#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:48:56 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281615 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/60/7246022.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_7246022
loop_
_publ_author_name
'Li, Zilong'
'Ma, Yanping'
'Liu, Tian'
'Zhang, Qiuyue'
'Solan, Gregory A.'
'Liang, Tongling'
'Sun, Wen-Hua'
_publ_section_title
;
 Exploring fluoride effects in sterically enhanced cobalt ethylene
 polymerisation catalysts; a combined experimental and DFT study.
;
_journal_issue                   1
_journal_name_full               'RSC advances'
_journal_page_first              14
_journal_page_last               24
_journal_paper_doi               10.1039/d2ra05806e
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C51 H45 Cl2 Co F2 N3, C H2 Cl2'
_chemical_formula_sum            'C52 H47 Cl4 Co F2 N3'
_chemical_formula_weight         952.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-07-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-08-16 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.0950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.8272(3)
_cell_length_b                   14.5493(2)
_cell_length_c                   16.0514(2)
_cell_measurement_reflns_used    12151
_cell_measurement_temperature    170.00(11)
_cell_measurement_theta_max      74.5360
_cell_measurement_theta_min      3.7570
_cell_volume                     4552.89(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00  24.00   0.50    0.06    --  -47.20  46.00-125.00  144
  2  ω    -77.00 -52.00   0.50    0.06    --  -47.20 -46.00  85.00   50
  3  ω     56.00 102.00   0.50    0.06    --   47.20  46.00-125.00   92
  4  ω    -18.00  48.00   0.50    0.06    --   47.20 -46.00  85.00  132
  5  ω   -127.00-102.00   0.50    0.26    --  -99.00 -46.00  85.00   50
  6  ω     91.00 168.00   0.50    0.26    --  103.25  46.00-125.00  154
  7  ω    -22.00  26.00   0.50    0.06    --  -47.20  19.00 -30.00   96
  8  ω   -120.00 -75.00   0.50    0.06    --  -47.20-125.00-180.00   90
  9  ω    -20.00   6.00   0.50    0.06    --   47.20 -19.00 -90.00   52
 10  ω    -62.00 -29.00   0.50    0.26    --  -99.00  61.00 -90.00   66
 11  ω    -60.00 -26.00   0.50    0.26    --  -99.00  61.00  90.00   68
 12  ω    -88.00 -31.00   0.50    0.26    --  -99.00  77.00-180.00  114
 13  ω    -64.00 -26.00   0.50    0.26    --  -99.00  61.00  60.00   76
 14  ω    -67.00 -32.00   0.50    0.26    --  -99.00  61.00 150.00   70
 15  ω     44.00  75.00   0.50    0.26    --  103.25 -61.00 -60.00   62
 16  ω     34.00  60.00   0.50    0.26    --  103.25 -77.00 -60.00   52
 17  ω     38.00 100.00   0.50    0.26    --  103.25 -94.00-150.00  124
 18  ω     80.00 106.00   0.50    0.26    --  103.25 -77.00 -60.00   52
 19  ω     91.00 133.00   0.50    0.26    --  103.25  15.00 150.00   84
 20  ω    142.00 167.00   0.50    0.26    --  103.25  15.00 150.00   50
 21  ω     43.00  72.00   0.50    0.26    --  103.25 -61.00 -30.00   58
 22  ω     99.00 130.00   0.50    0.26    --  103.25  45.00-180.00   62
 23  ω     46.00 109.00   0.50    0.26    --  103.25 -77.00  30.00  126
 24  ω     84.00 109.00   0.50    0.26    --  103.25 -77.00-180.00   50
 25  ω     44.00  70.00   0.50    0.26    --  103.25 -77.00-180.00   52
 26  ω     92.00 168.00   0.50    0.26    --  103.25  30.00 -30.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0517765000
_diffrn_orient_matrix_UB_12      0.0565546000
_diffrn_orient_matrix_UB_13      0.0589355000
_diffrn_orient_matrix_UB_21      0.0561822000
_diffrn_orient_matrix_UB_22      -0.0207244000
_diffrn_orient_matrix_UB_23      -0.0566118000
_diffrn_orient_matrix_UB_31      -0.0202447000
_diffrn_orient_matrix_UB_32      0.0870700000
_diffrn_orient_matrix_UB_33      -0.0516328000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16783
_diffrn_reflns_point_group_measured_fraction_full 0.851
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.288
_diffrn_reflns_theta_min         3.791
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.498
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.658
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Flack x determined using 2687 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7537
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0509
_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)+(0.0988P)²+6.0571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1416
_reflns_Friedel_coverage         0.657
_reflns_Friedel_fraction_full    0.703
_reflns_Friedel_fraction_max     0.635
_reflns_number_gt                7275
_reflns_number_total             7537
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra05806e2.cif
_cod_data_source_block           Co2
_cod_depositor_comments
'Adding full bibliography for 7246022--7246023.cif.'
