#------------------------------------------------------------------------------
#$Date: 2020-12-11 07:24:07 +0200 (Fri, 11 Dec 2020) $
#$Revision: 259809 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/17/7241788.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_7241788
loop_
_publ_author_name
'Yuan, Shi-Fang'
'Fan, Zhe'
'Yan, Yi'
'Ma, Yanping'
'Han, Mingyang'
'Liang, Tongling'
'Sun, Wen-Hua'
_publ_section_title
;
 Achieving polydispersive HDPE by N,N,N-Co precatalysts appended with
 N-2,4-bis(di(4-methoxyphenyl)methyl)-6-methylphenyl
;
_journal_issue                   71
_journal_name_full               'RSC Advances'
_journal_page_first              43400
_journal_page_last               43411
_journal_paper_doi               10.1039/D0RA09333E
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C56 H57 Cl2 Co N3 O4'
_chemical_formula_sum            'C56 H57 Cl2 Co N3 O4'
_chemical_formula_weight         965.87
_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     dual
_audit_creation_date             2019-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-09-04 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.6430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2177(2)
_cell_length_b                   16.0747(2)
_cell_length_c                   25.6600(3)
_cell_measurement_reflns_used    14298
_cell_measurement_temperature    169.98(11)
_cell_measurement_theta_max      75.0910
_cell_measurement_theta_min      3.2430
_cell_volume                     4982.29(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.98(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -35.00   0.50    0.23    --  -47.20 -45.00 -85.00  166
  2  ω    -60.00  24.00   0.50    0.23    --  -47.20  45.00  64.00  168
  3  ω     57.00  83.00   0.50    0.23    --   47.20  45.00  64.00   52
  4  ω     -5.00  25.00   0.50    0.23    --   47.20 -45.00 -85.00   60
  5  ω    -71.00 -45.00   0.50    0.60    --  -99.00  45.00  64.00   52
  6  ω   -121.00 -90.00   0.50    0.60    --  -99.00 -45.00 -85.00   62
  7  ω    106.00 131.00   0.50    0.60    --  103.25  45.00  64.00   50
  8  ω     37.00 114.00   0.50    0.60    --  103.25 -45.00 -85.00  154
  9  ω     26.00  89.00   0.50    0.23    --   47.20-125.00-180.00  126
 10  ω   -103.00 -48.00   0.50    0.60    --  -99.00  15.00 -90.00  110
 11  ω   -115.00 -27.00   0.50    0.60    --  -99.00  61.00 -90.00  176
 12  ω   -107.00 -27.00   0.50    0.60    --  -99.00  45.00 -90.00  160
 13  ω   -109.00 -28.00   0.50    0.60    --  -99.00  30.00-120.00  162
 14  ω     52.00 125.00   0.50    0.60    --  103.25 -77.00-180.00  146
 15  ω     92.00 150.00   0.50    0.60    --  103.25  45.00  30.00  116
 16  ω     91.00 169.00   0.50    0.60    --  103.25  45.00 -60.00  156
 17  ω     92.00 168.00   0.50    0.60    --  103.25  30.00  60.00  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      -0.0992228000
_diffrn_orient_matrix_UB_12      -0.0528059000
_diffrn_orient_matrix_UB_13      0.0111223000
_diffrn_orient_matrix_UB_21      0.0382668000
_diffrn_orient_matrix_UB_22      0.0094580000
_diffrn_orient_matrix_UB_23      0.0596879000
_diffrn_orient_matrix_UB_31      -0.0705543000
_diffrn_orient_matrix_UB_32      0.0793577000
_diffrn_orient_matrix_UB_33      0.0002682000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36867
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.590
_diffrn_reflns_theta_min         3.255
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       needle
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0513
_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)+(0.0690P)²+5.1050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8088
_reflns_number_total             9876
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra09333e2.cif
_cod_data_source_block           Co2
_cod_database_code               7241788
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_usercomment     'C H N Cl Co O'
_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 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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:
 C26(H26), C41(H41)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b), C18(H18a,H18b)
2.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C24(H24), C6(H6), C44(H44), C35(H35), C4(H4), C47(H47), C43(H43),
 C39(H39), C38(H38), C46(H46), C36(H36), C31(H31), C32(H32), C5(H5), C13(H13),
 C55(H55), C28(H28), C12(H12), C50(H50), C14(H14), C29(H29), C54(H54), C51(H51)
2.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C56(H56a,H56b,H56c), C9(H9a,H9b,H9c), C40(H40a,H40b,H40c),
 C48(H48a,H48b,H48c), C19(H19a,H19b,H19c), C33(H33a,H33b,H33c), C53(H53a,H53b,
 H53c), C17(H17a,H17b,H17c)
;
_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 1.931
_oxdiff_exptl_absorpt_empirical_full_min 0.520
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 0.48358(4) 0.52812(3) 0.27611(2) 0.02822(12) Uani 1 1 d . . . . .
