#------------------------------------------------------------------------------
#$Date: 2020-06-05 14:00:49 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/41/7704151.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_7704151
loop_
_publ_author_name
'Kozsup, Máté'
'Keogan, Donal M.'
'Fitzgerald-Hughes, Deirdre'
'Enyedy, Éva A'
'Twamley, Brendan'
'Buglyó, Péter'
'Griffith, Darren M.'
_publ_section_title
;
 Synthesis and characterisation of Co(iii) complexes of N-formyl
 hydroxylamines and antibacterial activity of a Co(iii) peptide
 deformylase inhibitor complex.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6980
_journal_page_last               6988
_journal_paper_doi               10.1039/d0dt01123a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '5(H2 O), 2(Cl), C25 H24 Co N5 O2'
_chemical_formula_sum            'C25 H34 Cl2 Co N5 O7'
_chemical_formula_weight         646.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-24 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.564(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2195(12)
_cell_length_b                   13.7845(11)
_cell_length_c                   14.5792(13)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.70
_cell_volume                     2946.5(4)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2016)'
_computing_data_collection       'APEX 3 (Bruker, 2017) '
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 5.12
_diffrn_detector_type            'Bruker PHOTON 50'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_detector       'Bruker PHOTON 50'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13118
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_min         2.860
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.745553
_exptl_absorpt_correction_T_min  0.658290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 47479 reflections, Rint = 0.0701
 (21198 with I > 3sig(I), Rint = 0.0547)
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.295
_refine_diff_density_min         -2.060
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         13118
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0697
_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)+(0.0586P)²+17.6837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10966
_reflns_number_total             13118
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01123a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7704149--7704151.cif.'
_cod_database_code               7704151
_shelx_shelxl_version_number     2016/6
_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   0.938
_shelx_estimated_absorpt_t_min   0.764
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8304(15)
 0.1696(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Cl2D \\sim Cl2B \\sim Cl2C \\sim Cl2A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
Cl2B \\sim Cl2C \\sim Cl2A \\sim Cl2D: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 1*[Sof(Cl2D)]+1*[Sof(Cl2B)]+1*[Sof(Cl2C)]+1*[Sof(Cl2A)]=1 with esd of 0.001
5.a Riding coordinates:
 O5(H5A,H5B), O1(H1A,H1B), O4(H4A,H4B), O3(H3A,H3B), O2(H2A,H2B)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C24(H24), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32)
;
_olex2_exptl_crystal_mounting_method 'mounted in oil on a MiTeGen microloop'
_olex2_submission_original_sample_id KMD9
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O5 O 0.9099(2) 0.1254(3) 0.2435(3) 0.0350(10) Uani 1 1 d . . . . .
H5A H 0.949434 0.118454 0.210600 0.053 Uiso 1 1 d R . . . .
H5B H 0.872854 0.076544 0.226690 0.053 Uiso 1 1 d R . . . .
Cl1 Cl 0.39506(8) 0.48018(8) 0.33169(8) 0.0188(2) Uani 1 1 d . . . . .
Co1 Co 0.68617(4) 0.39409(4) 0.18955(4) 0.01390(15) Uani 1 1 d . . . . .
N1 N 0.6869(3) 0.3917(3) 0.3206(3) 0.0133(7) Uani 1 1 d . . . . .
C2 C 0.6161(3) 0.4072(4) 0.3572(3) 0.0194(10) Uani 1 1 d . . . . .
H2 H 0.557574 0.419861 0.315553 0.023 Uiso 1 1 calc R . . . .
C3 C 0.6267(4) 0.4052(4) 0.4548(4) 0.0229(10) Uani 1 1 d . . . . .
H3 H 0.575714 0.415461 0.479474 0.027 Uiso 1 1 calc R . . . .
C4 C 0.7114(4) 0.3882(3) 0.5153(3) 0.0206(10) Uani 1 1 d . . . . .
H4 H 0.719533 0.388506 0.582193 0.025 Uiso 1 1 calc R . . . .
