#------------------------------------------------------------------------------
#$Date: 2023-11-06 10:05:31 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287401 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/27/7062726.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_7062726
loop_
_publ_author_name
'Chen, Min'
'Sun, Dameng'
'Li, Jiahe'
'Wang, Zhiyuan'
'Liu, Hongming'
'Pan, Lixia'
'Chen, Hailan'
'Ma, Zhen'
_publ_section_title
;
 Cobalt(ii) terpyridine complexes: synthesis, characterization,
 antiproliferative activity and molecular docking with proteins and DNA
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18785
_journal_page_last               18793
_journal_paper_doi               10.1039/D3NJ03445C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C44 H34 Co N6 O2, 2(Cl)'
_chemical_formula_sum            'C44 H34 Cl2 Co N6 O2'
_chemical_formula_weight         808.60
_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             2022-03-24
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-07-21 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                106.16(3)
_cell_angle_beta                 94.85(3)
_cell_angle_gamma                97.02(3)
_cell_formula_units_Z            2
_cell_length_a                   10.725(2)
_cell_length_b                   11.525(2)
_cell_length_c                   19.766(4)
_cell_measurement_reflns_used    11110
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.4020
_cell_measurement_theta_min      3.6800
_cell_volume                     2311.0(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24031
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.525
_diffrn_reflns_theta_min         2.877
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74437
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.855
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         10726
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0647
_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)+(0.1213P)²+0.4682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2147
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7891
_reflns_number_total             10726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj03445c2.cif
_cod_data_source_block           e
_cod_depositor_comments
'Adding full bibliography for 7062723--7062728.cif.'
_cod_database_code               7062726
_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   0.969
_shelx_estimated_absorpt_t_min   0.944
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C41 \\sim O2A-C41
 with sigma of 0.02
 O2-C44 \\sim O2A-C44A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2A \\sim C41 \\sim C44A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O2 \\sim C41 \\sim C44: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C44A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
4. Rigid body (RIGU) restrains
 O2, C41, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O2A, C41, C44A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(O2A)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(1)
 Sof(O2)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C26(H26), C29(H29), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37),
 C39(H39), C40(H40), C42(H42), C43(H43)
6.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C44(H44A,H44B,H44C), C44A(H44D,H44E,H44F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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 0.62774(3) 0.65840(3) 0.27856(2) 0.04011(14) Uani 1 1 d . . . . .
O2 O 0.3295(15) 0.8416(14) 0.7717(6) 0.088(3) Uani 0.508(9) 1 d D U P A 1
O2A O 0.3646(13) 0.8708(13) 0.7799(5) 0.075(3) Uani 0.492(9) 1 d D U P A 2
O3 O 0.9531(3) 0.4440(3) -0.20736(12) 0.0858(9) Uani 1 1 d . . . . .
N1 N 0.6792(2) 0.6241(2) 0.18855(11) 0.0436(5) Uani 1 1 d . . . . .
N2 N 0.4933(2) 0.5252(2) 0.23057(11) 0.0428(5) Uani 1 1 d . . . . .
N3 N 0.7750(2) 0.7831(2) 0.29997(12) 0.0450(5) Uani 1 1 d . . . . .
N4 N 0.7240(2) 0.5512(2) 0.31439(11) 0.0412(5) Uani 1 1 d . . . . .
N5 N 0.5772(2) 0.6924(2) 0.36870(11) 0.0410(5) Uani 1 1 d . . . . .
N6 N 0.5193(2) 0.7770(2) 0.26925(11) 0.0436(5) Uani 1 1 d . . . . .
C1 C 0.3938(3) 0.4821(3) 0.25831(15) 0.0461(6) Uani 1 1 d . . . . .
H1 H 0.385778 0.517624 0.305805 0.055 Uiso 1 1 calc R U . . .
C2 C 0.3049(3) 0.3881(3) 0.21898(17) 0.0564(7) Uani 1 1 d . . . . .
H2 H 0.236998 0.360428 0.239662 0.068 Uiso 1 1 calc R U . . .
C3 C 0.3146(3) 0.3336(3) 0.14885(18) 0.0605(8) Uani 1 1 d . . . . .