Cl2 Cl 0.32741(6) 0.57337(4) 0.22660(2) 0.03454(16) Uani 1 1 d . . . . .
Cl1 Cl 0.61464(6) 0.62611(5) 0.29711(3) 0.04208(18) Uani 1 1 d . . . . .
O3 O 0.1890(2) 0.63772(15) 0.67747(8) 0.0487(6) Uani 1 1 d . . . . .
N2 N 0.50134(18) 0.40712(13) 0.29839(8) 0.0277(5) Uani 1 1 d . . . . .
N1 N 0.42980(18) 0.52437(13) 0.35682(8) 0.0275(5) Uani 1 1 d . . . . .
N3 N 0.5424(2) 0.46227(14) 0.20696(9) 0.0321(5) Uani 1 1 d . . . . .
O2 O -0.12336(19) 0.81933(15) 0.26475(9) 0.0508(6) Uani 1 1 d . . . . .
O1 O 0.0630(2) 0.29005(15) 0.45010(11) 0.0629(7) Uani 1 1 d . . . . .
O4 O -0.0764(2) 0.9495(2) 0.38660(13) 0.0750(9) Uani 1 1 d . . . . .
C3 C 0.4707(2) 0.38251(17) 0.34399(10) 0.0302(6) Uani 1 1 d . . . . .
C22 C 0.4504(2) 0.69488(17) 0.45588(10) 0.0308(6) Uani 1 1 d . . . . .
H22 H 0.503835 0.720174 0.480446 0.037 Uiso 1 1 calc R . . . .
C21 C 0.4828(2) 0.63121(16) 0.42468(10) 0.0292(5) Uani 1 1 d . . . . .
C2 C 0.4362(2) 0.45150(16) 0.37726(10) 0.0287(5) Uani 1 1 d . . . . .
C7 C 0.5369(2) 0.35115(17) 0.26585(10) 0.0310(6) Uani 1 1 d . . . . .
C24 C 0.2640(2) 0.68616(16) 0.41342(10) 0.0295(5) Uani 1 1 d . . . . .
H24 H 0.191701 0.706055 0.408747 0.035 Uiso 1 1 calc R . . . .
C23 C 0.3418(2) 0.72208(16) 0.45179(10) 0.0286(5) Uani 1 1 d . . . . .
C20 C 0.4006(2) 0.59313(16) 0.38805(10) 0.0276(5) Uani 1 1 d . . . . .
C25 C 0.2909(2) 0.62097(16) 0.38153(10) 0.0286(5) Uani 1 1 d . . . . .
C26 C 0.1988(2) 0.57646(17) 0.34508(10) 0.0301(6) Uani 1 1 d . . . . .
H26 H 0.231260 0.556467 0.314721 0.036 Uiso 1 1 calc R . . . .
C34 C 0.1062(2) 0.63685(17) 0.32383(10) 0.0312(6) Uani 1 1 d . . . . .
C10 C 0.5527(2) 0.50084(18) 0.15725(10) 0.0334(6) Uani 1 1 d . . . . .