C5 C 0.7856(4) 0.3705(4) 0.4781(4) 0.0228(10) Uani 1 1 d . . . . .
H5 H 0.844369 0.356936 0.518847 0.027 Uiso 1 1 calc R . . . .
C6 C 0.7707(3) 0.3732(4) 0.3802(3) 0.0192(10) Uani 1 1 d . . . . .
C7 C 0.8430(3) 0.3529(4) 0.3298(3) 0.0207(10) Uani 1 1 d . . . . .
H7A H 0.903098 0.375517 0.368961 0.025 Uiso 1 1 calc R . . . .
H7B H 0.846849 0.282288 0.319010 0.025 Uiso 1 1 calc R . . . .
N8 N 0.6816(3) 0.5317(3) 0.1887(3) 0.0164(7) Uani 1 1 d . . . . .
C9 C 0.6041(3) 0.5840(3) 0.1608(4) 0.0222(10) Uani 1 1 d . . . . .
H9 H 0.547150 0.551351 0.141435 0.027 Uiso 1 1 calc R . . . .
C10 C 0.6062(4) 0.6833(4) 0.1600(4) 0.0286(11) Uani 1 1 d . . . . .
H10 H 0.551101 0.719347 0.140021 0.034 Uiso 1 1 calc R . . . .
C11 C 0.6890(4) 0.7306(4) 0.1885(5) 0.0332(12) Uani 1 1 d . . . . .
H11 H 0.691449 0.799442 0.188001 0.040 Uiso 1 1 calc R . . . .
C12 C 0.7683(4) 0.6768(4) 0.2177(4) 0.0285(11) Uani 1 1 d . . . . .
H12 H 0.825842 0.708217 0.237762 0.034 Uiso 1 1 calc R . . . .
C13 C 0.7627(3) 0.5764(4) 0.2173(4) 0.0203(9) Uani 1 1 d . . . . .
C14 C 0.8434(4) 0.5111(4) 0.2498(4) 0.0288(12) Uani 1 1 d . . . . .
H14A H 0.873048 0.523382 0.317960 0.035 Uiso 1 1 calc R . . . .
H14B H 0.888186 0.526192 0.213491 0.035 Uiso 1 1 calc R . . . .
N15 N 0.7084(3) 0.3935(4) 0.0649(3) 0.0245(9) Uani 1 1 d . . . . .
C16 C 0.6449(4) 0.4054(4) -0.0181(3) 0.0227(10) Uani 1 1 d . . . . .
H16 H 0.582983 0.414091 -0.018119 0.027 Uiso 1 1 calc R . . . .
C17 C 0.6677(4) 0.4052(4) -0.1033(4) 0.0288(12) Uani 1 1 d . . . . .
H17 H 0.622193 0.413531 -0.161779 0.035 Uiso 1 1 calc R . . . .
C18 C 0.7588(4) 0.3927(4) -0.1024(4) 0.0305(12) Uani 1 1 d . . . . .
H18 H 0.776412 0.393278 -0.160144 0.037 Uiso 1 1 calc R . . . .
C19 C 0.8233(4) 0.3794(4) -0.0161(4) 0.0286(12) Uani 1 1 d . . . . .
H19 H 0.885643 0.370323 -0.014034 0.034 Uiso 1 1 calc R . . . .
C20 C 0.7957(4) 0.3796(4) 0.0679(4) 0.0226(10) Uani 1 1 d . . . . .
C21 C 0.8576(3) 0.3588(4) 0.1648(3) 0.0243(11) Uani 1 1 d . . . . .
H21A H 0.862781 0.287870 0.175801 0.029 Uiso 1 1 calc R . . . .
H21B H 0.919222 0.385111 0.169987 0.029 Uiso 1 1 calc R . . . .
N22 N 0.8174(3) 0.4057(3) 0.2364(3) 0.0175(8) Uani 1 1 d . . . . .
O23 O 0.6868(2) 0.2562(2) 0.1909(2) 0.0150(6) Uani 1 1 d . . . . .