H3 H 0.253740 0.269113 0.121804 0.073 Uiso 1 1 calc R U . . .
C4 C 0.4161(3) 0.3758(3) 0.11896(16) 0.0555(7) Uani 1 1 d . . . . .
H4 H 0.425295 0.339631 0.071704 0.067 Uiso 1 1 calc R U . . .
C5 C 0.5040(3) 0.4732(3) 0.16088(14) 0.0463(6) Uani 1 1 d . . . . .
C6 C 0.6138(3) 0.5292(3) 0.13636(14) 0.0471(6) Uani 1 1 d . . . . .
C7 C 0.6553(3) 0.4982(3) 0.07012(14) 0.0525(7) Uani 1 1 d . . . . .
H7 H 0.610103 0.433076 0.033866 0.063 Uiso 1 1 calc R U . . .
C8 C 0.7648(3) 0.5643(3) 0.05726(15) 0.0523(7) Uani 1 1 d . . . . .
C9 C 0.8283(3) 0.6622(3) 0.11304(15) 0.0514(7) Uani 1 1 d . . . . .
H9 H 0.901215 0.708214 0.106383 0.062 Uiso 1 1 calc R U . . .
C10 C 0.7833(3) 0.6907(3) 0.17792(14) 0.0464(6) Uani 1 1 d . . . . .
C11 C 0.8368(3) 0.7877(3) 0.24320(14) 0.0456(6) Uani 1 1 d . . . . .
C12 C 0.9396(3) 0.8753(3) 0.24903(17) 0.0585(8) Uani 1 1 d . . . . .
H12 H 0.979668 0.878472 0.209532 0.070 Uiso 1 1 calc R U . . .
C13 C 0.9826(3) 0.9590(3) 0.31499(19) 0.0651(9) Uani 1 1 d . . . . .
H13 H 1.052146 1.018868 0.320355 0.078 Uiso 1 1 calc R U . . .
C14 C 0.9209(3) 0.9519(3) 0.37196(18) 0.0597(8) Uani 1 1 d . . . . .
H14 H 0.949105 1.006634 0.416552 0.072 Uiso 1 1 calc R U . . .
C15 C 0.8176(3) 0.8641(3) 0.36312(15) 0.0495(7) Uani 1 1 d . . . . .
H15 H 0.775942 0.860697 0.402091 0.059 Uiso 1 1 calc R U . . .
C16 C 0.8131(3) 0.5296(3) -0.01215(15) 0.0546(7) Uani 1 1 d . . . . .
C17 C 0.7646(4) 0.4197(4) -0.06426(18) 0.0689(9) Uani 1 1 d . . . . .
H17 H 0.701132 0.365967 -0.054825 0.083 Uiso 1 1 calc R U . . .
C18 C 0.8094(4) 0.3896(4) -0.12954(18) 0.0697(10) Uani 1 1 d . . . . .
H18 H 0.774893 0.316514 -0.163567 0.084 Uiso 1 1 calc R U . . .
C19 C 0.9032(3) 0.4653(4) -0.14452(16) 0.0636(9) Uani 1 1 d . . . . .
C20 C 0.9558(3) 0.5734(4) -0.09329(17) 0.0724(11) Uani 1 1 d . . . . .
H20 H 1.021621 0.624842 -0.102578 0.087 Uiso 1 1 calc R U . . .
C21 C 0.9098(3) 0.6042(4) -0.02831(17) 0.0682(9) Uani 1 1 d . . . . .
H21 H 0.945011 0.677316 0.005469 0.082 Uiso 1 1 calc R U . . .
C22 C 0.8868(4) 0.3509(4) -0.26588(18) 0.0774(11) Uani 1 1 d . . . . .
H22A H 0.931916 0.345026 -0.306342 0.116 Uiso 1 1 calc R U . . .
H22B H 0.803877 0.369714 -0.276346 0.116 Uiso 1 1 calc R U . . .
H22C H 0.879347 0.274474 -0.254910 0.116 Uiso 1 1 calc R U . . .
C23 C 0.8060(3) 0.4826(3) 0.28071(16) 0.0522(7) Uani 1 1 d . . . . .
H23 H 0.815530 0.479877 0.233988 0.063 Uiso 1 1 calc R U . . .
