#------------------------------------------------------------------------------
#$Date: 2023-11-06 10:05:31 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287401 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/27/7062727.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_7062727
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         'C42 H30 Co N6, 2(Cl)'
_chemical_formula_sum            'C42 H30 Cl2 Co N6'
_chemical_formula_weight         748.55
_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   mixed
_audit_creation_date             2022-03-17
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2023-07-21 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                97.120(4)
_cell_angle_beta                 95.761(5)
_cell_angle_gamma                111.838(6)
_cell_formula_units_Z            2
_cell_length_a                   10.6413(7)
_cell_length_b                   11.5087(6)
_cell_length_c                   19.8685(11)
_cell_measurement_reflns_used    8943
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.9430
_cell_measurement_theta_min      3.0900
_cell_volume                     2212.7(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20797
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.494
_diffrn_reflns_theta_min         3.053
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.40.53'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.559
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         10239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0672
_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)+(0.1349P)²+1.7049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2052
_refine_ls_wR_factor_ref         0.2232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7928
_reflns_number_total             10239
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj03445c2.cif
_cod_data_source_block           b
_cod_depositor_comments
'Adding full bibliography for 7062723--7062728.cif.'
_cod_database_code               7062727
_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   0.948
_shelx_estimated_absorpt_t_min   0.923
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Riding coordinates:
 C101(H101)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C18(H18),
 C20(H20), C24(H24), C26(H26), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37), C42(H42), C43(H43), C44(H44),
 C45(H45), C99(H99), C100(H100), C102(H102), C103(H103), C104(H104)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 86 electrons were 
found in a volume of 672Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[H2O] per Asymmetric Unit 
which account for 80 electrons 
per unit cell.
;
_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 0.47366(4) 0.24338(4) 0.25415(2) 0.03062(13) Uani 1 1 d . . . . .
N1 N 0.2999(3) 0.1441(2) 0.27879(12) 0.0334(5) Uani 1 1 d . . . . .
N2 N 0.3835(3) 0.1615(2) 0.16634(12) 0.0314(5) Uani 1 1 d . . . . .
N3 N 0.6230(3) 0.3210(2) 0.20473(12) 0.0336(5) Uani 1 1 d . . . . .
N4 N 0.4260(3) 0.3906(2) 0.25854(12) 0.0351(5) Uani 1 1 d . . . . .
N7 N 0.5424(3) 0.1156(2) 0.27482(12) 0.0339(5) Uani 1 1 d . . . . .
N8 N 0.5650(3) 0.3228(2) 0.34196(12) 0.0322(5) Uani 1 1 d . . . . .
C2 C 0.6345(3) 0.2674(3) 0.37724(15) 0.0349(6) Uani 1 1 d . . . . .
C3 C 0.7139(4) 0.3297(3) 0.43993(16) 0.0402(7) Uani 1 1 d . . . . .
H3 H 0.762548 0.291721 0.464371 0.048 Uiso 1 1 calc R U . . .
C4 C 0.7208(3) 0.4508(3) 0.46653(15) 0.0377(7) Uani 1 1 d . . . . .
C5 C 0.6423(4) 0.5033(3) 0.43003(15) 0.0396(7) Uani 1 1 d . . . . .
H5 H 0.642455 0.582111 0.447605 0.048 Uiso 1 1 calc R U . . .
C6 C 0.5640(3) 0.4360(3) 0.36712(15) 0.0352(6) Uani 1 1 d . . . . .
C7 C 0.4782(3) 0.4739(3) 0.31886(15) 0.0352(6) Uani 1 1 d . . . . .
C9 C 0.6161(3) 0.1436(3) 0.33917(15) 0.0349(6) Uani 1 1 d . . . . .
C11 C 0.5190(4) 0.0054(3) 0.23536(16) 0.0399(7) Uani 1 1 d . . . . .
H11 H 0.467814 -0.014180 0.191725 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6644(4) 0.0593(3) 0.36415(18) 0.0474(8) Uani 1 1 d . . . . .
H12 H 0.711462 0.077873 0.408723 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6417(5) -0.0539(4) 0.3216(2) 0.0540(9) Uani 1 1 d . . . . .