C24 C 0.6045(3) 0.2252(3) 0.1649(3) 0.0134(8) Uani 1 1 d . . . . .
H24 H 0.592678 0.157503 0.164601 0.016 Uiso 1 1 calc R . . . .
N25 N 0.5367(3) 0.2866(3) 0.1387(3) 0.0162(8) Uani 1 1 d . . . . .
O26 O 0.5590(2) 0.3846(2) 0.1430(2) 0.0169(7) Uani 1 1 d . . . . .
C27 C 0.4410(3) 0.2654(4) 0.1065(3) 0.0183(9) Uani 1 1 d . . . . .
C28 C 0.4111(3) 0.1763(4) 0.0692(4) 0.0282(12) Uani 1 1 d . . . . .
H28 H 0.453328 0.127251 0.064163 0.034 Uiso 1 1 calc R . . . .
C29 C 0.3176(4) 0.1591(4) 0.0389(5) 0.0345(13) Uani 1 1 d . . . . .
H29 H 0.295884 0.097340 0.013920 0.041 Uiso 1 1 calc R . . . .
C30 C 0.2563(4) 0.2311(5) 0.0448(4) 0.0336(13) Uani 1 1 d . . . . .
H30 H 0.192579 0.219005 0.023420 0.040 Uiso 1 1 calc R . . . .
C31 C 0.2878(3) 0.3205(4) 0.0818(5) 0.0312(12) Uani 1 1 d . . . . .
H31 H 0.245765 0.370387 0.085319 0.037 Uiso 1 1 calc R . . . .
C32 C 0.3807(3) 0.3378(4) 0.1137(4) 0.0249(11) Uani 1 1 d . . . . .
H32 H 0.402590 0.398945 0.140309 0.030 Uiso 1 1 calc R . . . .
O1 O 0.1835(3) 0.4497(3) 0.2698(4) 0.0457(11) Uani 1 1 d . . . . .
H1A H 0.241626 0.461540 0.290677 0.069 Uiso 1 1 d R . . . .
H1B H 0.166526 0.435460 0.320587 0.069 Uiso 1 1 d R . . . .
O4 O 0.9411(3) 0.6309(5) 0.0942(3) 0.0659(18) Uani 1 1 d . U . A 1
H4A H 0.992931 0.641270 0.136120 0.099 Uiso 1 1 d R . . A 1
H4B H 0.946171 0.660791 0.043310 0.099 Uiso 1 1 d R . . A 1
O3 O 0.9353(3) 0.8802(5) 0.4008(4) 0.0611(16) Uani 1 1 d . . . . .
H3A H 0.899160 0.902263 0.348188 0.092 Uiso 1 1 d R . . . .
H3B H 0.951769 0.821233 0.391728 0.092 Uiso 1 1 d R . . . .
O2 O 0.9322(4) 0.6520(5) 0.6470(4) 0.0633(16) Uani 1 1 d . . . . .
H2A H 0.916830 0.620444 0.593494 0.095 Uiso 1 1 d R . . . .
H2B H 0.934300 0.712384 0.630484 0.095 Uiso 1 1 d R . . . .
Cl2B Cl 0.9944(5) 0.6909(5) 0.3780(5) 0.0735(19) Uani 0.387(7) 1 d . U . B 2
Cl2C Cl 0.9752(6) 0.6463(7) 0.4342(7) 0.050(2) Uani 0.200(6) 1 d . U . C 3
Cl2A Cl 1.000000 0.500000 0.500000 0.0355(15) Uani 0.428(8) 2 d S TU P D 1
Cl2D Cl 0.9333(7) 0.5628(7) 0.4884(7) 0.054(2) Uani 0.199(5) 1 d . U . E 4
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'
Cl Cl 0.1484 0.1585 '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'
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
H5A O5 H5B 104.5 . . ?
N1 Co1 N15 169.92(17) . . ?
N1 Co1 N22 85.43(17) . . ?
N8 Co1 N1 90.79(17) . . ?
