#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:58:17 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296576 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/63/7716380.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_7716380
loop_
_publ_author_name
'Luhach, Sanju'
'Lalancette, Roger A.'
'Prokopchuk, Demyan E.'
_publ_section_title
;
 "Catch and release" of the CpN3 ligand using cobalt:
 dissociation, protonation, and C-H bond thermochemistry.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18865
_journal_page_last               18872
_journal_paper_doi               10.1039/d4dt01560f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C26 H28 Co N3 O2'
_chemical_formula_sum            'C26 H28 Co N3 O2'
_chemical_formula_weight         473.44
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-05-27 deposited with the CCDC.	2024-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                92.141(2)
_cell_angle_beta                 96.367(2)
_cell_angle_gamma                104.230(2)
_cell_formula_units_Z            4
_cell_length_a                   11.4083(3)
_cell_length_b                   11.9826(2)
_cell_length_c                   17.9543(3)
_cell_measurement_reflns_used    20243
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.8470
_cell_measurement_theta_min      3.8070
_cell_volume                     2359.06(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -46.00   0.50    0.05    --    0.00 178.00 150.00  110
  2  ω   -101.00 -46.00   0.50    0.05    --    0.00 178.00  90.00  110
  3  ω   -101.00 -46.00   0.50    0.05    --    0.00 178.00-120.00  110
  4  ω    -57.00  31.00   0.50    0.05    --    0.00  95.00 -57.00  176
  5  ω      0.00 138.00   0.50    0.16    --   55.97  45.00   0.00  276
  6  ω     91.00 138.00   0.50    0.16    --   55.97  61.00  30.00   94
  7  ω    100.00 138.00   0.50    0.16    --   55.97  77.00  60.00   76
  8  ω     13.00 138.00   0.50    0.16    --   55.97  56.00  65.92  250
  9  ω    -48.00  25.00   0.50    0.05    --    0.00  77.00  90.00  146
 10  ω     13.00 138.00   0.50    0.16    --   55.97  56.00 147.70  250
 11  ω    100.00 138.00   0.50    0.16    --   55.97  77.00 -90.00   76
 12  ω    100.00 138.00   0.50    0.16    --   55.97  77.00-150.00   76
 13  ω     91.00 138.00   0.50    0.16    --   55.97  61.00-180.00   94
 14  ω     11.00 138.00   0.50    0.16    --   55.97  53.00-156.58  254
 15  ω     13.00 138.00   0.50    0.16    --   55.97  56.00 -92.98  250
 16  ω     11.00 138.00   0.50    0.16    --   55.97  53.00-102.07  254
 17  ω     13.00 138.00   0.50    0.16    --   55.97  55.00  28.07  250
 18  ω     13.00 138.00   0.50    0.16    --   55.97  55.00  90.26  250
 19  ω     10.00  78.00   0.50    0.16    --   55.97  52.00  21.52  136
 20  ω    105.00 178.00   0.50    0.16    --  111.94  95.00 -57.00  146
 21  ω     63.00 146.00   0.50    0.16    --  111.94 178.00-120.00  166
 22  ω    103.00 178.00   0.50    0.16    --  111.94 112.00-180.00  150
 23  ω     24.00  80.00   0.50    0.16    --  111.94 -64.00-180.00  112
 24  ω     16.00  99.00   0.50    0.16    --  111.94 -77.00 -30.00  166
 25  ω     27.00  66.00   0.50    0.16    --  111.94 -50.00 -30.00   78
 26  ω     27.00  66.00   0.50    0.16    --  111.94 -50.00-180.00   78
 27  ω     27.00  66.00   0.50    0.16    --  111.94 -50.00-150.00   78
 28  ω     22.00  56.00   0.50    0.16    --  111.94 -38.00-120.00   68
 29  ω     22.00  56.00   0.50    0.16    --  111.94 -38.00-150.00   68
 30  ω     22.00  56.00   0.50    0.16    --  111.94 -38.00 -60.00   68
 31  ω     22.00  56.00   0.50    0.16    --  111.94 -38.00   0.00   68
 32  ω     18.00  50.00   0.50    0.16    --  111.94 -25.00   0.00   64
 33  ω     18.00  50.00   0.50    0.16    --  111.94 -25.00  30.00   64
 34  ω     18.00  50.00   0.50    0.16    --  111.94 -25.00 -90.00   64
 35  ω     18.00  50.00   0.50    0.16    --  111.94 -25.00 -30.00   64
 36  ω     18.00  50.00   0.50    0.16    --  111.94 -25.00  60.00   64
 37  ω     14.00  65.00   0.50    0.16    --  111.94 -12.00 120.00  102
 38  ω    -25.00  48.00   0.50    0.05    --    0.00 -77.00 120.00  146
 39  ω    -25.00  48.00   0.50    0.05    --    0.00 -77.00  90.00  146
 40  ω    -37.00  52.00   0.50    0.16    --   55.97 -30.00 -90.00  178
 41  ω     18.00  50.00   0.50    0.16    --  111.94 -25.00-120.00   64
 42  ω     16.00 105.00   0.50    0.16    --  111.94 -95.00-166.00  178
 43  ω     25.00 109.00   0.50    0.16    --  111.94-112.00 -90.00  168
 44  ω     25.00 109.00   0.50    0.16    --  111.94-112.00 -30.00  168
 45  ω     25.00 109.00   0.50    0.16    --  111.94-112.00-150.00  168
 46  ω     25.00 109.00   0.50    0.16    --  111.94-112.00  30.00  168
 47  ω     25.00 109.00   0.50    0.16    --  111.94-112.00 120.00  168
 48  ω     34.00 111.00   0.50    0.16    --   55.97-125.00 120.00  154
 49  ω     -1.00  59.00   0.50    0.05    --    0.00 -99.00 120.00  120
 50  ω     -9.00 105.00   0.50    0.16    --   55.97 -95.00-166.00  228
 51  ω     -8.00  56.00   0.50    0.05    --    0.00 -95.00-166.00  128
 52  ω    -79.00 -23.00   0.50    0.16    -- -106.00  95.00 -57.00  112
