#------------------------------------------------------------------------------
#$Date: 2019-11-24 11:12:08 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237758 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/86/4088668.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_4088668
loop_
_publ_author_name
'Carpenter, Alex E.'
'Rheingold, Arnold L.'
'Figueroa, Joshua S.'
_publ_section_title
;
 A Well-Defined Isocyano Analogue of HCo(CO)4. 1: Synthesis,
 Decomposition, and Catalytic 1,1-Hydrogenation of Isocyanides
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              2309
_journal_paper_doi               10.1021/acs.organomet.6b00297
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C100 H104 Co N4, 2(C6 H12)'
_chemical_formula_sum            'C112 H128 Co N4'
_chemical_formula_weight         1589.11
_chemical_melting_point          ?
_chemical_name_common            Co(H)(CNArMes2)4
_chemical_name_systematic
hydridotetrakis(2,6-dimesitylphenylioscyanide)cobalt
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-02-21
_audit_creation_method
; 
Olex2 1.2 
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998) 
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.4917(8)
_cell_length_b                   27.4917(8)
_cell_length_c                   11.7280(5)
_cell_measurement_reflns_used    3862
_cell_measurement_temperature    100
_cell_measurement_theta_max      56.79
_cell_measurement_theta_min      3.22
_cell_volume                     8863.9(5)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    XS
_diffrn_ambient_temperature      100
_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_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18327
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        58.656
_diffrn_reflns_theta_max         58.656
_diffrn_reflns_theta_min         3.215
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_T_max  0.7515
_exptl_absorpt_correction_T_min  0.6459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.1013 before and 0.0641 after correction. 
The Ratio of minimum to maximum transmission is 0.8595. 
The λ/2 correction factor is 0.0015. 
;
_exptl_crystal_colour            'Lusterous Yellow Orange'
_exptl_crystal_colour_lustre     Lusterous
_exptl_crystal_colour_modifier   Yellow
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3420
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
; 
 Flack x determined using 1069 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.006(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3122
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0369
_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)+(0.0584P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                2782
_reflns_number_total             3122
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00297_si_002.cif
_cod_data_source_block           jfig497
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_colour_primary' value 'Orange' was changed
to 'orange' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        8863.9(6)
_cod_database_code               4088668
_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   0.832
_shelx_estimated_absorpt_t_min   0.449
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Restrained distances 
 Co1-H 
 1.5 with sigma of 0.02 
3. Rigid body (RIGU) restrains 
 C2T, C2S, C3S, C1S 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
4. Others 
 Sof(H1SC)=Sof(H1SD)=Sof(H3SD)=Sof(H3SC)=Sof(C2T)=Sof(H2TA)=Sof(H2TB)=1-FVAR(1) 
 Sof(H1SA)=Sof(H1SB)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(H3SB)=Sof(H3SA)=FVAR(1) 
5.a Secondary CH2 refined with riding coordinates: 
 C1S(H1SA,H1SB), C1S(H1SC,H1SD), C2S(H2SA,H2SB), C3S(H3SB,H3SA), C3S(H3SD, 
 H3SC), C2T(H2TA,H2TB) 
5.b Aromatic/amide H refined with riding coordinates: 
 C4(H4), C5(H5), C6(H6), C11(H11), C14(H14), C20(H20), C23(H23) 
5.c Idealised Me refined as rotating group: 
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C19(H19A,H19B, 
 H19C), C22(H22A,H22B,H22C), C25(H25A,H25B,H25C) 
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, -y, -z+3/4'
'-x+1/2, y, -z+3/4'
'-x, -y, z'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1, -y+1/2, -z+5/4'
'-x+1, y+1/2, -z+5/4'
'-x+1/2, -y+1/2, z+1/2'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'
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 1.0000 0.5000 0.2500 0.0366(3) Uani 1 4 d DS T P . .
N1 N 1.06502(10) 0.55225(10) 0.0873(2) 0.0313(7) Uani 1 1 d . . . . .
C1 C 1.04015(13) 0.53205(13) 0.1552(3) 0.0315(9) Uani 1 1 d . . . . .
C2 C 1.10296(12) 0.56529(12) 0.0150(3) 0.0308(8) Uani 1 1 d . . . . .
C3 C 1.09812(13) 0.60677(13) -0.0539(3) 0.0325(9) Uani 1 1 d . . . . .
C4 C 1.13800(13) 0.61909(14) -0.1224(3) 0.0387(9) Uani 1 1 d . . . . .
H4 H 1.1359 0.6468 -0.1706 0.046 Uiso 1 1 calc R . . . .