N8 Co1 N15 90.77(19) . . ?
N8 Co1 N22 87.25(17) . . ?
N8 Co1 O23 178.12(16) . . ?
N15 Co1 N22 84.70(17) . . ?
O23 Co1 N1 88.50(15) . . ?
O23 Co1 N15 90.24(18) . . ?
O23 Co1 N22 94.42(16) . . ?
O26 Co1 N1 95.13(16) . . ?
O26 Co1 N8 92.01(15) . . ?
O26 Co1 N15 94.77(16) . . ?
O26 Co1 N22 179.08(16) . . ?
O26 Co1 O23 86.32(13) . . ?
C2 N1 Co1 127.3(3) . . ?
C2 N1 C6 119.4(4) . . ?
C6 N1 Co1 113.3(3) . . ?
N1 C2 H2 119.4 . . ?
N1 C2 C3 121.3(5) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 117.9(5) . . ?
C6 C5 H5 121.0 . . ?
N1 C6 C5 121.9(5) . . ?
N1 C6 C7 114.0(4) . . ?
C5 C6 C7 124.1(4) . . ?
C6 C7 H7A 110.1 . . ?
C6 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
N22 C7 C6 107.9(4) . . ?
N22 C7 H7A 110.1 . . ?
N22 C7 H7B 110.1 . . ?
C9 N8 Co1 124.3(3) . . ?
C13 N8 Co1 115.3(3) . . ?
C13 N8 C9 120.4(4) . . ?
N8 C9 H9 119.4 . . ?
N8 C9 C10 121.1(5) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(5) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(5) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.1(5) . . ?
C13 C12 H12 120.5 . . ?
N8 C13 C12 120.6(5) . . ?
N8 C13 C14 115.6(4) . . ?
C12 C13 C14 123.8(4) . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C13 C14 N22 112.1(4) . . ?
H14A C14 H14B 107.9 . . ?
N22 C14 H14A 109.2 . . ?
N22 C14 H14B 109.2 . . ?
C16 N15 Co1 125.6(3) . . ?
C20 N15 Co1 113.2(3) . . ?
C20 N15 C16 121.2(4) . . ?
N15 C16 H16 119.4 . . ?
N15 C16 C17 121.3(5) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.8(5) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.1(5) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(5) . . ?
C20 C19 H19 120.3 . . ?
N15 C20 C19 120.2(5) . . ?
N15 C20 C21 115.2(4) . . ?
C19 C20 C21 124.4(5) . . ?
C20 C21 H21A 110.2 . . ?
C20 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
N22 C21 C20 107.8(4) . . ?
N22 C21 H21A 110.2 . . ?
N22 C21 H21B 110.2 . . ?
C7 N22 Co1 105.7(3) . . ?
C7 N22 C14 110.8(4) . . ?
C14 N22 Co1 109.6(3) . . ?
C21 N22 Co1 107.1(3) . . ?
C21 N22 C7 111.7(4) . . ?
C21 N22 C14 111.5(4) . . ?
C24 O23 Co1 109.2(3) . . ?
O23 C24 H24 119.9 . . ?
O23 C24 N25 120.2(4) . . ?
N25 C24 H24 119.9 . . ?
C24 N25 O26 116.8(4) . . ?
C24 N25 C27 128.0(4) . . ?
O26 N25 C27 115.3(3) . . ?
N25 O26 Co1 107.4(2) . . ?
C28 C27 N25 120.8(4) . . ?
C28 C27 C32 121.4(4) . . ?
C32 C27 N25 117.7(4) . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.8(5) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5(5) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(5) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.1(5) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 C31 119.3(5) . . ?
C27 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
H1A O1 H1B 104.6 . . ?
H4A O4 H4B 104.5 . . ?
H3A O3 H3B 109.4 . . ?
H2A O2 H2B 104.6 . . ?
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
O5 H5A 0.8704 . ?
O5 H5B 0.8696 . ?
Co1 N1 1.908(4) . ?