C24 C 0.8759(3) 0.4167(3) 0.31342(18) 0.0626(9) Uani 1 1 d . . . . .
H24 H 0.933384 0.371739 0.289356 0.075 Uiso 1 1 calc R U . . .
C25 C 0.8606(3) 0.4176(3) 0.38188(18) 0.0590(8) Uani 1 1 d . . . . .
H25 H 0.906666 0.372472 0.404271 0.071 Uiso 1 1 calc R U . . .
C26 C 0.7760(3) 0.4863(3) 0.41712(15) 0.0506(7) Uani 1 1 d . . . . .
H26 H 0.763992 0.487450 0.463343 0.061 Uiso 1 1 calc R U . . .
C27 C 0.7092(3) 0.5533(2) 0.38255(13) 0.0407(6) Uani 1 1 d . . . . .
C28 C 0.6213(3) 0.6346(2) 0.41426(13) 0.0395(5) Uani 1 1 d . . . . .
C29 C 0.5847(3) 0.6578(3) 0.48119(13) 0.0433(6) Uani 1 1 d . . . . .
H29 H 0.613767 0.616318 0.512085 0.052 Uiso 1 1 calc R U . . .
C30 C 0.5031(3) 0.7443(2) 0.50287(13) 0.0415(6) Uani 1 1 d . . . . .
C31 C 0.4602(3) 0.8028(3) 0.45388(13) 0.0431(6) Uani 1 1 d . . . . .
H31 H 0.405885 0.860151 0.466373 0.052 Uiso 1 1 calc R U . . .
C32 C 0.4986(3) 0.7751(2) 0.38730(13) 0.0411(6) Uani 1 1 d . . . . .
C33 C 0.4642(3) 0.8242(3) 0.32834(13) 0.0435(6) Uani 1 1 d . . . . .
C34 C 0.3821(3) 0.9092(3) 0.33032(16) 0.0536(7) Uani 1 1 d . . . . .
H34 H 0.345489 0.940923 0.371197 0.064 Uiso 1 1 calc R U . . .
C35 C 0.3559(4) 0.9457(3) 0.27037(18) 0.0648(9) Uani 1 1 d . . . . .
H35 H 0.300522 1.001852 0.270261 0.078 Uiso 1 1 calc R U . . .
C36 C 0.4129(4) 0.8980(3) 0.21034(18) 0.0651(9) Uani 1 1 d . . . . .
H36 H 0.396090 0.921911 0.169698 0.078 Uiso 1 1 calc R U . . .
C37 C 0.4945(3) 0.8147(3) 0.21136(15) 0.0531(7) Uani 1 1 d . . . . .
H37 H 0.533418 0.783835 0.171240 0.064 Uiso 1 1 calc R U . . .
C38 C 0.4617(3) 0.7721(3) 0.57425(14) 0.0450(6) Uani 1 1 d . . . . .
C39 C 0.5259(3) 0.7401(3) 0.62917(15) 0.0562(8) Uani 1 1 d . . . . .
H39 H 0.595528 0.699617 0.620753 0.067 Uiso 1 1 calc R U . . .
C40 C 0.4871(4) 0.7680(3) 0.69591(16) 0.0680(10) Uani 1 1 d . . . . .
H40 H 0.530269 0.745420 0.731905 0.082 Uiso 1 1 calc R U . . .
C41 C 0.3859(4) 0.8282(3) 0.70961(16) 0.0690(10) Uani 1 1 d D U . . .
C42 C 0.3207(4) 0.8596(3) 0.65635(18) 0.0661(9) Uani 1 1 d . . . . .
H42 H 0.250783 0.899367 0.665277 0.079 Uiso 1 1 calc R U . . .
C43 C 0.3586(3) 0.8321(3) 0.58961(16) 0.0552(7) Uani 1 1 d . . . . .
H43 H 0.314021 0.854385 0.553979 0.066 Uiso 1 1 calc R U . . .
