#------------------------------------------------------------------------------
#$Date: 2022-09-06 19:18:21 +0300 (Tue, 06 Sep 2022) $
#$Revision: 277686 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/75/1567587.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_1567587
loop_
_publ_author_name
'Rocco, Dalila'
'Nikoletić, Anamarija'
'Prescimone, Alessandro'
'Constable, Edwin C.'
'Housecroft, Catherine E.'
_publ_section_title
;
 To Be or Not to Be a (4,4) Net: Reactions of
 4′-{4-(N,N-Diethylaminophenyl)}- and
 4′-{4-(N,N-Diphenylaminophenyl)}-3,2′:6′,3″-
 and 4,2′:6′,4″-Terpyridines with Cobalt(II)
 Thiocyanate
;
_journal_issue                   8
_journal_name_full               Crystals
_journal_page_first              1136
_journal_paper_doi               10.3390/cryst12081136
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C70 H56 Co N10 O2 S2, 2(C H Cl3), 1[CHCl3]'
_chemical_formula_sum            'C73 H59 Cl9 Co N10 O2 S2'
_chemical_formula_weight         1550.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-05
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.944(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.7142(9)
_cell_length_b                   9.8420(5)
_cell_length_c                   25.6400(17)
_cell_measurement_reflns_used    34675
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.80
_cell_measurement_theta_min      3.46
_cell_volume                     3699.3(4)
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)'
_computing_data_reduction
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_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, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
 2037 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  Basel-Cu-Stoe
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31869
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         73.075
_diffrn_reflns_theta_min         4.815
_diffrn_source                   'Axo Cu'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.755
_exptl_absorpt_correction_T_max  0.2100
_exptl_absorpt_correction_T_min  0.1347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1590
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of CHCl3 and methanol  by solvent layering'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.12
_exptl_crystal_size_rad          0.160
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7229
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0845
_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)+(0.1000P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2057
_refine_ls_wR_factor_ref         0.2316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5841
_reflns_number_total             7229
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            NIA006_150K.cif
_cod_data_source_block           nia006_150k
_cod_database_code               1567587
_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   0.545
_shelx_estimated_absorpt_t_min   0.392
_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, All O(H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 Co1-H1
 2.644499 with sigma of 0.02
 C35-H1
 1.869092 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C34(H34)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C21(H21), C16(H16), C11(H11), C3(H3), C17(H17), C19(H19),
 C13(H13), C2(H2), C14(H14), C12(H12), C1(H1A), C23(H23), C29(H29), C20(H20),
 C33(H33), C30(H30), C25(H25), C24(H24), C31(H31), C27(H27), C26(H26), C32(H32)
3.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2022-05-04
_olex2_date_sample_submission    2022-04-29
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id NIA006_150K
