#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:10:41 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256047 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/82/1558264.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_1558264
loop_
_publ_author_name
'Xu, Li-Ping'
'Liu, Elaine E. L.-N.'
'Bacsa, John'
'MacBeth, Cora E.'
'Musaev, Djamaladdin G.'
_publ_section_title
;
 Mechanistic details of the cobalt-mediated dehydrogenative dimerization
 of aminoquinoline-directed benzamides.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              6085
_journal_page_last               6096
_journal_paper_doi               10.1039/d0sc02066d
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C51 H37 Co N6 O3, 2(C H2 Cl2)'
_chemical_formula_sum            'C53 H41 Cl4 Co N6 O3'
_chemical_formula_weight         1010.65
_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             2018-06-08
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2018.05.31 svn.r3508 for OlexSys, GUI svn.r5510)
;
_audit_update_record
;
2018-08-14 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.514(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6863(7)
_cell_length_b                   20.5971(8)
_cell_length_c                   19.6222(9)
_cell_measurement_reflns_used    5575
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      70.8840
_cell_measurement_theta_min      3.1350
_cell_volume                     4528.3(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 HyPix
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00   8.00   0.50   10.00    --   11.35  95.00 -89.00   50
  2  ω      0.00  81.00   0.50   10.00    --   11.35  77.00 -60.00  162
  3  ω     59.00 119.00   0.50   15.00    --  107.75 -45.00 -90.00  120
  4  ω     41.00  67.00   0.50   15.00    --  107.75 -95.00  60.00   52
  5  ω     43.00 100.00   0.50   15.00    --  107.75 -95.00 160.00  114
  6  ω    101.00 155.00   0.50   15.00    --  107.75  15.00 120.00  108
  7  ω    123.00 160.00   0.50   15.00    --  107.75 107.00   0.00   74
  8  ω    147.00 177.00   0.50   15.00    --  107.75 125.00   0.00   60
  9  ω     93.00 120.00   0.50   15.00    --  107.75 125.00   0.00   54
 10  ω    -98.00 -73.00   0.50   15.00    --  -86.25 -34.00  -6.00   50
 11  ω   -150.00-113.00   0.50   15.00    --  -86.25 -34.00  -6.00   74
 12  ω   -154.00 -75.00   0.50   15.00    --  -86.25 -30.00  90.00  158
 13  ω    -81.00 -47.00   0.50   10.00    --  -11.35-178.00-150.00   68
 14  ω    106.00 148.00   0.50   15.00    --  107.75   0.00-180.00   84
 15  ω     -1.00  36.00   0.50   10.00    --   11.35  38.00-120.00   74
 16  ω      9.00  35.00   0.50   10.00    --   11.35 -99.00 -60.00   52
 17  ω     94.00 120.00   0.50   15.00    --  107.75-125.00-180.00   52
 18  ω     95.00 121.00   0.50   15.00    --  107.75 -45.00 -30.00   52
 19  ω     37.00  69.00   0.50   15.00    --  107.75 -45.00 -30.00   64
 20  ω     76.00 102.00   0.50   15.00    --  107.75 -95.00 -60.00   52
 21  ω     36.00  66.00   0.50   15.00    --  107.75 -95.00 -60.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1252205000
_diffrn_orient_matrix_UB_12      -0.0088057000
_diffrn_orient_matrix_UB_13      0.0524721000
_diffrn_orient_matrix_UB_21      0.0438194000
_diffrn_orient_matrix_UB_22      -0.0309193000
_diffrn_orient_matrix_UB_23      -0.0594814000
_diffrn_orient_matrix_UB_31      0.0364716000
_diffrn_orient_matrix_UB_32      0.0675249000
_diffrn_orient_matrix_UB_33      -0.0203532000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20126
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        65.089
_diffrn_reflns_theta_max         65.089
_diffrn_reflns_theta_min         3.181
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.574
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.219
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of DCM and hexane  by solvent layering'
_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         7447
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0670
_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)+(0.1289P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.1965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5504
_reflns_number_total             7447
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02066d2.cif
_cod_data_source_block           el-1-068
_cod_depositor_comments
;Adding full bibliography for 1558259--1558265.cif.

 Adding full bibliography for 1558259--1558265.cif.
;
_cod_database_code               1558264
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C212  H164  Cl16  Co4  N24  O12  '
_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 95.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.29
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 Cl3S, Cl4S, Cl5S, C2S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(Cl3S)=Sof(H2SA)=Sof(H2SB)=1-FVAR(1)
 Sof(Cl5S)=Sof(H2SC)=Sof(H2SD)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C2S(H2SC,H2SD)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C30(H30),
  C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
 C41(H41), C47(H47), C48(H48), C49(H49)
4.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C), C51(H51A,H51B,H51C)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a loop with paratone oil'
_olex2_submission_original_sample_id EL-01-068
_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 3.093
_oxdiff_exptl_absorpt_empirical_full_min 0.555
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 0.69909(6) 0.28981(3) 0.73947(3) 0.0277(2) Uani 1 1 d . . . . .
O1 O 0.7623(3) 0.18797(14) 0.62671(14) 0.0348(7) Uani 1 1 d . . . . .
