#------------------------------------------------------------------------------
#$Date: 2021-03-03 23:10:20 +0200 (Wed, 03 Mar 2021) $
#$Revision: 262415 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/85/4518532.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_4518532
loop_
_publ_author_name
'Bariashir, Chantsalnyam'
'Zhang, Randi'
'Vignesh, Arumugam'
'Ma, Yanping'
'Liang, Tongling'
'Sun, Wen-Hua'
_publ_section_title
;
 Enhancing Ethylene Polymerization of NNN-Cobalt(II) Precatalysts
 Adorned with a Fluoro-substituent.
;
_journal_issue                   6
_journal_name_full               'ACS omega'
_journal_page_first              4448
_journal_page_last               4460
_journal_paper_doi               10.1021/acsomega.0c05916
_journal_volume                  6
_journal_year                    2021
_chemical_formula_moiety         'C50 H44 Cl2 Co F N3'
_chemical_formula_sum            'C50 H44 Cl2 Co F N3'
_chemical_formula_weight         835.71
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-12-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 111.466(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.7565(16)
_cell_length_b                   14.1649(9)
_cell_length_c                   16.2888(10)
_cell_measurement_reflns_used    5739
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      28.8220
_cell_measurement_theta_min      3.8950
_cell_volume                     4671.7(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -10.00  16.22   0.38   15.00    --  -14.80  45.00   0.00   69
  2  ω     45.00  71.22   0.38   15.00    --  -14.80  45.00   0.00   69
  3  ω   -104.00  57.12   0.38   15.00    --  -14.80  45.00 120.00  424
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0266686000
_diffrn_orient_matrix_UB_12      0.0176485000
_diffrn_orient_matrix_UB_13      -0.0368192000
_diffrn_orient_matrix_UB_21      -0.0221160000
_diffrn_orient_matrix_UB_22      -0.0295305000
_diffrn_orient_matrix_UB_23      0.0110786000
_diffrn_orient_matrix_UB_31      -0.0052202000
_diffrn_orient_matrix_UB_32      0.0364133000
_diffrn_orient_matrix_UB_33      0.0265821000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0986
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25518
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.758
_diffrn_reflns_theta_min         3.476
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       block
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         12183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0613
_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)+(0.0846P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7097
_reflns_number_total             12183
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c05916_si_002.cif
_cod_data_source_block           Co4
_cod_database_code               4518532
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_usercomment     'C H N Ni Br'
_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.
;
_reflns_odcompleteness_completeness 97.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_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.a Ternary CH refined with riding coordinates:
 C16(H16), C29(H29)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C4(H4), C6(H6), C5(H5), C18(H18), C28(H28), C24(H24),
 C22(H22), C46(H46), C44(H44), C41(H41), C26(H26), C21(H21), C27(H27), C25(H25),
  C31(H31), C20(H20), C19(H19), C37(H37), C35(H35), C40(H40), C39(H39),
 C38(H38), C33(H33), C32(H32), C34(H34)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C1(H1A,H1B,H1C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C)
;
_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 2.562
_oxdiff_exptl_absorpt_empirical_full_min 0.448
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.38695(2) 0.67195(3) 0.69321(2) 0.02690(11) Uani 1 1 d . . . . .
Cl1 Cl 0.38080(3) 0.54567(5) 0.77351(4) 0.03435(17) Uani 1 1 d . . . . .
Cl2 Cl 0.33316(4) 0.79745(5) 0.72487(5) 0.04062(19) Uani 1 1 d . . . . .
F1 F 0.37191(8) 0.47394(12) 0.51012(12) 0.0439(4) Uani 1 1 d . . . . .
N2 N 0.32153(10) 0.62199(16) 0.56520(13) 0.0263(5) Uani 1 1 d . . . . .
N1 N 0.41005(11) 0.74779(16) 0.60163(14) 0.0266(5) Uani 1 1 d . . . . .
N3 N 0.48855(11) 0.71111(17) 0.75726(14) 0.0324(5) Uani 1 1 d . . . . .
C10 C 0.28838(13) 0.53390(19) 0.55309(16) 0.0269(6) Uani 1 1 d . . . . .