_cod_original_cell_volume        4552.89(11)
_cod_database_code               7246022
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N F Co Cl'
_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   0.771
_shelx_estimated_absorpt_t_min   0.493
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,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 Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C50(H50A,H50B), C01P(H01A,H01B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C4(H4), C24(H24), C6(H6), C31(H31), C5(H5), C35(H35), C32(H32),
 C27(H27), C28(H28), C18(H18), C25(H25), C21(H21), C20(H20), C46(H46), C22(H22),
  C44(H44), C26(H26), C33(H33), C19(H19), C45(H45), C34(H34), C37(H37),
 C41(H41), C38(H38), C40(H40), C39(H39)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C)
;
_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 1.716
_oxdiff_exptl_absorpt_empirical_full_min 0.729
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'
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 0.56455(4) 0.31980(5) 0.48111(5) 0.02272(19) Uani 1 1 d . . . . .
Cl1 Cl 0.47854(6) 0.23966(9) 0.34808(9) 0.0351(3) Uani 1 1 d . . . . .
Cl2 Cl 0.58212(7) 0.45202(9) 0.42031(9) 0.0352(3) Uani 1 1 d . . . . .
Cl04 Cl 0.21773(16) 0.11479(15) 0.6518(2) 0.0813(7) Uani 1 1 d . . . . .
Cl05 Cl 0.29237(16) 0.0100(2) 0.5890(3) 0.0965(9) Uani 1 1 d . . . . .
F1 F 0.23242(16) 0.3097(3) 0.3572(3) 0.0419(8) Uani 1 1 d . . . . .
N1 N 0.5095(2) 0.3639(3) 0.5456(3) 0.0213(8) Uani 1 1 d . . . . .
N2 N 0.6382(2) 0.3572(3) 0.6311(3) 0.0230(8) Uani 1 1 d . . . . .
N3 N 0.6568(2) 0.2466(3) 0.5265(3) 0.0270(8) Uani 1 1 d . . . . .
C3 C 0.6195(3) 0.4062(3) 0.6818(3) 0.0236(9) Uani 1 1 d . . . . .
F2 F 0.3211(3) 0.1901(3) 0.4898(4) 0.0658(12) Uani 1 1 d . . . . .
C47 C 0.6351(3) 0.0892(4) 0.4680(4) 0.0339(11) Uani 1 1 d . . . . .
C14 C 0.3217(3) 0.4013(4) 0.3799(4) 0.0286(10) Uani 1 1 d . . . . .
H14 H 0.289429 0.443506 0.333509 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3464(3) 0.2574(4) 0.4685(4) 0.0293(10) Uani 1 1 d . . . . .
C13 C 0.3012(3) 0.3246(4) 0.4025(4) 0.0317(11) Uani 1 1 d . . . . .
C2 C 0.5448(3) 0.4047(3) 0.6332(4) 0.0240(9) Uani 1 1 d . . . . .
C36 C 0.3695(2) 0.5379(3) 0.2959(4) 0.0266(10) Uani 1 1 d . . . . .
C10 C 0.4377(2) 0.3509(3) 0.4956(4) 0.0231(9) Uani 1 1 d . . . . .
C8 C 0.7128(3) 0.2747(4) 0.6074(4) 0.0270(10) Uani 1 1 d . . . . .
C7 C 0.7036(2) 0.3416(3) 0.6688(4) 0.0251(9) Uani 1 1 d . . . . .
C4 C 0.6688(3) 0.4477(3) 0.7747(4) 0.0274(10) Uani 1 1 d . . . . .
H4 H 0.655988 0.482435 0.809833 0.033 Uiso 1 1 calc R U . . .
C15 C 0.3920(3) 0.4172(3) 0.4267(4) 0.0247(9) Uani 1 1 d . . . . .
C1 C 0.5181(3) 0.4424(3) 0.6902(4) 0.0277(10) Uani 1 1 d . . . . .
H1A H 0.469367 0.433334 0.651292 0.042 Uiso 1 1 calc R U . . .
H1B H 0.528075 0.506964 0.701769 0.042 Uiso 1 1 calc R U . . .
H1C H 0.539596 0.411368 0.754433 0.042 Uiso 1 1 calc R U . . .