C41 C 0.3060(2) 0.78336(17) 0.49134(10) 0.0316(6) Uani 1 1 d . . . . .
H41 H 0.367267 0.822355 0.501257 0.038 Uiso 1 1 calc R . . . .
C6 C 0.5427(3) 0.26745(17) 0.27844(11) 0.0369(6) Uani 1 1 d . . . . .
H6 H 0.569134 0.229281 0.256119 0.044 Uiso 1 1 calc R . . . .
C42 C 0.2832(2) 0.73993(17) 0.54156(11) 0.0321(6) Uani 1 1 d . . . . .
C44 C 0.2437(3) 0.61764(19) 0.59102(11) 0.0388(7) Uani 1 1 d . . . . .
H44 H 0.238933 0.560044 0.593260 0.047 Uiso 1 1 calc R . . . .
C35 C 0.1239(3) 0.69253(19) 0.28392(11) 0.0373(6) Uani 1 1 d . . . . .
H35 H 0.188999 0.688865 0.269387 0.045 Uiso 1 1 calc R . . . .
C49 C 0.2052(2) 0.83403(17) 0.46682(10) 0.0327(6) Uani 1 1 d . . . . .
C8 C 0.5632(2) 0.38506(17) 0.21500(11) 0.0332(6) Uani 1 1 d . . . . .
C4 C 0.4719(3) 0.29946(17) 0.35800(11) 0.0364(6) Uani 1 1 d . . . . .
H4 H 0.448543 0.282870 0.389258 0.044 Uiso 1 1 calc R . . . .
C47 C 0.2628(3) 0.78858(19) 0.58456(11) 0.0390(7) Uani 1 1 d . . . . .
H47 H 0.270013 0.846082 0.582917 0.047 Uiso 1 1 calc R . . . .
C43 C 0.2744(3) 0.65448(18) 0.54636(11) 0.0360(6) Uani 1 1 d . . . . .
H43 H 0.289385 0.620700 0.518879 0.043 Uiso 1 1 calc R . . . .
C45 C 0.2202(3) 0.6671(2) 0.63224(11) 0.0387(7) Uani 1 1 d . . . . .
C27 C 0.1610(2) 0.50023(18) 0.37251(11) 0.0333(6) Uani 1 1 d . . . . .
C1 C 0.4143(3) 0.42925(19) 0.43139(11) 0.0377(6) Uani 1 1 d . . . . .
H1A H 0.396727 0.478698 0.449412 0.057 Uiso 1 1 calc GR . . . .
H1B H 0.478963 0.403607 0.450699 0.057 Uiso 1 1 calc GR . . . .
H1C H 0.353195 0.391183 0.428779 0.057 Uiso 1 1 calc GR . . . .
C39 C 0.0069(3) 0.64347(18) 0.34323(11) 0.0363(6) Uani 1 1 d . . . . .
H39 H -0.007663 0.606465 0.369177 0.044 Uiso 1 1 calc R . . . .
C11 C 0.6481(3) 0.54601(19) 0.15290(12) 0.0385(7) Uani 1 1 d . . . . .
C38 C -0.0722(2) 0.70372(19) 0.32527(12) 0.0392(7) Uani 1 1 d . . . . .
H38 H -0.137962 0.707050 0.339318 0.047 Uiso 1 1 calc R . . . .
C46 C 0.2324(3) 0.7531(2) 0.62905(12) 0.0420(7) Uani 1 1 d . . . . .
H46 H 0.219978 0.786628 0.657102 0.050 Uiso 1 1 calc R . . . .
C36 C 0.0467(3) 0.75295(19) 0.26555(12) 0.0394(7) Uani 1 1 d . . . . .
H36 H 0.060674 0.789754 0.239373 0.047 Uiso 1 1 calc R . . . .
C31 C 0.1176(3) 0.35216(19) 0.37118(13) 0.0433(7) Uani 1 1 d . . . . .
H31 H 0.111557 0.301726 0.353225 0.052 Uiso 1 1 calc R . . . .