H13 H 0.675958 -0.111137 0.336863 0.065 Uiso 1 1 calc R U . . .
C14 C 0.7456(3) 0.4135(3) 0.23124(17) 0.0418(7) Uani 1 1 d . . . . .
H14 H 0.765794 0.444187 0.278258 0.050 Uiso 1 1 calc R U . . .
C16 C 0.6875(4) 0.3253(3) 0.09252(17) 0.0472(8) Uani 1 1 d . . . . .
H16 H 0.666179 0.294055 0.045553 0.057 Uiso 1 1 calc R U . . .
C17 C 0.4533(3) 0.1820(3) 0.11325(15) 0.0353(6) Uani 1 1 d . . . . .
C18 C 0.3923(3) 0.1157(3) 0.04790(15) 0.0389(7) Uani 1 1 d . . . . .
H18 H 0.441144 0.128026 0.011309 0.047 Uiso 1 1 calc R U . . .
C19 C 0.2549(3) 0.0290(3) 0.03775(15) 0.0370(7) Uani 1 1 d . . . . .
C20 C 0.1856(3) 0.0129(3) 0.09379(15) 0.0375(7) Uani 1 1 d . . . . .
H20 H 0.093987 -0.042096 0.088058 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2542(3) 0.0793(3) 0.15792(14) 0.0336(6) Uani 1 1 d . . . . .
C24 C 0.8127(4) 0.4191(4) 0.12061(19) 0.0534(9) Uani 1 1 d . . . . .
H24 H 0.877581 0.452363 0.092656 0.064 Uiso 1 1 calc R U . . .
C26 C 0.0751(4) -0.0096(3) 0.23268(18) 0.0454(8) Uani 1 1 d . . . . .
H26 H 0.010775 -0.060963 0.195006 0.054 Uiso 1 1 calc R U . . .
C28 C 0.2680(4) 0.1395(3) 0.34238(15) 0.0404(7) Uani 1 1 d . . . . .
H28 H 0.333834 0.190167 0.379710 0.048 Uiso 1 1 calc R U . . .
C29 C 0.1414(4) 0.0624(4) 0.35388(18) 0.0492(8) Uani 1 1 d . . . . .
H29 H 0.122345 0.059840 0.398476 0.059 Uiso 1 1 calc R U . . .
C30 C 0.1869(4) -0.0452(3) -0.03144(16) 0.0401(7) Uani 1 1 d . . . . .
C31 C 0.0738(4) -0.1601(4) -0.03819(18) 0.0521(9) Uani 1 1 d . . . . .
H31 H 0.041766 -0.189833 0.000790 0.063 Uiso 1 1 calc R U . . .
C32 C 0.2317(4) -0.0038(4) -0.09055(18) 0.0572(10) Uani 1 1 d . . . . .
H32 H 0.307160 0.072066 -0.087321 0.069 Uiso 1 1 calc R U . . .
C33 C 0.0529(5) -0.1887(4) -0.15989(18) 0.0606(11) Uani 1 1 d . . . . .
H33 H 0.008270 -0.236389 -0.202889 0.073 Uiso 1 1 calc R U . . .
C34 C 0.1648(5) -0.0747(5) -0.15433(19) 0.0658(12) Uani 1 1 d . . . . .
H34 H 0.195045 -0.045902 -0.193824 0.079 Uiso 1 1 calc R U . . .
C35 C 0.0095(4) -0.2295(4) -0.1025(2) 0.0587(10) Uani 1 1 d . . . . .
H35 H -0.065342 -0.305994 -0.106312 0.070 Uiso 1 1 calc R U . . .
C36 C 0.0426(4) -0.0113(4) 0.29893(18) 0.0486(8) Uani 1 1 d . . . . .
H36 H -0.044856 -0.061620 0.305871 0.058 Uiso 1 1 calc R U . . .
C37 C 0.8420(4) 0.4638(4) 0.19032(19) 0.0502(9) Uani 1 1 d . . . . .
H37 H 0.926557 0.527676 0.209592 0.060 Uiso 1 1 calc R U . . .
