#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:12:47 +0100 (Sat 04 de Mar de 2023) $
#$Revision: 281424 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/60/7246062.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_7246062
loop_
_publ_author_name
'Cai, He-Qun'
'Xin, Yu'
'Jiang, Shan'
'Bai, Feng-Ying'
'Xing, Yong-Heng'
_publ_section_title
;
 Ni(ii) and Co(ii) complexes for the selective adsorption of anionic dyes
 from aqueous solutions
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              848
_journal_page_last               858
_journal_paper_doi               10.1039/D2CE01636B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C36 H27 Cl Co N10 O, 7(H2 O)'
_chemical_formula_sum            'C36 H41 Cl Co N10 O8'
_chemical_formula_weight         836.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-01-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-08 deposited with the CCDC.	2022-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.1300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.2098(6)
_cell_length_b                   10.0344(2)
_cell_length_c                   17.4741(4)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.021
_cell_measurement_theta_min      2.424
_cell_volume                     4165.16(16)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker XSCANS'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42839
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.203
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1260 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.9240.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7315
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      7.969
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0674
_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)+(0.1169P)²+5.5972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2266
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5354
_reflns_number_total             7315
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01636b2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7246059--7246062.cif.'
_cod_original_cell_volume        4165.15(16)
_cod_database_code               7246062
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.830
_shelx_estimated_absorpt_t_min   0.775
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H17-H2WA
 2.2 with sigma of 0.02
3.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,
 H5WB), O6W(H6WA,H6WB), O7W(H7WA,H7WB)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C15A(H15A), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
 C22(H22), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35),
  C36(H36), N7(H7), N10(H10A)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Co Co 0.25019(2) 0.51833(5) 0.74773(3) 0.0294(2) Uani 1 1 d . . . . .
Cl1 Cl 0.29938(5) 0.52468(12) 0.88249(7) 0.0589(3) Uani 1 1 d . . . . .
C1 C 0.36475(15) 0.6511(4) 0.7457(2) 0.0373(8) Uani 1 1 d . . . . .
H1 H 0.377605 0.576749 0.775648 0.045 Uiso 1 1 calc R . . . .
C2 C 0.40360(15) 0.7393(4) 0.7277(2) 0.0364(8) Uani 1 1 d . . . . .
H2 H 0.441868 0.723306 0.744377 0.044 Uiso 1 1 calc R . . . .
C3 C 0.38551(14) 0.8522(3) 0.6845(2) 0.0293(7) Uani 1 1 d . . . . .
C4 C 0.32798(15) 0.8693(3) 0.6601(2) 0.0342(8) Uani 1 1 d . . . . .
H4 H 0.313975 0.943210 0.630479 0.041 Uiso 1 1 calc R . . . .
C5 C 0.29178(15) 0.7752(3) 0.6802(2) 0.0351(8) Uani 1 1 d . . . . .
H5 H 0.253298 0.788184 0.663534 0.042 Uiso 1 1 calc R . . . .
C6 C 0.42617(14) 0.9494(4) 0.6635(2) 0.0318(8) Uani 1 1 d . . . . .
C7 C 0.49909(15) 1.0164(4) 0.6204(2) 0.0341(8) Uani 1 1 d . . . . .
C8 C 0.42431(14) 1.0851(4) 0.6598(2) 0.0328(8) Uani 1 1 d . . . . .
C9 C 0.55198(15) 1.0166(4) 0.5897(2) 0.0353(8) Uani 1 1 d . . . . .
C10 C 0.58197(17) 0.9010(4) 0.5858(3) 0.0474(10) Uani 1 1 d . . . . .
H10 H 0.568723 0.820194 0.601103 0.057 Uiso 1 1 calc R . . . .
C11 C 0.63187(19) 0.9064(5) 0.5588(3) 0.0593(12) Uani 1 1 d . . . . .
H11 H 0.651754 0.827593 0.556620 0.071 Uiso 1 1 calc R . . . .
C12 C 0.62347(19) 1.1283(5) 0.5383(3) 0.0590(12) Uani 1 1 d . . . . .
H12 H 0.637311 1.207207 0.521362 0.071 Uiso 1 1 calc R . . . .