C24 C 0.4531(3) 0.0312(4) 0.6207(5) 0.0417(13) Uani 1 1 d . . . . .
H24 H 0.466806 0.048916 0.685518 0.050 Uiso 1 1 calc R U . . .
C11 C 0.4167(3) 0.2680(3) 0.5150(4) 0.0254(9) Uani 1 1 d . . . . .
C17 C 0.5010(3) 0.2157(3) 0.6958(4) 0.0271(10) Uani 1 1 d . . . . .
C30 C 0.4471(3) 0.5740(3) 0.4871(4) 0.0275(10) Uani 1 1 d . . . . .
C23 C 0.4478(3) 0.0955(4) 0.5535(4) 0.0303(11) Uani 1 1 d . . . . .
C6 C 0.7559(3) 0.3812(4) 0.7608(4) 0.0310(11) Uani 1 1 d . . . . .
H6 H 0.801747 0.371622 0.786566 0.037 Uiso 1 1 calc R U . . .
C31 C 0.4091(3) 0.6044(4) 0.5232(4) 0.0325(11) Uani 1 1 d . . . . .
H31 H 0.365103 0.581820 0.494228 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7373(3) 0.4355(4) 0.8129(4) 0.0323(11) Uani 1 1 d . . . . .
H5 H 0.771032 0.463658 0.873695 0.039 Uiso 1 1 calc R U . . .
C35 C 0.5119(3) 0.6094(4) 0.5299(4) 0.0317(11) Uani 1 1 d . . . . .
H35 H 0.537615 0.589819 0.506445 0.038 Uiso 1 1 calc R U . . .
C32 C 0.4365(3) 0.6683(4) 0.6020(5) 0.0382(13) Uani 1 1 d . . . . .
H32 H 0.410710 0.687971 0.625231 0.046 Uiso 1 1 calc R U . . .
C27 C 0.4131(3) -0.0249(4) 0.4290(5) 0.0460(15) Uani 1 1 d . . . . .
H27 H 0.399592 -0.043220 0.364488 0.055 Uiso 1 1 calc R U . . .
C28 C 0.4280(3) 0.0673(4) 0.4576(4) 0.0345(11) Uani 1 1 d . . . . .
H28 H 0.424526 0.110213 0.411879 0.041 Uiso 1 1 calc R U . . .
C43 C 0.6718(3) 0.1999(4) 0.3928(4) 0.0330(11) Uani 1 1 d . . . . .
C16 C 0.4704(3) 0.1965(3) 0.5849(4) 0.0270(10) Uani 1 1 d . . . . .
H16 H 0.508181 0.205499 0.577709 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7835(3) 0.2432(5) 0.6471(5) 0.0405(13) Uani 1 1 d . . . . .
H9A H 0.810372 0.294691 0.651714 0.061 Uiso 1 1 calc R U . . .
H9B H 0.781405 0.198118 0.601727 0.061 Uiso 1 1 calc R U . . .
H9C H 0.804220 0.216600 0.713340 0.061 Uiso 1 1 calc R U . . .
C18 C 0.5726(3) 0.2131(4) 0.7657(4) 0.0319(11) Uani 1 1 d . . . . .
H18 H 0.600021 0.199156 0.743408 0.038 Uiso 1 1 calc R U . . .
C25 C 0.4378(4) -0.0607(4) 0.5910(7) 0.0528(18) Uani 1 1 d . . . . .
H25 H 0.440799 -0.103677 0.636365 0.063 Uiso 1 1 calc R U . . .
C21 C 0.4914(4) 0.2516(5) 0.8341(5) 0.0451(14) Uani 1 1 d . . . . .
H21 H 0.464241 0.264356 0.857191 0.054 Uiso 1 1 calc R U . . .
C20 C 0.5626(4) 0.2499(4) 0.9024(5) 0.0433(14) Uani 1 1 d . . . . .
H20 H 0.583060 0.261356 0.971144 0.052 Uiso 1 1 calc R U . . .
C46 C 0.6282(4) 0.0235(4) 0.4010(5) 0.0418(13) Uani 1 1 d . . . . .
H46 H 0.612539 -0.034899 0.401570 0.050 Uiso 1 1 calc R U . . .
C29 C 0.4194(3) 0.5010(3) 0.4040(4) 0.0258(10) Uani 1 1 d . . . . .
H29 H 0.459270 0.479047 0.406764 0.031 Uiso 1 1 calc R U . . .
C22 C 0.4610(3) 0.2342(4) 0.7313(4) 0.0364(12) Uani 1 1 d . . . . .