C44 C 0.2511(11) 0.9155(10) 0.7936(5) 0.110(4) Uani 0.508(9) 1 d D U P A 1
H44A H 0.171202 0.869640 0.795662 0.166 Uiso 0.508(9) 1 calc R U P A 1
H44B H 0.239617 0.963365 0.761494 0.166 Uiso 0.508(9) 1 calc R U P A 1
H44C H 0.283812 0.968634 0.840090 0.166 Uiso 0.508(9) 1 calc R U P A 1
C44A C 0.4076(11) 0.8390(10) 0.8342(5) 0.099(3) Uani 0.492(9) 1 d D U P A 2
H44D H 0.378009 0.753953 0.827034 0.148 Uiso 0.492(9) 1 calc R U P A 2
H44E H 0.378235 0.886791 0.876139 0.148 Uiso 0.492(9) 1 calc R U P A 2
H44F H 0.498481 0.852852 0.839735 0.148 Uiso 0.492(9) 1 calc R U P A 2
Cl1 Cl 0.77686(14) 1.00077(16) 0.52915(7) 0.1152(5) Uani 1 1 d . . . . .
Cl2 Cl 0.75667(14) 0.48409(15) 0.59382(6) 0.1084(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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 Co1 N2 82.10(10) . . ?
N1 Co1 N3 81.90(10) . . ?
N1 Co1 N4 97.64(10) . . ?
N1 Co1 N6 98.21(10) . . ?
N2 Co1 N4 92.16(10) . . ?
N3 Co1 N2 163.97(9) . . ?
N3 Co1 N4 90.89(10) . . ?
N3 Co1 N6 90.48(10) . . ?
N5 Co1 N1 179.65(10) . . ?
N5 Co1 N2 98.04(10) . . ?
N5 Co1 N3 97.96(10) . . ?
N5 Co1 N4 82.04(10) . . ?
N5 Co1 N6 82.11(10) . . ?
N6 Co1 N2 90.87(10) . . ?
N6 Co1 N4 164.12(9) . . ?
C44 O2 C41 126.0(15) . . ?
C44A O2A C41 129.0(13) . . ?
C19 O3 C22 117.8(3) . . ?
C6 N1 Co1 118.83(19) . . ?
C10 N1 Co1 119.37(19) . . ?
C10 N1 C6 121.7(2) . . ?
C1 N2 Co1 127.31(19) . . ?
C1 N2 C5 118.7(2) . . ?
C5 N2 Co1 113.97(19) . . ?
C11 N3 Co1 114.49(19) . . ?
C15 N3 Co1 126.5(2) . . ?
C15 N3 C11 119.0(3) . . ?
C23 N4 Co1 127.07(19) . . ?
C23 N4 C27 118.7(2) . . ?
C27 N4 Co1 114.16(18) . . ?
C28 N5 Co1 119.24(18) . . ?
C32 N5 Co1 119.25(18) . . ?
C32 N5 C28 121.5(2) . . ?
C33 N6 Co1 114.22(18) . . ?
C37 N6 Co1 126.7(2) . . ?
C37 N6 C33 119.1(3) . . ?
N2 C1 H1 119.1 . . ?
N2 C1 C2 121.9(3) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.3(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.7(3) . . ?
C5 C4 H4 120.7 . . ?
N2 C5 C4 121.3(3) . . ?
N2 C5 C6 113.8(3) . . ?
C4 C5 C6 124.8(3) . . ?
N1 C6 C5 111.1(2) . . ?
N1 C6 C7 119.4(3) . . ?
C7 C6 C5 129.4(3) . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.5(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C16 121.3(3) . . ?
C9 C8 C7 117.6(3) . . ?
C9 C8 C16 121.1(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
N1 C10 C9 120.6(3) . . ?
N1 C10 C11 110.8(2) . . ?
C9 C10 C11 128.6(3) . . ?
N3 C11 C10 113.3(2) . . ?
N3 C11 C12 121.5(3) . . ?
C12 C11 C10 125.2(3) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.9(3) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(3) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
N3 C15 C14 121.8(3) . . ?
N3 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C8 121.9(3) . . ?
C21 C16 C8 121.2(3) . . ?
C21 C16 C17 116.9(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
O3 C19 C20 115.4(3) . . ?
C18 C19 O3 125.1(3) . . ?
C18 C19 C20 119.5(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 121.9(3) . . ?
C16 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 H23 119.0 . . ?
N4 C23 C24 121.9(3) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.3(3) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.0(3) . . ?
