#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:35:48 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290234 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/29/7062936.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_7062936
loop_
_publ_author_name
'Jana, Narayan Ch.'
'Brandão, Paula'
'Gomila, Rosa M.'
'Frontera, Antonio'
'Panja, Anangamohan'
_publ_section_title
;
 Insight into the conformational selectivity of cobalt(iii) complexes with
 a tetradentate salen-type Schiff base ligand and their biorelevant
 catalysis: a combined experimental and theoretical study
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2389
_journal_page_last               2402
_journal_paper_doi               10.1039/D3NJ04609E
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C30 H34 Co N6 O4, Cl O4, 0.65(H2 O), 0.35(O1)'
_chemical_formula_sum            'C30 H35.3 Cl Co N6 O9'
_chemical_formula_weight         718.32
_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             2023-12-12
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-12 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.4360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.06470(10)
_cell_length_b                   16.8600(2)
_cell_length_c                   17.5562(2)
_cell_measurement_reflns_used    19625
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.0300
_cell_measurement_theta_min      3.7140
_cell_volume                     3124.64(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00 -21.00   0.50    0.24    --  -38.50 153.00-129.00  170
  2  ω    -85.00  -3.00   0.50    0.24    --  -38.50 121.00  70.00  164
  3  ω     42.00 118.00   0.50    0.24    --   49.56-153.00-171.00  152
  4  ω     80.00 164.00   0.50    1.50    --  107.46 153.00-129.00  168
  5  ω     44.00 110.00   0.50    1.50    --  107.46-121.00 -12.00  132
  6  ω     44.00 132.00   0.50    1.50    --  107.46-153.00-171.00  176
  7  ω     99.00 171.00   0.50    1.50    --  107.46 121.00  70.00  144
  8  ω   -101.00 -27.00   0.50    0.24    --  -38.50 -57.00-120.00  148
  9  ω    -44.00  31.00   0.50    0.24    --  -38.50  19.00-150.00  150
 10  ω     24.00  96.00   0.50    0.24    --   49.56-121.00 -12.00  144
 11  ω     46.00 116.00   0.50    0.24    --   49.56  37.00-150.00  140
 12  ω     45.00 113.00   0.50    1.50    --  107.46-125.00-150.00  136
 13  ω    103.00 172.00   0.50    1.50    --  107.46  77.00-180.00  138
 14  ω     39.00 116.00   0.50    1.50    --  107.46 -15.00 -30.00  154
 15  ω     97.00 170.00   0.50    1.50    --  107.46 125.00 -90.00  146
 16  ω     39.00 107.00   0.50    1.50    --  107.46 -94.00   0.00  136
 17  ω     39.00 116.00   0.50    1.50    --  107.46 -15.00 -90.00  154
 18  ω     39.00 111.00   0.50    1.50    --  107.46 -30.00-180.00  144
 19  ω     45.00 113.00   0.50    1.50    --  107.46-125.00  90.00  136
 20  ω     43.00 112.00   0.50    1.50    --  107.46 -45.00 -60.00  138
 21  ω     43.00 112.00   0.50    1.50    --  107.46 -45.00 150.00  138
 22  ω     38.00 113.00   0.50    0.24    --   49.56  57.00  60.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32569
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.200
_diffrn_reflns_theta_min         3.720
_exptl_absorpt_coefficient_mu    5.650
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       block
_exptl_crystal_F_000             1493
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0447
_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)+(0.0760P)²+2.7928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1319
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6172
_reflns_number_total             6546
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj04609e2.cif
_cod_data_source_block           complex-6
_cod_depositor_comments
'Adding full bibliography for 7062933--7062938.cif.'
_cod_original_formula_sum        'C30 H35.30 Cl Co N6 O9'
_cod_database_code               7062936
_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   0.602
_shelx_estimated_absorpt_t_min   0.398
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O6(0.65) H6F(0.65) H6G(0.65) O5(0.35)
3.a Free rotating group:
 O6(H6F,H6G)
3.b Rotating group:
 N5(H5A,H5B), N6(H6A,H6B)
3.c Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
3.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C24(H24), C20(H20), C25(H25), C22(H22), C21(H21), C26(H26), C27(H27),
 C17(H17), C7(H7), C29(H29), C30(H30), C12(H12), C4(H4)
3.e Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C6(H6C,H6D,H6E), C19(H19A,H19B,H19C), C3(H3A,H3B,H3C)
;
_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
;
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
Co1 Co 0.84197(3) 0.52901(2) 0.25246(2) 0.01419(11) Uani 1 1 d . . . . .