C38 C 0.8162(4) 0.5247(3) 0.52944(16) 0.0431(8) Uani 1 1 d . . . . .
C42 C 0.4492(4) 0.5810(3) 0.33167(18) 0.0460(8) Uani 1 1 d . . . . .
H42 H 0.484493 0.636597 0.373408 0.055 Uiso 1 1 calc R U . . .
C43 C 0.3676(4) 0.6040(4) 0.2819(2) 0.0521(9) Uani 1 1 d . . . . .
H43 H 0.345105 0.674647 0.289912 0.063 Uiso 1 1 calc R U . . .
C44 C 0.3185(4) 0.5219(4) 0.2197(2) 0.0519(9) Uani 1 1 d . . . . .
H44 H 0.264825 0.537771 0.184982 0.062 Uiso 1 1 calc R U . . .
C45 C 0.3502(4) 0.4167(3) 0.20986(16) 0.0430(7) Uani 1 1 d . . . . .
H45 H 0.317698 0.361816 0.167841 0.052 Uiso 1 1 calc R U . . .
C98 C 0.5933(3) 0.2781(3) 0.13601(15) 0.0345(6) Uani 1 1 d . . . . .
C99 C 0.8861(4) 0.6566(4) 0.5350(2) 0.0560(10) Uani 1 1 d . . . . .
H99 H 0.867699 0.697410 0.500005 0.067 Uiso 1 1 calc R U . . .
C100 C 0.9821(5) 0.7263(4) 0.5923(2) 0.0651(12) Uani 1 1 d . . . . .
H100 H 1.029874 0.813237 0.595257 0.078 Uiso 1 1 calc R U . . .
C101 C 1.0068(5) 0.6663(5) 0.6453(2) 0.0667(12) Uani 1 1 d . . . . .
H101 H 1.060195 0.708015 0.688033 0.080 Uiso 1 1 d R U . . .
C102 C 0.9380(5) 0.5374(5) 0.6405(2) 0.0755(15) Uani 1 1 d . . . . .
H102 H 0.954503 0.497734 0.676468 0.091 Uiso 1 1 calc R U . . .
C103 C 0.8437(5) 0.4657(4) 0.58219(19) 0.0594(11) Uani 1 1 d . . . . .
H103 H 0.799399 0.378174 0.578806 0.071 Uiso 1 1 calc R U . . .
C104 C 0.5685(4) -0.0806(3) 0.25717(18) 0.0473(8) Uani 1 1 d . . . . .
H104 H 0.552189 -0.156399 0.228226 0.057 Uiso 1 1 calc R U . . .
C105 C 0.2037(3) 0.0692(3) 0.22397(15) 0.0351(6) Uani 1 1 d . . . . .
Cl1 Cl 0.41237(17) 0.18644(15) 0.51187(7) 0.0894(4) Uani 1 1 d . . . . .
Cl2 Cl 0.3869(3) 0.7998(2) 0.08557(10) 0.1357(8) 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'
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 N3 164.63(10) . . ?
N1 Co1 N4 90.85(11) . . ?
N1 Co1 N7 89.75(11) . . ?
N2 Co1 N1 82.37(10) . . ?
N2 Co1 N3 82.26(10) . . ?
N2 Co1 N4 98.62(11) . . ?
N2 Co1 N7 96.47(11) . . ?
N4 Co1 N3 91.20(11) . . ?
N4 Co1 N7 164.85(10) . . ?
N7 Co1 N3 92.23(11) . . ?
N8 Co1 N1 97.70(11) . . ?
N8 Co1 N2 178.94(11) . . ?
N8 Co1 N3 97.67(11) . . ?
N8 Co1 N4 82.44(11) . . ?
N8 Co1 N7 82.47(11) . . ?
C28 N1 Co1 127.1(2) . . ?
C28 N1 C105 119.1(3) . . ?
C105 N1 Co1 113.83(19) . . ?
C17 N2 Co1 118.9(2) . . ?
C21 N2 Co1 119.25(19) . . ?
C21 N2 C17 121.7(2) . . ?
C14 N3 Co1 126.8(2) . . ?
C14 N3 C98 119.1(3) . . ?
C98 N3 Co1 114.0(2) . . ?