Co1 N8 1.898(4) . ?
Co1 N15 1.935(4) . ?
Co1 N22 1.937(4) . ?
Co1 O23 1.901(3) . ?
Co1 O26 1.876(3) . ?
N1 C2 1.341(6) . ?
N1 C6 1.361(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(7) . ?
C6 C7 1.503(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 N22 1.501(6) . ?
N8 C9 1.348(6) . ?
N8 C13 1.342(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(7) . ?
C13 C14 1.494(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 N22 1.504(7) . ?
N15 C16 1.341(6) . ?
N15 C20 1.333(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(7) . ?
C20 C21 1.500(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 N22 1.491(6) . ?
O23 C24 1.280(5) . ?
C24 H24 0.9500 . ?
C24 N25 1.310(6) . ?
N25 O26 1.391(5) . ?
N25 C27 1.435(6) . ?
C27 C28 1.370(7) . ?
C27 C32 1.379(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(7) . ?
C32 H32 0.9500 . ?
O1 H1A 0.8697 . ?
O1 H1B 0.8697 . ?
O4 H4A 0.8702 . ?
O4 H4B 0.8702 . ?
O3 H3A 0.8704 . ?
O3 H3B 0.8708 . ?
O2 H2A 0.8684 . ?
O2 H2B 0.8695 . ?
Cl2D H2A 1.8016 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A Cl2B 0.87 2.00 2.732(8) 141 2_745
O5 H5B O1 0.87 1.96 2.789(6) 160 2_645
C2 H2 Cl1 0.95 2.68 3.434(5) 137 .
C4 H4 O23 0.95 2.68 3.343(6) 128 4_566
C7 H7A O2 0.99 2.61 3.347(7) 132 3_766
C14 H14A Cl2C 0.99 2.60 3.439(11) 143 .
C14 H14A Cl2D 0.99 2.47 3.454(12) 174 .
C14 H14B O4 0.99 2.55 3.448(8) 151 .
C21 H21A O5 0.99 2.48 3.437(7) 164 .
C24 H24 Cl1 0.95 2.45 3.378(4) 165 2_645
O1 H1A Cl1 0.87 2.26 3.130(4) 173 .
O1 H1B O2 0.87 2.08 2.773(7) 136 3_666
O4 H4A O5 0.87 1.98 2.805(6) 158 2_755
O4 H4B O3 0.87 2.12 2.802(7) 135 4_575
O3 H3A O1 0.87 1.95 2.822(7) 179 2_655
O3 H3B Cl2B 0.87 1.94 2.808(10) 177 .
O3 H3B Cl2C 0.87 2.49 3.293(12) 153 .
O2 H2A Cl2C 0.87 2.72 3.339(12) 129 .
O2 H2A Cl2A 0.87 2.67 3.351(6) 136 .
O2 H2A Cl2D 0.87 1.80 2.622(12) 157 .
O2 H2B O4 0.87 2.23 3.102(10) 178 4_576
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 N1 C2 C3 -178.7(4) . . . . ?
Co1 N1 C6 C5 178.7(4) . . . . ?
Co1 N1 C6 C7 -3.4(5) . . . . ?
Co1 N8 C9 C10 -178.5(4) . . . . ?
Co1 N8 C13 C12 178.5(4) . . . . ?
Co1 N8 C13 C14 -2.9(6) . . . . ?
Co1 N15 C16 C17 179.1(4) . . . . ?
Co1 N15 C20 C19 -178.5(4) . . . . ?
Co1 N15 C20 C21 5.0(6) . . . . ?
Co1 O23 C24 N25 2.9(5) . . . . ?
N1 Co1 N8 C9 -95.1(4) . . . . ?
N1 Co1 N8 C13 85.8(4) . . . . ?
N1 Co1 O26 N25 -86.2(3) . . . . ?
N1 C2 C3 C4 0.8(8) . . . . ?
N1 C6 C7 N22 28.3(6) . . . . ?
C2 N1 C6 C5 -0.4(7) . . . . ?