C13 C 0.57317(17) 1.1330(4) 0.5646(2) 0.0469(10) Uani 1 1 d . . . . .
H13 H 0.553965 1.213122 0.565351 0.056 Uiso 1 1 calc R . . . .
C14 C 0.38307(14) 1.1810(3) 0.6786(2) 0.0302(7) Uani 1 1 d . . . . .
C15A C 0.35764(15) 1.1647(3) 0.7428(2) 0.0343(8) Uani 1 1 d . . . . .
H15A H 0.365792 1.089991 0.774455 0.041 Uiso 1 1 calc R . . . .
C16 C 0.32057(15) 1.2585(4) 0.7595(2) 0.0368(8) Uani 1 1 d . . . . .
H16 H 0.304622 1.245718 0.803320 0.044 Uiso 1 1 calc R . . . .
C17 C 0.33008(17) 1.3818(4) 0.6528(2) 0.0413(9) Uani 1 1 d . . . . .
H17 H 0.319826 1.454933 0.620463 0.050 Uiso 1 1 calc DR . . . .
C18 C 0.36870(16) 1.2941(4) 0.6339(2) 0.0422(9) Uani 1 1 d . . . . .
H18 H 0.385249 1.310585 0.591028 0.051 Uiso 1 1 calc R . . . .
C19 C 0.16713(16) 0.3881(4) 0.8396(2) 0.0361(8) Uani 1 1 d . . . . .
H19 H 0.176335 0.463624 0.870243 0.043 Uiso 1 1 calc R . . . .
C20 C 0.12917(15) 0.3014(4) 0.8593(2) 0.0364(8) Uani 1 1 d . . . . .
H20 H 0.112113 0.319779 0.901498 0.044 Uiso 1 1 calc R . . . .
C21 C 0.17905(15) 0.2602(3) 0.7360(2) 0.0355(8) Uani 1 1 d . . . . .
H21 H 0.195407 0.246571 0.692603 0.043 Uiso 1 1 calc R . . . .
C22 C 0.14267(15) 0.1655(3) 0.7535(2) 0.0342(8) Uani 1 1 d . . . . .
H22 H 0.135880 0.088504 0.723471 0.041 Uiso 1 1 calc R . . . .
C23 C 0.11582(14) 0.1849(3) 0.8164(2) 0.0315(8) Uani 1 1 d . . . . .
C24 C 0.07621(14) 0.0863(4) 0.8362(2) 0.0337(8) Uani 1 1 d . . . . .
C25 C 0.07538(14) -0.0504(3) 0.8328(2) 0.0304(7) Uani 1 1 d . . . . .
C26 C 0.00257(15) 0.0115(4) 0.8779(2) 0.0334(8) Uani 1 1 d . . . . .
C27 C 0.11608(14) -0.1443(3) 0.8110(2) 0.0308(8) Uani 1 1 d . . . . .
C28 C 0.17376(15) -0.1277(4) 0.8342(2) 0.0376(8) Uani 1 1 d . . . . .
H28 H 0.188032 -0.053111 0.862981 0.045 Uiso 1 1 calc R . . . .
C29 C 0.20968(15) -0.2222(4) 0.8146(2) 0.0381(9) Uani 1 1 d . . . . .
H29 H 0.248147 -0.211033 0.832420 0.046 Uiso 1 1 calc R . . . .
C30 C 0.13655(15) -0.3440(4) 0.7477(2) 0.0364(8) Uani 1 1 d . . . . .
H30 H 0.123464 -0.417284 0.716941 0.044 Uiso 1 1 calc R . . . .
C31 C 0.09770(15) -0.2561(4) 0.7668(2) 0.0362(8) Uani 1 1 d . . . . .
H31 H 0.059396 -0.271685 0.750127 0.043 Uiso 1 1 calc R . . . .
C32 C -0.07561(17) -0.1143(5) 0.9166(2) 0.0471(10) Uani 1 1 d . . . . .
H32 H -0.060313 -0.193175 0.902135 0.057 Uiso 1 1 calc R . . . .