C7 N4 Co1 114.1(2) . . ?
C45 N4 Co1 127.2(2) . . ?
C45 N4 C7 118.7(3) . . ?
C9 N7 Co1 113.6(2) . . ?
C11 N7 Co1 127.3(2) . . ?
C11 N7 C9 119.0(3) . . ?
C2 N8 Co1 118.8(2) . . ?
C6 N8 Co1 118.9(2) . . ?
C6 N8 C2 122.2(3) . . ?
N8 C2 C3 120.1(3) . . ?
N8 C2 C9 111.3(3) . . ?
C3 C2 C9 128.5(3) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C38 120.2(3) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 C38 120.6(3) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 H5 120.5 . . ?
N8 C6 C5 120.1(3) . . ?
N8 C6 C7 111.3(2) . . ?
C5 C6 C7 128.6(3) . . ?
N4 C7 C6 113.2(3) . . ?
N4 C7 C42 121.6(3) . . ?
C42 C7 C6 125.2(3) . . ?
N7 C9 C2 113.6(3) . . ?
N7 C9 C12 121.3(3) . . ?
C12 C9 C2 125.0(3) . . ?
N7 C11 H11 119.0 . . ?
N7 C11 C104 121.9(3) . . ?
C104 C11 H11 119.0 . . ?
C9 C12 H12 120.6 . . ?
C9 C12 C13 118.7(3) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.3 . . ?
C104 C13 C12 119.4(4) . . ?
C104 C13 H13 120.3 . . ?
N3 C14 H14 119.3 . . ?
N3 C14 C37 121.4(3) . . ?
C37 C14 H14 119.3 . . ?
C24 C16 H16 120.8 . . ?
C24 C16 C98 118.3(3) . . ?
C98 C16 H16 120.8 . . ?
N2 C17 C18 120.5(3) . . ?
N2 C17 C98 111.0(2) . . ?
C18 C17 C98 128.5(3) . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.7(3) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 C30 120.2(3) . . ?
C20 C19 C18 118.9(3) . . ?
C20 C19 C30 120.9(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.4 . . ?
N2 C21 C20 120.9(3) . . ?
N2 C21 C105 111.2(2) . . ?
C20 C21 C105 127.9(3) . . ?
C16 C24 H24 120.1 . . ?
C16 C24 C37 119.8(3) . . ?
C37 C24 H24 120.1 . . ?
C36 C26 H26 120.5 . . ?
C105 C26 H26 120.5 . . ?
C105 C26 C36 118.9(3) . . ?
N1 C28 H28 119.0 . . ?
N1 C28 C29 121.9(3) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C36 119.5(3) . . ?
C36 C29 H29 120.3 . . ?
C31 C30 C19 119.9(3) . . ?
C32 C30 C19 121.8(3) . . ?
C32 C30 C31 118.4(3) . . ?
C30 C31 H31 119.9 . . ?
C35 C31 C30 120.2(3) . . ?
C35 C31 H31 119.9 . . ?
C30 C32 H32 119.9 . . ?
C34 C32 C30 120.2(4) . . ?
C34 C32 H32 119.9 . . ?
C34 C33 H33 120.3 . . ?
C35 C33 H33 120.3 . . ?
C35 C33 C34 119.4(3) . . ?
C32 C34 C33 120.5(4) . . ?
C32 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C31 C35 H35 119.3 . . ?
C33 C35 C31 121.3(4) . . ?
C33 C35 H35 119.3 . . ?
C26 C36 H36 120.4 . . ?
C29 C36 C26 119.2(3) . . ?
C29 C36 H36 120.4 . . ?
C14 C37 C24 119.6(3) . . ?
C14 C37 H37 120.2 . . ?
C24 C37 H37 120.2 . . ?
C99 C38 C4 119.8(3) . . ?
C103 C38 C4 121.0(3) . . ?
C103 C38 C99 119.1(3) . . ?
C7 C42 H42 120.6 . . ?
C43 C42 C7 118.7(3) . . ?
C43 C42 H42 120.6 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.5 . . ?
C45 C44 C43 118.9(3) . . ?
C45 C44 H44 120.5 . . ?