C5 C 1.18022(13) 0.59213(14) -0.1217(3) 0.0403(9) Uani 1 1 d . . . . .
H5 H 1.2071 0.6019 -0.1672 0.048 Uiso 1 1 calc R . . . .
C6 C 1.18350(14) 0.55089(15) -0.0550(3) 0.0391(9) Uani 1 1 d . . . . .
H6 H 1.2128 0.5326 -0.0551 0.047 Uiso 1 1 calc R . . . .
C7 C 1.14462(12) 0.53551(12) 0.0128(3) 0.0313(8) Uani 1 1 d . . . . .
C8 C 1.05288(13) 0.63710(13) -0.0586(3) 0.0311(8) Uani 1 1 d . . . . .
C9 C 1.00770(13) 0.61657(12) -0.0866(3) 0.0309(8) Uani 1 1 d . . . . .
C10 C 1.00083(14) 0.56348(13) -0.1150(3) 0.0355(8) Uani 1 1 d . . . . .
H10A H 0.9787 0.5604 -0.1801 0.053 Uiso 1 1 calc GR . . . .
H10B H 0.9870 0.5466 -0.0490 0.053 Uiso 1 1 calc GR . . . .
H10C H 1.0323 0.5490 -0.1345 0.053 Uiso 1 1 calc GR . . . .
C11 C 0.96676(14) 0.64624(14) -0.0906(3) 0.0354(9) Uani 1 1 d . . . . .
H11 H 0.9363 0.6320 -0.1094 0.043 Uiso 1 1 calc R . . . .
C12 C 0.96850(15) 0.69553(14) -0.0685(3) 0.0383(9) Uani 1 1 d . . . . .
C13 C 0.92287(15) 0.72601(14) -0.0678(4) 0.0467(11) Uani 1 1 d . . . . .
H13A H 0.9140 0.7338 0.0110 0.070 Uiso 1 1 calc GR . . . .
H13B H 0.8963 0.7078 -0.1039 0.070 Uiso 1 1 calc GR . . . .
H13C H 0.9286 0.7562 -0.1101 0.070 Uiso 1 1 calc GR . . . .
C14 C 1.01366(15) 0.71555(13) -0.0445(3) 0.0389(9) Uani 1 1 d . . . . .
H14 H 1.0159 0.7496 -0.0313 0.047 Uiso 1 1 calc R . . . .
C15 C 1.05570(14) 0.68781(13) -0.0390(3) 0.0361(9) Uani 1 1 d . . . . .
C16 C 1.10298(15) 0.71345(14) -0.0120(4) 0.0445(10) Uani 1 1 d . . . . .
H16A H 1.0961 0.7439 0.0282 0.067 Uiso 1 1 calc GR . . . .
H16B H 1.1204 0.7205 -0.0830 0.067 Uiso 1 1 calc GR . . . .
H16C H 1.1231 0.6925 0.0364 0.067 Uiso 1 1 calc GR . . . .
C17 C 1.14651(12) 0.48703(12) 0.0698(3) 0.0313(8) Uani 1 1 d . . . . .
C18 C 1.14856(12) 0.48176(12) 0.1893(3) 0.0298(8) Uani 1 1 d . . . . .
C19 C 1.14891(13) 0.52520(13) 0.2682(3) 0.0352(8) Uani 1 1 d . . . . .
H19A H 1.1745 0.5211 0.3256 0.053 Uiso 1 1 calc GR . . . .
H19B H 1.1173 0.5279 0.3062 0.053 Uiso 1 1 calc GR . . . .
H19C H 1.1552 0.5548 0.2240 0.053 Uiso 1 1 calc GR . . . .
C20 C 1.15107(11) 0.43558(12) 0.2353(3) 0.0306(8) Uani 1 1 d . . . . .
H20 H 1.1523 0.4321 0.3159 0.037 Uiso 1 1 calc R . . . .
C21 C 1.15192(12) 0.39382(13) 0.1678(3) 0.0332(9) Uani 1 1 d . . . . .
C22 C 1.15623(14) 0.34403(13) 0.2198(4) 0.0419(10) Uani 1 1 d . . . . .
H22A H 1.1905 0.3343 0.2217 0.063 Uiso 1 1 calc GR . . . .
H22B H 1.1377 0.3207 0.1741 0.063 Uiso 1 1 calc GR . . . .
H22C H 1.1433 0.3447 0.2977 0.063 Uiso 1 1 calc GR . . . .
C23 C 1.14925(13) 0.39996(14) 0.0508(3) 0.0374(9) Uani 1 1 d . . . . .
H23 H 1.1492 0.3720 0.0033 0.045 Uiso 1 1 calc R . . . .