 53  ω    -83.00 -23.00   0.50    0.16    -- -106.00 112.00 150.00  120
 54  ω    -83.00 -23.00   0.50    0.16    -- -106.00 112.00  90.00  120
 55  ω    -86.00 -13.00   0.50    0.16    --  -55.97 125.00   0.00  146
 56  ω    -79.00  27.00   0.50    0.16    --  -55.97  95.00 -57.00  212
 57  ω    -84.00 -23.00   0.50    0.16    -- -106.00  77.00   0.00  122
 58  ω    -84.00 -23.00   0.50    0.16    -- -106.00  77.00  60.00  122
 59  ω    -84.00 -23.00   0.50    0.16    -- -106.00  77.00  90.00  122
 60  ω   -177.00-149.00   0.50    0.16    -- -106.00  38.00 120.00   56
 61  ω   -177.00-149.00   0.50    0.16    -- -106.00  38.00 -90.00   56
 62  ω   -177.00-149.00   0.50    0.16    -- -106.00  38.00-120.00   56
 63  ω   -177.00-149.00   0.50    0.16    -- -106.00  38.00-180.00   56
 64  ω   -177.00-149.00   0.50    0.16    -- -106.00  38.00-150.00   56
 65  ω    -84.00 -23.00   0.50    0.16    -- -106.00  77.00 -60.00  122
 66  ω   -177.00-146.00   0.50    0.16    -- -106.00  25.00 120.00   62
 67  ω   -177.00-146.00   0.50    0.16    -- -106.00  25.00  30.00   62
 68  ω    -46.00  27.00   0.50    0.16    --  -55.97  45.00-180.00  146
 69  ω    -41.00  27.00   0.50    0.16    --  -55.97  15.00-180.00  136
 70  ω   -141.00 -11.00   0.50    0.16    --  -55.97 -54.00-128.89  260
 71  ω   -152.00-100.00   0.50    0.16    --  -55.97 -77.00-150.00  104
 72  ω   -142.00 -91.00   0.50    0.16    --  -55.97 -61.00 -60.00  102
 73  ω   -152.00-100.00   0.50    0.16    --  -55.97 -77.00 -30.00  104
 74  ω   -142.00 -91.00   0.50    0.16    --  -55.97 -61.00  60.00  102
 75  ω   -177.00 -62.00   0.50    0.16    -- -106.00 -55.00  94.63  230
 76  ω   -141.00 -12.00   0.50    0.16    --  -55.97 -55.00-169.75  258
 77  ω   -151.00 -84.00   0.50    0.16    --  -55.97 -95.00-166.00  134
 78  ω   -177.00 -83.00   0.50    0.16    -- -106.00 -95.00-166.00  188
 79  ω   -144.00 -87.00   0.50    0.16    --  -55.97-125.00  90.00  114
 80  ω   -152.00-100.00   0.50    0.16    --  -55.97 -95.00 120.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0469362000
_diffrn_orient_matrix_UB_12      -0.1271782000
_diffrn_orient_matrix_UB_13      -0.0300407000
_diffrn_orient_matrix_UB_21      -0.0516404000
_diffrn_orient_matrix_UB_22      0.0382659000
_diffrn_orient_matrix_UB_23      -0.0749952000
_diffrn_orient_matrix_UB_31      0.1218251000
_diffrn_orient_matrix_UB_32      0.0057804000
_diffrn_orient_matrix_UB_33      -0.0310017000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43322
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.229
_diffrn_reflns_theta_min         3.814
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.915
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       irregular
_exptl_crystal_F_000             992
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.00022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0321
_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)+(0.0371P)²+1.3048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8336
_reflns_number_total             8934
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01560f3.cif
_cod_data_source_block           220609_dst_skcoflorange_100k_auto
_cod_depositor_comments
'Adding full bibliography for 7716380--7716384.cif.'
_cod_database_code               7716380
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C26H28CoN3O2
_chemical_oxdiff_usercomment     Pentane
_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.
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C54(H54)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C38(H38A,H38B), C11(H11A,H11B), C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 N26(H26), N53(H53), C25(H25), C46(H46), C15(H15), C19(H19), C52(H52),
 C45(H45), C48(H48), C24(H24), C44(H44), C42(H42), C18(H18), C51(H51), C43(H43),
  C50(H50), C23(H23), C17(H17), C21(H21), C16(H16), C49(H49), C22(H22)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C58(H58A,H58B,H58C), C30(H30A,H30B,H30C), C29(H29A,H29B,
 H29C), C57(H57A,H57B,H57C), C28(H28A,H28B,H28C), C56(H56A,H56B,H56C), C55(H55A,
 H55B,H55C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.341
_oxdiff_exptl_absorpt_empirical_full_min 0.840
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
Co1 Co 0.17454(2) 0.75246(2) -0.03743(2) 0.01322(7) Uani 1 1 d . . . . .
Co2 Co 0.33178(2) 0.23597(2) 0.52477(2) 0.01389(7) Uani 1 1 d . . . . .
O3 O 0.03451(13) 0.51894(11) -0.08298(8) 0.0336(3) Uani 1 1 d . . . . .
N9 N 0.34338(13) 0.98197(11) -0.09737(8) 0.0157(3) Uani 1 1 d . . . . .
N26 N 0.37657(13) 0.61572(11) 0.00751(8) 0.0152(3) Uani 1 1 d . . . . .
H26 H 0.439318 0.606401 -0.014173 0.018 Uiso 1 1 calc R U . . .
N36 N 0.19212(13) 0.01740(12) 0.41444(7) 0.0162(3) Uani 1 1 d . . . . .
N53 N 0.11889(13) 0.36638(12) 0.53133(8) 0.0172(3) Uani 1 1 d . . . . .
H53 H 0.066131 0.378793 0.494986 0.021 Uiso 1 1 calc R U . . .
O59 O 0.48193(14) 0.45884(13) 0.58598(9) 0.0413(4) Uani 1 1 d . . . . .
N39 N 0.19998(13) -0.01566(12) 0.57677(8) 0.0174(3) Uani 1 1 d . . . . .
N12 N 0.28234(13) 0.99231(12) 0.05736(8) 0.0159(3) Uani 1 1 d . . . . .
O61 O -0.04112(13) 0.83779(13) -0.06805(10) 0.0401(4) Uani 1 1 d . . . . .