H22 H 0.413471 0.234970 0.685913 0.044 Uiso 1 1 calc R U . . .
C48 C 0.6938(3) 0.2950(4) 0.3850(4) 0.0357(12) Uani 1 1 d . . . . .
H48A H 0.658001 0.321119 0.319795 0.043 Uiso 1 1 calc R U . . .
H48B H 0.697595 0.333178 0.437633 0.043 Uiso 1 1 calc R U . . .
C42 C 0.6562(3) 0.1772(3) 0.4617(4) 0.0286(10) Uani 1 1 d . . . . .
C44 C 0.6656(3) 0.1302(5) 0.3280(5) 0.0427(13) Uani 1 1 d . . . . .
H44 H 0.676029 0.142679 0.281440 0.051 Uiso 1 1 calc R U . . .
C26 C 0.4186(3) -0.0889(4) 0.4972(6) 0.0479(16) Uani 1 1 d . . . . .
H26 H 0.409256 -0.150553 0.478999 0.057 Uiso 1 1 calc R U . . .
C33 C 0.5021(3) 0.7025(4) 0.6458(4) 0.0381(12) Uani 1 1 d . . . . .
H33 H 0.521055 0.743872 0.699747 0.046 Uiso 1 1 calc R U . . .
C19 C 0.6025(3) 0.2311(4) 0.8677(5) 0.0403(13) Uani 1 1 d . . . . .
H19 H 0.650026 0.230547 0.913252 0.048 Uiso 1 1 calc R U . . .
C50 C 0.6187(3) 0.0693(4) 0.5445(5) 0.0406(13) Uani 1 1 d . . . . .
H50A H 0.658801 0.084038 0.611895 0.049 Uiso 1 1 calc R U . . .
H50B H 0.582159 0.110306 0.530709 0.049 Uiso 1 1 calc R U . . .
C45 C 0.6445(4) 0.0435(5) 0.3320(5) 0.0481(15) Uani 1 1 d . . . . .
H45 H 0.640938 -0.002083 0.288633 0.058 Uiso 1 1 calc R U . . .
C34 C 0.5392(3) 0.6741(4) 0.6078(4) 0.0362(12) Uani 1 1 d . . . . .
H34 H 0.582463 0.698502 0.634766 0.043 Uiso 1 1 calc R U . . .
C37 C 0.3626(4) 0.4898(5) 0.2170(5) 0.0461(15) Uani 1 1 d . . . . .
H37 H 0.389255 0.437800 0.230541 0.055 Uiso 1 1 calc R U . . .
C41 C 0.3319(4) 0.6174(5) 0.2738(5) 0.0481(16) Uani 1 1 d . . . . .
H41 H 0.337483 0.652068 0.326826 0.058 Uiso 1 1 calc R U . . .
C38 C 0.3159(4) 0.5183(6) 0.1163(5) 0.0582(19) Uani 1 1 d . . . . .
H38 H 0.310169 0.483835 0.063090 0.070 Uiso 1 1 calc R U . . .
C40 C 0.2861(4) 0.6467(5) 0.1749(6) 0.0541(18) Uani 1 1 d . . . . .
H40 H 0.260281 0.699609 0.161412 0.065 Uiso 1 1 calc R U . . .
C49 C 0.7592(5) 0.2998(6) 0.3948(10) 0.075(3) Uani 1 1 d . . . . .
H49A H 0.753631 0.272075 0.336243 0.112 Uiso 1 1 calc R U . . .
H49B H 0.794039 0.267528 0.455068 0.112 Uiso 1 1 calc R U . . .
H49C H 0.772479 0.362929 0.399582 0.112 Uiso 1 1 calc R U . . .
C39 C 0.2788(3) 0.5968(5) 0.0961(5) 0.0470(15) Uani 1 1 d . . . . .
H39 H 0.248542 0.616688 0.029299 0.056 Uiso 1 1 calc R U . . .
C01P C 0.2265(5) 0.0875(7) 0.5543(7) 0.066(2) Uani 1 1 d . . . . .
H01A H 0.234778 0.143647 0.530393 0.079 Uiso 1 1 calc R U . . .
H01B H 0.183587 0.061666 0.497924 0.079 Uiso 1 1 calc R U . . .
C51 C 0.5973(4) -0.0280(5) 0.5466(6) 0.0534(17) Uani 1 1 d . . . . .
H51A H 0.559621 -0.045503 0.479354 0.080 Uiso 1 1 calc R U . . .
H51B H 0.583417 -0.031389 0.592073 0.080 Uiso 1 1 calc R U . . .