Cl1 Cl 1.02796(6) 0.80352(4) 0.51368(3) 0.02682(15) Uani 1 1 d . . . . .
O2 O 0.78047(15) 0.60479(9) 0.31154(9) 0.0182(3) Uani 1 1 d . . . . .
O1 O 0.75127(15) 0.44976(10) 0.28990(9) 0.0181(3) Uani 1 1 d . . . . .
O3 O 0.61885(17) 0.36074(10) 0.35523(10) 0.0252(4) Uani 1 1 d . . . . .
O4 O 0.66458(17) 0.68726(11) 0.39091(11) 0.0262(4) Uani 1 1 d . . . . .
N4 N 0.68842(18) 0.54923(11) 0.16272(11) 0.0168(4) Uani 1 1 d . . . . .
N3 N 0.98522(18) 0.51304(12) 0.34834(11) 0.0179(4) Uani 1 1 d . . . . .
N1 N 0.90828(18) 0.45714(12) 0.19178(11) 0.0175(4) Uani 1 1 d . . . . .
N5 N 1.2786(2) 0.48405(14) 0.56080(12) 0.0258(4) Uani 1 1 d . . . . .
H5A H 1.270645 0.438559 0.583400 0.031 Uiso 1 1 d R U . . .
H5B H 1.350921 0.484697 0.549493 0.031 Uiso 1 1 d R U . . .
C9 C 0.8783(2) 0.38336(13) 0.17863(13) 0.0189(4) Uani 1 1 d . . . . .
H9 H 0.917899 0.354607 0.146110 0.023 Uiso 1 1 calc R U . . .
N2 N 0.93508(17) 0.60564(12) 0.21539(11) 0.0175(4) Uani 1 1 d . . . . .
O8 O 1.0686(3) 0.74969(15) 0.57883(13) 0.0550(7) Uani 1 1 d . . . . .
O9 O 1.1170(2) 0.86835(15) 0.52449(16) 0.0502(6) Uani 1 1 d . . . . .
C1 C 0.7356(2) 0.37624(13) 0.26443(13) 0.0181(4) Uani 1 1 d . . . . .
O7 O 1.0164(3) 0.76465(13) 0.43953(12) 0.0444(6) Uani 1 1 d . . . . .
C13 C 0.8218(2) 0.71962(14) 0.23950(14) 0.0198(4) Uani 1 1 d . . . . .
C24 C 1.1405(2) 0.56873(15) 0.46189(13) 0.0209(5) Uani 1 1 d . . . . .
H24 H 1.179861 0.614738 0.489722 0.025 Uiso 1 1 calc R U . . .
C8 C 0.7899(2) 0.34116(13) 0.20921(13) 0.0189(4) Uani 1 1 d . . . . .
C20 C 0.7966(2) 0.80145(14) 0.22238(15) 0.0239(5) Uani 1 1 d . . . . .
H20 H 0.831717 0.826983 0.185652 0.029 Uiso 1 1 calc R U . . .
C25 C 1.0439(2) 0.57600(14) 0.39171(13) 0.0202(4) Uani 1 1 d . . . . .
H25 H 1.016949 0.627760 0.372677 0.024 Uiso 1 1 calc R U . . .
C28 C 0.4650(2) 0.59450(13) 0.04404(14) 0.0202(4) Uani 1 1 d . . . . .
C22 C 1.1177(2) 0.42807(14) 0.44804(13) 0.0203(4) Uani 1 1 d . . . . .
H22 H 1.140821 0.375635 0.466493 0.024 Uiso 1 1 calc R U . . .
C21 C 1.0225(2) 0.44001(14) 0.37825(13) 0.0186(4) Uani 1 1 d . . . . .
H21 H 0.980767 0.395022 0.349579 0.022 Uiso 1 1 calc R U . . .