C32 C 0.1499(3) 0.42444(19) 0.34662(12) 0.0395(7) Uani 1 1 d . . . . .
H32 H 0.164257 0.421234 0.312091 0.047 Uiso 1 1 calc R . . . .
C15 C 0.4637(3) 0.49523(19) 0.11598(11) 0.0382(7) Uani 1 1 d . . . . .
C56 C 0.6015(2) 0.6017(2) 0.43232(11) 0.0387(7) Uani 1 1 d . . . . .
H56A H 0.646518 0.639189 0.455510 0.058 Uiso 1 1 calc GR . . . .
H56B H 0.627568 0.600231 0.398862 0.058 Uiso 1 1 calc GR . . . .
H56C H 0.605761 0.546965 0.447438 0.058 Uiso 1 1 calc GR . . . .
C5 C 0.5085(3) 0.24147(18) 0.32474(12) 0.0411(7) Uani 1 1 d . . . . .
H5 H 0.510016 0.185286 0.333482 0.049 Uiso 1 1 calc R . . . .
C13 C 0.5632(3) 0.5869(2) 0.06563(12) 0.0476(8) Uani 1 1 d . . . . .
H13 H 0.565926 0.617377 0.035030 0.057 Uiso 1 1 calc R . . . .
C55 C 0.2165(3) 0.9054(2) 0.43879(12) 0.0415(7) Uani 1 1 d . . . . .
H55 H 0.286835 0.926677 0.437677 0.050 Uiso 1 1 calc R . . . .
C28 C 0.1371(3) 0.5021(2) 0.42421(12) 0.0399(7) Uani 1 1 d . . . . .
H28 H 0.143529 0.552243 0.442542 0.048 Uiso 1 1 calc R . . . .
C12 C 0.6506(3) 0.5900(2) 0.10598(13) 0.0462(8) Uani 1 1 d . . . . .
H12 H 0.712541 0.621687 0.102094 0.055 Uiso 1 1 calc R . . . .
C37 C -0.0513(3) 0.75833(19) 0.28629(12) 0.0389(7) Uani 1 1 d . . . . .
C50 C 0.0978(3) 0.8046(2) 0.46822(12) 0.0419(7) Uani 1 1 d . . . . .
H50 H 0.087924 0.757036 0.487641 0.050 Uiso 1 1 calc R . . . .
C14 C 0.4726(3) 0.5399(2) 0.06997(12) 0.0457(8) Uani 1 1 d . . . . .
H14 H 0.415210 0.537360 0.041763 0.055 Uiso 1 1 calc R . . . .
C29 C 0.1044(3) 0.4321(2) 0.44876(13) 0.0470(8) Uani 1 1 d . . . . .
H29 H 0.088830 0.435424 0.483083 0.056 Uiso 1 1 calc R . . . .
C16 C 0.3615(3) 0.4444(2) 0.11887(12) 0.0477(8) Uani 1 1 d . . . . .
H16A H 0.363174 0.425375 0.154850 0.057 Uiso 1 1 calc R . . . .
H16B H 0.297174 0.479998 0.110312 0.057 Uiso 1 1 calc R . . . .
C30 C 0.0948(3) 0.3568(2) 0.42219(14) 0.0471(8) Uani 1 1 d . . . . .
C9 C 0.6102(3) 0.3274(2) 0.17841(13) 0.0518(9) Uani 1 1 d . . . . .
H9A H 0.559146 0.282701 0.168618 0.078 Uiso 1 1 calc GR . . . .
H9B H 0.679152 0.305226 0.195705 0.078 Uiso 1 1 calc GR . . . .
H9C H 0.622449 0.357266 0.147407 0.078 Uiso 1 1 calc GR . . . .
C54 C 0.1239(3) 0.9469(2) 0.41176(14) 0.0499(8) Uani 1 1 d . . . . .
H54 H 0.132994 0.995610 0.393327 0.060 Uiso 1 1 calc R . . . .
C40 C -0.2232(3) 0.8289(2) 0.28566(15) 0.0507(8) Uani 1 1 d . . . . .