O63 O 0.54603(13) 0.17599(14) 0.48065(10) 0.0444(4) Uani 1 1 d . . . . .
C6 C 0.34239(14) 0.71786(14) 0.00005(9) 0.0129(3) Uani 1 1 d . . . . .
C7 C 0.35145(14) 0.77857(14) -0.06868(9) 0.0135(3) Uani 1 1 d . . . . .
C33 C 0.15739(14) 0.26627(14) 0.52544(9) 0.0146(3) Uani 1 1 d . . . . .
C34 C 0.16436(14) 0.21415(14) 0.45345(9) 0.0141(3) Uani 1 1 d . . . . .
C14 C 0.30757(15) 0.76478(13) 0.13822(9) 0.0136(3) Uani 1 1 d . . . . .
C8 C 0.33115(14) 0.88786(14) -0.05235(9) 0.0137(3) Uani 1 1 d . . . . .
C41 C 0.16855(15) 0.20278(14) 0.66544(9) 0.0151(3) Uani 1 1 d . . . . .
C5 C 0.31026(14) 0.78817(14) 0.05743(9) 0.0132(3) Uani 1 1 d . . . . .
C32 C 0.17988(14) 0.19007(14) 0.58396(9) 0.0143(3) Uani 1 1 d . . . . .
C25 C 0.33504(16) 0.63406(14) -0.17737(9) 0.0188(4) Uani 1 1 d . . . . .
H25 H 0.263902 0.586796 -0.161180 0.023 Uiso 1 1 calc R U . . .
C40 C 0.19317(14) 0.08889(14) 0.54606(9) 0.0146(3) Uani 1 1 d . . . . .
C47 C 0.14187(15) 0.26656(14) 0.38129(9) 0.0154(3) Uani 1 1 d . . . . .
C13 C 0.30288(14) 0.89324(14) 0.02448(9) 0.0134(3) Uani 1 1 d . . . . .
C27 C 0.31253(16) 0.52093(14) 0.05036(9) 0.0174(3) Uani 1 1 d . . . . .
H27 H 0.237049 0.539763 0.064783 0.021 Uiso 1 1 calc R U . . .
C20 C 0.39373(15) 0.73889(14) -0.13763(9) 0.0147(3) Uani 1 1 d . . . . .
C46 C 0.26099(16) 0.27083(14) 0.71742(9) 0.0175(3) Uani 1 1 d . . . . .
H46 H 0.336390 0.308905 0.701410 0.021 Uiso 1 1 calc R U . . .
C15 C 0.41248(16) 0.81010(15) 0.18885(10) 0.0204(4) Uani 1 1 d . . . . .
H15 H 0.483830 0.855026 0.171515 0.024 Uiso 1 1 calc R U . . .
C19 C 0.20341(16) 0.70123(14) 0.16510(10) 0.0176(3) Uani 1 1 d . . . . .
H19 H 0.131239 0.671014 0.131358 0.021 Uiso 1 1 calc R U . . .
C52 C 0.22956(15) 0.35886(15) 0.35989(10) 0.0179(3) Uani 1 1 d . . . . .
H52 H 0.303324 0.389340 0.392179 0.022 Uiso 1 1 calc R U . . .
C10 C 0.34983(16) 1.08928(14) -0.05335(10) 0.0187(4) Uani 1 1 d . . . . .
H10A H 0.335628 1.148339 -0.087961 0.022 Uiso 1 1 calc R U . . .
H10B H 0.432752 1.117830 -0.025871 0.022 Uiso 1 1 calc R U . . .
C35 C 0.18577(14) 0.10388(14) 0.46587(9) 0.0144(3) Uani 1 1 d . . . . .
C45 C 0.24359(17) 0.28335(15) 0.79249(10) 0.0205(4) Uani 1 1 d . . . . .
H45 H 0.306503 0.330955 0.827234 0.025 Uiso 1 1 calc R U . . .
C48 C 0.03253(16) 0.22450(15) 0.33384(10) 0.0209(4) Uani 1 1 d . . . . .
H48 H -0.028860 0.162808 0.348149 0.025 Uiso 1 1 calc R U . . .
C24 C 0.38006(17) 0.59848(16) -0.24042(10) 0.0232(4) Uani 1 1 d . . . . .
H24 H 0.340051 0.526464 -0.266606 0.028 Uiso 1 1 calc R U . . .
C44 C 0.13466(17) 0.22652(16) 0.81668(10) 0.0236(4) Uani 1 1 d . . . . .
H44 H 0.121997 0.236281 0.867671 0.028 Uiso 1 1 calc R U . . .
C42 C 0.06075(16) 0.14336(15) 0.69087(10) 0.0203(4) Uani 1 1 d . . . . .
H42 H -0.001888 0.094356 0.656641 0.024 Uiso 1 1 calc R U . . .
C31 C 0.26477(17) 0.96370(15) -0.16890(10) 0.0228(4) Uani 1 1 d . . . . .
H31A H 0.274111 0.895284 -0.196908 0.034 Uiso 1 1 calc R U . . .
H31B H 0.287680 1.031314 -0.198228 0.034 Uiso 1 1 calc R U . . .
H31C H 0.179713 0.952222 -0.159598 0.034 Uiso 1 1 calc R U . . .
C38 C 0.17333(18) -0.10997(15) 0.51779(10) 0.0219(4) Uani 1 1 d . . . . .
H38A H 0.084212 -0.134608 0.502592 0.026 Uiso 1 1 calc R U . . .
H38B H 0.199501 -0.176685 0.538402 0.026 Uiso 1 1 calc R U . . .
C18 C 0.20406(17) 0.68159(15) 0.24084(10) 0.0229(4) Uani 1 1 d . . . . .
H18 H 0.132379 0.638225 0.258654 0.028 Uiso 1 1 calc R U . . .
C51 C 0.20988(17) 0.40658(16) 0.29174(10) 0.0235(4) Uani 1 1 d . . . . .
H51 H 0.270446 0.468984 0.277420 0.028 Uiso 1 1 calc R U . . .
C54 C 0.16088(16) 0.45373(14) 0.59488(10) 0.0195(4) Uani 1 1 d . . . . .