C26 C 0.6880(2) 0.56633(13) 0.08747(13) 0.0192(4) Uani 1 1 d . . . . .
H26 H 0.765771 0.563250 0.075146 0.023 Uiso 1 1 calc R U . . .
C27 C 0.5813(2) 0.58787(14) 0.02797(13) 0.0206(5) Uani 1 1 d . . . . .
H27 H 0.586186 0.598334 -0.024199 0.025 Uiso 1 1 calc R U . . .
N6 N 0.3586(2) 0.61932(13) -0.01226(13) 0.0266(4) Uani 1 1 d . . . . .
H6A H 0.350616 0.594214 -0.057639 0.032 Uiso 1 1 d R U . . .
H6B H 0.291643 0.609342 0.003679 0.032 Uiso 1 1 d R U . . .
C15 C 0.7018(2) 0.72771(14) 0.33412(15) 0.0222(5) Uani 1 1 d . . . . .
C17 C 0.6778(2) 0.80687(14) 0.31597(16) 0.0256(5) Uani 1 1 d . . . . .
H17 H 0.630419 0.836632 0.343058 0.031 Uiso 1 1 calc R U . . .
C23 C 1.1810(2) 0.49298(15) 0.49234(13) 0.0194(4) Uani 1 1 d . . . . .
C7 C 0.7623(2) 0.26122(14) 0.18402(14) 0.0229(5) Uani 1 1 d . . . . .
H7 H 0.800146 0.238828 0.147039 0.027 Uiso 1 1 calc R U . . .
C29 C 0.4652(2) 0.57488(14) 0.12184(14) 0.0211(5) Uani 1 1 d . . . . .
H29 H 0.388540 0.576692 0.135643 0.025 Uiso 1 1 calc R U . . .
O10 O 0.9087(2) 0.83651(18) 0.51329(15) 0.0551(7) Uani 1 1 d . . . . .
C30 C 0.5758(2) 0.55314(14) 0.17785(14) 0.0198(4) Uani 1 1 d . . . . .
H30 H 0.573213 0.540143 0.229981 0.024 Uiso 1 1 calc R U . . .
C10 C 0.9963(2) 0.49246(15) 0.15261(14) 0.0215(5) Uani 1 1 d . . . . .
H10A H 0.952411 0.501799 0.095300 0.026 Uiso 1 1 calc R U . . .
H10B H 1.068767 0.456439 0.157148 0.026 Uiso 1 1 calc R U . . .
C12 C 0.9123(2) 0.68079(14) 0.20880(13) 0.0190(4) Uani 1 1 d . . . . .
H12 H 0.958226 0.712117 0.181996 0.023 Uiso 1 1 calc R U . . .
C5 C 0.6816(2) 0.21575(14) 0.21232(15) 0.0244(5) Uani 1 1 d . . . . .
C2 C 0.6597(2) 0.32566(14) 0.29683(14) 0.0213(5) Uani 1 1 d . . . . .
C14 C 0.7685(2) 0.68038(13) 0.29323(13) 0.0176(4) Uani 1 1 d . . . . .
C11 C 1.0422(2) 0.57039(14) 0.19459(14) 0.0201(4) Uani 1 1 d . . . . .
H11A H 1.113886 0.561034 0.243363 0.024 Uiso 1 1 calc R U . . .
H11B H 1.071020 0.606315 0.158928 0.024 Uiso 1 1 calc R U . . .
C18 C 0.7226(2) 0.84438(14) 0.25770(17) 0.0272(5) Uani 1 1 d . . . . .
C16 C 0.6227(3) 0.73258(18) 0.44688(17) 0.0334(6) Uani 1 1 d . . . . .
H16A H 0.540812 0.757086 0.419652 0.050 Uiso 1 1 calc R U . . .
H16B H 0.684949 0.774055 0.469945 0.050 Uiso 1 1 calc R U . . .
H16C H 0.613533 0.697710 0.489472 0.050 Uiso 1 1 calc R U . . .
C6 C 0.6457(3) 0.13230(15) 0.18329(19) 0.0326(6) Uani 1 1 d . . . . .
H6C H 0.554120 0.129529 0.157192 0.049 Uiso 1 1 calc R U . . .