H40A H -0.263870 0.875242 0.268955 0.076 Uiso 1 1 calc GR . . . .
H40B H -0.206805 0.838751 0.322922 0.076 Uiso 1 1 calc GR . . . .
H40C H -0.266759 0.779215 0.279325 0.076 Uiso 1 1 calc GR . . . .
C51 C 0.0064(3) 0.8445(2) 0.44149(14) 0.0488(8) Uani 1 1 d . . . . .
H51 H -0.064178 0.823800 0.442846 0.059 Uiso 1 1 calc R . . . .
C52 C 0.0202(3) 0.9151(2) 0.41271(14) 0.0521(8) Uani 1 1 d . . . . .
C18 C 0.7451(3) 0.5430(2) 0.19641(13) 0.0493(8) Uani 1 1 d . . . . .
H18A H 0.785969 0.492182 0.192662 0.059 Uiso 1 1 calc R . . . .
H18B H 0.717041 0.539874 0.229756 0.059 Uiso 1 1 calc R . . . .
C48 C 0.1538(3) 0.5531(2) 0.67734(14) 0.0540(9) Uani 1 1 d . . . . .
H48A H 0.097759 0.543537 0.647508 0.081 Uiso 1 1 calc GR . . . .
H48B H 0.124258 0.541617 0.709199 0.081 Uiso 1 1 calc GR . . . .
H48C H 0.215819 0.517210 0.675241 0.081 Uiso 1 1 calc GR . . . .
C19 C 0.8247(4) 0.6149(3) 0.19900(16) 0.0679(11) Uani 1 1 d . . . . .
H19A H 0.856087 0.617426 0.166921 0.102 Uiso 1 1 calc GR . . . .
H19B H 0.882674 0.607343 0.228287 0.102 Uiso 1 1 calc GR . . . .
H19C H 0.786000 0.665789 0.203453 0.102 Uiso 1 1 calc GR . . . .
C33 C 0.0568(4) 0.2122(2) 0.42467(18) 0.0677(12) Uani 1 1 d . . . . .
H33A H 0.004339 0.215160 0.392856 0.102 Uiso 1 1 calc GR . . . .
H33B H 0.033452 0.170769 0.447583 0.102 Uiso 1 1 calc GR . . . .
H33C H 0.128266 0.197729 0.416219 0.102 Uiso 1 1 calc GR . . . .
C53 C -0.0646(4) 1.0127(3) 0.3489(2) 0.099(2) Uani 1 1 d . . . . .
H53A H -0.021450 0.991727 0.323486 0.149 Uiso 1 1 calc GR . . . .
H53B H -0.028037 1.059994 0.366534 0.149 Uiso 1 1 calc GR . . . .
H53C H -0.136431 1.028906 0.331397 0.149 Uiso 1 1 calc GR . . . .
C17 C 0.3482(5) 0.3703(3) 0.0829(2) 0.0946(18) Uani 1 1 d . . . . .
H17A H 0.330474 0.388706 0.047032 0.142 Uiso 1 1 calc GR . . . .
H17B H 0.289608 0.335638 0.091618 0.142 Uiso 1 1 calc GR . . . .
H17C H 0.416042 0.339224 0.087054 0.142 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 0.0181 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'
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'
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
Cl2 Co1 Cl1 114.92(3) . . ?
Cl2 Co1 N1 100.78(6) . . ?
Cl2 Co1 N3 92.90(6) . . ?
Cl1 Co1 N1 95.35(6) . . ?
Cl1 Co1 N3 102.44(7) . . ?
N2 Co1 Cl2 120.99(7) . . ?
N2 Co1 Cl1 124.09(7) . . ?
N2 Co1 N1 75.55(8) . . ?
N2 Co1 N3 74.97(8) . . ?
N1 Co1 N3 150.47(8) . . ?
C45 O3 C48 116.9(3) . . ?
C3 N2 Co1 119.76(18) . . ?
C3 N2 C7 120.2(2) . . ?