C27 C26 H26 120.5 . . ?
N4 C27 C26 121.3(2) . . ?
N4 C27 C28 113.5(2) . . ?
C26 C27 C28 125.1(2) . . ?
N5 C28 C27 111.0(2) . . ?
N5 C28 C29 120.3(2) . . ?
C29 C28 C27 128.7(2) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C38 121.7(2) . . ?
C31 C30 C29 117.8(2) . . ?
C31 C30 C38 120.5(2) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(2) . . ?
C32 C31 H31 120.1 . . ?
N5 C32 C31 120.6(2) . . ?
N5 C32 C33 110.8(2) . . ?
C31 C32 C33 128.6(2) . . ?
N6 C33 C32 113.6(2) . . ?
N6 C33 C34 121.6(3) . . ?
C34 C33 C32 124.8(2) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.7(3) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.4(3) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.5(3) . . ?
C37 C36 H36 120.2 . . ?
N6 C37 C36 121.5(3) . . ?
N6 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C39 C38 C30 121.2(3) . . ?
C43 C38 C30 121.4(3) . . ?
C43 C38 C39 117.4(3) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.7(3) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 O2 123.4(9) . . ?
C40 C41 O2A 117.6(8) . . ?
C40 C41 C42 119.8(3) . . ?
C42 C41 O2 115.8(9) . . ?
C42 C41 O2A 122.0(8) . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(3) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 119.2 . . ?
C42 C43 C38 121.6(3) . . ?
C42 C43 H43 119.2 . . ?
O2 C44 H44A 109.5 . . ?
O2 C44 H44B 109.5 . . ?
O2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O2A C44A H44D 109.5 . . ?
O2A C44A H44E 109.5 . . ?
O2A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 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
Co1 N1 1.859(2) . ?
Co1 N2 1.937(3) . ?
Co1 N3 1.932(3) . ?
Co1 N4 1.941(2) . ?
Co1 N5 1.857(2) . ?
Co1 N6 1.936(3) . ?
O2 C41 1.394(10) . ?
O2 C44 1.284(17) . ?
O2A C41 1.387(9) . ?
O2A C44A 1.295(17) . ?
O3 C19 1.366(4) . ?
O3 C22 1.406(5) . ?
N1 C6 1.347(4) . ?
N1 C10 1.342(4) . ?
N2 C1 1.344(3) . ?
N2 C5 1.362(3) . ?
N3 C11 1.360(3) . ?
N3 C15 1.337(4) . ?
N4 C23 1.348(4) . ?
N4 C27 1.364(3) . ?
N5 C28 1.348(3) . ?
N5 C32 1.344(3) . ?
N6 C33 1.360(3) . ?
N6 C37 1.350(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.357(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(4) . ?
C5 C6 1.457(4) . ?
C6 C7 1.385(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.401(4) . ?
C8 C9 1.395(4) . ?
C8 C16 1.475(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(4) . ?
C10 C11 1.469(4) . ?
C11 C12 1.375(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.369(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.399(5) . ?
C16 C21 1.381(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.356(5) . ?
C19 C20 1.387(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(4) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.374(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.374(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(4) . ?
C27 C28 1.466(4) . ?
C28 C29 1.376(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.408(4) . ?
C30 C31 1.403(4) . ?
C30 C38 1.476(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.376(4) . ?
C32 C33 1.469(4) . ?
C33 C34 1.391(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.382(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.388(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.379(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.395(4) . ?
C38 C43 1.386(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.381(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.364(5) . ?
C41 C42 1.370(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.377(4) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?
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 C6 C5 3.8(3) . . . . ?
Co1 N1 C6 C7 -176.3(2) . . . . ?
Co1 N1 C10 C9 175.7(2) . . . . ?
Co1 N1 C10 C11 -2.5(3) . . . . ?
Co1 N2 C1 C2 179.6(2) . . . . ?
Co1 N2 C5 C4 179.4(2) . . . . ?
Co1 N2 C5 C6 -0.6(3) . . . . ?
Co1 N3 C11 C10 -3.9(3) . . . . ?
Co1 N3 C11 C12 176.7(2) . . . . ?
Co1 N3 C15 C14 -177.6(2) . . . . ?