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '40.0 mm'
_stoe_detector_pixelsize_x       '0.075 mm'
_stoe_detector_pixelsize_y       '0.075 mm'
_stoe_detector_size_x            '8.0 cm'
_stoe_detector_size_y            '7.7 cm'
_stoe_evaluation_integration_a   7.2
_stoe_evaluation_integration_b   -1.0
_stoe_evaluation_integration_ems 0.016
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max 4
_stoe_evaluation_lana_bos_l_odd_max 1
_stoe_evaluation_lana_completeness 97.9
_stoe_evaluation_lana_dxs_max_order 1
_stoe_evaluation_lana_dys_max_order 1
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 146.2
_stoe_evaluation_lana_max_2theta_desired 146.2
_stoe_evaluation_lana_mean_redundancy 4.4
_stoe_evaluation_lana_number_refls_after_or 31879
_stoe_evaluation_lana_number_refls_outliers 13447
_stoe_evaluation_lana_number_refls_total 45326
_stoe_evaluation_lana_number_refls_unique 7236
_stoe_evaluation_lana_number_refls_written 31879
_stoe_evaluation_lana_or_c1      0.035
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      0.7
_stoe_evaluation_lana_point_group 2/m
_stoe_evaluation_lana_table
;
----------------------------------------------------------------------------
2Theta          14.2   29.8   45.4   61.0   76.6   92.2  107.8  123.4  139.0
----------------------------------------------------------------------------
<Resolution>    5.14   2.85   1.97   1.49   1.24   1.07   0.95   0.88   0.83
N(total)         189   1194   2887   5854   9804  10041   6491   5830   3036
<Redundancy>     2.3    3.8    3.9    5.2    6.5    5.7    3.5    3.4    2.7
Complet. [%%]    91.7   98.2   99.4   99.9  100.0  100.0   99.8   99.9   86.2
<I/sigma>      350.9  213.7  107.2   44.1   26.0   14.9    9.7    5.5    2.3
R(int)         0.019  0.028  0.026  0.042  0.047  0.067  0.097  0.174  0.379
----------------------------------------------------------------------------
;
_stoe_measurement_identifier     NIA006_150K
_stoe_measurement_max_exposure_per_frame '12.0 s'
_stoe_measurement_mean_exposure_per_frame '11.2 s'
_stoe_measurement_min_exposure_per_frame '2.0 s'
_stoe_measurement_total_exposure_time '6.3 h'
_stoe_measurement_total_frame_number 2037
_stoe_measurement_total_run_number 42
_stoe_measurement_tube_power     '50.0 W'
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 1.000000 0.000000 0.500000 0.0500(3) Uani 1 2 d DS . P . .
S1 S 0.88747(15) 0.36771(17) 0.38587(7) 0.1040(6) Uani 1 1 d . . . . .
Cl1 Cl 0.84694(15) 0.4832(2) 0.51320(8) 0.1117(6) Uani 1 1 d . . . . .
Cl2 Cl 0.78716(15) 0.70521(19) 0.57472(8) 0.1093(6) Uani 1 1 d . . . . .
Cl3 Cl 0.81418(15) 0.4407(2) 0.62002(8) 0.1167(6) Uani 1 1 d . . . . .
N2 N 0.5750(2) 0.1012(3) 0.56299(12) 0.0448(7) Uani 1 1 d . . . . .
O1 O 0.9182(2) -0.1348(4) 0.45430(14) 0.0669(9) Uani 1 1 d D . . . .
H1 H 0.8641(16) -0.114(3) 0.443(2) 0.100 Uiso 1 1 d D U . . .
N4 N 0.5129(2) 0.6621(3) 0.30897(13) 0.0506(8) Uani 1 1 d . . . . .
N1 N 0.8921(2) 0.0383(4) 0.55191(13) 0.0500(8) Uani 1 1 d . . . . .
N3 N 0.2534(2) 0.0703(4) 0.58156(14) 0.0565(9) Uani 1 1 d . . . . .
N5 N 0.9483(2) 0.1598(4) 0.45260(15) 0.0587(9) Uani 1 1 d . . . . .
C6 C 0.6395(3) 0.2421(4) 0.49986(15) 0.0467(8) Uani 1 1 d . . . . .
H6 H 0.691594 0.275876 0.486353 0.056 Uiso 1 1 calc R U . . .
C9 C 0.4915(2) 0.1417(4) 0.54357(15) 0.0443(8) Uani 1 1 d . . . . .
C5 C 0.6475(2) 0.1501(4) 0.54046(15) 0.0447(8) Uani 1 1 d . . . . .
C7 C 0.5533(3) 0.2850(4) 0.47878(15) 0.0459(8) Uani 1 1 d . . . . .
C8 C 0.4785(3) 0.2295(4) 0.50143(15) 0.0460(8) Uani 1 1 d . . . . .
H8 H 0.419651 0.251720 0.488062 0.055 Uiso 1 1 calc R U . . .
C10 C 0.4146(2) 0.0836(4) 0.57031(15) 0.0453(8) Uani 1 1 d . . . . .