H54 H 0.232202 0.436118 0.625341 0.023 Uiso 1 1 calc R U . . .
C43 C 0.04461(17) 0.15553(17) 0.76603(10) 0.0250(4) Uani 1 1 d . . . . .
H43 H -0.029093 0.114639 0.782804 0.030 Uiso 1 1 calc R U . . .
C11 C 0.25766(16) 1.07419(15) 0.00241(10) 0.0198(4) Uani 1 1 d . . . . .
H11A H 0.262525 1.149588 0.028719 0.024 Uiso 1 1 calc R U . . .
H11B H 0.174390 1.044977 -0.024466 0.024 Uiso 1 1 calc R U . . .
C50 C 0.10248(18) 0.36350(17) 0.24477(10) 0.0259(4) Uani 1 1 d . . . . .
H50 H 0.089444 0.395948 0.198029 0.031 Uiso 1 1 calc R U . . .
C23 C 0.48242(18) 0.66667(17) -0.26552(10) 0.0262(4) Uani 1 1 d . . . . .
H23 H 0.512208 0.642531 -0.309124 0.031 Uiso 1 1 calc R U . . .
C58 C 0.24722(17) 0.05152(16) 0.34628(10) 0.0227(4) Uani 1 1 d . . . . .
H58A H 0.202886 0.101167 0.319244 0.034 Uiso 1 1 calc R U . . .
H58B H 0.243075 -0.017504 0.314038 0.034 Uiso 1 1 calc R U . . .
H58C H 0.332608 0.093755 0.359918 0.034 Uiso 1 1 calc R U . . .
C17 C 0.30887(19) 0.72500(16) 0.29052(10) 0.0261(4) Uani 1 1 d . . . . .
H17 H 0.309474 0.710488 0.342204 0.031 Uiso 1 1 calc R U . . .
C30 C 0.20242(17) 0.97974(16) 0.11609(10) 0.0224(4) Uani 1 1 d . . . . .
H30A H 0.121007 0.933515 0.095656 0.034 Uiso 1 1 calc R U . . .
H30B H 0.197074 1.056131 0.134528 0.034 Uiso 1 1 calc R U . . .
H30C H 0.235434 0.941124 0.157595 0.034 Uiso 1 1 calc R U . . .
C37 C 0.23670(17) -0.07547(15) 0.44903(10) 0.0221(4) Uani 1 1 d . . . . .
H37A H 0.325836 -0.049151 0.463810 0.026 Uiso 1 1 calc R U . . .
H37B H 0.220478 -0.142925 0.412387 0.026 Uiso 1 1 calc R U . . .
C21 C 0.49723(17) 0.80674(16) -0.16290(10) 0.0240(4) Uani 1 1 d . . . . .
H21 H 0.538278 0.878376 -0.136573 0.029 Uiso 1 1 calc R U . . .
C64 C 0.45793(17) 0.19402(16) 0.49915(11) 0.0250(4) Uani 1 1 d . . . . .
C4 C 0.09101(16) 0.61121(15) -0.06320(10) 0.0203(4) Uani 1 1 d . . . . .
C16 C 0.41240(18) 0.78939(17) 0.26475(10) 0.0261(4) Uani 1 1 d . . . . .
H16 H 0.484032 0.819779 0.298914 0.031 Uiso 1 1 calc R U . . .
C29 C 0.27557(18) 0.41001(15) -0.00014(11) 0.0266(4) Uani 1 1 d . . . . .
H29A H 0.223394 0.420731 -0.045069 0.040 Uiso 1 1 calc R U . . .
H29B H 0.230846 0.347212 0.027124 0.040 Uiso 1 1 calc R U . . .
H29C H 0.348688 0.390663 -0.014995 0.040 Uiso 1 1 calc R U . . .
C57 C 0.30667(17) -0.01191(16) 0.63079(10) 0.0236(4) Uani 1 1 d . . . . .
H57A H 0.379879 0.004245 0.605106 0.035 Uiso 1 1 calc R U . . .
H57B H 0.297293 -0.086454 0.653185 0.035 Uiso 1 1 calc R U . . .
H57C H 0.314432 0.049006 0.670345 0.035 Uiso 1 1 calc R U . . .
C62 C 0.04757(17) 0.80793(16) -0.05470(11) 0.0234(4) Uani 1 1 d . . . . .
C28 C 0.39175(19) 0.50688(17) 0.12161(10) 0.0269(4) Uani 1 1 d . . . . .
H28A H 0.467385 0.490868 0.108451 0.040 Uiso 1 1 calc R U . . .
H28B H 0.347746 0.442637 0.148068 0.040 Uiso 1 1 calc R U . . .
H28C H 0.411134 0.578081 0.154200 0.040 Uiso 1 1 calc R U . . .
C49 C 0.01374(18) 0.27300(17) 0.26577(10) 0.0268(4) Uani 1 1 d . . . . .
H49 H -0.060320 0.243914 0.233504 0.032 Uiso 1 1 calc R U . . .
C56 C 0.0615(2) 0.45078(19) 0.64508(12) 0.0334(5) Uani 1 1 d . . . . .
H56A H -0.007978 0.470866 0.616635 0.050 Uiso 1 1 calc R U . . .
H56B H 0.093211 0.506434 0.688385 0.050 Uiso 1 1 calc R U . . .
H56C H 0.035189 0.373124 0.662603 0.050 Uiso 1 1 calc R U . . .
C60 C 0.42053(16) 0.37117(16) 0.56069(11) 0.0239(4) Uani 1 1 d . . . . .
C55 C 0.2030(2) 0.57207(16) 0.56424(12) 0.0342(5) Uani 1 1 d . . . . .
H55A H 0.270366 0.572206 0.534742 0.051 Uiso 1 1 calc R U . . .
H55B H 0.230637 0.630912 0.606125 0.051 Uiso 1 1 calc R U . . .
H55C H 0.135166 0.589137 0.532179 0.051 Uiso 1 1 calc R U . . .
C22 C 0.54098(19) 0.77066(18) -0.22624(11) 0.0306(4) Uani 1 1 d . . . . .
H22 H 0.611836 0.817783 -0.242834 0.037 Uiso 1 1 calc R U . . .
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'
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
C6 Co1 C7 40.49(6) . . ?
