 1 d . . . . .
H01J H 0.8195 0.4491 0.8340 0.055 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 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N007 Co01 N007 180.0 . 3_666 ?
N007 Co01 N008 90.76(5) 3_666 . ?
N007 Co01 N008 89.24(5) 3_666 3_666 ?
N007 Co01 N008 89.24(5) . . ?
N007 Co01 N008 90.76(5) . 3_666 ?
N007 Co01 N00B 89.26(5) . 3_666 ?
N007 Co01 N00B 89.26(5) 3_666 . ?
N007 Co01 N00B 90.74(5) . . ?
N007 Co01 N00B 90.74(5) 3_666 3_666 ?
N008 Co01 N008 180.0 3_666 . ?
N00B Co01 N008 91.63(5) . 3_666 ?
N00B Co01 N008 88.37(5) 3_666 3_666 ?
N00B Co01 N008 88.37(5) . . ?
N00B Co01 N008 91.63(5) 3_666 . ?
N00B Co01 N00B 180.0 3_666 . ?
C00C N007 Co01 164.05(15) . . ?
C00I N008 Co01 119.56(10) . . ?
C00I N008 C012 117.66(12) . . ?
C012 N008 Co01 122.78(10) . . ?
C00V N009 C00S 117.39(12) . . ?
C00V N009 C013 125.14(12) . . ?
C013 N009 C00S 117.47(12) . . ?
C00N N00A C00D 117.46(12) . . ?
C00N N00A C00W 125.36(13) . . ?
C00W N00A C00D 117.18(13) . . ?
C00F N00B Co01 119.27(10) . . ?
C016 N00B Co01 123.20(10) . . ?
C016 N00B C00F 117.52(13) . . ?
N007 C00C S002 177.76(17) . . ?
C00F C00D N00A 119.14(13) . . ?
C015 C00D N00A 121.08(13) . . ?
C015 C00D C00F 119.77(14) . . ?
C00K C00E C00V 120.14(13) . . ?
C00U C00E C00K 120.37(14) . . ?
C00U C00E C00V 119.48(13) . . ?
N00B C00F C00D 122.63(14) . . ?
N00B C00F H00F 118.7 . . ?
C00D C00F H00F 118.7 . . ?
C00K C00H C013 120.50(13) . . ?
C014 C00H C00K 119.96(14) . . ?
C014 C00H C013 119.51(14) . . ?
N008 C00I H00I 118.7 . . ?
N008 C00I C00S 122.53(13) . . ?
C00S C00I H00I 118.7 . . ?
C00P C00J C00W 120.23(13) . . ?
C019 C00J C00P 120.84(15) . . ?
C019 C00J C00W 118.91(15) . . ?
C00H C00K C00E 120.92(13) . . ?
C00H C00K C00R 119.80(14) . . ?
C00R C00K C00E 119.23(14) . . ?
O00G N00L O00Q 125.04(19) . . ?
O00G N00L C01F 118.58(17) . . ?
O00Q N00L C01F 116.37(18) . . ?
C00P C00M C00N 120.23(13) . . ?
C00Z C00M C00N 119.38(14) . . ?
C00Z C00M C00P 120.38(14) . . ?
O004 C00N N00A 120.46(14) . . ?
O004 C00N C00M 123.11(14) . . ?
N00A C00N C00M 116.44(13) . . ?
C00S C00O H00O 121.1 . . ?
C00S C00O C00T 117.75(14) . . ?
C00T C00O H00O 121.1 . . ?
C00J C00P C00M 121.13(14) . . ?
C00J C00P C00Y 119.35(15) . . ?
C00M C00P C00Y 119.49(15) . . ?
C00X C00R C00K 118.78(14) . . ?
C00X C00R C011 122.49(15) . . ?
C011 C00R C00K 118.69(15) . . ?
C00I C00S N009 119.39(13) . . ?
C00O C00S N009 120.96(13) . . ?
C00O C00S C00I 119.65(14) . . ?
C00O C00T H00T 120.2 . . ?
C012 C00T C00O 119.59(14) . . ?
C012 C00T H00T 120.2 . . ?
C00E C00U H00U 119.8 . . ?
C00E C00U C010 120.38(14) . . ?
C010 C00U H00U 119.8 . . ?
O006 C00V N009 120.20(13) . . ?
O006 C00V C00E 122.85(14) . . ?
N009 C00V C00E 116.94(12) . . ?
O005 C00W N00A 119.95(15) . . ?
O005 C00W C00J 123.65(15) . . ?
N00A C00W C00J 116.40(13) . . ?
C00R C00X H00X 119.4 . . ?
C010 C00X C00R 121.28(14) . . ?
C010 C00X H00X 119.4 . . ?
C00P C00Y C01C 118.79(17) . . ?
C01B C00Y C00P 118.46(15) . . ?
C01B C00Y C01C 122.73(16) . . ?
C00M C00Z H00Z 119.9 . . ?
C00M C00Z C01A 120.23(16) . . ?
C01A C00Z H00Z 119.9 . . ?
C00U C010 H010 120.1 . . ?
C00X C010 C00U 119.86(15) . . ?
C00X C010 H010 120.1 . . ?
C00R C011 H011 119.7 . . ?
C017 C011 C00R 120.66(15) . . ?
C017 C011 H011 119.7 . . ?
N008 C012 C00T 122.82(14) . . ?
N008 C012 H012 118.6 . . ?
C00T C012 H012 118.6 . . ?
O003 C013 N009 119.87(14) . . ?
O003 C013 C00H 123.88(14) . . ?
N009 C013 C00H 116.25(13) . . ?