H6D H 0.668964 0.095729 0.228751 0.049 Uiso 1 1 calc R U . . .
H6E H 0.690632 0.117441 0.145066 0.049 Uiso 1 1 calc R U . . .
C4 C 0.6329(2) 0.24905(15) 0.27051(15) 0.0250(5) Uani 1 1 d . . . . .
H4 H 0.580023 0.217644 0.292244 0.030 Uiso 1 1 calc R U . . .
C19 C 0.6870(3) 0.92972(16) 0.2355(2) 0.0343(6) Uani 1 1 d . . . . .
H19A H 0.734364 0.949113 0.200190 0.051 Uiso 1 1 calc R U . . .
H19B H 0.707719 0.962209 0.284008 0.051 Uiso 1 1 calc R U . . .
H19C H 0.595984 0.933150 0.207984 0.051 Uiso 1 1 calc R U . . .
C3 C 0.5661(3) 0.31020(18) 0.40211(17) 0.0346(6) Uani 1 1 d . . . . .
H3A H 0.485815 0.288218 0.368560 0.052 Uiso 1 1 calc R U . . .
H3B H 0.551070 0.340772 0.445864 0.052 Uiso 1 1 calc R U . . .
H3C H 0.625288 0.266845 0.424139 0.052 Uiso 1 1 calc R U . . .
O6 O 0.7957(10) 0.5278(6) -0.0613(7) 0.147(4) Uani 0.65 1 d G . P . .
H6F H 0.857563 0.561899 -0.049123 0.221 Uiso 0.65 1 d G U P . .
H6G H 0.832628 0.481888 -0.050586 0.221 Uiso 0.65 1 d G U P . .
O5 O 0.493(2) 0.4586(9) 0.4920(16) 0.182(10) Uani 0.35 1 d . . P A 1
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'
Cl Cl 0.3639 0.7018 '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
O2 Co1 O1 88.35(7) . . ?
O2 Co1 N4 87.48(7) . . ?
O2 Co1 N3 87.31(8) . . ?
O2 Co1 N1 177.16(8) . . ?
O1 Co1 N4 88.86(7) . . ?
O1 Co1 N3 88.93(7) . . ?
N3 Co1 N4 174.40(8) . . ?
N1 Co1 O1 94.48(8) . . ?
N1 Co1 N4 92.71(8) . . ?
N1 Co1 N3 92.59(8) . . ?
N2 Co1 O2 92.86(8) . . ?
N2 Co1 O1 178.54(8) . . ?
N2 Co1 N4 92.00(8) . . ?
N2 Co1 N3 90.32(8) . . ?
N2 Co1 N1 84.30(9) . . ?
O8 Cl1 O9 109.74(18) . . ?
O8 Cl1 O7 111.12(14) . . ?
O8 Cl1 O10 108.71(17) . . ?
O7 Cl1 O9 109.77(14) . . ?
O7 Cl1 O10 110.08(16) . . ?
O10 Cl1 O9 107.33(16) . . ?
C14 O2 Co1 123.18(15) . . ?
C1 O1 Co1 125.14(15) . . ?
C2 O3 C3 117.2(2) . . ?
C15 O4 C16 117.7(2) . . ?
C26 N4 Co1 124.67(16) . . ?
C26 N4 C30 116.6(2) . . ?
C30 N4 Co1 118.44(15) . . ?
C25 N3 Co1 120.34(16) . . ?
C25 N3 C21 117.14(19) . . ?
C21 N3 Co1 122.25(16) . . ?
C9 N1 Co1 126.42(17) . . ?
C9 N1 C10 118.4(2) . . ?
C10 N1 Co1 115.06(15) . . ?
H5A N5 H5B 109.5 . . ?
C23 N5 H5A 109.5 . . ?
C23 N5 H5B 109.5 . . ?
N1 C9 H9 117.4 . . ?
N1 C9 C8 125.3(2) . . ?
C8 C9 H9 117.4 . . ?
C12 N2 Co1 126.25(16) . . ?
C12 N2 C11 121.8(2) . . ?
C11 N2 Co1 111.98(15) . . ?
O1 C1 C8 126.1(2) . . ?