C8 C 0.31852(13) 0.6732(2) 0.49875(17) 0.0295(6) Uani 1 1 d . . . . .
C14 C 0.29391(14) 0.3679(2) 0.52397(18) 0.0333(6) Uani 1 1 d . . . . .
H14 H 0.315713 0.318464 0.508546 0.040 Uiso 1 1 calc R . . . .
C7 C 0.36795(13) 0.74982(19) 0.51888(17) 0.0283(6) Uani 1 1 d . . . . .
C15 C 0.31692(13) 0.4577(2) 0.52923(18) 0.0313(6) Uani 1 1 d . . . . .
C3 C 0.46363(14) 0.80100(19) 0.62862(17) 0.0295(6) Uani 1 1 d . . . . .
C2 C 0.51044(14) 0.7744(2) 0.71821(18) 0.0317(6) Uani 1 1 d . . . . .
C11 C 0.23206(13) 0.51802(19) 0.57340(16) 0.0280(6) Uani 1 1 d . . . . .
C23 C 0.15721(14) 0.5674(2) 0.65127(19) 0.0342(6) Uani 1 1 d . . . . .
C9 C 0.27407(15) 0.6570(2) 0.40568(18) 0.0415(8) Uani 1 1 d . . . . .
H9A H 0.250379 0.598922 0.401768 0.062 Uiso 1 1 calc GR . . . .
H9B H 0.299875 0.653195 0.368954 0.062 Uiso 1 1 calc GR . . . .
H9C H 0.243284 0.708255 0.386257 0.062 Uiso 1 1 calc GR . . . .
C13 C 0.23753(13) 0.3512(2) 0.54195(17) 0.0301(6) Uani 1 1 d . . . . .
C12 C 0.20761(14) 0.4275(2) 0.56578(17) 0.0310(6) Uani 1 1 d . . . . .
H12 H 0.169273 0.416928 0.577133 0.037 Uiso 1 1 calc R . . . .
C4 C 0.47469(15) 0.8671(2) 0.57346(18) 0.0343(7) Uani 1 1 d . . . . .
H4 H 0.511391 0.906512 0.593315 0.041 Uiso 1 1 calc R . . . .
C6 C 0.37652(15) 0.8137(2) 0.45929(18) 0.0321(6) Uani 1 1 d . . . . .
H6 H 0.346838 0.816095 0.401264 0.039 Uiso 1 1 calc R . . . .
C5 C 0.43006(15) 0.8732(2) 0.48842(18) 0.0356(7) Uani 1 1 d . . . . .
H5 H 0.436109 0.917867 0.450242 0.043 Uiso 1 1 calc R . . . .
C16 C 0.19934(13) 0.6009(2) 0.60101(18) 0.0310(6) Uani 1 1 d . . . . .
H16 H 0.234962 0.639019 0.642102 0.037 Uiso 1 1 calc R . . . .
C1 C 0.57820(15) 0.8139(2) 0.7508(2) 0.0452(8) Uani 1 1 d . . . . .
H1A H 0.576540 0.879760 0.763715 0.068 Uiso 1 1 calc GR . . . .
H1B H 0.597135 0.806406 0.706416 0.068 Uiso 1 1 calc GR . . . .
H1C H 0.604828 0.781117 0.803383 0.068 Uiso 1 1 calc GR . . . .
C17 C 0.16383(14) 0.6633(2) 0.5222(2) 0.0354(7) Uani 1 1 d . . . . .
C42 C 0.53329(14) 0.6737(2) 0.83868(19) 0.0354(7) Uani 1 1 d . . . . .
C29 C 0.21186(14) 0.2513(2) 0.5379(2) 0.0350(7) Uani 1 1 d . . . . .
H29 H 0.229459 0.216462 0.499307 0.042 Uiso 1 1 calc R . . . .
C43 C 0.54428(15) 0.7238(2) 0.9167(2) 0.0409(8) Uani 1 1 d . . . . .
C30 C 0.13712(16) 0.2464(2) 0.4936(2) 0.0483(9) Uani 1 1 d . . . . .