C24 C 1.14668(12) 0.44553(13) 0.0006(3) 0.0338(8) Uani 1 1 d . . . . .
C25 C 1.14324(15) 0.44921(15) -0.1282(3) 0.0454(10) Uani 1 1 d . . . . .
H25A H 1.1329 0.4178 -0.1596 0.068 Uiso 1 1 calc GR . . . .
H25B H 1.1751 0.4579 -0.1595 0.068 Uiso 1 1 calc GR . . . .
H25C H 1.1195 0.4743 -0.1488 0.068 Uiso 1 1 calc GR . . . .
C1S C 1.33533(16) 0.7341(2) 0.0727(4) 0.0617(13) Uani 1 1 d . U . . .
H1SA H 1.3634 0.7431 0.0241 0.074 Uiso 0.76(2) 1 calc R . . A 1
H1SB H 1.3397 0.6998 0.0964 0.074 Uiso 0.76(2) 1 calc R . . A 1
H1SC H 1.3444 0.7545 0.0065 0.074 Uiso 0.24(2) 1 calc R . . A 2
H1SD H 1.3610 0.7092 0.0821 0.074 Uiso 0.24(2) 1 calc R . . A 2
C2S C 1.2900(2) 0.7382(4) 0.0045(7) 0.058(3) Uani 0.76(2) 1 d . U . A 1
H2SA H 1.2894 0.7704 -0.0335 0.069 Uiso 0.76(2) 1 calc R . . A 1
H2SB H 1.2903 0.7130 -0.0557 0.069 Uiso 0.76(2) 1 calc R . . A 1
C3S C 1.24512(18) 0.7327(2) 0.0734(4) 0.0713(14) Uani 1 1 d . U . . .
H3SB H 1.2425 0.6987 0.1005 0.086 Uiso 0.76(2) 1 calc R . . A 1
H3SA H 1.2164 0.7397 0.0251 0.086 Uiso 0.76(2) 1 calc R . . A 1
H3SD H 1.2201 0.7074 0.0871 0.086 Uiso 0.24(2) 1 calc R . . A 2
H3SC H 1.2346 0.7516 0.0058 0.086 Uiso 0.24(2) 1 calc R . . A 2
C2T C 1.2891(8) 0.7089(12) 0.045(3) 0.067(7) Uani 0.24(2) 1 d . U . A 2
H2TA H 1.2888 0.7022 -0.0375 0.080 Uiso 0.24(2) 1 calc R . . A 2
H2TB H 1.2894 0.6771 0.0850 0.080 Uiso 0.24(2) 1 calc R . . A 2
H H 1.029(3) 0.466(3) 0.172(6) 0.21(4) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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 Co1 C1 112.51(12) 6_765 11_645
C1 Co1 C1 112.51(12) 10_565 .
C1 Co1 C1 103.6(2) 6_765 .
C1 Co1 C1 112.51(12) 6_765 10_565
C1 Co1 C1 103.5(2) 11_645 10_565
C1 Co1 C1 112.51(12) 11_645 .
C1 Co1 H 70(3) 6_765 .
C1 Co1 H 67(3) . .
C1 Co1 H 75(3) 10_565 .
C1 Co1 H 177(3) 11_645 .
C1 N1 C2 163.9(3) . .
N1 C1 Co1 176.1(3) . .
N1 C2 C3 119.3(3) . .
N1 C2 C7 118.1(3) . .
C3 C2 C7 122.6(3) . .
C2 C3 C8 123.5(3) . .
C4 C3 C2 116.9(3) . .
C4 C3 C8 119.6(3) . .
C3 C4 H4 119.1 . .
C5 C4 C3 121.7(4) . .
C5 C4 H4 119.1 . .
C4 C5 H5 120.0 . .
C4 C5 C6 120.0(3) . .
C6 C5 H5 120.0 . .
C5 C6 H6 119.3 . .
C5 C6 C7 121.4(3) . .
C7 C6 H6 119.3 . .
C2 C7 C17 122.6(3) . .
C6 C7 C2 117.2(3) . .
C6 C7 C17 119.9(3) . .
C9 C8 C3 121.3(3) . .
C9 C8 C15 118.9(3) . .
C15 C8 C3 119.8(3) . .
C8 C9 C10 123.5(3) . .
C11 C9 C8 119.2(3) . .
C11 C9 C10 117.3(3) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11 118.6 . .
C12 C11 C9 122.8(4) . .
C12 C11 H11 118.6 . .
C11 C12 C13 121.1(4) . .
C11 C12 C14 117.3(3) . .