C33 C -0.1251(2) -0.1151(6) 0.9453(3) 0.0652(14) Uani 1 1 d . . . . .
H33 H -0.142290 -0.196899 0.949882 0.078 Uiso 1 1 calc R . . . .
C34 C -0.04943(15) 0.0066(4) 0.9101(2) 0.0362(8) Uani 1 1 d . . . . .
C35 C -0.07328(17) 0.1202(5) 0.9347(3) 0.0485(10) Uani 1 1 d . . . . .
H35 H -0.056086 0.202800 0.933056 0.058 Uiso 1 1 calc R . . . .
C36 C -0.1229(2) 0.1091(6) 0.9616(3) 0.0613(13) Uani 1 1 d . . . . .
H36 H -0.138725 0.186551 0.977083 0.074 Uiso 1 1 calc R . . . .
N1 N 0.19222(12) 0.3704(3) 0.77760(18) 0.0337(7) Uani 1 1 d . . . . .
N2 N 0.30877(12) 0.6672(3) 0.72187(18) 0.0333(7) Uani 1 1 d . . . . .
N3 N 0.30613(12) 1.3675(3) 0.71615(18) 0.0345(7) Uani 1 1 d . . . . .
N4 N 0.19216(12) -0.3294(3) 0.77121(18) 0.0325(7) Uani 1 1 d . . . . .
N5 N -0.14982(17) -0.0055(5) 0.9668(3) 0.0652(12) Uani 1 1 d . . . . .
N6 N 0.65293(16) 1.0184(5) 0.5359(3) 0.0621(11) Uani 1 1 d . . . . .
N7 N 0.02896(12) -0.0956(3) 0.85881(17) 0.0343(7) Uani 1 1 d . . . . .
H7 H 0.018904 -0.177304 0.862110 0.041 Uiso 1 1 calc R . . . .
N8 N 0.02926(12) 0.1243(3) 0.86559(18) 0.0348(7) Uani 1 1 d . . . . .
N9 N 0.47401(12) 0.9053(3) 0.63906(17) 0.0336(7) Uani 1 1 d . . . . .
N10 N 0.47121(12) 1.1255(3) 0.63274(18) 0.0356(7) Uani 1 1 d . . . . .
H10A H 0.480707 1.206295 0.625213 0.043 Uiso 1 1 calc R . . . .
O1 O 0.20573(10) 0.5162(2) 0.62210(15) 0.0370(6) Uani 1 1 d . . . . .
H1A H 0.172975 0.539900 0.619136 0.056 Uiso 1 1 calc GR . . . .
O1W O 0.23965(13) 0.8863(3) 0.4718(2) 0.0681(9) Uani 1 1 d . . . . .
H1WA H 0.217919 0.853033 0.432393 0.102 Uiso 1 1 d R . . . .
H1WB H 0.227029 0.961743 0.482353 0.102 Uiso 1 1 d R . . . .
O2W O 0.25990(17) 0.3735(4) 0.0159(2) 0.0851(11) Uani 1 1 d . . . . .
H2WA H 0.289590 0.404315 0.044437 0.128 Uiso 1 1 d DR . . . .
H2WB H 0.231210 0.402095 0.032237 0.128 Uiso 1 1 d R . . . .
O3W O 0.48171(17) 0.6119(4) 0.3241(3) 0.0874(12) Uani 1 1 d . . . . .
H3WA H 0.460057 0.608277 0.279666 0.131 Uiso 1 1 d R . . . .
H3WB H 0.505577 0.548927 0.328176 0.131 Uiso 1 1 d R . . . .
O4W O 0.48564(14) 0.3707(3) 0.09010(19) 0.0628(9) Uani 1 1 d . . . . .
H4WA H 0.508380 0.434479 0.087760 0.094 Uiso 1 1 d R . . . .
H4WB H 0.503280 0.297099 0.092620 0.094 Uiso 1 1 d R . . . .
O5W O 0.4196(2) 0.4675(7) 0.4775(4) 0.151(2) Uani 1 1 d . . . . .
H5WA H 0.415383 0.391034 0.456286 0.227 Uiso 1 1 d R . . . .
H5WB H 0.410563 0.527274 0.442856 0.227 Uiso 1 1 d R . . . .