O1 C1 C2 117.5(2) . . ?
C8 C1 C2 116.4(2) . . ?
C20 C13 C12 118.7(2) . . ?
C14 C13 C20 119.9(2) . . ?
C14 C13 C12 121.0(2) . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.7(2) . . ?
C23 C24 H24 120.1 . . ?
C1 C8 C9 121.7(2) . . ?
C1 C8 C7 120.9(2) . . ?
C7 C8 C9 117.3(2) . . ?
C13 C20 H20 119.2 . . ?
C18 C20 C13 121.5(2) . . ?
C18 C20 H20 119.2 . . ?
N3 C25 C24 123.2(2) . . ?
N3 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C27 C28 C29 116.3(2) . . ?
N6 C28 C27 121.8(2) . . ?
N6 C28 C29 121.9(2) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
N3 C21 C22 122.9(2) . . ?
N3 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
N4 C26 H26 118.2 . . ?
N4 C26 C27 123.5(2) . . ?
C27 C26 H26 118.2 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
C28 N6 H6A 109.8 . . ?
C28 N6 H6B 109.7 . . ?
H6A N6 H6B 109.2 . . ?
O4 C15 C17 124.8(2) . . ?
O4 C15 C14 113.8(2) . . ?
C17 C15 C14 121.4(2) . . ?
C15 C17 H17 119.5 . . ?
C15 C17 C18 121.0(2) . . ?
C18 C17 H17 119.5 . . ?
N5 C23 C24 120.9(2) . . ?
N5 C23 C22 122.4(2) . . ?
C22 C23 C24 116.7(2) . . ?
C8 C7 H7 119.4 . . ?
C5 C7 C8 121.1(2) . . ?
C5 C7 H7 119.4 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29 120.0 . . ?
N4 C30 C29 123.4(2) . . ?
N4 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
N1 C10 H10A 110.3 . . ?
N1 C10 H10B 110.3 . . ?
N1 C10 C11 107.14(19) . . ?
H10A C10 H10B 108.5 . . ?
C11 C10 H10A 110.3 . . ?
C11 C10 H10B 110.3 . . ?
N2 C12 C13 123.8(2) . . ?
N2 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C7 C5 C6 122.1(3) . . ?
C7 C5 C4 118.1(2) . . ?
C4 C5 C6 119.9(2) . . ?
O3 C2 C1 113.9(2) . . ?
O3 C2 C4 124.8(2) . . ?
C4 C2 C1 121.4(2) . . ?
O2 C14 C13 125.8(2) . . ?
O2 C14 C15 116.9(2) . . ?
C13 C14 C15 117.2(2) . . ?
N2 C11 C10 107.08(18) . . ?
N2 C11 H11A 110.3 . . ?
N2 C11 H11B 110.3 . . ?
C10 C11 H11A 110.3 . . ?
C10 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
C20 C18 C17 118.5(2) . . ?
C20 C18 C19 122.0(3) . . ?
C17 C18 C19 119.5(2) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C6 H6C 109.5 . . ?
C5 C6 H6D 109.5 . . ?
C5 C6 H6E 109.5 . . ?
H6C C6 H6D 109.5 . . ?
H6C C6 H6E 109.5 . . ?
H6D C6 H6E 109.5 . . ?
C5 C4 H4 119.0 . . ?
C2 C4 C5 121.9(2) . . ?
C2 C4 H4 119.0 . . ?
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 . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H6F O6 H6G 104.5 . . ?
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
Co1 O2 1.8958(16) . ?
Co1 O1 1.9026(17) . ?
Co1 N4 1.9699(19) . ?
Co1 N3 1.9543(19) . ?
Co1 N1 1.900(2) . ?
Co1 N2 1.8857(19) . ?
Cl1 O8 1.423(2) . ?
Cl1 O9 1.445(2) . ?
Cl1 O7 1.429(2) . ?
Cl1 O10 1.430(2) . ?
O2 C14 1.311(3) . ?
O1 C1 1.312(3) . ?
O3 C2 1.372(3) . ?
O3 C3 1.425(3) . ?
O4 C15 1.369(3) . ?
O4 C16 1.427(3) . ?
N4 C26 1.351(3) . ?