C00H C014 H014 119.9 . . ?
C00H C014 C017 120.19(16) . . ?
C017 C014 H014 119.9 . . ?
C00D C015 H015 121.2 . . ?
C00D C015 C018 117.69(15) . . ?
C018 C015 H015 121.2 . . ?
N00B C016 H016 118.6 . . ?
N00B C016 C018 122.76(15) . . ?
C018 C016 H016 118.6 . . ?
C011 C017 C014 120.66(15) . . ?
C011 C017 H017 119.7 . . ?
C014 C017 H017 119.7 . . ?
C015 C018 C016 119.62(15) . . ?
C015 C018 H018 120.2 . . ?
C016 C018 H018 120.2 . . ?
C00J C019 H019 120.2 . . ?
C00J C019 C01D 119.68(17) . . ?
C01D C019 H019 120.2 . . ?
C00Z C01A H01A 119.9 . . ?
C01B C01A C00Z 120.19(16) . . ?
C01B C01A H01A 119.9 . . ?
C00Y C01B H01B 119.4 . . ?
C01A C01B C00Y 121.14(15) . . ?
C01A C01B H01B 119.4 . . ?
C00Y C01C H01C 119.7 . . ?
C01D C01C C00Y 120.61(16) . . ?
C01D C01C H01C 119.7 . . ?
C019 C01D H01D 119.6 . . ?
C01C C01D C019 120.73(16) . . ?
C01C C01D H01D 119.6 . . ?
C01I C01E H01E 120.1 . . ?
C01I C01E C01J 119.8(2) . . ?
C01J C01E H01E 120.1 . . ?
C01H C01F N00L 117.99(18) . . ?
C01H C01F C01J 122.65(19) . . ?
C01J C01F N00L 119.34(18) . . ?
C01H C01G H01G 119.8 . . ?
C01I C01G H01G 119.8 . . ?
C01I C01G C01H 120.4(2) . . ?
C01F C01H C01G 117.8(2) . . ?
C01F C01H H01H 121.1 . . ?
C01G C01H H01H 121.1 . . ?
C01E C01I H01I 119.5 . . ?
C01G C01I C01E 121.0(2) . . ?
C01G C01I H01I 119.5 . . ?
C01E C01J H01J 120.9 . . ?
C01F C01J C01E 118.3(2) . . ?
C01F C01J H01J 120.9 . . ?
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 N007 2.0830(15) . ?
Co01 N007 2.0830(15) 3_666 ?
Co01 N008 2.1983(12) . ?
Co01 N008 2.1982(12) 3_666 ?
Co01 N00B 2.1965(12) . ?
Co01 N00B 2.1964(12) 3_666 ?
S002 C00C 1.6314(19) . ?
O003 C013 1.2108(19) . ?
O004 C00N 1.2104(19) . ?
O005 C00W 1.209(2) . ?
O006 C00V 1.2147(19) . ?
N007 C00C 1.162(3) . ?
N008 C00I 1.3437(19) . ?
N008 C012 1.344(2) . ?
N009 C00S 1.4357(18) . ?
N009 C00V 1.4048(19) . ?
N009 C013 1.4200(18) . ?
N00A C00D 1.4390(18) . ?
N00A C00N 1.4059(19) . ?
N00A C00W 1.4135(19) . ?
N00B C00F 1.3434(19) . ?
N00B C016 1.341(2) . ?
C00D C00F 1.387(2) . ?
C00D C015 1.379(2) . ?
C00E C00K 1.419(2) . ?
C00E C00U 1.380(2) . ?
C00E C00V 1.470(2) . ?
C00F H00F 0.9500 . ?
O00G N00L 1.212(2) . ?
C00H C00K 1.414(2) . ?
C00H C013 1.474(2) . ?
C00H C014 1.380(2) . ?
C00I H00I 0.9500 . ?
C00I C00S 1.390(2) . ?
C00J C00P 1.411(2) . ?
C00J C00W 1.477(2) . ?
C00J C019 1.381(2) . ?
C00K C00R 1.418(2) . ?
N00L O00Q 1.229(2) . ?
N00L C01F 1.479(2) . ?
C00M C00N 1.477(2) . ?
C00M C00P 1.414(2) . ?
C00M C00Z 1.380(2) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.385(2) . ?
C00O C00T 1.387(2) . ?
C00P C00Y 1.418(2) . ?
C00R C00X 1.414(2) . ?
C00R C011 1.415(2) . ?
C00T H00T 0.9500 . ?
C00T C012 1.384(2) . ?
C00U H00U 0.9500 . ?
C00U C010 1.411(2) . ?
C00X H00X 0.9500 . ?
C00X C010 1.374(2) . ?
C00Y C01B 1.418(3) . ?
C00Y C01C 1.418(2) . ?
C00Z H00Z 0.9500 . ?
C00Z C01A 1.406(2) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C017 1.368(3) . ?
C012 H012 0.9500 . ?
C014 H014 0.9500 . ?
C014 C017 1.408(2) . ?
C015 H015 0.9500 . ?
C015 C018 1.385(2) . ?
C016 H016 0.9500 . ?
C016 C018 1.385(2) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C019 C01D 1.407(3) . ?
C01A H01A 0.9500 . ?
C01A C01B 1.371(3) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01C C01D 1.373(3) . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01E C01I 1.376(4) . ?
C01E C01J 1.392(3) . ?
C01F C01H 1.377(3) . ?
C01F C01J 1.378(3) . ?
C01G H01G 0.9500 . ?
C01G C01H 1.395(3) . ?
C01G C01I 1.367(4) . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