C7 N2 Co1 119.85(17) . . ?
C2 N1 Co1 112.96(17) . . ?
C2 N1 C20 118.6(2) . . ?
C20 N1 Co1 128.15(16) . . ?
C10 N3 Co1 124.78(17) . . ?
C8 N3 Co1 113.88(18) . . ?
C8 N3 C10 121.3(2) . . ?
C37 O2 C40 117.5(2) . . ?
C30 O1 C33 116.8(3) . . ?
C52 O4 C53 116.6(3) . . ?
N2 C3 C2 114.7(2) . . ?
N2 C3 C4 121.2(2) . . ?
C4 C3 C2 124.1(2) . . ?
C23 C22 C21 122.6(3) . . ?
C22 C21 C20 117.9(2) . . ?
C22 C21 C56 120.4(2) . . ?
C20 C21 C56 121.6(2) . . ?
N1 C2 C3 116.7(2) . . ?
N1 C2 C1 126.1(2) . . ?
C1 C2 C3 117.2(2) . . ?
N2 C7 C6 121.1(2) . . ?
N2 C7 C8 115.5(2) . . ?
C6 C7 C8 123.3(2) . . ?
C23 C24 C25 122.1(2) . . ?
C22 C23 C24 117.9(2) . . ?
C22 C23 C41 121.3(2) . . ?
C24 C23 C41 120.5(2) . . ?
C21 C20 N1 119.6(2) . . ?
C25 C20 N1 119.4(2) . . ?
C25 C20 C21 121.0(2) . . ?
C24 C25 C20 118.3(2) . . ?
C24 C25 C26 119.5(2) . . ?
C20 C25 C26 121.8(2) . . ?
C34 C26 C25 111.0(2) . . ?
C27 C26 C25 109.9(2) . . ?
C27 C26 C34 114.7(2) . . ?
C35 C34 C26 118.7(2) . . ?
C39 C34 C26 124.3(2) . . ?
C39 C34 C35 117.0(3) . . ?
C11 C10 N3 118.7(3) . . ?
C11 C10 C15 122.5(3) . . ?
C15 C10 N3 118.7(3) . . ?
C23 C41 C42 111.9(2) . . ?
C23 C41 C49 111.3(2) . . ?
C42 C41 C49 110.6(2) . . ?
C5 C6 C7 118.9(3) . . ?
C47 C42 C41 119.0(2) . . ?
C43 C42 C41 123.7(2) . . ?
C43 C42 C47 117.2(3) . . ?
C45 C44 C43 119.7(3) . . ?
C36 C35 C34 121.6(3) . . ?
C55 C49 C41 121.5(3) . . ?
C55 C49 C50 117.6(3) . . ?
C50 C49 C41 120.6(3) . . ?
N3 C8 C7 115.6(2) . . ?
N3 C8 C9 125.9(3) . . ?
C7 C8 C9 118.4(2) . . ?
C3 C4 C5 118.9(3) . . ?
C46 C47 C42 121.5(3) . . ?
C42 C43 C44 122.0(3) . . ?
O3 C45 C44 124.6(3) . . ?
O3 C45 C46 116.2(3) . . ?
C44 C45 C46 119.2(3) . . ?
C32 C27 C26 120.1(3) . . ?
C32 C27 C28 117.0(3) . . ?
C28 C27 C26 122.8(3) . . ?
C34 C39 C38 122.4(3) . . ?
C10 C11 C12 117.3(3) . . ?
C10 C11 C18 120.0(3) . . ?
C12 C11 C18 122.6(3) . . ?
C37 C38 C39 119.0(3) . . ?
C47 C46 C45 120.3(3) . . ?
C37 C36 C35 119.8(3) . . ?
C30 C31 C32 119.4(3) . . ?
C27 C32 C31 121.7(3) . . ?
C10 C15 C16 123.6(3) . . ?
C14 C15 C10 117.0(3) . . ?
C14 C15 C16 119.4(3) . . ?
C6 C5 C4 119.6(3) . . ?