O6W O 0.09342(19) 0.4992(5) 0.0572(3) 0.1111(18) Uani 1 1 d . . . . .
H6WA H 0.109361 0.561540 0.036663 0.167 Uiso 1 1 d R . . . .
H6WB H 0.101841 0.424600 0.039343 0.167 Uiso 1 1 d R . . . .
O7W O 0.01712(11) 0.5958(3) 0.17180(17) 0.0462(7) Uani 1 1 d . . . . .
H7WA H 0.030437 0.658712 0.148262 0.069 Uiso 1 1 d R . . . .
H7WB H 0.019387 0.522952 0.147802 0.069 Uiso 1 1 d R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
N1 Co Cl1 90.21(9) . . ?
N1 Co O1 91.05(10) . . ?
N2 Co Cl1 88.04(9) . . ?
N2 Co N1 178.18(11) . . ?
N2 Co N3 87.82(11) . 1_545 ?
N2 Co N4 91.59(12) . 1_565 ?
N2 Co O1 90.70(10) . . ?
N3 Co Cl1 92.96(9) 1_545 . ?
N3 Co N1 92.77(12) 1_545 . ?
N3 Co O1 87.11(10) 1_545 . ?
N4 Co Cl1 90.71(9) 1_565 . ?
N4 Co N1 87.94(11) 1_565 . ?
N4 Co N3 176.26(11) 1_565 1_545 ?
N4 Co O1 89.20(10) 1_565 . ?
O1 Co Cl1 178.74(7) . . ?
C2 C1 H1 118.5 . . ?
N2 C1 H1 118.5 . . ?
N2 C1 C2 123.0(3) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 117.5(3) . . ?
C2 C3 C6 121.2(3) . . ?
C4 C3 C6 121.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 118.2 . . ?
N2 C5 C4 123.7(3) . . ?
N2 C5 H5 118.2 . . ?
C8 C6 C3 130.7(3) . . ?
C8 C6 N9 109.1(3) . . ?
N9 C6 C3 120.1(3) . . ?
N9 C7 C9 123.6(3) . . ?
N10 C7 C9 124.1(3) . . ?
N10 C7 N9 112.3(3) . . ?
C6 C8 C14 131.4(3) . . ?
C6 C8 N10 106.8(3) . . ?
N10 C8 C14 121.8(3) . . ?
C10 C9 C7 121.2(3) . . ?
C10 C9 C13 117.7(4) . . ?
C13 C9 C7 121.1(4) . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.3(4) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 118.4 . . ?
N6 C11 C10 123.3(5) . . ?
N6 C11 H11 118.4 . . ?
C13 C12 H12 118.1 . . ?
N6 C12 H12 118.1 . . ?
N6 C12 C13 123.8(4) . . ?
C9 C13 C12 118.8(4) . . ?
C9 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C15A C14 C8 122.0(3) . . ?
C18 C14 C8 121.3(3) . . ?
C18 C14 C15A 116.7(3) . . ?
C14 C15A H15A 119.9 . . ?
C16 C15A C14 120.1(3) . . ?
C16 C15A H15A 119.9 . . ?
C15A C16 H16 118.3 . . ?
N3 C16 C15A 123.4(3) . . ?
N3 C16 H16 118.3 . . ?
C18 C17 H17 118.3 . . ?
N3 C17 H17 118.3 . . ?
N3 C17 C18 123.3(3) . . ?
C14 C18 H18 120.0 . . ?
C17 C18 C14 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C20 C19 H19 118.3 . . ?
N1 C19 H19 118.3 . . ?
N1 C19 C20 123.4(3) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C23 119.9(3) . . ?
C23 C20 H20 120.0 . . ?
C22 C21 H21 118.3 . . ?
N1 C21 H21 118.3 . . ?
N1 C21 C22 123.5(3) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C20 C23 C22 116.5(3) . . ?
C20 C23 C24 122.3(3) . . ?
C22 C23 C24 121.2(3) . . ?
C25 C24 C23 132.0(3) . . ?
C25 C24 N8 106.5(3) . . ?
N8 C24 C23 121.5(3) . . ?
