#------------------------------------------------------------------------------
#$Date: 2023-09-20 01:50:22 +0300 (Wed, 20 Sep 2023) $
#$Revision: 286418 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713974.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_7713974
loop_
_publ_author_name
'Dey, Atanu'
'Ali, Junaid'
'MOORTHY, SHRUTI'
'Flores-Gonzalez, Jessica'
'Pointillart, Fabrice'
'Singh, Saurabh Kumar'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 Field Induced Single Ion Magnet Behavior in CoII Complexes in Distorted
 Square Pyramidal Geometry
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01769A
_journal_year                    2023
_chemical_formula_moiety         'C35 H43 Co N5 Se2'
_chemical_formula_sum            'C35 H43 Co N5 Se2'
_chemical_formula_weight         750.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-12
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_audit_update_record
;
2023-06-07 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.171(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.1187(17)
_cell_length_b                   9.1323(4)
_cell_length_c                   20.1316(9)
_cell_measurement_reflns_used    12524
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.0800
_cell_measurement_theta_min      2.9740
_cell_volume                     7539.7(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  31.08   0.38  142.15    --    7.10 -16.00 164.00   66
  2  ω    -75.00 -48.78   0.38  142.15    --    7.10 -16.00 164.00   69
  3  ω     65.00  90.08   0.38  142.15    --    7.10  77.00-180.00   66
  4  ω     58.00  86.50   0.38  142.15    --    7.10  77.00 120.00   75
  5  ω    -23.00  14.24   0.38  142.15    --   -7.50 -57.00   0.00   98
  6  ω    -36.00  79.14   0.38  142.15    --   -7.50  38.00  90.00  303
  7  ω    -34.00  51.12   0.38  142.15    --   -7.50  57.00   0.00  224
  8  ω    -31.00  -6.68   0.38  142.15    --   -7.50  16.00 -25.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0014582000
_diffrn_orient_matrix_UB_12      0.0064514000
_diffrn_orient_matrix_UB_13      0.0356886000
_diffrn_orient_matrix_UB_21      0.0168281000
_diffrn_orient_matrix_UB_22      0.0157605000
_diffrn_orient_matrix_UB_23      0.0045776000
_diffrn_orient_matrix_UB_31      -0.0036394000
_diffrn_orient_matrix_UB_32      0.0757519000
_diffrn_orient_matrix_UB_33      -0.0039791000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35083
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.966
_diffrn_reflns_theta_min         2.751
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            deepblue
_exptl_crystal_colour_primary    deepblue
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       block
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         8666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0455
_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)+(0.0776P)²+6.5003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1421
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5305
_reflns_number_total             8666
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01769a2.cif
_cod_data_source_block           aj1904
_cod_database_code               7713974
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N Se Co'