C14 C12 C13 121.5(3) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14 118.7 . .
C15 C14 C12 122.5(3) . .
C15 C14 H14 118.7 . .
C8 C15 C16 122.7(3) . .
C14 C15 C8 119.3(3) . .
C14 C15 C16 118.0(3) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C7 122.6(3) . .
C24 C17 C7 117.9(3) . .
C24 C17 C18 119.5(3) . .
C17 C18 C19 121.9(3) . .
C20 C18 C17 119.0(3) . .
C20 C18 C19 119.1(3) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20 118.8 . .
C18 C20 C21 122.3(3) . .
C21 C20 H20 118.8 . .
C20 C21 C22 121.3(4) . .
C23 C21 C20 117.5(3) . .
C23 C21 C22 121.2(3) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23 118.9 . .
C21 C23 C24 122.3(3) . .
C24 C23 H23 118.9 . .
C17 C24 C25 121.5(3) . .
C23 C24 C17 119.4(3) . .
C23 C24 C25 119.1(3) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C1S C1S H1SA 108.9 12_464 .
C1S C1S H1SB 108.9 12_464 .
C1S C1S H1SC 108.2 12_464 .
C1S C1S H1SD 108.2 12_464 .
H1SA C1S H1SB 107.7 . .
H1SC C1S H1SD 107.3 . .
C2S C1S C1S 113.2(4) . 12_464
C2S C1S H1SA 108.9 . .
C2S C1S H1SB 108.9 . .
C2T C1S C1S 116.6(10) . 12_464
C2T C1S H1SC 108.2 . .
C2T C1S H1SD 108.2 . .
C1S C2S H2SA 108.9 . .
C1S C2S H2SB 108.9 . .
H2SA C2S H2SB 107.7 . .
C3S C2S C1S 113.4(6) . .
C3S C2S H2SA 108.9 . .
C3S C2S H2SB 108.9 . .
C2S C3S C3S 111.4(4) . 12_464
C2S C3S H3SB 109.3 . .
C2S C3S H3SA 109.3 . .
C3S C3S H3SB 109.3 12_464 .
C3S C3S H3SA 109.3 12_464 .
C3S C3S H3SD 107.8 12_464 .
C3S C3S H3SC 107.8 12_464 .
H3SB C3S H3SA 108.0 . .
H3SD C3S H3SC 107.2 . .
C2T C3S C3S 117.9(10) . 12_464
C2T C3S H3SD 107.8 . .
C2T C3S H3SC 107.8 . .
C1S C2T H2TA 107.8 . .
C1S C2T H2TB 107.8 . .
C3S C2T C1S 117.8(18) . .
C3S C2T H2TA 107.8 . .
C3S C2T H2TB 107.8 . .
H2TA C2T H2TB 107.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C1 1.798(4) 6_765
Co1 C1 1.798(4) 10_565
Co1 C1 1.798(4) 11_645
Co1 C1 1.798(4) .
Co1 H 1.53(3) .
N1 C1 1.187(5) .
N1 C2 1.391(5) .
C2 C3 1.404(5) .
C2 C7 1.408(5) .
C3 C4 1.400(5) .
C3 C8 1.498(5) .
C4 H4 0.9500 .
C4 C5 1.377(5) .
C5 H5 0.9500 .
C5 C6 1.381(5) .
C6 H6 0.9500 .
C6 C7 1.397(5) .
C7 C17 1.492(5) .
C8 C9 1.404(5) .
C8 C15 1.415(5) .
C9 C10 1.509(5) .
C9 C11 1.391(5) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11 0.9500 .
C11 C12 1.381(6) .
C12 C13 1.508(5) .
C12 C14 1.387(6) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14 0.9500 .
C14 C15 1.386(6) .
C15 C16 1.512(5) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.410(5) .
C17 C24 1.400(5) .
C18 C19 1.511(5) .
C18 C20 1.382(5) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20 0.9500 .
C20 C21 1.395(5) .
C21 C22 1.503(5) .
C21 C23 1.384(5) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23 0.9500 .
C23 C24 1.386(5) .
C24 C25 1.517(6) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C1S C1S 1.505(9) 12_464
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C1S H1SC 0.9900 .
C1S H1SD 0.9900 .
C1S C2S 1.486(8) .
C1S C2T 1.48(2) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C2S C3S 1.482(9) .
C3S C3S 1.539(10) 12_464
C3S H3SB 0.9900 .
C3S H3SA 0.9900 .
C3S H3SD 0.9900 .
C3S H3SC 0.9900 .
C3S C2T 1.41(2) .
C2T H2TA 0.9900 .
C2T H2TB 0.9900 .