N4 C45 C44 122.2(3) . . ?
N4 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
N3 C98 C16 121.8(3) . . ?
N3 C98 C17 113.6(3) . . ?
C16 C98 C17 124.6(3) . . ?
C38 C99 H99 119.8 . . ?
C100 C99 C38 120.4(4) . . ?
C100 C99 H99 119.8 . . ?
C99 C100 H100 120.1 . . ?
C101 C100 C99 119.9(4) . . ?
C101 C100 H100 120.1 . . ?
C100 C101 H101 124.8 . . ?
C102 C101 C100 120.1(4) . . ?
C102 C101 H101 114.7 . . ?
C101 C102 H102 119.7 . . ?
C101 C102 C103 120.5(4) . . ?
C103 C102 H102 119.7 . . ?
C38 C103 C102 120.0(4) . . ?
C38 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C11 C104 H104 120.2 . . ?
C13 C104 C11 119.5(3) . . ?
C13 C104 H104 120.2 . . ?
N1 C105 C21 113.3(3) . . ?
N1 C105 C26 121.3(3) . . ?
C26 C105 C21 125.3(3) . . ?
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 1.926(3) . ?
Co1 N2 1.854(2) . ?
Co1 N3 1.940(3) . ?
Co1 N4 1.935(3) . ?
Co1 N7 1.938(3) . ?
Co1 N8 1.851(2) . ?
N1 C28 1.343(4) . ?
N1 C105 1.365(4) . ?
N2 C17 1.345(4) . ?
N2 C21 1.327(4) . ?
N3 C14 1.343(4) . ?
N3 C98 1.356(4) . ?
N4 C7 1.360(4) . ?
N4 C45 1.332(4) . ?
N7 C9 1.365(4) . ?
N7 C11 1.329(4) . ?
N8 C2 1.343(4) . ?
N8 C6 1.341(4) . ?
C2 C3 1.377(4) . ?
C2 C9 1.462(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.401(5) . ?
C4 C5 1.396(5) . ?
C4 C38 1.468(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(4) . ?
C6 C7 1.473(4) . ?
C7 C42 1.379(5) . ?
C9 C12 1.375(5) . ?
C11 H11 0.9300 . ?
C11 C104 1.375(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(5) . ?
C13 H13 0.9300 . ?
C13 C104 1.366(5) . ?
C14 H14 0.9300 . ?
C14 C37 1.375(5) . ?
C16 H16 0.9300 . ?
C16 C24 1.373(5) . ?
C16 C98 1.390(4) . ?
C17 C18 1.381(4) . ?
C17 C98 1.470(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.408(5) . ?
C19 C20 1.390(4) . ?
C19 C30 1.481(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(4) . ?
C21 C105 1.469(4) . ?
C24 H24 0.9300 . ?
C24 C37 1.378(5) . ?
C26 H26 0.9300 . ?
C26 C36 1.395(5) . ?
C26 C105 1.374(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.371(5) . ?
C29 H29 0.9300 . ?
C29 C36 1.376(5) . ?
C30 C31 1.398(5) . ?
C30 C32 1.385(5) . ?
C31 H31 0.9300 . ?
C31 C35 1.380(5) . ?
C32 H32 0.9300 . ?
C32 C34 1.382(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(6) . ?
C33 C35 1.345(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C99 1.405(5) . ?
C38 C103 1.381(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.365(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.382(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.369(5) . ?
C45 H45 0.9300 . ?
C99 H99 0.9300 . ?
C99 C100 1.383(5) . ?
C100 H100 0.9300 . ?
C100 C101 1.383(7) . ?
C101 H101 0.9342 . ?
C101 C102 1.374(7) . ?
C102 H102 0.9300 . ?
C102 C103 1.395(5) . ?
C103 H103 0.9300 . ?
C104 H104 0.9300 . ?
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 C28 C29 -178.2(3) . . . . ?
Co1 N1 C105 C21 0.8(3) . . . . ?
Co1 N1 C105 C26 178.6(3) . . . . ?
Co1 N2 C17 C18 175.2(2) . . . . ?
Co1 N2 C17 C98 -4.3(4) . . . . ?