C6 Co1 C8 65.58(6) . . ?
C6 Co1 C5 39.86(6) . . ?
C6 Co1 C13 65.70(6) . . ?
C7 Co1 C8 38.72(6) . . ?
C7 Co1 C5 68.02(6) . . ?
C7 Co1 C13 66.64(6) . . ?
C5 Co1 C8 66.65(6) . . ?
C13 Co1 C8 39.80(6) . . ?
C13 Co1 C5 39.28(6) . . ?
C4 Co1 C6 98.32(7) . . ?
C4 Co1 C7 110.17(7) . . ?
C4 Co1 C8 146.68(8) . . ?
C4 Co1 C5 120.30(7) . . ?
C4 Co1 C13 159.57(7) . . ?
C62 Co1 C6 167.30(8) . . ?
C62 Co1 C7 138.93(8) . . ?
C62 Co1 C8 107.08(7) . . ?
C62 Co1 C5 128.43(8) . . ?
C62 Co1 C13 101.90(7) . . ?
C62 Co1 C4 93.09(8) . . ?
C33 Co2 C34 39.50(6) . . ?
C33 Co2 C40 65.47(6) . . ?
C33 Co2 C35 65.34(6) . . ?
C34 Co2 C40 66.20(6) . . ?
C34 Co2 C35 38.89(6) . . ?
C32 Co2 C33 40.55(6) . . ?
C32 Co2 C34 67.89(6) . . ?
C32 Co2 C40 39.04(6) . . ?
C32 Co2 C35 66.87(6) . . ?
C40 Co2 C35 39.71(6) . . ?
C64 Co2 C33 163.89(8) . . ?
C64 Co2 C34 124.41(8) . . ?
C64 Co2 C32 144.48(8) . . ?
C64 Co2 C40 110.52(8) . . ?
C64 Co2 C35 101.22(8) . . ?
C64 Co2 C60 92.14(9) . . ?
C60 Co2 C33 99.16(8) . . ?
C60 Co2 C34 122.46(8) . . ?
C60 Co2 C32 108.79(7) . . ?
C60 Co2 C40 145.04(8) . . ?
C60 Co2 C35 161.34(8) . . ?
C8 N9 C10 111.64(13) . . ?
C8 N9 C31 116.43(13) . . ?
C31 N9 C10 115.42(13) . . ?
C6 N26 H26 118.5 . . ?
C6 N26 C27 123.06(13) . . ?
C27 N26 H26 118.5 . . ?
C35 N36 C58 117.86(14) . . ?
C35 N36 C37 113.25(13) . . ?
C58 N36 C37 112.19(14) . . ?
C33 N53 H53 118.1 . . ?
C33 N53 C54 123.86(14) . . ?
C54 N53 H53 118.1 . . ?
C40 N39 C38 110.94(13) . . ?
C40 N39 C57 116.33(14) . . ?
C57 N39 C38 114.44(14) . . ?
C13 N12 C11 113.13(13) . . ?
C13 N12 C30 118.27(13) . . ?
C30 N12 C11 112.88(13) . . ?
N26 C6 Co1 131.88(11) . . ?
N26 C6 C7 121.92(14) . . ?
N26 C6 C5 127.98(15) . . ?
C7 C6 Co1 69.95(9) . . ?
C5 C6 Co1 70.95(9) . . ?
C5 C6 C7 109.58(14) . . ?
C6 C7 Co1 69.55(9) . . ?
C6 C7 C20 125.41(14) . . ?
C8 C7 Co1 72.17(9) . . ?
C8 C7 C6 106.76(14) . . ?
C8 C7 C20 127.15(15) . . ?
C20 C7 Co1 130.58(11) . . ?
N53 C33 Co2 132.30(12) . . ?
N53 C33 C34 120.89(14) . . ?
N53 C33 C32 128.98(15) . . ?
C34 C33 Co2 71.08(9) . . ?
C34 C33 C32 109.61(14) . . ?
C32 C33 Co2 69.45(9) . . ?
C33 C34 Co2 69.43(9) . . ?
C33 C34 C47 123.84(15) . . ?
C47 C34 Co2 128.48(11) . . ?
C35 C34 Co2 70.94(9) . . ?
C35 C34 C33 106.94(14) . . ?
C35 C34 C47 129.02(15) . . ?
C15 C14 C5 118.90(15) . . ?
C19 C14 C5 122.11(15) . . ?
C19 C14 C15 118.98(15) . . ?
N9 C8 Co1 130.92(11) . . ?
N9 C8 C7 128.47(15) . . ?
N9 C8 C13 122.93(14) . . ?
C7 C8 Co1 69.11(9) . . ?
C7 C8 C13 108.44(14) . . ?
C13 C8 Co1 69.23(9) . . ?
C46 C41 C32 123.01(15) . . ?
C42 C41 C32 118.30(15) . . ?
C42 C41 C46 118.69(15) . . ?
C6 C5 Co1 69.19(9) . . ?
C6 C5 C14 126.54(14) . . ?
C14 C5 Co1 133.13(11) . . ?
C13 C5 Co1 70.30(9) . . ?
C13 C5 C6 106.05(14) . . ?
C13 C5 C14 126.57(14) . . ?
C33 C32 Co2 70.00(9) . . ?
C33 C32 C41 128.21(15) . . ?
C41 C32 Co2 131.25(12) . . ?
C40 C32 Co2 71.81(9) . . ?
C40 C32 C33 105.93(14) . . ?
C40 C32 C41 124.95(14) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C20 120.37(16) . . ?
N39 C40 Co2 131.57(12) . . ?
N39 C40 C32 127.66(15) . . ?
N39 C40 C35 122.93(14) . . ?
C32 C40 Co2 69.14(9) . . ?
C32 C40 C35 109.12(14) . . ?
C35 C40 Co2 70.31(9) . . ?
C52 C47 C34 120.35(15) . . ?
C52 C47 C48 118.98(15) . . ?
C48 C47 C34 120.67(15) . . ?
N12 C13 Co1 128.42(12) . . ?
N12 C13 C8 121.63(14) . . ?
N12 C13 C5 129.12(14) . . ?
C8 C13 Co1 70.97(9) . . ?
C5 C13 Co1 70.42(9) . . ?