H51C H 0.635198 -0.068793 0.569679 0.080 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'
H H 0.0000 0.0000 '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'
F F 0.0727 0.0534 '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'
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 108.57(6) . . ?
N1 Co1 Cl1 97.72(11) . . ?
N1 Co1 Cl2 105.10(11) . . ?
N2 Co1 Cl1 159.25(12) . . ?
N2 Co1 Cl2 91.96(12) . . ?
N2 Co1 N1 73.21(15) . . ?
N2 Co1 N3 73.72(16) . . ?
N3 Co1 Cl1 105.05(13) . . ?
N3 Co1 Cl2 99.04(12) . . ?
N3 Co1 N1 139.31(16) . . ?
C2 N1 Co1 117.2(3) . . ?
C2 N1 C10 119.6(4) . . ?
C10 N1 Co1 123.2(3) . . ?
C3 N2 Co1 119.3(3) . . ?
C7 N2 Co1 118.2(3) . . ?
C7 N2 C3 122.0(4) . . ?
C8 N3 Co1 116.7(3) . . ?
C8 N3 C42 121.8(4) . . ?
C42 N3 Co1 121.0(3) . . ?
N2 C3 C2 113.2(4) . . ?
N2 C3 C4 120.6(5) . . ?
C4 C3 C2 126.1(4) . . ?
C46 C47 C42 117.7(5) . . ?
C46 C47 C50 121.9(5) . . ?
C42 C47 C50 120.3(5) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
F2 C12 C13 117.4(5) . . ?
F2 C12 C11 122.7(5) . . ?
C13 C12 C11 119.7(5) . . ?
F1 C13 C12 117.2(5) . . ?
C14 C13 F1 119.6(5) . . ?
C14 C13 C12 123.1(5) . . ?
N1 C2 C3 114.5(4) . . ?
N1 C2 C1 126.6(5) . . ?
C3 C2 C1 118.7(4) . . ?
C37 C36 C29 118.2(5) . . ?
C37 C36 C41 118.3(5) . . ?
C41 C36 C29 123.5(5) . . ?
C15 C10 N1 119.5(4) . . ?
C15 C10 C11 123.4(4) . . ?
C11 C10 N1 117.0(4) . . ?
N3 C8 C7 114.6(4) . . ?
N3 C8 C9 126.7(5) . . ?
C7 C8 C9 118.6(4) . . ?
N2 C7 C8 113.0(4) . . ?
N2 C7 C6 120.8(5) . . ?
C6 C7 C8 126.0(5) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.1(5) . . ?
C5 C4 H4 120.9 . . ?
C14 C15 C29 123.2(4) . . ?
C10 C15 C14 117.2(5) . . ?
C10 C15 C29 119.6(4) . . ?
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 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(7) . . ?
C25 C24 H24 120.1 . . ?
C12 C11 C10 116.5(4) . . ?
C12 C11 C16 123.9(5) . . ?
C10 C11 C16 119.6(4) . . ?
C18 C17 C16 118.6(5) . . ?
C22 C17 C16 122.6(5) . . ?
C22 C17 C18 118.8(5) . . ?
C31 C30 C29 121.6(5) . . ?
C35 C30 C31 118.7(5) . . ?
C35 C30 C29 119.6(5) . . ?
C24 C23 C28 119.1(5) . . ?
C24 C23 C16 122.2(5) . . ?
C28 C23 C16 118.4(5) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 C7 118.0(5) . . ?
C5 C6 H6 121.0 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(5) . . ?
C32 C31 H31 119.6 . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C30 C35 H35 119.6 . . ?
C30 C35 C34 120.7(5) . . ?
C34 C35 H35 119.6 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(5) . . ?
C33 C32 H32 119.9 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(6) . . ?
C23 C28 C27 120.6(6) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C42 C43 C48 123.1(5) . . ?
C42 C43 C44 117.2(5) . . ?
C44 C43 C48 119.8(5) . . ?
C11 C16 C23 114.9(4) . . ?
C11 C16 H16 105.1 . . ?
C17 C16 C11 111.9(4) . . ?
C17 C16 C23 113.6(4) . . ?
C17 C16 H16 105.1 . . ?
C23 C16 H16 105.1 . . ?
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 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(6) . . ?
C19 C18 H18 119.9 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(7) . . ?
C26 C25 H25 119.3 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(6) . . ?
C22 C21 H21 120.1 . . ?
C21 C20 H20 120.1 . . ?
C19 C20 C21 119.8(6) . . ?
C19 C20 H20 120.1 . . ?
C47 C46 H46 119.6 . . ?
C47 C46 C45 120.7(6) . . ?