Co1 N2 C21 C20 -177.4(2) . . . . ?
Co1 N2 C21 C105 0.6(4) . . . . ?
Co1 N3 C14 C37 -177.9(3) . . . . ?
Co1 N3 C98 C16 178.6(3) . . . . ?
Co1 N3 C98 C17 0.4(3) . . . . ?
Co1 N4 C7 C6 2.0(3) . . . . ?
Co1 N4 C7 C42 -177.1(3) . . . . ?
Co1 N4 C45 C44 177.4(3) . . . . ?
Co1 N7 C9 C2 -3.4(3) . . . . ?
Co1 N7 C9 C12 175.4(3) . . . . ?
Co1 N7 C11 C104 -176.8(3) . . . . ?
Co1 N8 C2 C3 173.9(2) . . . . ?
Co1 N8 C2 C9 -4.0(4) . . . . ?
Co1 N8 C6 C5 -173.8(2) . . . . ?
Co1 N8 C6 C7 3.8(4) . . . . ?
N1 Co1 N2 C17 -176.6(3) . . . . ?
N1 Co1 N2 C21 -0.2(2) . . . . ?
N1 Co1 N8 C2 90.5(2) . . . . ?
N1 Co1 N8 C6 -92.1(2) . . . . ?
N1 C28 C29 C36 -1.1(6) . . . . ?
N2 C17 C18 C19 1.7(5) . . . . ?
N2 C17 C98 N3 2.3(4) . . . . ?
N2 C17 C98 C16 -175.9(3) . . . . ?
N2 C21 C105 N1 -0.9(4) . . . . ?
N2 C21 C105 C26 -178.6(3) . . . . ?
N3 Co1 N2 C17 3.7(2) . . . . ?
N3 Co1 N2 C21 -179.9(3) . . . . ?
N3 Co1 N8 C2 -89.4(2) . . . . ?
N3 Co1 N8 C6 88.0(2) . . . . ?
N3 C14 C37 C24 0.2(6) . . . . ?
N4 Co1 N2 C17 93.7(2) . . . . ?
N4 Co1 N2 C21 -89.9(2) . . . . ?
N4 Co1 N8 C2 -179.6(3) . . . . ?
N4 Co1 N8 C6 -2.2(2) . . . . ?
N4 C7 C42 C43 -0.9(5) . . . . ?
N7 Co1 N2 C17 -87.7(2) . . . . ?
N7 Co1 N2 C21 88.7(2) . . . . ?
N7 Co1 N8 C2 1.8(2) . . . . ?
N7 Co1 N8 C6 179.2(2) . . . . ?
N7 C9 C12 C13 2.6(6) . . . . ?
N7 C11 C104 C13 1.2(6) . . . . ?
N8 C2 C3 C4 0.4(5) . . . . ?
N8 C2 C9 N7 4.7(4) . . . . ?
N8 C2 C9 C12 -174.1(3) . . . . ?
N8 C6 C7 N4 -3.6(4) . . . . ?
N8 C6 C7 C42 175.5(3) . . . . ?
C2 N8 C6 C5 3.5(5) . . . . ?
C2 N8 C6 C7 -178.9(3) . . . . ?
C2 C3 C4 C5 2.6(5) . . . . ?
C2 C3 C4 C38 -173.3(3) . . . . ?
C2 C9 C12 C13 -178.7(4) . . . . ?
C3 C2 C9 N7 -172.9(3) . . . . ?
C3 C2 C9 C12 8.3(6) . . . . ?
C3 C4 C5 C6 -2.6(5) . . . . ?
C3 C4 C38 C99 141.4(4) . . . . ?
C3 C4 C38 C103 -35.5(5) . . . . ?
C4 C5 C6 N8 -0.4(5) . . . . ?
C4 C5 C6 C7 -177.5(3) . . . . ?
C4 C38 C99 C100 -176.3(4) . . . . ?
C4 C38 C103 C102 178.0(4) . . . . ?
C5 C4 C38 C99 -34.5(5) . . . . ?
C5 C4 C38 C103 148.7(4) . . . . ?
C5 C6 C7 N4 173.8(3) . . . . ?