C21 C 0.8101(2) 0.0852(4) 0.53329(15) 0.0478(9) Uani 1 1 d . . . . .
H21 H 0.801683 0.108870 0.498098 0.057 Uiso 1 1 calc R U . . .
C18 C 0.5240(3) 0.5706(4) 0.35109(15) 0.0487(9) Uani 1 1 d . . . . .
C4 C 0.7374(2) 0.1002(4) 0.56350(15) 0.0467(8) Uani 1 1 d . . . . .
C28 C 0.5869(3) 0.7000(4) 0.27953(16) 0.0506(9) Uani 1 1 d . . . . .
C15 C 0.5427(3) 0.3840(4) 0.43570(15) 0.0473(8) Uani 1 1 d . . . . .
C16 C 0.4659(3) 0.4667(4) 0.42694(16) 0.0498(9) Uani 1 1 d . . . . .
H16 H 0.419399 0.459248 0.449135 0.060 Uiso 1 1 calc R U . . .
C11 C 0.3246(3) 0.1228(5) 0.55858(16) 0.0527(9) Uani 1 1 d . . . . .
H11 H 0.312569 0.189611 0.533266 0.063 Uiso 1 1 calc R U . . .
C22 C 0.4230(3) 0.6996(4) 0.28847(16) 0.0516(9) Uani 1 1 d . . . . .
C3 C 0.7519(3) 0.0677(5) 0.61608(16) 0.0568(10) Uani 1 1 d . . . . .
H3 H 0.704837 0.075510 0.637893 0.068 Uiso 1 1 calc R U . . .
C17 C 0.4568(3) 0.5593(4) 0.38631(15) 0.0488(9) Uani 1 1 d . . . . .
H17 H 0.405437 0.614606 0.382310 0.059 Uiso 1 1 calc R U . . .
C19 C 0.6016(3) 0.4875(4) 0.35979(17) 0.0538(10) Uani 1 1 d . . . . .
H19 H 0.647697 0.493164 0.337237 0.065 Uiso 1 1 calc R U . . .
C13 C 0.3580(3) -0.0671(5) 0.63370(17) 0.0569(10) Uani 1 1 d . . . . .
H13 H 0.368157 -0.131629 0.660050 0.068 Uiso 1 1 calc R U . . .
C2 C 0.8366(3) 0.0240(5) 0.63561(18) 0.0615(11) Uani 1 1 d . . . . .
H2 H 0.847788 0.003649 0.671004 0.074 Uiso 1 1 calc R U . . .
C14 C 0.2705(3) -0.0234(5) 0.61824(17) 0.0560(10) Uani 1 1 d . . . . .
H14 H 0.221940 -0.061139 0.634125 0.067 Uiso 1 1 calc R U . . .
C12 C 0.4304(3) -0.0129(4) 0.60921(17) 0.0516(9) Uani 1 1 d . . . . .
H12 H 0.489637 -0.041672 0.618994 0.062 Uiso 1 1 calc R U . . .
C1 C 0.9050(3) 0.0103(5) 0.60239(17) 0.0574(11) Uani 1 1 d . . . . .
H1A H 0.962155 -0.019631 0.616021 0.069 Uiso 1 1 calc R U . . .
C23 C 0.4029(3) 0.8359(4) 0.27881(16) 0.0541(10) Uani 1 1 d . . . . .
H23 H 0.447465 0.901696 0.286221 0.065 Uiso 1 1 calc R U . . .
C29 C 0.5757(3) 0.7022(4) 0.22484(17) 0.0553(10) Uani 1 1 d . . . . .
H29 H 0.519230 0.681820 0.207488 0.066 Uiso 1 1 calc R U . . .
C20 C 0.6104(3) 0.3985(5) 0.40095(16) 0.0534(10) Uani 1 1 d . . . . .
H20 H 0.662954 0.345961 0.405956 0.064 Uiso 1 1 calc R U . . .