C47 C 0.56543(15) 0.5903(2) 0.8358(2) 0.0424(8) Uani 1 1 d . . . . .
C18 C 0.17089(17) 0.7592(2) 0.5294(2) 0.0522(9) Uani 1 1 d . . . . .
H18 H 0.197128 0.785863 0.582988 0.063 Uiso 1 1 calc R . . . .
C48 C 0.55143(17) 0.5377(3) 0.7512(2) 0.0527(9) Uani 1 1 d . . . . .
H48A H 0.505188 0.523061 0.725773 0.079 Uiso 1 1 calc GR . . . .
H48B H 0.576546 0.480179 0.762763 0.079 Uiso 1 1 calc GR . . . .
H48C H 0.563578 0.575945 0.710957 0.079 Uiso 1 1 calc GR . . . .
C49 C 0.50782(18) 0.8118(3) 0.9183(2) 0.0512(9) Uani 1 1 d . . . . .
H49A H 0.526141 0.863153 0.896331 0.077 Uiso 1 1 calc GR . . . .
H49B H 0.511625 0.825047 0.977774 0.077 Uiso 1 1 calc GR . . . .
H49C H 0.462103 0.804039 0.881877 0.077 Uiso 1 1 calc GR . . . .
C36 C 0.23835(15) 0.2015(2) 0.6265(2) 0.0424(8) Uani 1 1 d . . . . .
C28 C 0.18786(17) 0.5405(3) 0.7383(2) 0.0484(8) Uani 1 1 d . . . . .
H28 H 0.233267 0.547920 0.766188 0.058 Uiso 1 1 calc R . . . .
C24 C 0.08994(16) 0.5570(3) 0.6139(2) 0.0503(9) Uani 1 1 d . . . . .
H24 H 0.068017 0.575266 0.555582 0.060 Uiso 1 1 calc R . . . .
C22 C 0.12494(15) 0.6262(3) 0.4421(2) 0.0464(8) Uani 1 1 d . . . . .
H22 H 0.119685 0.561065 0.435864 0.056 Uiso 1 1 calc R . . . .
C46 C 0.61238(15) 0.5572(3) 0.9140(2) 0.0510(9) Uani 1 1 d . . . . .
H46 H 0.634602 0.501303 0.913404 0.061 Uiso 1 1 calc R . . . .
C44 C 0.59164(17) 0.6859(3) 0.9934(2) 0.0511(10) Uani 1 1 d . . . . .
H44 H 0.599540 0.716505 1.046854 0.061 Uiso 1 1 calc R . . . .
C45 C 0.62689(16) 0.6054(3) 0.9929(2) 0.0513(10) Uani 1 1 d . . . . .
C41 C 0.24927(19) 0.2464(3) 0.7062(2) 0.0577(10) Uani 1 1 d . . . . .
H41 H 0.241499 0.310864 0.707334 0.069 Uiso 1 1 calc R . . . .
C26 C 0.08517(19) 0.4922(3) 0.7462(3) 0.0606(10) Uani 1 1 d . . . . .
H26 H 0.061186 0.466496 0.777739 0.073 Uiso 1 1 calc R . . . .
C21 C 0.09357(18) 0.6838(3) 0.3710(3) 0.0587(10) Uani 1 1 d . . . . .
H21 H 0.066704 0.657286 0.317658 0.070 Uiso 1 1 calc R . . . .
C27 C 0.1512(2) 0.5023(3) 0.7845(2) 0.0631(11) Uani 1 1 d . . . . .
H27 H 0.172570 0.483460 0.842738 0.076 Uiso 1 1 calc R . . . .
C25 C 0.05393(18) 0.5200(3) 0.6610(3) 0.0607(10) Uani 1 1 d . . . . .
H25 H 0.008314 0.514098 0.634424 0.073 Uiso 1 1 calc R . . . .
C31 C 0.09625(18) 0.2547(3) 0.5400(3) 0.0683(12) Uani 1 1 d . . . . .
H31 H 0.113564 0.261673 0.601004 0.082 Uiso 1 1 calc R . . . .
C20 C 0.1015(2) 0.7791(3) 0.3778(3) 0.0729(13) Uani 1 1 d . . . . .