_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   0.760
_shelx_estimated_absorpt_t_min   0.644
_reflns_odcompleteness_completeness 99.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.08) H4(0.075) H2(0.075) H21A(0.114) H21B(0.114) H21C(0.114)
 H31(0.101) H25(0.1) H19A(0.127) H19B(0.127) H19C(0.127) H28(0.109) H14(0.105)
 H9(0.127) H10(0.109) H16(0.105) H15(0.116) H8(0.121) H22(0.131) H27A(0.182)
 H27B(0.182) H27C(0.182) H30A(0.186) H30B(0.186) H30C(0.186) H32A(0.196)
 H32B(0.196) H32C(0.196) H33A(0.179) H33B(0.179) H33C(0.179) H23A(0.196)
 H23B(0.196) H23C(0.196) H26A(0.174) H26B(0.174) H26C(0.174) H24A(0.226)
 H24B(0.226) H24C(0.226) H29A(0.229) H29B(0.229) H29C(0.229)
 Fixed X: H3(0.413284) H4(0.440145) H2(0.367989) H21A(0.444811) H21B(0.470639)
 H21C(0.454916) H31(0.45381) H25(0.353313) H19A(0.300869) H19B(0.331217)
 H19C(0.311813) H28(0.376891) H14(0.400959) H9(0.237492) H10(0.280656)
 H16(0.465802) H15(0.438965) H8(0.238661) H22(0.306188) H27A(0.313355)
 H27B(0.346575) H27C(0.316182) H30A(0.338178) H30B(0.329141) H30C(0.344684)
 H32A(0.458212) H32B(0.465965) H32C(0.430502) H33A(0.501849) H33B(0.508422)
 H33C(0.506704) H23A(0.270641) H23B(0.264135) H23C(0.240568) H26A(0.359257)
 H26B(0.374285) H26C(0.340224) H24A(0.25112) H24B(0.276483) H24C(0.286879)
 H29A(0.386926) H29B(0.375196) H29C(0.411136)
 Fixed Y: H3(0.210349) H4(0.176467) H2(0.361645) H21A(0.103333) H21B(0.228785)
 H21C(0.196936) H31(0.568045) H25(0.817157) H19A(0.605405) H19B(0.598055)
 H19C(0.455) H28(0.19465) H14(0.246232) H9(0.87803) H10(0.991965) H16(0.560346)
 H15(0.409189) H8(0.631482) H22(0.395888) H27A(1.058005) H27B(1.01804)
 H27C(0.915999) H30A(0.313603) H30B(0.148773) H30C(0.197898) H32A(0.771354)
 H32B(0.810149) H32C(0.765013) H33A(0.457687) H33B(0.613885) H33C(0.591548)
 H23A(0.371725) H23B(0.245819) H23C(0.380775) H26A(0.937891) H26B(1.029664)
 H26C(1.072593) H24A(0.416137) H24B(0.287713) H24C(0.444458) H29A(0.014233)
 H29B(-0.037329) H29C(0.016751)
 Fixed Z: H3(0.661713) H4(0.574364) H2(0.645453) H21A(0.454928) H21B(0.47479)
 H21C(0.397801) H31(0.418199) H25(0.517814) H19A(0.555305) H19B(0.617005)
 H19C(0.590719) H28(0.340186) H14(0.181186) H9(0.354202) H10(0.424371)
 H16(0.248752) H15(0.163305) H8(0.334941) H22(0.398553) H27A(0.533706)
 H27B(0.583536) H27C(0.578425) H30A(0.25397) H30B(0.261249) H30C(0.201095)
 H32A(0.316238) H32B(0.394128) H32C(0.356592) H33A(0.400183) H33B(0.43271)
 H33C(0.354761) H23A(0.470617) H23B(0.416269) H23C(0.408384) H26A(0.416212)
 H26B(0.481631) H26C(0.435891) H24A(0.289536) H24B(0.300947) H24C(0.282248)
 H29A(0.233375) H29B(0.298109) H29C(0.305168)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.430
_oxdiff_exptl_absorpt_empirical_full_min 0.669
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.37625(2) 0.54473(4) 0.41926(2) 0.05147(14) Uani 1 1 d . . . . .
Se2 Se 0.45810(2) 0.85894(5) 0.56469(2) 0.08699(17) Uani 1 1 d . . . . .
Se1 Se 0.31355(2) 0.75126(6) 0.20992(2) 0.09829(19) Uani 1 1 d . . . . .
N1 N 0.38600(5) 0.4058(3) 0.50073(12) 0.0487(5) Uani 1 1 d . . . . .
N3 N 0.33674(6) 0.5753(3) 0.46902(13) 0.0521(6) Uani 1 1 d . . . . .
N2 N 0.41032(6) 0.3892(3) 0.39648(12) 0.0517(6) Uani 1 1 d . . . . .
N5 N 0.40704(7) 0.6885(3) 0.47457(15) 0.0642(7) Uani 1 1 d . . . . .
N4 N 0.35613(7) 0.6224(3) 0.32979(15) 0.0673(7) Uani 1 1 d . . . . .