C5 C13 C8 109.07(14) . . ?
N26 C27 H27 108.5 . . ?
N26 C27 C29 108.77(14) . . ?
N26 C27 C28 111.39(14) . . ?
C29 C27 H27 108.5 . . ?
C29 C27 C28 111.02(15) . . ?
C28 C27 H27 108.5 . . ?
C25 C20 C7 122.27(15) . . ?
C21 C20 C7 119.11(15) . . ?
C21 C20 C25 118.60(15) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.57(16) . . ?
C45 C46 H46 119.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.04(17) . . ?
C16 C15 H15 120.0 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.54(16) . . ?
C18 C19 H19 119.7 . . ?
C47 C52 H52 119.7 . . ?
C51 C52 C47 120.51(16) . . ?
C51 C52 H52 119.7 . . ?
N9 C10 H10A 109.0 . . ?
N9 C10 H10B 109.0 . . ?
N9 C10 C11 112.74(14) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
N36 C35 Co2 128.47(12) . . ?
N36 C35 C34 129.57(15) . . ?
N36 C35 C40 122.03(15) . . ?
C34 C35 Co2 70.17(9) . . ?
C34 C35 C40 108.28(14) . . ?
C40 C35 Co2 69.98(9) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.16(16) . . ?
C44 C45 H45 119.9 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.01(17) . . ?
C49 C48 H48 120.0 . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.73(17) . . ?
C23 C24 H24 119.6 . . ?
C45 C44 H44 120.2 . . ?
C43 C44 C45 119.51(16) . . ?
C43 C44 H44 120.2 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.29(16) . . ?
C43 C42 H42 119.9 . . ?
N9 C31 H31A 109.5 . . ?
N9 C31 H31B 109.5 . . ?
N9 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N39 C38 H38A 109.1 . . ?
N39 C38 H38B 109.1 . . ?
N39 C38 C37 112.64(14) . . ?
H38A C38 H38B 107.8 . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.22(17) . . ?
C17 C18 H18 119.9 . . ?
C52 C51 H51 119.9 . . ?
C50 C51 C52 120.14(17) . . ?
C50 C51 H51 119.9 . . ?
N53 C54 H54 108.4 . . ?
N53 C54 C56 111.10(15) . . ?
N53 C54 C55 108.84(15) . . ?
C56 C54 H54 108.4 . . ?
C56 C54 C55 111.72(16) . . ?
C55 C54 H54 108.4 . . ?
C44 C43 C42 120.71(17) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
N12 C11 C10 109.82(14) . . ?
N12 C11 H11A 109.7 . . ?
N12 C11 H11B 109.7 . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C51 C50 H50 120.0 . . ?
C51 C50 C49 120.01(17) . . ?
C49 C50 H50 120.0 . . ?
C24 C23 H23 120.5 . . ?
C24 C23 C22 119.09(17) . . ?
C22 C23 H23 120.5 . . ?
N36 C58 H58A 109.5 . . ?
N36 C58 H58B 109.5 . . ?
N36 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.83(17) . . ?
C16 C17 H17 120.1 . . ?
N12 C30 H30A 109.5 . . ?
N12 C30 H30B 109.5 . . ?
N12 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N36 C37 C38 109.82(14) . . ?
N36 C37 H37A 109.7 . . ?
N36 C37 H37B 109.7 . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.54(17) . . ?
C22 C21 H21 119.7 . . ?
O63 C64 Co2 174.00(18) . . ?
O3 C4 Co1 177.38(16) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.38(17) . . ?
C17 C16 H16 119.8 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N39 C57 H57A 109.5 . . ?
N39 C57 H57B 109.5 . . ?
N39 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O61 C62 Co1 175.57(17) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.33(17) . . ?
C50 C49 H49 119.8 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O59 C60 Co2 177.61(19) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C23 C22 C21 120.66(18) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
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
Co1 C6 2.1017(16) . ?
Co1 C7 2.1071(16) . ?
Co1 C8 2.1470(16) . ?
Co1 C5 2.1251(16) . ?
Co1 C13 2.1236(16) . ?
Co1 C4 1.7428(18) . ?
Co1 C62 1.7394(19) . ?
Co2 C33 2.1096(16) . ?
Co2 C34 2.1315(16) . ?
Co2 C32 2.1020(16) . ?
Co2 C40 2.1371(16) . ?
Co2 C35 2.1416(16) . ?
Co2 C64 1.7380(19) . ?
Co2 C60 1.7425(19) . ?
O3 C4 1.155(2) . ?
N9 C8 1.400(2) . ?
N9 C10 1.466(2) . ?
N9 C31 1.459(2) . ?
N26 H26 0.8800 . ?
N26 C6 1.380(2) . ?
N26 C27 1.482(2) . ?
N36 C35 1.383(2) . ?
N36 C58 1.463(2) . ?
N36 C37 1.464(2) . ?
N53 H53 0.8800 . ?
N53 C33 1.379(2) . ?
N53 C54 1.473(2) . ?
O59 C60 1.154(2) . ?
N39 C40 1.403(2) . ?
N39 C38 1.470(2) . ?
N39 C57 1.460(2) . ?
N12 C13 1.388(2) . ?
N12 C11 1.470(2) . ?
N12 C30 1.457(2) . ?
O61 C62 1.157(2) . ?
O63 C64 1.159(2) . ?
C6 C7 1.456(2) . ?
C6 C5 1.441(2) . ?
C7 C8 1.411(2) . ?
C7 C20 1.481(2) . ?
C33 C34 1.433(2) . ?
C33 C32 1.460(2) . ?
C34 C47 1.485(2) . ?
C34 C35 1.423(2) . ?
C14 C5 1.490(2) . ?
C14 C15 1.398(2) . ?
C14 C19 1.391(2) . ?
C8 C13 1.454(2) . ?
C41 C32 1.488(2) . ?
C41 C46 1.396(2) . ?
C41 C42 1.395(2) . ?
C5 C13 1.428(2) . ?
C32 C40 1.417(2) . ?
C25 H25 0.9500 . ?
C25 C20 1.396(2) . ?
C25 C24 1.388(2) . ?
C40 C35 1.453(2) . ?
C47 C52 1.394(2) . ?