C33 C 0.6713(3) 0.7343(4) 0.30424(18) 0.0569(10) Uani 1 1 d . . . . .
H33 H 0.679433 0.736754 0.340600 0.068 Uiso 1 1 calc R U . . .
C36 C 0.9234(3) 0.2462(5) 0.42453(17) 0.0557(10) Uani 1 1 d . . . . .
C30 C 0.6487(3) 0.7348(5) 0.19651(18) 0.0621(11) Uani 1 1 d . . . . .
H30 H 0.640630 0.737085 0.160144 0.075 Uiso 1 1 calc R U . . .
C25 C 0.2494(3) 0.7760(5) 0.24702(17) 0.0619(11) Uani 1 1 d . . . . .
H25 H 0.191262 0.801079 0.233278 0.074 Uiso 1 1 calc R U . . .
C24 C 0.3163(3) 0.8737(5) 0.25813(17) 0.0578(10) Uani 1 1 d . . . . .
H24 H 0.303043 0.964903 0.251683 0.069 Uiso 1 1 calc R U . . .
C31 C 0.7328(3) 0.7638(5) 0.2213(2) 0.0658(12) Uani 1 1 d . . . . .
H31 H 0.781992 0.782467 0.202070 0.079 Uiso 1 1 calc R U . . .
C27 C 0.3566(3) 0.6023(5) 0.27628(17) 0.0564(10) Uani 1 1 d . . . . .
H27 H 0.370297 0.510723 0.281379 0.068 Uiso 1 1 calc R U . . .
C26 C 0.2703(3) 0.6405(5) 0.25665(18) 0.0609(11) Uani 1 1 d . . . . .
H26 H 0.225563 0.574607 0.249778 0.073 Uiso 1 1 calc R U . . .
C32 C 0.7432(3) 0.7647(5) 0.2752(2) 0.0653(12) Uani 1 1 d . . . . .
H32 H 0.799728 0.786285 0.292289 0.078 Uiso 1 1 calc R U . . .
C35 C 0.9416(4) -0.2594(6) 0.4321(3) 0.0826(16) Uani 1 1 d D . . . .
H35A H 0.973755 -0.242561 0.401687 0.124 Uiso 1 1 calc R U . . .
H35B H 0.887078 -0.310095 0.422107 0.124 Uiso 1 1 calc R U . . .
H35C H 0.979766 -0.310450 0.457187 0.124 Uiso 1 1 calc R U . . .
C34 C 0.8522(4) 0.5551(7) 0.5747(2) 0.0830(16) Uani 1 1 d . . . . .
H34 H 0.915941 0.577838 0.585347 0.100 Uiso 1 1 calc R U . . .
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'
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'
H H 0.0000 0.0000 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 30 0.0337
9 7 -30 0.0474
-15 -2 -10 0.0605
-5 8 -30 0.0812
-13 -4 30 0.0572
19 -7 -30 0.1155
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
O1 Co1 O1 180.0 . 3_756 ?
O1 Co1 N1 92.16(13) 3_756 3_756 ?
O1 Co1 N1 87.84(13) 3_756 . ?
O1 Co1 N1 87.84(13) . 3_756 ?
O1 Co1 N1 92.16(13) . . ?
O1 Co1 N5 90.65(15) . 3_756 ?
O1 Co1 N5 89.35(15) 3_756 3_756 ?
O1 Co1 N5 89.35(15) . . ?
O1 Co1 N5 90.65(15) 3_756 . ?
N1 Co1 N1 180.0 . 3_756 ?
N5 Co1 N1 88.71(13) . . ?
N5 Co1 N1 91.28(13) 3_756 . ?
N5 Co1 N1 91.29(13) . 3_756 ?
N5 Co1 N1 88.72(13) 3_756 3_756 ?
N5 Co1 N5 180.0 3_756 . ?