C35 C 0.42706(8) 0.7559(3) 0.51035(17) 0.0553(7) Uani 1 1 d . . . . .
C5 C 0.41131(7) 0.3149(3) 0.50828(15) 0.0525(7) Uani 1 1 d . . . . .
C1 C 0.36972(7) 0.4235(3) 0.54996(15) 0.0521(7) Uani 1 1 d . . . . .
C20 C 0.42442(7) 0.3054(4) 0.44529(16) 0.0551(7) Uani 1 1 d . . . . .
C18 C 0.34092(7) 0.5220(4) 0.52913(16) 0.0558(7) Uani 1 1 d . . . . .
C3 C 0.40611(8) 0.2588(4) 0.62039(17) 0.0667(9) Uani 1 1 d . . . . .
H3 H 0.413284 0.210349 0.661713 0.080 Uiso 1 1 calc R . . . .
C4 C 0.42231(8) 0.2390(4) 0.56874(16) 0.0626(8) Uani 1 1 d . . . . .
H4 H 0.440145 0.176467 0.574364 0.075 Uiso 1 1 calc R . . . .
C12 C 0.41966(8) 0.3893(4) 0.33185(16) 0.0590(8) Uani 1 1 d . . . . .
C34 C 0.33937(8) 0.6729(4) 0.28216(18) 0.0624(8) Uani 1 1 d . . . . .
C6 C 0.30862(7) 0.6627(4) 0.43951(16) 0.0600(8) Uani 1 1 d . . . . .
C2 C 0.37932(8) 0.3500(4) 0.61119(16) 0.0624(8) Uani 1 1 d . . . . .
H2 H 0.367989 0.361645 0.645453 0.075 Uiso 1 1 calc R . . . .
C13 C 0.40334(9) 0.2964(4) 0.28079(18) 0.0713(9) Uani 1 1 d . . . . .
C11 C 0.30881(9) 0.8125(4) 0.45126(19) 0.0689(9) Uani 1 1 d . . . . .
C17 C 0.44339(9) 0.4896(4) 0.32166(19) 0.0710(10) Uani 1 1 d . . . . .
C21 C 0.45107(9) 0.1991(5) 0.44300(19) 0.0760(10) Uani 1 1 d . . . . .
H21A H 0.444811 0.103333 0.454928 0.114 Uiso 1 1 calc GR . . . .
H21B H 0.470639 0.228785 0.474790 0.114 Uiso 1 1 calc GR . . . .
H21C H 0.454916 0.196936 0.397801 0.114 Uiso 1 1 calc GR . . . .
C31 C 0.46138(10) 0.5902(4) 0.3767(2) 0.0840(12) Uani 1 1 d . . . . .
H31 H 0.453810 0.568045 0.418199 0.101 Uiso 1 1 calc R . . . .
C25 C 0.33747(11) 0.8913(4) 0.4963(2) 0.0833(11) Uani 1 1 d . . . . .
H25 H 0.353313 0.817157 0.517814 0.100 Uiso 1 1 calc R . . . .
C19 C 0.31927(10) 0.5474(5) 0.5773(2) 0.0845(12) Uani 1 1 d . . . . .
H19A H 0.300869 0.605405 0.555305 0.127 Uiso 1 1 calc GR . . . .
H19B H 0.331217 0.598055 0.617005 0.127 Uiso 1 1 calc GR . . . .
H19C H 0.311813 0.455000 0.590719 0.127 Uiso 1 1 calc GR . . . .
C28 C 0.37835(11) 0.1864(5) 0.2924(2) 0.0909(12) Uani 1 1 d . . . . .
H28 H 0.376891 0.194650 0.340186 0.109 Uiso 1 1 calc R . . . .
C7 C 0.28291(8) 0.5916(5) 0.3952(2) 0.0806(11) Uani 1 1 d . . . . .
C14 C 0.41137(11) 0.3067(6) 0.2167(2) 0.0878(12) Uani 1 1 d . . . . .