N4 C30 1.351(3) . ?
N3 C25 1.353(3) . ?
N3 C21 1.354(3) . ?
N1 C9 1.290(3) . ?
N1 C10 1.476(3) . ?
N5 H5A 0.8801 . ?
N5 H5B 0.8801 . ?
N5 C23 1.362(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.438(3) . ?
N2 C12 1.290(3) . ?
N2 C11 1.467(3) . ?
C1 C8 1.414(3) . ?
C1 C2 1.429(3) . ?
C13 C20 1.422(3) . ?
C13 C12 1.429(3) . ?
C13 C14 1.418(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(3) . ?
C24 C23 1.405(3) . ?
C8 C7 1.423(3) . ?
C20 H20 0.9500 . ?
C20 C18 1.372(4) . ?
C25 H25 0.9500 . ?
C28 C27 1.402(3) . ?
C28 N6 1.357(3) . ?
C28 C29 1.405(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.370(3) . ?
C22 C23 1.403(3) . ?
C21 H21 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.370(3) . ?
C27 H27 0.9500 . ?
N6 H6A 0.8829 . ?
N6 H6B 0.8826 . ?
C15 C17 1.379(3) . ?
C15 C14 1.419(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.413(4) . ?
C7 H7 0.9500 . ?
C7 C5 1.377(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.371(3) . ?
C30 H30 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.518(3) . ?
C12 H12 0.9500 . ?
C5 C6 1.509(3) . ?
C5 C4 1.407(4) . ?
C2 C4 1.374(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C18 C19 1.512(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C6 H6C 0.9800 . ?
C6 H6D 0.9800 . ?
C6 H6E 0.9800 . ?
C4 H4 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O6 H6F 0.8701 . ?
O6 H6G 0.8698 . ?
O5 O5 1.42(3) 3_666 ?
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
N5 H5A O2 0.88 2.21 2.928(3) 138.6 3_766
N5 H5A O4 0.88 2.24 3.023(3) 147.8 3_766
N5 H5B O5 0.88 2.15 2.996(16) 160.7 1_655
N5 H5B O5 0.88 2.28 3.098(17) 154.9 3_766
N6 H6B O9 0.88 2.11 2.939(3) 157.2 4_475
O6 H6F O10 0.87 2.02 2.744(12) 139.9 4_575
O6 H6G O9 0.87 2.01 2.865(11) 168.2 2_745
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 O2 C14 C13 -13.8(3) . . . . ?
Co1 O2 C14 C15 169.71(15) . . . . ?
Co1 O1 C1 C8 4.7(3) . . . . ?
Co1 O1 C1 C2 -177.25(14) . . . . ?
Co1 N4 C26 C27 -173.26(18) . . . . ?
Co1 N4 C30 C29 173.05(18) . . . . ?
Co1 N3 C25 C24 176.40(18) . . . . ?
Co1 N3 C21 C22 -175.89(17) . . . . ?
Co1 N1 C9 C8 -1.3(3) . . . . ?
Co1 N1 C10 C11 18.7(2) . . . . ?
Co1 N2 C12 C13 9.2(3) . . . . ?
Co1 N2 C11 C10 40.6(2) . . . . ?
O2 Co1 N2 C12 -24.2(2) . . . . ?
O2 Co1 N2 C11 155.08(14) . . . . ?
O1 Co1 O2 C14 -154.96(17) . . . . ?
O1 Co1 N1 C9 7.5(2) . . . . ?
O1 Co1 N1 C10 -176.57(15) . . . . ?
O1 C1 C8 C9 4.5(3) . . . . ?
O1 C1 C8 C7 -177.9(2) . . . . ?
O1 C1 C2 O3 -3.8(3) . . . . ?
O1 C1 C2 C4 176.6(2) . . . . ?
O3 C2 C4 C5 -177.7(2) . . . . ?
O4 C15 C17 C18 178.4(2) . . . . ?
O4 C15 C14 O2 3.2(3) . . . . ?
O4 C15 C14 C13 -173.53(19) . . . . ?
N4 Co1 O2 C14 -66.03(17) . . . . ?
N4 Co1 N1 C9 -81.5(2) . . . . ?