C45 C46 H46 119.6 . . ?
C36 C29 H29 105.4 . . ?
C15 C29 C36 113.1(4) . . ?
C15 C29 C30 112.2(4) . . ?
C15 C29 H29 105.4 . . ?
C30 C29 C36 114.3(4) . . ?
C30 C29 H29 105.4 . . ?
C17 C22 C21 120.7(6) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C43 C48 H48A 108.4 . . ?
C43 C48 H48B 108.4 . . ?
H48A C48 H48B 107.5 . . ?
C49 C48 C43 115.4(5) . . ?
C49 C48 H48A 108.4 . . ?
C49 C48 H48B 108.4 . . ?
C47 C42 N3 116.3(5) . . ?
C43 C42 N3 120.6(5) . . ?
C43 C42 C47 123.0(5) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.0(6) . . ?
C45 C44 H44 119.5 . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.4(6) . . ?
C25 C26 H26 120.3 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 118.9(5) . . ?
C34 C33 H33 120.5 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.7(6) . . ?
C20 C19 H19 119.7 . . ?
C47 C50 H50A 108.2 . . ?
C47 C50 H50B 108.2 . . ?
H50A C50 H50B 107.3 . . ?
C51 C50 C47 116.4(6) . . ?
C51 C50 H50A 108.2 . . ?
C51 C50 H50B 108.2 . . ?
C46 C45 H45 119.8 . . ?
C44 C45 C46 120.4(6) . . ?
C44 C45 H45 119.8 . . ?
C35 C34 C33 120.5(6) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.7(6) . . ?
C38 C37 H37 119.7 . . ?
C36 C41 H41 119.3 . . ?
C40 C41 C36 121.5(6) . . ?
C40 C41 H41 119.3 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 119.9(7) . . ?
C39 C38 H38 120.0 . . ?
C41 C40 H40 120.2 . . ?
C41 C40 C39 119.5(6) . . ?
C39 C40 H40 120.2 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C38 C39 C40 120.0(6) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
Cl04 C01P Cl05 114.3(5) . . ?
Cl04 C01P H01A 108.7 . . ?
Cl04 C01P H01B 108.7 . . ?
Cl05 C01P H01A 108.7 . . ?
Cl05 C01P H01B 108.7 . . ?
H01A C01P H01B 107.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 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 Cl1 2.2554(14) . ?
Co1 Cl2 2.3017(14) . ?
Co1 N1 2.183(4) . ?
Co1 N2 2.077(4) . ?
Co1 N3 2.158(4) . ?
Cl04 C01P 1.740(10) . ?
Cl05 C01P 1.743(10) . ?
F1 C13 1.376(6) . ?
N1 C2 1.294(6) . ?
N1 C10 1.423(6) . ?
N2 C3 1.337(6) . ?
N2 C7 1.326(6) . ?
N3 C8 1.280(7) . ?
N3 C42 1.444(6) . ?
C3 C2 1.475(7) . ?
C3 C4 1.398(7) . ?
F2 C12 1.295(7) . ?
C47 C46 1.378(8) . ?
C47 C42 1.400(8) . ?
C47 C50 1.516(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.348(8) . ?
C14 C15 1.405(7) . ?
C12 C13 1.388(8) . ?
C12 C11 1.397(7) . ?
C2 C1 1.489(7) . ?
C36 C29 1.529(7) . ?
C36 C37 1.372(8) . ?
C36 C41 1.380(8) . ?
C10 C15 1.398(7) . ?
C10 C11 1.408(7) . ?
C8 C7 1.489(7) . ?
C8 C9 1.490(7) . ?
C7 C6 1.396(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(8) . ?
C15 C29 1.523(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C23 1.378(8) . ?
C24 C25 1.396(9) . ?
C11 C16 1.526(7) . ?
C17 C16 1.511(7) . ?
C17 C18 1.404(7) . ?
C17 C22 1.389(8) . ?
C30 C31 1.397(7) . ?
C30 C35 1.378(8) . ?
C30 C29 1.526(7) . ?
C23 C28 1.388(8) . ?
C23 C16 1.546(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.396(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.393(8) . ?
C5 H5 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.393(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.395(8) . ?
C27 C26 1.384(11) . ?
C28 H28 0.9300 . ?
C43 C48 1.511(9) . ?
C43 C42 1.394(8) . ?
C43 C44 1.399(8) . ?
C16 H16 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.384(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.362(12) . ?
C21 H21 0.9300 . ?
C21 C20 1.393(10) . ?
C21 C22 1.393(9) . ?
C20 H20 0.9300 . ?