C47 C48 1.400(2) . ?
C27 H27 1.0000 . ?
C27 C29 1.522(2) . ?
C27 C28 1.522(2) . ?
C20 C21 1.391(2) . ?
C46 H46 0.9500 . ?
C46 C45 1.392(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.388(2) . ?
C52 H52 0.9500 . ?
C52 C51 1.389(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.515(2) . ?
C45 H45 0.9500 . ?
C45 C44 1.387(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.382(3) . ?
C44 H44 0.9500 . ?
C44 C43 1.382(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.519(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.385(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.381(3) . ?
C54 H54 1.0000 . ?
C54 C56 1.519(3) . ?
C54 C55 1.525(2) . ?
C43 H43 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C50 H50 0.9500 . ?
C50 C49 1.385(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.385(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.380(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C22 1.387(3) . ?
C16 H16 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C49 H49 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C22 H22 0.9500 . ?
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
_geom_torsion_publ_flag
Co1 C6 C7 C8 63.03(11) . . . . ?
Co1 C6 C7 C20 -125.93(16) . . . . ?
Co1 C6 C5 C14 128.95(16) . . . . ?
Co1 C6 C5 C13 -61.02(11) . . . . ?
Co1 C7 C8 N9 -126.31(17) . . . . ?
Co1 C7 C8 C13 58.17(11) . . . . ?
Co1 C7 C20 C25 -32.6(2) . . . . ?
Co1 C7 C20 C21 149.00(14) . . . . ?
Co1 C8 C13 N12 -124.03(15) . . . . ?
Co1 C8 C13 C5 60.37(11) . . . . ?
Co1 C5 C13 N12 124.12(17) . . . . ?
Co1 C5 C13 C8 -60.71(11) . . . . ?
Co2 C33 C34 C47 -123.27(16) . . . . ?
Co2 C33 C34 C35 61.38(11) . . . . ?
Co2 C33 C32 C41 127.33(17) . . . . ?
Co2 C33 C32 C40 -63.30(11) . . . . ?
Co2 C34 C47 C52 -13.9(2) . . . . ?
Co2 C34 C47 C48 166.30(13) . . . . ?
Co2 C34 C35 N36 -124.05(18) . . . . ?
Co2 C34 C35 C40 59.83(11) . . . . ?
Co2 C32 C40 N39 127.07(17) . . . . ?
Co2 C32 C40 C35 -59.09(11) . . . . ?
Co2 C40 C35 N36 123.58(15) . . . . ?
Co2 C40 C35 C34 -59.95(11) . . . . ?
N9 C8 C13 Co1 126.09(15) . . . . ?
N9 C8 C13 N12 2.1(2) . . . . ?
N9 C8 C13 C5 -173.54(14) . . . . ?
N9 C10 C11 N12 62.41(18) . . . . ?
N26 C6 C7 Co1 127.58(15) . . . . ?
N26 C6 C7 C8 -169.39(14) . . . . ?
N26 C6 C7 C20 1.6(2) . . . . ?
N26 C6 C5 Co1 -128.78(17) . . . . ?
N26 C6 C5 C14 0.2(3) . . . . ?
N26 C6 C5 C13 170.20(15) . . . . ?
N53 C33 C34 Co2 128.61(15) . . . . ?
N53 C33 C34 C47 5.3(2) . . . . ?
N53 C33 C34 C35 -170.02(14) . . . . ?
N53 C33 C32 Co2 -128.40(17) . . . . ?
N53 C33 C32 C41 -1.1(3) . . . . ?
N53 C33 C32 C40 168.29(16) . . . . ?
N39 C40 C35 Co2 -127.44(16) . . . . ?
N39 C40 C35 N36 -3.9(2) . . . . ?
N39 C40 C35 C34 172.61(15) . . . . ?
N39 C38 C37 N36 -63.03(19) . . . . ?
C6 N26 C27 C29 126.18(16) . . . . ?
C6 N26 C27 C28 -111.14(17) . . . . ?
C6 C7 C8 Co1 -61.31(10) . . . . ?
C6 C7 C8 N9 172.38(15) . . . . ?
C6 C7 C8 C13 -3.14(17) . . . . ?
C6 C7 C20 C25 59.9(2) . . . . ?
C6 C7 C20 C21 -118.44(19) . . . . ?
C6 C5 C13 Co1 60.29(11) . . . . ?
C6 C5 C13 N12 -175.59(16) . . . . ?
C6 C5 C13 C8 -0.42(18) . . . . ?
C7 C6 C5 Co1 59.49(11) . . . . ?
C7 C6 C5 C14 -171.56(15) . . . . ?
C7 C6 C5 C13 -1.53(18) . . . . ?
C7 C8 C13 Co1 -58.10(11) . . . . ?
C7 C8 C13 N12 177.88(14) . . . . ?
C7 C8 C13 C5 2.28(18) . . . . ?
C7 C20 C21 C22 178.39(18) . . . . ?
C33 N53 C54 C56 -107.11(19) . . . . ?
C33 N53 C54 C55 129.46(18) . . . . ?
C33 C34 C47 C52 75.7(2) . . . . ?
C33 C34 C47 C48 -104.1(2) . . . . ?
C33 C34 C35 Co2 -60.40(11) . . . . ?
C33 C34 C35 N36 175.55(16) . . . . ?
C33 C34 C35 C40 -0.56(18) . . . . ?
C33 C32 C40 Co2 62.09(11) . . . . ?
C33 C32 C40 N39 -170.84(16) . . . . ?
C33 C32 C40 C35 3.00(18) . . . . ?
C34 C33 C32 Co2 59.91(11) . . . . ?
C34 C33 C32 C41 -172.76(16) . . . . ?
C34 C33 C32 C40 -3.39(18) . . . . ?
C34 C47 C52 C51 178.69(16) . . . . ?
C34 C47 C48 C49 -178.76(16) . . . . ?
C14 C5 C13 Co1 -129.68(16) . . . . ?
C14 C5 C13 N12 -5.6(3) . . . . ?
C14 C5 C13 C8 169.60(15) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C14 C19 C18 C17 -0.2(3) . . . . ?
C8 N9 C10 C11 -43.35(19) . . . . ?