N4 Co1 N1 C10 94.36(16) . . . . ?
N4 Co1 N2 C12 63.4(2) . . . . ?
N4 Co1 N2 C11 -117.34(15) . . . . ?
N4 C26 C27 C28 1.1(4) . . . . ?
N3 Co1 O2 C14 116.04(17) . . . . ?
N3 Co1 N1 C9 96.6(2) . . . . ?
N3 Co1 N1 C10 -87.45(16) . . . . ?
N3 Co1 N2 C12 -111.5(2) . . . . ?
N3 Co1 N2 C11 67.76(15) . . . . ?
N1 Co1 N2 C12 155.9(2) . . . . ?
N1 Co1 N2 C11 -24.81(15) . . . . ?
N1 C9 C8 C1 -6.4(3) . . . . ?
N1 C9 C8 C7 175.9(2) . . . . ?
N1 C10 C11 N2 -36.5(2) . . . . ?
C9 N1 C10 C11 -165.0(2) . . . . ?
C9 C8 C7 C5 178.0(2) . . . . ?
N2 Co1 O2 C14 25.85(17) . . . . ?
N2 Co1 N1 C9 -173.3(2) . . . . ?
N2 Co1 N1 C10 2.62(15) . . . . ?
C1 C8 C7 C5 0.3(3) . . . . ?
C1 C2 C4 C5 1.9(4) . . . . ?
C13 C20 C18 C17 4.0(4) . . . . ?
C13 C20 C18 C19 -175.4(2) . . . . ?
C8 C1 C2 O3 174.46(19) . . . . ?
C8 C1 C2 C4 -5.2(3) . . . . ?
C8 C7 C5 C6 176.8(2) . . . . ?
C8 C7 C5 C4 -3.7(3) . . . . ?
C20 C13 C12 N2 -174.4(2) . . . . ?
C20 C13 C14 O2 177.2(2) . . . . ?
C20 C13 C14 C15 -6.4(3) . . . . ?
C25 N3 C21 C22 -1.9(3) . . . . ?
C25 C24 C23 N5 178.4(2) . . . . ?
C25 C24 C23 C22 -0.4(3) . . . . ?
C28 C29 C30 N4 0.0(4) . . . . ?
C21 N3 C25 C24 2.3(3) . . . . ?
C21 C22 C23 N5 -178.0(2) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C26 N4 C30 C29 -1.5(3) . . . . ?
C27 C28 C29 C30 1.9(3) . . . . ?
N6 C28 C27 C26 176.8(2) . . . . ?
N6 C28 C29 C30 -177.4(2) . . . . ?
C15 C17 C18 C20 -3.4(4) . . . . ?
C15 C17 C18 C19 175.9(2) . . . . ?
C17 C15 C14 O2 -176.3(2) . . . . ?
C17 C15 C14 C13 7.0(3) . . . . ?
C23 C24 C25 N3 -1.1(4) . . . . ?
C23 C22 C21 N3 0.4(4) . . . . ?
C7 C5 C4 C2 2.6(4) . . . . ?
C29 C28 C27 C26 -2.5(3) . . . . ?
C30 N4 C26 C27 0.9(3) . . . . ?
C10 N1 C9 C8 -177.1(2) . . . . ?
C12 N2 C11 C10 -140.1(2) . . . . ?
C12 C13 C20 C18 -172.1(2) . . . . ?
C12 C13 C14 O2 -9.9(3) . . . . ?
C12 C13 C14 C15 166.6(2) . . . . ?
C2 C1 C8 C9 -173.6(2) . . . . ?
C2 C1 C8 C7 4.1(3) . . . . ?
C14 C13 C20 C18 1.0(4) . . . . ?
C14 C13 C12 N2 12.6(3) . . . . ?
C14 C15 C17 C18 -2.2(4) . . . . ?
C11 N2 C12 C13 -170.0(2) . . . . ?
C16 O4 C15 C17 -14.2(3) . . . . ?
C16 O4 C15 C14 166.3(2) . . . . ?
C6 C5 C4 C2 -177.8(2) . . . . ?
C3 O3 C2 C1 -167.0(2) . . . . ?
C3 O3 C2 C4 12.6(3) . . . . ?