Co1 N4 C23 C24 175.2(3) . . . . ?
Co1 N4 C27 C26 -177.0(2) . . . . ?
Co1 N4 C27 C28 1.2(3) . . . . ?
Co1 N5 C28 C27 1.8(3) . . . . ?
Co1 N5 C28 C29 -179.7(2) . . . . ?
Co1 N5 C32 C31 -179.6(2) . . . . ?
Co1 N5 C32 C33 1.0(3) . . . . ?
Co1 N6 C33 C32 0.0(3) . . . . ?
Co1 N6 C33 C34 -179.0(2) . . . . ?
Co1 N6 C37 C36 178.4(3) . . . . ?
O2 C41 C42 C43 -170.1(7) . . . . ?
O2A C41 C42 C43 169.4(7) . . . . ?
O3 C19 C20 C21 178.7(4) . . . . ?
N1 C6 C7 C8 0.4(5) . . . . ?
N1 C10 C11 N3 4.1(4) . . . . ?
N1 C10 C11 C12 -176.6(3) . . . . ?
N2 Co1 N1 C6 -3.4(2) . . . . ?
N2 Co1 N1 C10 179.5(2) . . . . ?
N2 Co1 N5 C28 90.2(2) . . . . ?
N2 Co1 N5 C32 -90.6(2) . . . . ?
N2 C1 C2 C3 0.2(5) . . . . ?
N2 C5 C6 N1 -1.9(4) . . . . ?
N2 C5 C6 C7 178.3(3) . . . . ?
N3 Co1 N1 C6 177.6(2) . . . . ?
N3 Co1 N1 C10 0.4(2) . . . . ?
N3 Co1 N5 C28 -90.7(2) . . . . ?
N3 Co1 N5 C32 88.6(2) . . . . ?
N3 C11 C12 C13 1.5(5) . . . . ?
N4 Co1 N1 C6 87.7(2) . . . . ?
N4 Co1 N1 C10 -89.4(2) . . . . ?
N4 Co1 N5 C28 -0.9(2) . . . . ?
N4 Co1 N5 C32 178.4(2) . . . . ?
N4 C23 C24 C25 1.6(5) . . . . ?
N4 C27 C28 N5 -1.9(3) . . . . ?
N4 C27 C28 C29 179.7(3) . . . . ?
N5 C28 C29 C30 -1.5(4) . . . . ?
N5 C32 C33 N6 -0.6(3) . . . . ?
N5 C32 C33 C34 178.4(3) . . . . ?
N6 Co1 N1 C6 -93.1(2) . . . . ?
N6 Co1 N1 C10 89.7(2) . . . . ?
N6 Co1 N5 C28 179.9(2) . . . . ?
N6 Co1 N5 C32 -0.8(2) . . . . ?
N6 C33 C34 C35 0.3(5) . . . . ?
C1 N2 C5 C4 -1.3(4) . . . . ?
C1 N2 C5 C6 178.7(3) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C3 C4 C5 N2 1.5(5) . . . . ?
C3 C4 C5 C6 -178.5(3) . . . . ?
C4 C5 C6 N1 178.1(3) . . . . ?
C4 C5 C6 C7 -1.7(5) . . . . ?
C5 N2 C1 C2 0.4(4) . . . . ?
C5 C6 C7 C8 -179.8(3) . . . . ?
C6 N1 C10 C9 -1.4(4) . . . . ?
C6 N1 C10 C11 -179.6(3) . . . . ?
C6 C7 C8 C9 -0.8(5) . . . . ?
C6 C7 C8 C16 177.6(3) . . . . ?
C7 C8 C9 C10 0.2(5) . . . . ?
C7 C8 C16 C17 -10.1(5) . . . . ?
C7 C8 C16 C21 170.6(3) . . . . ?
C8 C9 C10 N1 0.9(5) . . . . ?
C8 C9 C10 C11 178.8(3) . . . . ?
C8 C16 C17 C18 178.9(3) . . . . ?
C8 C16 C21 C20 -179.7(3) . . . . ?
C9 C8 C16 C17 168.3(3) . . . . ?
C9 C8 C16 C21 -11.0(5) . . . . ?