H20 H 0.081617 0.817756 0.329179 0.087 Uiso 1 1 calc R . . . .
C19 C 0.1393(2) 0.8170(3) 0.4578(3) 0.0731(13) Uani 1 1 d . . . . .
H19 H 0.143851 0.882159 0.463956 0.088 Uiso 1 1 calc R . . . .
C37 C 0.25058(17) 0.1057(3) 0.6284(3) 0.0565(9) Uani 1 1 d . . . . .
H37 H 0.242396 0.073457 0.575677 0.068 Uiso 1 1 calc R . . . .
C35 C 0.1106(2) 0.2349(3) 0.4031(3) 0.0812(15) Uani 1 1 d . . . . .
H35 H 0.138904 0.227477 0.372464 0.097 Uiso 1 1 calc R . . . .
C50 C 0.68113(17) 0.5717(3) 1.0760(2) 0.0745(14) Uani 1 1 d . . . . .
H50A H 0.690034 0.506196 1.069909 0.112 Uiso 1 1 calc GR . . . .
H50B H 0.667385 0.579358 1.125338 0.112 Uiso 1 1 calc GR . . . .
H50C H 0.720403 0.607994 1.085683 0.112 Uiso 1 1 calc GR . . . .
C40 C 0.2717(2) 0.1955(3) 0.7844(3) 0.0765(14) Uani 1 1 d . . . . .
H40 H 0.278120 0.226238 0.837316 0.092 Uiso 1 1 calc R . . . .
C39 C 0.2845(2) 0.1026(4) 0.7851(3) 0.0792(13) Uani 1 1 d . . . . .
H39 H 0.299757 0.070026 0.838332 0.095 Uiso 1 1 calc R . . . .
C38 C 0.2753(2) 0.0560(3) 0.7088(3) 0.0725(13) Uani 1 1 d . . . . .
H38 H 0.285077 -0.007967 0.709571 0.087 Uiso 1 1 calc R . . . .
C33 C 0.0034(3) 0.2428(4) 0.4025(6) 0.119(3) Uani 1 1 d . . . . .
H33 H -0.041938 0.242421 0.371423 0.143 Uiso 1 1 calc R . . . .
C32 C 0.0269(2) 0.2524(3) 0.4935(5) 0.0939(18) Uani 1 1 d . . . . .
H32 H -0.002121 0.257217 0.523362 0.113 Uiso 1 1 calc R . . . .
C34 C 0.0442(3) 0.2341(4) 0.3577(4) 0.119(3) Uani 1 1 d . . . . .
H34 H 0.027318 0.227593 0.296610 0.142 Uiso 1 1 calc R . . . .
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'
F F 0.0171 0.0103 '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
Cl1 Co1 Cl2 110.04(3) . . ?
N2 Co1 Cl1 98.16(6) . . ?
N2 Co1 Cl2 105.09(6) . . ?
N1 Co1 Cl1 157.69(7) . . ?
N1 Co1 Cl2 92.22(7) . . ?
N1 Co1 N2 73.74(8) . . ?
N1 Co1 N3 74.58(9) . . ?
N3 Co1 Cl1 101.13(6) . . ?
N3 Co1 Cl2 102.16(7) . . ?
N3 Co1 N2 138.55(9) . . ?
C10 N2 Co1 122.83(16) . . ?
C8 N2 Co1 116.03(18) . . ?
C8 N2 C10 120.9(2) . . ?
C7 N1 Co1 119.40(17) . . ?
C3 N1 Co1 118.66(18) . . ?
C3 N1 C7 121.6(2) . . ?
C2 N3 Co1 116.23(18) . . ?
C2 N3 C42 117.9(2) . . ?
C42 N3 Co1 125.91(18) . . ?
C15 C10 N2 118.2(2) . . ?
C15 C10 C11 117.9(2) . . ?
C11 C10 N2 123.6(2) . . ?
N2 C8 C7 114.8(2) . . ?
N2 C8 C9 125.8(3) . . ?
C7 C8 C9 119.3(2) . . ?
C15 C14 H14 120.6 . . ?