H14 H 0.400959 0.246232 0.181186 0.105 Uiso 1 1 calc R . . . .
C9 C 0.25563(11) 0.8236(7) 0.3754(3) 0.1055(17) Uani 1 1 d . . . . .
H9 H 0.237492 0.878030 0.354202 0.127 Uiso 1 1 calc R . . . .
C10 C 0.28138(11) 0.8914(5) 0.4177(2) 0.0905(13) Uani 1 1 d . . . . .
H10 H 0.280656 0.991965 0.424371 0.109 Uiso 1 1 calc R . . . .
C16 C 0.45026(11) 0.4950(5) 0.2572(2) 0.0872(12) Uani 1 1 d . . . . .
H16 H 0.465802 0.560346 0.248752 0.105 Uiso 1 1 calc R . . . .
C15 C 0.43416(12) 0.4040(6) 0.2061(2) 0.0970(14) Uani 1 1 d . . . . .
H15 H 0.438965 0.409189 0.163305 0.116 Uiso 1 1 calc R . . . .
C8 C 0.25634(9) 0.6760(7) 0.3641(2) 0.1010(15) Uani 1 1 d . . . . .
H8 H 0.238661 0.631482 0.334941 0.121 Uiso 1 1 calc R . . . .
C22 C 0.28364(11) 0.4290(6) 0.3819(3) 0.1093(17) Uani 1 1 d . . . . .
H22 H 0.306188 0.395888 0.398553 0.131 Uiso 1 1 calc R . . . .
C27 C 0.32746(16) 0.9791(6) 0.5533(3) 0.1211(18) Uani 1 1 d . . . . .
H27A H 0.313355 1.058005 0.533706 0.182 Uiso 1 1 calc GR . . . .
H27B H 0.346575 1.018040 0.583536 0.182 Uiso 1 1 calc GR . . . .
H27C H 0.316182 0.915999 0.578425 0.182 Uiso 1 1 calc GR . . . .
C30 C 0.34446(12) 0.2142(6) 0.2481(3) 0.1237(18) Uani 1 1 d . . . . .
H30A H 0.338178 0.313603 0.253970 0.186 Uiso 1 1 calc GR . . . .
H30B H 0.329141 0.148773 0.261249 0.186 Uiso 1 1 calc GR . . . .
H30C H 0.344684 0.197898 0.201095 0.186 Uiso 1 1 calc GR . . . .
C32 C 0.45328(17) 0.7486(5) 0.3593(3) 0.131(2) Uani 1 1 d . . . . .
H32A H 0.458212 0.771354 0.316238 0.196 Uiso 1 1 calc GR . . . .
H32B H 0.465965 0.810149 0.394128 0.196 Uiso 1 1 calc GR . . . .
H32C H 0.430502 0.765013 0.356592 0.196 Uiso 1 1 calc GR . . . .
C33 C 0.49798(11) 0.5606(7) 0.3926(3) 0.1191(18) Uani 1 1 d . . . . .
H33A H 0.501849 0.457687 0.400183 0.179 Uiso 1 1 calc GR . . . .
H33B H 0.508422 0.613885 0.432710 0.179 Uiso 1 1 calc GR . . . .
H33C H 0.506704 0.591548 0.354761 0.179 Uiso 1 1 calc GR . . . .
C23 C 0.26283(16) 0.3495(6) 0.4231(3) 0.130(2) Uani 1 1 d . . . . .
H23A H 0.270641 0.371725 0.470617 0.196 Uiso 1 1 calc GR . . . .
H23B H 0.264135 0.245819 0.416269 0.196 Uiso 1 1 calc GR . . . .
H23C H 0.240568 0.380775 0.408384 0.196 Uiso 1 1 calc GR . . . .
C26 C 0.35441(13) 0.9924(5) 0.4535(3) 0.1157(16) Uani 1 1 d . . . . .
H26A H 0.359257 0.937891 0.416212 0.174 Uiso 1 1 calc GR . . . .