C9 C10 C11 N3 -173.9(3) . . . . ?
C9 C10 C11 C12 5.4(5) . . . . ?
C10 N1 C6 C5 -179.1(3) . . . . ?
C10 N1 C6 C7 0.8(4) . . . . ?
C10 C11 C12 C13 -177.8(3) . . . . ?
C11 N3 C15 C14 0.5(4) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C13 C14 C15 N3 0.7(5) . . . . ?
C15 N3 C11 C10 177.7(3) . . . . ?
C15 N3 C11 C12 -1.6(4) . . . . ?
C16 C8 C9 C10 -178.2(3) . . . . ?
C16 C17 C18 C19 0.9(6) . . . . ?
C17 C16 C21 C20 1.0(6) . . . . ?
C17 C18 C19 O3 -179.6(4) . . . . ?
C17 C18 C19 C20 0.9(6) . . . . ?
C18 C19 C20 C21 -1.7(6) . . . . ?
C19 C20 C21 C16 0.7(6) . . . . ?
C21 C16 C17 C18 -1.9(6) . . . . ?
C22 O3 C19 C18 13.9(6) . . . . ?
C22 O3 C19 C20 -166.6(4) . . . . ?
C23 N4 C27 C26 -0.4(4) . . . . ?
C23 N4 C27 C28 177.8(2) . . . . ?
C23 C24 C25 C26 -0.8(5) . . . . ?
C24 C25 C26 C27 -0.4(5) . . . . ?
C25 C26 C27 N4 1.1(5) . . . . ?
C25 C26 C27 C28 -176.9(3) . . . . ?
C26 C27 C28 N5 176.3(3) . . . . ?
C26 C27 C28 C29 -2.2(5) . . . . ?
C27 N4 C23 C24 -0.9(5) . . . . ?
C27 C28 C29 C30 176.8(3) . . . . ?
C28 N5 C32 C31 -0.3(4) . . . . ?
C28 N5 C32 C33 -179.8(2) . . . . ?
C28 C29 C30 C31 1.1(4) . . . . ?
C28 C29 C30 C38 -179.9(3) . . . . ?
C29 C30 C31 C32 -0.3(4) . . . . ?
C29 C30 C38 C39 17.4(4) . . . . ?
C29 C30 C38 C43 -163.4(3) . . . . ?
C30 C31 C32 N5 -0.1(4) . . . . ?
C30 C31 C32 C33 179.3(3) . . . . ?
C30 C38 C39 C40 179.2(3) . . . . ?
C30 C38 C43 C42 -179.2(3) . . . . ?
C31 C30 C38 C39 -163.6(3) . . . . ?
C31 C30 C38 C43 15.6(4) . . . . ?
C31 C32 C33 N6 -180.0(3) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C32 N5 C28 C27 -177.5(2) . . . . ?
C32 N5 C28 C29 1.1(4) . . . . ?
C32 C33 C34 C35 -178.6(3) . . . . ?
C33 N6 C37 C36 -1.3(5) . . . . ?
C33 C34 C35 C36 -0.7(6) . . . . ?
C34 C35 C36 C37 0.1(6) . . . . ?
C35 C36 C37 N6 0.9(6) . . . . ?
C37 N6 C33 C32 179.7(3) . . . . ?
C37 N6 C33 C34 0.7(4) . . . . ?
C38 C30 C31 C32 -179.4(3) . . . . ?
C38 C39 C40 C41 -0.6(6) . . . . ?
C39 C38 C43 C42 0.1(5) . . . . ?
C39 C40 C41 O2 169.3(7) . . . . ?
C39 C40 C41 O2A -169.7(7) . . . . ?
C39 C40 C41 C42 1.2(6) . . . . ?
C40 C41 C42 C43 -1.1(6) . . . . ?
C41 C42 C43 C38 0.5(6) . . . . ?
C43 C38 C39 C40 -0.1(5) . . . . ?
C44 O2 C41 C40 166.0(11) . . . . ?
C44 O2 C41 C42 -25.4(16) . . . . ?
C44A O2A C41 C40 -17.8(17) . . . . ?
C44A O2A C41 C42 171.5(11) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.607 0.000 0.000 607.1 146.5 '16 H2O'