C5 C6 C7 C42 -7.2(6) . . . . ?
C6 N8 C2 C3 -3.5(5) . . . . ?
C6 N8 C2 C9 178.7(3) . . . . ?
C6 C7 C42 C43 -179.9(3) . . . . ?
C7 N4 C45 C44 -2.8(5) . . . . ?
C7 C42 C43 C44 -1.4(6) . . . . ?
C9 N7 C11 C104 -0.8(5) . . . . ?
C9 C2 C3 C4 177.8(3) . . . . ?
C9 C12 C13 C104 -2.1(6) . . . . ?
C11 N7 C9 C2 -180.0(3) . . . . ?
C11 N7 C9 C12 -1.1(5) . . . . ?
C12 C13 C104 C11 0.3(6) . . . . ?
C14 N3 C98 C16 1.5(5) . . . . ?
C14 N3 C98 C17 -176.8(3) . . . . ?
C16 C24 C37 C14 0.3(6) . . . . ?
C17 N2 C21 C20 -1.1(5) . . . . ?
C17 N2 C21 C105 176.9(3) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C17 C18 C19 C30 -179.1(3) . . . . ?
C18 C17 C98 N3 -177.1(3) . . . . ?
C18 C17 C98 C16 4.7(6) . . . . ?
C18 C19 C20 C21 -1.8(5) . . . . ?
C18 C19 C30 C31 156.7(4) . . . . ?
C18 C19 C30 C32 -23.7(5) . . . . ?
C19 C20 C21 N2 2.5(5) . . . . ?
C19 C20 C21 C105 -175.2(3) . . . . ?
C19 C30 C31 C35 179.7(4) . . . . ?
C19 C30 C32 C34 -179.2(4) . . . . ?
C20 C19 C30 C31 -22.1(5) . . . . ?
C20 C19 C30 C32 157.5(4) . . . . ?
C20 C21 C105 N1 176.9(3) . . . . ?
C20 C21 C105 C26 -0.8(6) . . . . ?
C21 N2 C17 C18 -1.1(5) . . . . ?
C21 N2 C17 C98 179.4(3) . . . . ?
C24 C16 C98 N3 -0.9(6) . . . . ?
C24 C16 C98 C17 177.1(4) . . . . ?
C28 N1 C105 C21 -177.3(3) . . . . ?
C28 N1 C105 C26 0.5(5) . . . . ?
C28 C29 C36 C26 2.4(6) . . . . ?
C30 C19 C20 C21 177.0(3) . . . . ?
C30 C31 C35 C33 -0.4(7) . . . . ?
C30 C32 C34 C33 -0.6(7) . . . . ?
C31 C30 C32 C34 0.4(6) . . . . ?
C32 C30 C31 C35 0.0(6) . . . . ?
C34 C33 C35 C31 0.2(7) . . . . ?
C35 C33 C34 C32 0.2(8) . . . . ?
C36 C26 C105 N1 0.8(5) . . . . ?
C36 C26 C105 C21 178.4(3) . . . . ?
C38 C4 C5 C6 173.3(3) . . . . ?
C38 C99 C100 C101 -1.8(7) . . . . ?
C42 C43 C44 C45 1.7(6) . . . . ?
C43 C44 C45 N4 0.5(6) . . . . ?
C45 N4 C7 C6 -177.9(3) . . . . ?
C45 N4 C7 C42 3.0(5) . . . . ?
C98 N3 C14 C37 -1.1(5) . . . . ?
C98 C16 C24 C37 0.0(6) . . . . ?
C98 C17 C18 C19 -178.9(3) . . . . ?
C99 C38 C103 C102 1.1(7) . . . . ?
C99 C100 C101 C102 1.2(7) . . . . ?
C100 C101 C102 C103 0.6(8) . . . . ?
C101 C102 C103 C38 -1.7(8) . . . . ?
C103 C38 C99 C100 0.6(6) . . . . ?
C105 N1 C28 C29 -0.4(5) . . . . ?
C105 C26 C36 C29 -2.3(6) . . . . ?
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 -0.916 -0.997 -0.497 672.4 85.6 '8 H2O'