C24 C25 C27 130.4(3) . . ?
N7 C25 C24 108.8(3) . . ?
N7 C25 C27 120.6(3) . . ?
N7 C26 C34 123.9(3) . . ?
N7 C26 N8 111.9(3) . . ?
N8 C26 C34 124.2(3) . . ?
C28 C27 C25 122.4(3) . . ?
C31 C27 C25 120.4(3) . . ?
C31 C27 C28 117.2(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 118.3 . . ?
N4 C29 C28 123.4(3) . . ?
N4 C29 H29 118.3 . . ?
C31 C30 H30 118.3 . . ?
N4 C30 H30 118.3 . . ?
N4 C30 C31 123.4(3) . . ?
C27 C31 H31 120.2 . . ?
C30 C31 C27 119.5(3) . . ?
C30 C31 H31 120.2 . . ?
C33 C32 H32 120.7 . . ?
C34 C32 H32 120.7 . . ?
C34 C32 C33 118.5(4) . . ?
C32 C33 H33 118.0 . . ?
N5 C33 C32 124.1(5) . . ?
N5 C33 H33 118.0 . . ?
C32 C34 C26 119.9(4) . . ?
C35 C34 C26 122.0(4) . . ?
C35 C34 C32 118.1(4) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.9(4) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 117.8 . . ?
N5 C36 C35 124.3(5) . . ?
N5 C36 H36 117.8 . . ?
C19 N1 Co 120.9(2) . . ?
C21 N1 Co 122.3(2) . . ?
C21 N1 C19 116.8(3) . . ?
C1 N2 Co 120.8(2) . . ?
C5 N2 Co 122.1(2) . . ?
C5 N2 C1 117.0(3) . . ?
C16 N3 Co 122.2(2) . 1_565 ?
C16 N3 C17 116.4(3) . . ?
C17 N3 Co 121.4(2) . 1_565 ?
C29 N4 Co 121.9(2) . 1_545 ?
C29 N4 C30 116.9(3) . . ?
C30 N4 Co 121.0(2) . 1_545 ?
C36 N5 C33 116.0(4) . . ?
C12 N6 C11 117.2(4) . . ?
C25 N7 H7 126.8 . . ?
C26 N7 C25 106.3(3) . . ?
C26 N7 H7 126.8 . . ?
C26 N8 C24 106.4(3) . . ?
C7 N9 C6 104.8(3) . . ?
C7 N10 C8 107.1(3) . . ?
C7 N10 H10A 126.5 . . ?
C8 N10 H10A 126.5 . . ?
Co O1 H1A 109.5 . . ?
H1WA O1W H1WB 109.4 . . ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 109.5 . . ?
H4WA O4W H4WB 109.4 . . ?
H5WA O5W H5WB 109.5 . . ?
H6WA O6W H6WB 109.5 . . ?
H7WA O7W H7WB 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co Cl1 2.4259(13) . ?
Co N1 2.174(3) . ?
Co N2 2.167(3) . ?
Co N3 2.172(3) 1_545 ?
Co N4 2.168(3) 1_565 ?
Co O1 2.251(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.371(5) . ?
C1 N2 1.348(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(5) . ?
C3 C4 1.386(5) . ?
C3 C6 1.481(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(5) . ?
C5 H5 0.9300 . ?
C5 N2 1.326(5) . ?
C6 C8 1.363(5) . ?
C6 N9 1.382(4) . ?
C7 C9 1.481(5) . ?
C7 N9 1.340(5) . ?
C7 N10 1.325(5) . ?
C8 C14 1.469(5) . ?
C8 N10 1.373(4) . ?
C9 C10 1.377(6) . ?
C9 C13 1.381(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(6) . ?
C11 H11 0.9300 . ?
C11 N6 1.328(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(6) . ?
C12 N6 1.318(6) . ?
C13 H13 0.9300 . ?
C14 C15A 1.390(5) . ?
C14 C18 1.383(5) . ?
C15A H15A 0.9300 . ?
C15A C16 1.370(5) . ?
C16 H16 0.9300 . ?
C16 N3 1.339(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(5) . ?