C15 C14 C13 118.8(3) . . ?
C13 C14 H14 120.6 . . ?
N1 C7 C8 112.7(2) . . ?
N1 C7 C6 120.4(3) . . ?
C6 C7 C8 126.6(2) . . ?
F1 C15 C10 117.3(2) . . ?
C14 C15 F1 118.6(3) . . ?
C14 C15 C10 124.1(3) . . ?
N1 C3 C2 112.6(2) . . ?
N1 C3 C4 120.9(3) . . ?
C4 C3 C2 126.2(3) . . ?
N3 C2 C3 114.6(2) . . ?
N3 C2 C1 125.9(3) . . ?
C1 C2 C3 119.3(2) . . ?
C10 C11 C16 119.3(2) . . ?
C12 C11 C10 118.1(3) . . ?
C12 C11 C16 122.5(2) . . ?
C28 C23 C16 118.8(3) . . ?
C24 C23 C16 123.6(3) . . ?
C24 C23 C28 117.5(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C13 C12 118.0(3) . . ?
C14 C13 C29 119.5(3) . . ?
C12 C13 C29 122.5(3) . . ?
C11 C12 C13 123.0(3) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 H4 120.9 . . ?
C7 C6 H6 120.9 . . ?
C5 C6 C7 118.2(3) . . ?
C5 C6 H6 120.9 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C11 C16 H16 106.7 . . ?
C23 C16 C11 111.1(2) . . ?
C23 C16 H16 106.7 . . ?
C23 C16 C17 114.8(2) . . ?
C17 C16 C11 110.3(2) . . ?
C17 C16 H16 106.7 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 C22 118.2(3) . . ?
C22 C17 C16 121.8(3) . . ?
C43 C42 N3 119.2(3) . . ?
C47 C42 N3 117.8(3) . . ?
C47 C42 C43 123.0(3) . . ?
C13 C29 H29 105.9 . . ?
C13 C29 C30 112.1(2) . . ?
C13 C29 C36 112.7(2) . . ?
C30 C29 H29 105.9 . . ?
C36 C29 H29 105.9 . . ?
C36 C29 C30 113.4(3) . . ?
C42 C43 C49 121.9(3) . . ?
C42 C43 C44 116.2(3) . . ?
C44 C43 C49 121.9(3) . . ?
C31 C30 C29 122.3(3) . . ?
C31 C30 C35 119.9(4) . . ?
C35 C30 C29 117.9(4) . . ?
C42 C47 C48 121.5(3) . . ?
C42 C47 C46 117.9(3) . . ?
C46 C47 C48 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C43 C49 H49A 109.5 . . ?
C43 C49 H49B 109.5 . . ?
C43 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C41 C36 C29 123.6(3) . . ?
C37 C36 C29 118.7(3) . . ?
C37 C36 C41 117.7(3) . . ?
C23 C28 H28 119.8 . . ?
C23 C28 C27 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.5(3) . . ?
C25 C24 H24 119.3 . . ?
C17 C22 H22 119.5 . . ?
C17 C22 C21 121.0(4) . . ?
C21 C22 H22 119.5 . . ?
C47 C46 H46 119.1 . . ?
C45 C46 C47 121.7(4) . . ?
C45 C46 H46 119.1 . . ?
C43 C44 H44 118.6 . . ?
C45 C44 C43 122.7(3) . . ?
C45 C44 H44 118.6 . . ?
C46 C45 C50 120.9(4) . . ?
C44 C45 C46 118.4(3) . . ?
C44 C45 C50 120.7(4) . . ?
C36 C41 H41 119.9 . . ?
C36 C41 C40 120.2(4) . . ?
C40 C41 H41 119.9 . . ?
C27 C26 H26 120.3 . . ?
C27 C26 C25 119.4(3) . . ?
C25 C26 H26 120.3 . . ?
C22 C21 H21 119.7 . . ?
C20 C21 C22 120.7(4) . . ?
C20 C21 H21 119.7 . . ?
C28 C27 H27 119.5 . . ?
C26 C27 C28 121.1(4) . . ?
C26 C27 H27 119.5 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 119.9 . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.9(5) . . ?