C9 N2 C5 117.9(3) . . ?
Co1 O1 H1 121.6(15) . . ?
C35 O1 Co1 129.3(3) . . ?
C35 O1 H1 108.6(14) . . ?
C18 N4 C28 122.0(3) . . ?
C18 N4 C22 119.4(3) . . ?
C28 N4 C22 117.5(3) . . ?
C21 N1 Co1 121.3(3) . . ?
C1 N1 Co1 120.6(3) . . ?
C1 N1 C21 118.0(3) . . ?
C14 N3 C11 118.0(4) . . ?
C36 N5 Co1 176.2(4) . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
N2 C9 C8 122.3(3) . . ?
N2 C9 C10 115.0(3) . . ?
C8 C9 C10 122.7(3) . . ?
N2 C5 C6 122.7(3) . . ?
N2 C5 C4 115.0(3) . . ?
C6 C5 C4 122.3(3) . . ?
C6 C7 C15 121.6(3) . . ?
C8 C7 C6 116.1(3) . . ?
C8 C7 C15 122.3(3) . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C11 C10 C9 122.9(4) . . ?
C12 C10 C9 120.6(3) . . ?
C12 C10 C11 116.4(4) . . ?
N1 C21 H21 118.2 . . ?
N1 C21 C4 123.6(4) . . ?
C4 C21 H21 118.2 . . ?
N4 C18 C19 122.3(4) . . ?
C17 C18 N4 120.3(4) . . ?
C17 C18 C19 117.4(4) . . ?
C21 C4 C5 121.2(3) . . ?
C21 C4 C3 117.3(4) . . ?
C3 C4 C5 121.4(3) . . ?
C29 C28 N4 120.3(4) . . ?
C33 C28 N4 121.1(4) . . ?
C33 C28 C29 118.6(4) . . ?
C16 C15 C7 122.6(4) . . ?
C16 C15 C20 116.7(4) . . ?
C20 C15 C7 120.7(4) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.1(4) . . ?
C17 C16 H16 119.0 . . ?
N3 C11 C10 124.2(4) . . ?
N3 C11 H11 117.9 . . ?
C10 C11 H11 117.9 . . ?
C23 C22 N4 119.4(4) . . ?
C27 C22 N4 121.1(4) . . ?
C27 C22 C23 119.4(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H3 120.4 . . ?
C18 C17 H17 119.6 . . ?
C16 C17 C18 120.7(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.5 . . ?
C14 C13 H13 120.6 . . ?
C14 C13 C12 118.9(4) . . ?
C12 C13 H13 120.6 . . ?
C3 C2 H2 120.2 . . ?
C3 C2 C1 119.6(4) . . ?
C1 C2 H2 120.2 . . ?
N3 C14 C13 122.3(4) . . ?
N3 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C10 C12 C13 120.1(4) . . ?
C10 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
N1 C1 C2 122.2(4) . . ?
N1 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C15 C20 H20 119.0 . . ?
C19 C20 C15 122.1(4) . . ?
C19 C20 H20 119.0 . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.4(4) . . ?
C32 C33 H33 119.8 . . ?
N5 C36 S1 179.2(5) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30 119.5 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C26 C25 C24 119.2(4) . . ?
C23 C24 C25 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.1(4) . . ?
C32 C31 H31 120.5 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.2(4) . . ?
C26 C27 H27 119.9 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(4) . . ?
C27 C26 H26 119.6 . . ?
C33 C32 H32 119.5 . . ?
C31 C32 C33 121.0(4) . . ?
C31 C32 H32 119.5 . . ?
O1 C35 H35A 109.5 . . ?
O1 C35 H35B 109.5 . . ?
O1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Cl1 C34 Cl2 111.3(4) . . ?
Cl1 C34 Cl3 110.6(3) . . ?
Cl1 C34 H34 108.4 . . ?
Cl2 C34 H34 108.4 . . ?