C8 C7 C20 C25 -130.84(18) . . . . ?
C8 C7 C20 C21 50.8(2) . . . . ?
C41 C32 C40 Co2 -128.10(16) . . . . ?
C41 C32 C40 N39 -1.0(3) . . . . ?
C41 C32 C40 C35 172.81(15) . . . . ?
C41 C46 C45 C44 1.1(3) . . . . ?
C41 C42 C43 C44 0.1(3) . . . . ?
C5 C6 C7 Co1 -60.09(11) . . . . ?
C5 C6 C7 C8 2.94(18) . . . . ?
C5 C6 C7 C20 173.97(15) . . . . ?
C5 C14 C15 C16 -179.93(16) . . . . ?
C5 C14 C19 C18 -179.70(15) . . . . ?
C32 C33 C34 Co2 -58.92(11) . . . . ?
C32 C33 C34 C47 177.81(15) . . . . ?
C32 C33 C34 C35 2.45(18) . . . . ?
C32 C41 C46 C45 177.37(15) . . . . ?
C32 C41 C42 C43 -177.95(16) . . . . ?
C32 C40 C35 Co2 58.38(11) . . . . ?
C32 C40 C35 N36 -178.04(14) . . . . ?
C32 C40 C35 C34 -1.57(18) . . . . ?
C25 C20 C21 C22 -0.1(3) . . . . ?
C25 C24 C23 C22 0.9(3) . . . . ?
C40 N39 C38 C37 44.0(2) . . . . ?
C47 C34 C35 Co2 124.57(17) . . . . ?
C47 C34 C35 N36 0.5(3) . . . . ?
C47 C34 C35 C40 -175.60(16) . . . . ?
C47 C52 C51 C50 0.6(3) . . . . ?
C47 C48 C49 C50 -0.5(3) . . . . ?
C13 N12 C11 C10 -46.45(19) . . . . ?
C27 N26 C6 Co1 -53.6(2) . . . . ?
C27 N26 C6 C7 -144.53(15) . . . . ?
C27 N26 C6 C5 44.7(2) . . . . ?
C20 C7 C8 Co1 127.86(17) . . . . ?
C20 C7 C8 N9 1.5(3) . . . . ?
C20 C7 C8 C13 -173.97(15) . . . . ?
C20 C25 C24 C23 -0.9(3) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C46 C41 C32 Co2 12.6(2) . . . . ?
C46 C41 C32 C33 -83.8(2) . . . . ?
C46 C41 C32 C40 108.7(2) . . . . ?
C46 C41 C42 C43 2.4(3) . . . . ?
C46 C45 C44 C43 1.3(3) . . . . ?
C15 C14 C5 Co1 -173.83(13) . . . . ?
C15 C14 C5 C6 91.1(2) . . . . ?
C15 C14 C5 C13 -76.9(2) . . . . ?
C15 C14 C19 C18 -1.0(2) . . . . ?
C19 C14 C5 Co1 4.9(2) . . . . ?
C19 C14 C5 C6 -90.2(2) . . . . ?
C19 C14 C5 C13 101.8(2) . . . . ?
C19 C14 C15 C16 1.3(3) . . . . ?
C19 C18 C17 C16 0.9(3) . . . . ?
C52 C47 C48 C49 1.4(3) . . . . ?
C52 C51 C50 C49 0.4(3) . . . . ?
C10 N9 C8 Co1 102.07(16) . . . . ?
C10 N9 C8 C7 -162.99(16) . . . . ?
C10 N9 C8 C13 11.9(2) . . . . ?
C35 N36 C37 C38 45.51(19) . . . . ?
C35 C34 C47 C52 -110.0(2) . . . . ?
C35 C34 C47 C48 70.1(2) . . . . ?
C45 C44 C43 C42 -1.9(3) . . . . ?
C48 C47 C52 C51 -1.5(3) . . . . ?
C24 C25 C20 C7 -177.95(16) . . . . ?
C24 C25 C20 C21 0.4(3) . . . . ?
C24 C23 C22 C21 -0.6(3) . . . . ?
C42 C41 C32 Co2 -167.09(13) . . . . ?
C42 C41 C32 C33 96.5(2) . . . . ?
C42 C41 C32 C40 -71.0(2) . . . . ?
C42 C41 C46 C45 -3.0(2) . . . . ?
C31 N9 C8 Co1 -33.4(2) . . . . ?
C31 N9 C8 C7 61.5(2) . . . . ?
C31 N9 C8 C13 -123.54(17) . . . . ?
C31 N9 C10 C11 92.60(17) . . . . ?
C38 N39 C40 Co2 -103.85(16) . . . . ?
C38 N39 C40 C32 161.38(16) . . . . ?
C38 N39 C40 C35 -11.7(2) . . . . ?
C18 C17 C16 C15 -0.6(3) . . . . ?
C51 C50 C49 C48 -0.5(3) . . . . ?
C54 N53 C33 Co2 -57.7(2) . . . . ?
C54 N53 C33 C34 -149.60(16) . . . . ?
C54 N53 C33 C32 39.5(3) . . . . ?
C11 N12 C13 Co1 -73.58(18) . . . . ?
C11 N12 C13 C8 16.4(2) . . . . ?
C11 N12 C13 C5 -168.95(16) . . . . ?
C58 N36 C35 Co2 -59.3(2) . . . . ?
C58 N36 C35 C34 36.1(2) . . . . ?
C58 N36 C35 C40 -148.22(16) . . . . ?
C58 N36 C37 C38 -178.07(14) . . . . ?
C30 N12 C13 Co1 61.6(2) . . . . ?
C30 N12 C13 C8 151.63(15) . . . . ?
C30 N12 C13 C5 -33.7(2) . . . . ?
C30 N12 C11 C10 175.88(14) . . . . ?
C37 N36 C35 Co2 74.49(18) . . . . ?
C37 N36 C35 C34 169.92(16) . . . . ?
C37 N36 C35 C40 -14.4(2) . . . . ?
C57 N39 C40 Co2 29.3(2) . . . . ?
C57 N39 C40 C32 -65.5(2) . . . . ?
C57 N39 C40 C35 121.45(17) . . . . ?
C57 N39 C38 C37 -90.04(18) . . . . ?