C14 C13 C12 120.6(3) . . ?
C49 C55 C54 121.4(3) . . ?
C29 C28 C27 122.1(3) . . ?
C13 C12 C11 121.1(3) . . ?
O2 C37 C38 124.5(3) . . ?
O2 C37 C36 115.3(3) . . ?
C38 C37 C36 120.2(3) . . ?
C51 C50 C49 121.5(3) . . ?
C13 C14 C15 121.5(3) . . ?
C28 C29 C30 119.8(3) . . ?
C17 C16 C15 114.5(3) . . ?
O1 C30 C31 124.3(3) . . ?
O1 C30 C29 115.7(3) . . ?
C31 C30 C29 119.9(3) . . ?
C52 C54 C55 119.5(3) . . ?
C50 C51 C52 119.7(3) . . ?
C54 C52 O4 124.6(3) . . ?
C54 C52 C51 120.2(3) . . ?
C51 C52 O4 115.2(3) . . ?
C11 C18 C19 116.2(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl2 2.2484(8) . ?
Co1 Cl1 2.2529(8) . ?
Co1 N2 2.030(2) . ?
Co1 N1 2.266(2) . ?
Co1 N3 2.274(2) . ?
O3 C45 1.360(3) . ?
O3 C48 1.426(4) . ?
N2 C3 1.341(3) . ?
N2 C7 1.343(3) . ?
N1 C2 1.281(3) . ?
N1 C20 1.441(3) . ?
N3 C10 1.441(3) . ?
N3 C8 1.277(4) . ?
O2 C37 1.377(4) . ?
O2 C40 1.413(4) . ?
O1 C30 1.378(4) . ?
O1 C33 1.407(4) . ?
O4 C52 1.381(4) . ?
O4 C53 1.424(5) . ?
C3 C2 1.498(4) . ?
C3 C4 1.382(4) . ?
C22 C21 1.393(4) . ?
C22 C23 1.387(4) . ?
C21 C20 1.408(4) . ?
C21 C56 1.510(4) . ?
C2 C1 1.497(4) . ?
C7 C6 1.383(4) . ?
C7 C8 1.493(4) . ?
C24 C23 1.387(4) . ?
C24 C25 1.399(4) . ?
C23 C41 1.524(4) . ?
C20 C25 1.400(4) . ?
C25 C26 1.529(4) . ?
C26 C34 1.528(4) . ?
C26 C27 1.519(4) . ?
C34 C35 1.401(4) . ?
C34 C39 1.382(4) . ?
C10 C11 1.392(4) . ?
C10 C15 1.402(4) . ?
C41 C42 1.528(4) . ?
C41 C49 1.530(4) . ?
C6 C5 1.382(4) . ?
C42 C47 1.405(4) . ?
C42 C43 1.385(4) . ?
C44 C43 1.390(4) . ?
C44 C45 1.387(4) . ?
C35 C36 1.386(4) . ?
C49 C55 1.372(4) . ?
C49 C50 1.401(4) . ?
C8 C9 1.494(4) . ?
C4 C5 1.382(4) . ?
C47 C46 1.376(4) . ?
C45 C46 1.394(5) . ?
C27 C32 1.385(4) . ?
C27 C28 1.401(4) . ?
C39 C38 1.397(4) . ?
C11 C12 1.400(4) . ?
C11 C18 1.502(5) . ?
C38 C37 1.383(4) . ?
C36 C37 1.384(4) . ?
C31 C32 1.407(4) . ?
C31 C30 1.380(5) . ?
C15 C14 1.400(4) . ?
C15 C16 1.504(5) . ?
C13 C12 1.373(5) . ?
C13 C14 1.358(5) . ?
C55 C54 1.403(5) . ?
C28 C29 1.378(4) . ?
C50 C51 1.377(5) . ?
C29 C30 1.386(5) . ?
C16 C17 1.501(5) . ?
C54 C52 1.370(5) . ?
C51 C52 1.379(5) . ?
C18 C19 1.504(5) . ?