Cl3 C34 Cl2 109.6(3) . . ?
Cl3 C34 H34 108.4 . . ?
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 O1 2.083(3) . ?
Co1 O1 2.083(3) 3_756 ?
Co1 N1 2.190(3) . ?
Co1 N1 2.190(3) 3_756 ?
Co1 N5 2.090(4) . ?
Co1 N5 2.090(4) 3_756 ?
S1 C36 1.613(5) . ?
Cl1 C34 1.724(6) . ?
Cl2 C34 1.760(7) . ?
Cl3 C34 1.745(7) . ?
N2 C9 1.345(5) . ?
N2 C5 1.346(5) . ?
O1 H1 0.852(9) . ?
O1 C35 1.407(6) . ?
N4 C18 1.404(5) . ?
N4 C28 1.427(5) . ?
N4 C22 1.429(5) . ?
N1 C21 1.341(5) . ?
N1 C1 1.321(5) . ?
N3 C11 1.348(5) . ?
N3 C14 1.326(6) . ?
N5 C36 1.154(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.377(5) . ?
C6 C7 1.399(5) . ?
C9 C8 1.384(5) . ?
C9 C10 1.487(5) . ?
C5 C4 1.485(5) . ?
C7 C8 1.399(5) . ?
C7 C15 1.471(5) . ?
C8 H8 0.9300 . ?
C10 C11 1.387(5) . ?
C10 C12 1.383(6) . ?
C21 H21 0.9300 . ?
C21 C4 1.382(5) . ?
C18 C17 1.400(5) . ?
C18 C19 1.406(6) . ?
C4 C3 1.384(6) . ?
C28 C29 1.398(6) . ?
C28 C33 1.386(6) . ?
C15 C16 1.395(5) . ?
C15 C20 1.399(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(6) . ?
C11 H11 0.9300 . ?
C22 C23 1.391(6) . ?
C22 C27 1.385(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.371(6) . ?
C17 H17 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.369(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(6) . ?
C13 C12 1.389(6) . ?
C2 H2 0.9300 . ?
C2 C1 1.381(6) . ?
C14 H14 0.9300 . ?
C12 H12 0.9300 . ?
C1 H1A 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.388(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(6) . ?
C20 H20 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.378(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.371(7) . ?
C25 H25 0.9300 . ?
C25 C24 1.388(7) . ?
C25 C26 1.386(7) . ?
C24 H24 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.376(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.377(6) . ?
C26 H26 0.9300 . ?
C32 H32 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C34 H34 0.9800 . ?
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 C21 C4 174.4(3) . . . . ?
Co1 N1 C1 C2 -175.3(4) . . . . ?
N2 C9 C8 C7 -3.1(6) . . . . ?
N2 C9 C10 C11 174.3(4) . . . . ?
N2 C9 C10 C12 -5.0(5) . . . . ?
N2 C5 C4 C21 149.0(4) . . . . ?
N2 C5 C4 C3 -31.4(6) . . . . ?
N4 C18 C17 C16 178.0(4) . . . . ?
N4 C18 C19 C20 -179.5(4) . . . . ?
N4 C28 C29 C30 -177.9(4) . . . . ?
N4 C28 C33 C32 177.1(4) . . . . ?
N4 C22 C23 C24 179.0(4) . . . . ?
N4 C22 C27 C26 179.9(4) . . . . ?
N1 C21 C4 C5 -178.8(4) . . . . ?
N1 C21 C4 C3 1.6(7) . . . . ?
C6 C5 C4 C21 -32.5(6) . . . . ?
C6 C5 C4 C3 147.1(4) . . . . ?
C6 C7 C8 C9 2.5(6) . . . . ?
C6 C7 C15 C16 -155.0(4) . . . . ?
C6 C7 C15 C20 25.6(6) . . . . ?
C9 N2 C5 C6 2.0(6) . . . . ?
C9 N2 C5 C4 -179.4(3) . . . . ?