C2 N1 C6 C7 177.4(4) . . . . ?
C2 C3 C4 C5 -1.8(8) . . . . ?
C3 C4 C5 C6 1.6(8) . . . . ?
C4 C5 C6 N1 -0.5(8) . . . . ?
C4 C5 C6 C7 -178.2(5) . . . . ?
C5 C6 C7 N22 -153.8(5) . . . . ?
C6 N1 C2 C3 0.3(7) . . . . ?
C6 C7 N22 Co1 -38.5(4) . . . . ?
C6 C7 N22 C14 80.2(5) . . . . ?
C6 C7 N22 C21 -154.8(4) . . . . ?
N8 Co1 O26 N25 -177.2(3) . . . . ?
N8 C9 C10 C11 -0.2(9) . . . . ?
N8 C13 C14 N22 4.5(7) . . . . ?
C9 N8 C13 C12 -0.7(8) . . . . ?
C9 N8 C13 C14 177.9(5) . . . . ?
C9 C10 C11 C12 -0.3(9) . . . . ?
C10 C11 C12 C13 0.3(9) . . . . ?
C11 C12 C13 N8 0.2(8) . . . . ?
C11 C12 C13 C14 -178.3(6) . . . . ?
C12 C13 C14 N22 -176.9(5) . . . . ?
C13 N8 C9 C10 0.7(8) . . . . ?
C13 C14 N22 Co1 -3.9(5) . . . . ?
C13 C14 N22 C7 -120.3(5) . . . . ?
C13 C14 N22 C21 114.6(5) . . . . ?
N15 Co1 N8 C9 94.9(4) . . . . ?
N15 Co1 N8 C13 -84.2(4) . . . . ?
N15 Co1 O26 N25 91.9(3) . . . . ?
N15 C16 C17 C18 -0.2(9) . . . . ?
N15 C20 C21 N22 -27.7(7) . . . . ?
C16 N15 C20 C19 1.6(8) . . . . ?
C16 N15 C20 C21 -174.9(5) . . . . ?
C16 C17 C18 C19 0.9(9) . . . . ?
C17 C18 C19 C20 -0.4(9) . . . . ?
C18 C19 C20 N15 -0.8(9) . . . . ?
C18 C19 C20 C21 175.3(5) . . . . ?
C19 C20 C21 N22 156.0(5) . . . . ?
C20 N15 C16 C17 -1.1(8) . . . . ?
C20 C21 N22 Co1 36.3(5) . . . . ?
C20 C21 N22 C7 151.7(4) . . . . ?
C20 C21 N22 C14 -83.7(5) . . . . ?
N22 Co1 N8 C9 179.6(4) . . . . ?
N22 Co1 N8 C13 0.4(4) . . . . ?
O23 Co1 O26 N25 2.0(3) . . . . ?
O23 C24 N25 O26 -1.4(6) . . . . ?
O23 C24 N25 C27 179.2(4) . . . . ?
C24 N25 O26 Co1 -1.0(5) . . . . ?
C24 N25 C27 C28 -22.4(7) . . . . ?
C24 N25 C27 C32 158.2(5) . . . . ?
N25 C27 C28 C29 -180.0(5) . . . . ?
N25 C27 C32 C31 178.8(5) . . . . ?
O26 Co1 N8 C9 0.1(4) . . . . ?
O26 Co1 N8 C13 -179.0(4) . . . . ?
O26 N25 C27 C28 158.1(5) . . . . ?
O26 N25 C27 C32 -21.3(6) . . . . ?
C27 N25 O26 Co1 178.5(3) . . . . ?
C27 C28 C29 C30 1.1(10) . . . . ?
C28 C27 C32 C31 -0.6(9) . . . . ?
C28 C29 C30 C31 -0.5(10) . . . . ?
C29 C30 C31 C32 -0.6(10) . . . . ?
C30 C31 C32 C27 1.2(9) . . . . ?
C32 C27 C28 C29 -0.6(9) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8304(15)
2 0.1696(15)