C32 C31 H31 120.6 . . ?
C21 C20 H20 120.6 . . ?
C21 C20 C19 118.8(4) . . ?
C19 C20 H20 120.6 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.0(4) . . ?
C38 C37 H37 119.5 . . ?
C30 C35 H35 119.1 . . ?
C34 C35 C30 121.8(6) . . ?
C34 C35 H35 119.1 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C41 C40 H40 119.4 . . ?
C39 C40 C41 121.3(4) . . ?
C39 C40 H40 119.4 . . ?
C40 C39 H39 119.7 . . ?
C40 C39 C38 120.5(4) . . ?
C38 C39 H39 119.7 . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.2(4) . . ?
C39 C38 H38 120.4 . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C34 C33 C32 122.1(5) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 C31 118.5(6) . . ?
C33 C32 H32 120.8 . . ?
C35 C34 H34 120.5 . . ?
C33 C34 C35 118.9(6) . . ?
C33 C34 H34 120.5 . . ?
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 Cl1 2.2486(8) . ?
Co1 Cl2 2.2885(8) . ?
Co1 N2 2.169(2) . ?
Co1 N1 2.045(2) . ?
Co1 N3 2.143(2) . ?
F1 C15 1.362(3) . ?
N2 C10 1.418(3) . ?
N2 C8 1.285(3) . ?
N1 C7 1.324(3) . ?
N1 C3 1.321(3) . ?
N3 C2 1.287(3) . ?
N3 C42 1.429(3) . ?
C10 C15 1.371(4) . ?
C10 C11 1.399(4) . ?
C8 C7 1.477(4) . ?
C8 C9 1.488(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.359(4) . ?
C14 C13 1.382(4) . ?
C7 C6 1.388(4) . ?
C3 C2 1.491(4) . ?
C3 C4 1.378(4) . ?
C2 C1 1.482(4) . ?
C11 C12 1.377(4) . ?
C11 C16 1.524(4) . ?
C23 C16 1.512(4) . ?
C23 C28 1.381(4) . ?
C23 C24 1.372(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C13 C12 1.388(4) . ?
C13 C29 1.514(4) . ?
C12 H12 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.373(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.374(4) . ?
C5 H5 0.9300 . ?
C16 H16 0.9800 . ?
C16 C17 1.517(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C17 C18 1.368(4) . ?
C17 C22 1.373(4) . ?
C42 C43 1.398(4) . ?
C42 C47 1.382(5) . ?
C29 H29 0.9800 . ?
C29 C30 1.520(4) . ?
C29 C36 1.519(4) . ?
C43 C49 1.483(5) . ?
C43 C44 1.403(4) . ?
C30 C31 1.366(5) . ?
C30 C35 1.382(5) . ?
C47 C48 1.496(5) . ?
C47 C46 1.391(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C36 C41 1.386(5) . ?
C36 C37 1.381(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.390(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.377(5) . ?
C46 H46 0.9300 . ?
C46 C45 1.385(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.376(5) . ?
C45 C50 1.511(4) . ?
C41 H41 0.9300 . ?
C41 C40 1.387(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.348(5) . ?
C26 C25 1.361(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.360(6) . ?
C27 H27 0.9300 . ?
C25 H25 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.419(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.370(6) . ?
C19 H19 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.409(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.361(6) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C40 H40 0.9300 . ?
C40 C39 1.344(6) . ?
C39 H39 0.9300 . ?
C39 C38 1.355(6) . ?
C38 H38 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.387(9) . ?
C33 C34 1.345(9) . ?
C32 H32 0.9300 . ?
C34 H34 0.9300 . ?
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 0.000 0.500 354.7 67.2 ?
2 0.000 0.500 0.000 354.7 67.2 ?
3 0.273 0.586 0.034 14.9 0.0 ?
4 0.273 0.914 0.534 14.9 0.0 ?
5 0.500 0.500 0.500 69.1 0.0 ?
6 0.500 1.000 1.000 69.1 0.0 ?
7 0.727 0.086 0.466 14.9 0.0 ?
8 0.727 0.414 0.966 14.9 0.0 ?