C9 C10 C11 N3 178.8(4) . . . . ?
C9 C10 C12 C13 -179.6(4) . . . . ?
C5 N2 C9 C8 0.7(6) . . . . ?
C5 N2 C9 C10 180.0(3) . . . . ?
C5 C6 C7 C8 0.1(6) . . . . ?
C5 C6 C7 C15 179.5(4) . . . . ?
C5 C4 C3 C2 -179.0(4) . . . . ?
C7 C6 C5 N2 -2.5(6) . . . . ?
C7 C6 C5 C4 179.1(4) . . . . ?
C7 C15 C16 C17 -180.0(4) . . . . ?
C7 C15 C20 C19 178.5(4) . . . . ?
C8 C9 C10 C11 -6.5(6) . . . . ?
C8 C9 C10 C12 174.2(4) . . . . ?
C8 C7 C15 C16 24.3(6) . . . . ?
C8 C7 C15 C20 -155.1(4) . . . . ?
C10 C9 C8 C7 177.8(4) . . . . ?
C21 N1 C1 C2 2.0(7) . . . . ?
C21 C4 C3 C2 0.6(7) . . . . ?
C18 N4 C28 C29 134.1(4) . . . . ?
C18 N4 C28 C33 -45.4(6) . . . . ?
C18 N4 C22 C23 133.5(4) . . . . ?
C18 N4 C22 C27 -48.9(6) . . . . ?
C18 C19 C20 C15 1.0(7) . . . . ?
C4 C3 C2 C1 -1.4(8) . . . . ?
C28 N4 C18 C17 165.3(4) . . . . ?
C28 N4 C18 C19 -14.7(6) . . . . ?
C28 N4 C22 C23 -57.7(5) . . . . ?
C28 N4 C22 C27 119.9(4) . . . . ?
C28 C29 C30 C31 0.7(7) . . . . ?
C28 C33 C32 C31 0.9(7) . . . . ?
C15 C7 C8 C9 -176.8(4) . . . . ?
C15 C16 C17 C18 1.9(6) . . . . ?
C16 C15 C20 C19 -1.0(6) . . . . ?
C11 N3 C14 C13 0.6(7) . . . . ?
C11 C10 C12 C13 1.1(6) . . . . ?
C22 N4 C18 C17 -26.4(6) . . . . ?
C22 N4 C18 C19 153.5(4) . . . . ?
C22 N4 C28 C29 -34.3(5) . . . . ?
C22 N4 C28 C33 146.1(4) . . . . ?
C22 C23 C24 C25 0.0(6) . . . . ?
C22 C27 C26 C25 2.3(7) . . . . ?
C3 C2 C1 N1 0.1(8) . . . . ?
C17 C18 C19 C20 0.4(6) . . . . ?
C19 C18 C17 C16 -1.9(6) . . . . ?
C14 N3 C11 C10 1.0(7) . . . . ?
C14 C13 C12 C10 0.4(7) . . . . ?
C12 C10 C11 N3 -1.9(6) . . . . ?
C12 C13 C14 N3 -1.3(7) . . . . ?
C1 N1 C21 C4 -2.9(7) . . . . ?
C23 C22 C27 C26 -2.5(7) . . . . ?
C29 C28 C33 C32 -2.5(6) . . . . ?
C29 C30 C31 C32 -2.2(7) . . . . ?
C20 C15 C16 C17 -0.5(6) . . . . ?
C33 C28 C29 C30 1.7(6) . . . . ?
C30 C31 C32 C33 1.4(7) . . . . ?
C24 C25 C26 C27 -0.9(7) . . . . ?
C27 C22 C23 C24 1.3(6) . . . . ?
C26 C25 C24 C23 -0.2(7) . . . . ?
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 0.000 -0.722 0.250 234.8 55.2 '1 CHCl3'
2 0.000 -0.099 0.750 234.8 55.2 '1 CHCl3'