C17 N3 1.353(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.358(5) . ?
C19 N1 1.352(5) . ?
C20 H20 0.9300 . ?
C20 C23 1.393(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.370(5) . ?
C21 N1 1.329(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.396(5) . ?
C23 C24 1.464(5) . ?
C24 C25 1.373(5) . ?
C24 N8 1.388(4) . ?
C25 C27 1.466(5) . ?
C25 N7 1.369(4) . ?
C26 C34 1.475(5) . ?
C26 N7 1.326(5) . ?
C26 N8 1.342(5) . ?
C27 C28 1.387(5) . ?
C27 C31 1.386(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.374(5) . ?
C29 H29 0.9300 . ?
C29 N4 1.337(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.376(5) . ?
C30 N4 1.338(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.385(6) . ?
C32 C34 1.384(6) . ?
C33 H33 0.9300 . ?
C33 N5 1.340(7) . ?
C34 C35 1.383(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(6) . ?
C36 H36 0.9300 . ?
C36 N5 1.333(7) . ?
N7 H7 0.8600 . ?
N10 H10A 0.8600 . ?
O1 H1A 0.8200 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8501 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8502 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8502 . ?
O4W H4WA 0.8502 . ?
O4W H4WB 0.8501 . ?
O5W H5WA 0.8502 . ?
O5W H5WB 0.8500 . ?
O6W H6WA 0.8500 . ?
O6W H6WB 0.8502 . ?
O7W H7WA 0.8501 . ?
O7W H7WB 0.8500 . ?
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
_geom_hbond_publ_flag
O3W H3WB O4W 0.85 2.27 2.876(5) 128.1 2_655 yes
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
C1 C2 C3 C4 -1.2(5) . . . . ?
C1 C2 C3 C6 -179.7(3) . . . . ?
C2 C1 N2 Co 176.9(3) . . . . ?
C2 C1 N2 C5 -0.9(6) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C2 C3 C6 C8 -141.8(4) . . . . ?
C2 C3 C6 N9 42.0(5) . . . . ?
C3 C4 C5 N2 -0.3(6) . . . . ?
C3 C6 C8 C14 3.2(7) . . . . ?
C3 C6 C8 N10 -176.4(3) . . . . ?
C3 C6 N9 C7 176.2(3) . . . . ?
C4 C3 C6 C8 39.8(6) . . . . ?
C4 C3 C6 N9 -136.4(4) . . . . ?
C4 C5 N2 Co -177.4(3) . . . . ?
C4 C5 N2 C1 0.4(5) . . . . ?
C6 C3 C4 C5 179.1(3) . . . . ?
C6 C8 C14 C15A 39.6(6) . . . . ?
C6 C8 C14 C18 -142.0(4) . . . . ?
C6 C8 N10 C7 0.6(4) . . . . ?
C7 C9 C10 C11 -178.1(4) . . . . ?
C7 C9 C13 C12 178.3(4) . . . . ?
C8 C6 N9 C7 -0.8(4) . . . . ?
C8 C14 C15A C16 178.1(3) . . . . ?
C8 C14 C18 C17 180.0(4) . . . . ?
C9 C7 N9 C6 -178.9(3) . . . . ?
C9 C7 N10 C8 179.0(3) . . . . ?
C9 C10 C11 N6 -0.2(7) . . . . ?
C10 C9 C13 C12 -1.1(6) . . . . ?
C10 C11 N6 C12 -1.2(8) . . . . ?
C13 C9 C10 C11 1.3(6) . . . . ?
C13 C12 N6 C11 1.4(8) . . . . ?
C14 C8 N10 C7 -179.1(3) . . . . ?
C14 C15A C16 N3 1.0(6) . . . . ?
C15A C14 C18 C17 -1.5(6) . . . . ?
C15A C16 N3 Co -177.1(3) . . . 1_565 ?
C15A C16 N3 C17 0.3(6) . . . . ?
C18 C14 C15A C16 -0.4(5) . . . . ?
C18 C17 N3 Co 175.1(3) . . . 1_565 ?
C18 C17 N3 C16 -2.3(6) . . . . ?
C19 C20 C23 C22 -0.8(5) . . . . ?