H26B H 0.374285 1.029664 0.481631 0.174 Uiso 1 1 calc GR . . . .
H26C H 0.340224 1.072593 0.435891 0.174 Uiso 1 1 calc GR . . . .
C24 C 0.27361(13) 0.3908(8) 0.3068(3) 0.151(3) Uani 1 1 d . . . . .
H24A H 0.251120 0.416137 0.289536 0.226 Uiso 1 1 calc GR . . . .
H24B H 0.276483 0.287713 0.300947 0.226 Uiso 1 1 calc GR . . . .
H24C H 0.286879 0.444458 0.282248 0.226 Uiso 1 1 calc GR . . . .
C29 C 0.38887(15) 0.0306(6) 0.2812(4) 0.153(3) Uani 1 1 d . . . . .
H29A H 0.386926 0.014233 0.233375 0.229 Uiso 1 1 calc GR . . . .
H29B H 0.375196 -0.037329 0.298109 0.229 Uiso 1 1 calc GR . . . .
H29C H 0.411136 0.016751 0.305168 0.229 Uiso 1 1 calc GR . . . .
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'
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'
Se Se -0.0929 2.2259 '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 75.00(9) . . ?
N1 Co1 N2 74.80(9) . . ?
N2 Co1 N3 144.53(10) . . ?
N5 Co1 N1 88.54(11) . . ?
N5 Co1 N3 97.37(10) . . ?
N5 Co1 N2 100.02(10) . . ?
N4 Co1 N1 159.78(12) . . ?
N4 Co1 N3 99.46(10) . . ?
N4 Co1 N2 102.45(10) . . ?
N4 Co1 N5 111.58(13) . . ?
C5 N1 Co1 119.24(18) . . ?
C5 N1 C1 121.5(3) . . ?
C1 N1 Co1 118.5(2) . . ?
C18 N3 Co1 116.0(2) . . ?
C18 N3 C6 121.7(2) . . ?
C6 N3 Co1 122.12(19) . . ?
C20 N2 Co1 116.65(19) . . ?
C20 N2 C12 121.2(2) . . ?
C12 N2 Co1 121.76(18) . . ?
C35 N5 Co1 171.1(3) . . ?
C34 N4 Co1 167.3(3) . . ?
N5 C35 Se2 179.3(3) . . ?
N1 C5 C20 112.3(3) . . ?
N1 C5 C4 120.7(3) . . ?
C4 C5 C20 127.0(3) . . ?
N1 C1 C18 112.7(3) . . ?
N1 C1 C2 120.5(3) . . ?
C2 C1 C18 126.7(3) . . ?
N2 C20 C5 114.8(3) . . ?
N2 C20 C21 125.9(3) . . ?
C21 C20 C5 119.3(3) . . ?
N3 C18 C1 115.1(2) . . ?
N3 C18 C19 125.7(3) . . ?
C1 C18 C19 119.2(3) . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.5(3) . . ?
C2 C3 H3 119.8 . . ?
C5 C4 H4 120.9 . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 H4 120.9 . . ?
C13 C12 N2 118.4(3) . . ?
C13 C12 C17 122.6(3) . . ?
C17 C12 N2 118.8(3) . . ?
N4 C34 Se1 179.4(3) . . ?
C11 C6 N3 120.3(3) . . ?
C11 C6 C7 122.7(3) . . ?
C7 C6 N3 116.8(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 H2 120.8 . . ?
C12 C13 C28 122.4(3) . . ?
C12 C13 C14 117.1(4) . . ?
C14 C13 C28 120.5(4) . . ?
C6 C11 C25 122.9(3) . . ?
C6 C11 C10 117.0(4) . . ?
C10 C11 C25 120.1(4) . . ?
C12 C17 C31 123.1(3) . . ?
C16 C17 C12 117.7(4) . . ?
C16 C17 C31 119.2(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C31 H31 107.2 . . ?
C17 C31 C32 111.4(4) . . ?