C20 C19 1.379(10) . ?
C46 H46 0.9300 . ?
C46 C45 1.398(10) . ?
C29 H29 0.9800 . ?
C22 H22 0.9300 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.475(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.373(10) . ?
C26 H26 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.394(9) . ?
C19 H19 0.9300 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.510(9) . ?
C45 H45 0.9300 . ?
C34 H34 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.398(9) . ?
C41 H41 0.9300 . ?
C41 C40 1.378(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.365(11) . ?
C40 H40 0.9300 . ?
C40 C39 1.379(11) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C39 H39 0.9300 . ?
C01P H01A 0.9700 . ?
C01P H01B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C2 C3 -6.3(5) . . . . ?
Co1 N1 C2 C1 178.4(4) . . . . ?
Co1 N1 C10 C15 -87.3(5) . . . . ?
Co1 N1 C10 C11 89.3(5) . . . . ?
Co1 N2 C3 C2 16.8(5) . . . . ?
Co1 N2 C3 C4 -167.4(4) . . . . ?
Co1 N2 C7 C8 -17.0(5) . . . . ?
Co1 N2 C7 C6 167.0(4) . . . . ?
Co1 N3 C8 C7 11.7(6) . . . . ?
Co1 N3 C8 C9 -172.2(5) . . . . ?
Co1 N3 C42 C47 -83.1(5) . . . . ?
Co1 N3 C42 C43 92.9(5) . . . . ?
N1 C10 C15 C14 -179.6(4) . . . . ?
N1 C10 C15 C29 1.6(7) . . . . ?
N1 C10 C11 C12 177.7(4) . . . . ?
N1 C10 C11 C16 -1.6(7) . . . . ?
N2 C3 C2 N1 -6.2(6) . . . . ?
N2 C3 C2 C1 169.5(4) . . . . ?
N2 C3 C4 C5 -0.7(7) . . . . ?
N2 C7 C6 C5 1.7(7) . . . . ?
N3 C8 C7 N2 3.0(6) . . . . ?
N3 C8 C7 C6 178.7(5) . . . . ?
C3 N2 C7 C8 171.7(4) . . . . ?
C3 N2 C7 C6 -4.3(7) . . . . ?
C3 C4 C5 C6 -1.7(8) . . . . ?
F2 C12 C13 F1 -6.3(8) . . . . ?
F2 C12 C13 C14 175.2(5) . . . . ?
F2 C12 C11 C10 -171.2(5) . . . . ?
F2 C12 C11 C16 8.1(8) . . . . ?
C47 C46 C45 C44 -2.0(11) . . . . ?
C14 C15 C29 C36 -29.2(6) . . . . ?
C14 C15 C29 C30 101.9(6) . . . . ?
C12 C11 C16 C17 -94.4(6) . . . . ?
C12 C11 C16 C23 37.1(7) . . . . ?
C13 C14 C15 C10 0.1(7) . . . . ?
C13 C14 C15 C29 178.8(5) . . . . ?
C13 C12 C11 C10 3.6(7) . . . . ?
C13 C12 C11 C16 -177.2(5) . . . . ?
C2 N1 C10 C15 91.8(6) . . . . ?
C2 N1 C10 C11 -91.5(5) . . . . ?
C2 C3 C4 C5 174.5(5) . . . . ?
C36 C37 C38 C39 2.8(13) . . . . ?
C36 C41 C40 C39 -1.6(12) . . . . ?
C10 N1 C2 C3 174.5(4) . . . . ?
C10 N1 C2 C1 -0.8(7) . . . . ?
C10 C15 C29 C36 149.5(4) . . . . ?
C10 C15 C29 C30 -79.5(5) . . . . ?
C10 C11 C16 C17 84.8(6) . . . . ?
C10 C11 C16 C23 -143.7(5) . . . . ?
C8 N3 C42 C47 104.7(6) . . . . ?
C8 N3 C42 C43 -79.3(7) . . . . ?
C8 C7 C6 C5 -173.7(5) . . . . ?
C7 N2 C3 C2 -172.1(4) . . . . ?
C7 N2 C3 C4 3.8(7) . . . . ?
C7 C6 C5 C4 1.2(8) . . . . ?
C4 C3 C2 N1 178.2(5) . . . . ?
C4 C3 C2 C1 -6.1(7) . . . . ?
C15 C14 C13 F1 179.4(5) . . . . ?
C15 C14 C13 C12 -2.1(8) . . . . ?
C15 C10 C11 C12 -5.7(7) . . . . ?
C15 C10 C11 C16 175.0(4) . . . . ?