C19 C20 C23 C24 178.5(3) . . . . ?
C20 C19 N1 Co 177.7(3) . . . . ?
C20 C19 N1 C21 -1.4(6) . . . . ?
C20 C23 C24 C25 -143.4(4) . . . . ?
C20 C23 C24 N8 35.5(5) . . . . ?
C21 C22 C23 C20 -1.3(5) . . . . ?
C21 C22 C23 C24 179.3(3) . . . . ?
C22 C21 N1 Co -180.0(3) . . . . ?
C22 C21 N1 C19 -0.9(5) . . . . ?
C22 C23 C24 C25 35.9(6) . . . . ?
C22 C23 C24 N8 -145.2(4) . . . . ?
C23 C24 C25 C27 3.1(7) . . . . ?
C23 C24 C25 N7 179.4(4) . . . . ?
C23 C24 N8 C26 -179.5(3) . . . . ?
C24 C25 C27 C28 40.9(6) . . . . ?
C24 C25 C27 C31 -140.4(4) . . . . ?
C24 C25 N7 C26 -0.3(4) . . . . ?
C25 C24 N8 C26 -0.3(4) . . . . ?
C25 C27 C28 C29 177.3(3) . . . . ?
C25 C27 C31 C30 -179.2(3) . . . . ?
C26 C34 C35 C36 177.8(4) . . . . ?
C27 C25 N7 C26 176.4(3) . . . . ?
C27 C28 C29 N4 2.4(6) . . . . ?
C28 C27 C31 C30 -0.4(5) . . . . ?
C28 C29 N4 Co -176.2(3) . . . 1_545 ?
C28 C29 N4 C30 -1.2(6) . . . . ?
C31 C27 C28 C29 -1.4(5) . . . . ?
C31 C30 N4 Co 174.3(3) . . . 1_545 ?
C31 C30 N4 C29 -0.8(5) . . . . ?
C32 C33 N5 C36 -2.0(8) . . . . ?
C32 C34 C35 C36 -2.5(6) . . . . ?
C33 C32 C34 C26 -178.5(4) . . . . ?
C33 C32 C34 C35 1.8(6) . . . . ?
C34 C26 N7 C25 -179.0(3) . . . . ?
C34 C26 N8 C24 179.2(3) . . . . ?
C34 C32 C33 N5 0.5(8) . . . . ?
C34 C35 C36 N5 1.0(8) . . . . ?
C35 C36 N5 C33 1.2(8) . . . . ?
N1 C19 C20 C23 2.3(6) . . . . ?
N1 C21 C22 C23 2.3(6) . . . . ?
N2 C1 C2 C3 1.4(6) . . . . ?
N3 C17 C18 C14 3.0(6) . . . . ?
N4 C30 C31 C27 1.6(6) . . . . ?
N6 C12 C13 C9 -0.2(7) . . . . ?
N7 C25 C27 C28 -135.0(4) . . . . ?
N7 C25 C27 C31 43.7(5) . . . . ?
N7 C26 C34 C32 -4.6(6) . . . . ?
N7 C26 C34 C35 175.1(4) . . . . ?
N7 C26 N8 C24 0.1(4) . . . . ?
N8 C24 C25 C27 -175.9(3) . . . . ?
N8 C24 C25 N7 0.4(4) . . . . ?
N8 C26 C34 C32 176.4(4) . . . . ?
N8 C26 C34 C35 -3.9(6) . . . . ?
N8 C26 N7 C25 0.1(4) . . . . ?
N9 C6 C8 C14 179.8(4) . . . . ?
N9 C6 C8 N10 0.1(4) . . . . ?
N9 C7 C9 C10 -6.7(6) . . . . ?
N9 C7 C9 C13 173.9(4) . . . . ?
N9 C7 N10 C8 -1.1(4) . . . . ?
N10 C7 C9 C10 173.2(4) . . . . ?
N10 C7 C9 C13 -6.2(6) . . . . ?
N10 C7 N9 C6 1.2(4) . . . . ?
N10 C8 C14 C15A -140.8(4) . . . . ?
N10 C8 C14 C18 37.6(5) . . . . ?