C17 C31 C33 111.2(3) . . ?
C32 C31 H31 107.2 . . ?
C32 C31 C33 112.5(4) . . ?
C33 C31 H31 107.2 . . ?
C11 C25 H25 107.8 . . ?
C11 C25 C27 112.2(4) . . ?
C11 C25 C26 110.9(4) . . ?
C27 C25 H25 107.8 . . ?
C27 C25 C26 110.2(4) . . ?
C26 C25 H25 107.8 . . ?
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 . . ?
C13 C28 H28 107.6 . . ?
C13 C28 C30 113.0(4) . . ?
C13 C28 C29 111.2(4) . . ?
C30 C28 H28 107.6 . . ?
C29 C28 H28 107.6 . . ?
C29 C28 C30 109.6(4) . . ?
C6 C7 C22 121.8(4) . . ?
C8 C7 C6 117.3(4) . . ?
C8 C7 C22 120.9(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C10 C9 H9 119.8 . . ?
C10 C9 C8 120.4(4) . . ?
C8 C9 H9 119.8 . . ?
C11 C10 H10 119.4 . . ?
C9 C10 C11 121.3(5) . . ?
C9 C10 H10 119.4 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.3(4) . . ?
C15 C16 H16 119.9 . . ?
C14 C15 C16 121.5(4) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(5) . . ?
C9 C8 H8 119.4 . . ?
C7 C22 H22 107.4 . . ?
C7 C22 C23 109.5(4) . . ?
C7 C22 C24 113.0(5) . . ?
C23 C22 H22 107.4 . . ?
C24 C22 H22 107.4 . . ?
C24 C22 C23 111.7(4) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 2.040(2) . ?
Co1 N3 2.147(2) . ?
Co1 N2 2.142(2) . ?
Co1 N5 1.997(3) . ?
Co1 N4 1.942(3) . ?
Se2 C35 1.772(4) . ?
Se1 C34 1.758(4) . ?
N1 C5 1.332(4) . ?
N1 C1 1.337(3) . ?
N3 C18 1.279(4) . ?
N3 C6 1.439(4) . ?
N2 C20 1.280(4) . ?
N2 C12 1.443(4) . ?
N5 C35 1.154(4) . ?
N4 C34 1.150(4) . ?
C5 C20 1.497(4) . ?
C5 C4 1.385(4) . ?
C1 C18 1.492(4) . ?
C1 C2 1.381(4) . ?
C20 C21 1.492(4) . ?
C18 C19 1.494(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(5) . ?
C3 C2 1.380(5) . ?
C4 H4 0.9300 . ?
C12 C13 1.389(5) . ?
C12 C17 1.405(5) . ?
C6 C11 1.388(5) . ?
C6 C7 1.396(5) . ?
C2 H2 0.9300 . ?
C13 C28 1.511(6) . ?
C13 C14 1.410(5) . ?
C11 C25 1.516(6) . ?
C11 C10 1.398(5) . ?
C17 C31 1.505(6) . ?
C17 C16 1.393(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C31 H31 0.9800 . ?
C31 C32 1.509(6) . ?
C31 C33 1.526(6) . ?
C25 H25 0.9800 . ?
C25 C27 1.536(6) . ?
C25 C26 1.545(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C30 1.523(6) . ?
C28 C29 1.522(7) . ?
C7 C8 1.385(6) . ?
C7 C22 1.511(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.360(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.365(7) . ?
C9 C8 1.369(8) . ?
C10 H10 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.375(7) . ?
C15 H15 0.9300 . ?
C8 H8 0.9300 . ?
C22 H22 0.9800 . ?
C22 C23 1.522(8) . ?
C22 C24 1.514(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
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 0.486 0.750 118.8 20.5 ?
2 0.000 0.514 0.250 118.8 20.5 ?
3 0.500 0.014 0.250 118.8 20.5 ?
4 0.500 -0.014 0.750 118.8 20.5 ?