C24 C23 C28 C27 0.4(8) . . . . ?
C24 C23 C16 C11 -128.3(5) . . . . ?
C24 C23 C16 C17 2.3(7) . . . . ?
C24 C25 C26 C27 -1.0(11) . . . . ?
C11 C12 C13 F1 178.7(5) . . . . ?
C11 C12 C13 C14 0.2(8) . . . . ?
C11 C10 C15 C14 3.9(7) . . . . ?
C11 C10 C15 C29 -174.8(4) . . . . ?
C17 C18 C19 C20 1.4(9) . . . . ?
C30 C31 C32 C33 0.0(8) . . . . ?
C30 C35 C34 C33 1.6(8) . . . . ?
C23 C24 C25 C26 1.0(10) . . . . ?
C31 C30 C35 C34 0.2(8) . . . . ?
C31 C30 C29 C36 81.0(6) . . . . ?
C31 C30 C29 C15 -49.5(6) . . . . ?
C31 C32 C33 C34 1.8(9) . . . . ?
C35 C30 C31 C32 -1.0(8) . . . . ?
C35 C30 C29 C36 -100.8(5) . . . . ?
C35 C30 C29 C15 128.8(5) . . . . ?
C32 C33 C34 C35 -2.6(8) . . . . ?
C28 C23 C16 C11 58.2(6) . . . . ?
C28 C23 C16 C17 -171.1(5) . . . . ?
C28 C27 C26 C25 0.7(10) . . . . ?
C43 C44 C45 C46 0.4(11) . . . . ?
C16 C17 C18 C19 179.4(5) . . . . ?
C16 C17 C22 C21 -179.9(5) . . . . ?
C16 C23 C28 C27 174.1(5) . . . . ?
C9 C8 C7 N2 -173.5(5) . . . . ?
C9 C8 C7 C6 2.2(8) . . . . ?
C18 C17 C16 C11 -132.2(5) . . . . ?
C18 C17 C16 C23 95.6(5) . . . . ?
C18 C17 C22 C21 1.2(8) . . . . ?
C25 C24 C23 C28 -0.7(9) . . . . ?
C25 C24 C23 C16 -174.2(6) . . . . ?
C21 C20 C19 C18 -0.6(10) . . . . ?
C20 C21 C22 C17 -0.4(10) . . . . ?
C46 C47 C42 N3 174.4(5) . . . . ?
C46 C47 C42 C43 -1.5(8) . . . . ?
C46 C47 C50 C51 2.6(9) . . . . ?
C29 C36 C37 C38 177.5(7) . . . . ?
C29 C36 C41 C40 -178.1(6) . . . . ?
C29 C30 C31 C32 177.3(5) . . . . ?
C29 C30 C35 C34 -178.2(5) . . . . ?
C22 C17 C16 C11 48.9(7) . . . . ?
C22 C17 C16 C23 -83.2(6) . . . . ?
C22 C17 C18 C19 -1.7(8) . . . . ?
C22 C21 C20 C19 0.1(10) . . . . ?
C48 C43 C42 N3 3.5(8) . . . . ?
C48 C43 C42 C47 179.3(5) . . . . ?
C48 C43 C44 C45 -178.7(6) . . . . ?
C42 N3 C8 C7 -175.8(4) . . . . ?
C42 N3 C8 C9 0.3(8) . . . . ?
C42 C47 C46 C45 2.5(9) . . . . ?
C42 C47 C50 C51 -179.2(6) . . . . ?
C42 C43 C48 C49 125.4(8) . . . . ?
C42 C43 C44 C45 0.6(9) . . . . ?
C44 C43 C48 C49 -55.2(9) . . . . ?
C44 C43 C42 N3 -175.8(5) . . . . ?
C44 C43 C42 C47 -0.1(8) . . . . ?
C26 C27 C28 C23 -0.4(9) . . . . ?
C50 C47 C46 C45 -179.3(6) . . . . ?
C50 C47 C42 N3 -3.8(8) . . . . ?
C50 C47 C42 C43 -179.7(5) . . . . ?
C37 C36 C29 C15 -74.8(6) . . . . ?
C37 C36 C29 C30 155.2(6) . . . . ?
C37 C36 C41 C40 2.7(11) . . . . ?
C37 C38 C39 C40 -1.6(13) . . . . ?
C41 C36 C29 C15 106.0(6) . . . . ?
C41 C36 C29 C30 -24.0(8) . . . . ?
C41 C36 C37 C38 -3.2(11) . . . . ?
C41 C40 C39 C38 1.1(12) . . . . ?