N1 N 0.7731(3) 0.28635(15) 0.84178(17) 0.0297(8) Uani 1 1 d . . . . .
N2 N 0.8319(3) 0.22989(16) 0.73815(17) 0.0287(8) Uani 1 1 d . . . . .
C1 C 0.7301(4) 0.31189(19) 0.8919(2) 0.0295(9) Uani 1 1 d . . . . .
H1 H 0.661614 0.337332 0.878240 0.035 Uiso 1 1 calc R . . . .
C2 C 0.7848(4) 0.3016(2) 0.9644(2) 0.0326(10) Uani 1 1 d . . . . .
H2 H 0.751977 0.319369 0.998211 0.039 Uiso 1 1 calc R . . . .
C3 C 0.8862(4) 0.2655(2) 0.9850(2) 0.0340(10) Uani 1 1 d . . . . .
H3 H 0.922992 0.258552 1.033109 0.041 Uiso 1 1 calc R . . . .
C4 C 0.9356(4) 0.23865(19) 0.9336(2) 0.0319(10) Uani 1 1 d . . . . .
C5 C 1.0415(4) 0.2024(2) 0.9507(2) 0.0374(11) Uani 1 1 d . . . . .
H5 H 1.084708 0.195986 0.997873 0.045 Uiso 1 1 calc R . . . .
C6 C 1.0804(4) 0.1767(2) 0.8970(2) 0.0376(10) Uani 1 1 d . . . . .
H6 H 1.151331 0.153237 0.908306 0.045 Uiso 1 1 calc R . . . .
C7 C 1.0160(4) 0.1847(2) 0.8250(2) 0.0350(10) Uani 1 1 d . . . . .
H7 H 1.043457 0.164838 0.790041 0.042 Uiso 1 1 calc R . . . .
C8 C 0.9128(4) 0.22141(19) 0.8053(2) 0.0300(9) Uani 1 1 d . . . . .
C9 C 0.8732(4) 0.24964(19) 0.8610(2) 0.0279(9) Uani 1 1 d . . . . .
C10 C 0.8477(4) 0.20308(19) 0.6774(2) 0.0302(9) Uani 1 1 d . . . . .
C11 C 0.9708(4) 0.1966(2) 0.6687(2) 0.0330(10) Uani 1 1 d . . . . .
C12 C 1.0081(4) 0.1374(2) 0.6458(2) 0.0397(11) Uani 1 1 d . . . . .
C13 C 1.1157(4) 0.1372(3) 0.6296(2) 0.0444(12) Uani 1 1 d . . . . .
H13 H 1.142681 0.098460 0.615321 0.053 Uiso 1 1 calc R . . . .
C14 C 1.1851(5) 0.1927(3) 0.6338(2) 0.0472(12) Uani 1 1 d . . . . .
H14 H 1.255855 0.191132 0.621097 0.057 Uiso 1 1 calc R . . . .
C15 C 1.1478(4) 0.2504(2) 0.6571(2) 0.0424(11) Uani 1 1 d . . . . .
H15 H 1.193211 0.287908 0.660039 0.051 Uiso 1 1 calc R . . . .
C16 C 1.0433(4) 0.2514(2) 0.6757(2) 0.0359(10) Uani 1 1 d . . . . .
H16 H 1.020191 0.289614 0.693373 0.043 Uiso 1 1 calc R . . . .
C17 C 0.9349(5) 0.0769(2) 0.6408(2) 0.0484(13) Uani 1 1 d . . . . .
H17A H 0.905963 0.073567 0.681813 0.073 Uiso 1 1 calc GR . . . .
H17B H 0.983288 0.039699 0.638604 0.073 Uiso 1 1 calc GR . . . .
H17C H 0.868437 0.078541 0.598672 0.073 Uiso 1 1 calc GR . . . .
Cl1S Cl 0.13683(13) 0.43127(8) 0.58294(8) 0.0682(4) Uani 1 1 d . . . . .
Cl2S Cl 0.12950(14) 0.54730(7) 0.66607(8) 0.0651(4) Uani 1 1 d . . . . .
C1S C 0.1779(5) 0.4648(3) 0.6698(3) 0.0547(14) Uani 1 1 d . . . . .
H1SA H 0.263908 0.462761 0.689786 0.066 Uiso 1 1 calc R . . . .
H1SB H 0.141585 0.439972 0.700143 0.066 Uiso 1 1 calc R . . . .
Cl3S Cl 0.5991(2) 0.01988(10) 0.60605(11) 0.0707(8) Uani 0.696(4) 1 d . U P A 1
Cl4S Cl 0.39867(15) 0.10423(7) 0.54094(10) 0.0807(5) Uani 1 1 d . U . . .
Cl5S Cl 0.5457(6) 0.0798(3) 0.4650(3) 0.084(2) Uani 0.304(4) 1 d . U P A 2
C2S C 0.5490(5) 0.0863(3) 0.5490(3) 0.0603(15) Uani 1 1 d . U . . .
H2SA H 0.597759 0.124028 0.567395 0.072 Uiso 0.696(4) 1 calc R . P A 1
H2SB H 0.557951 0.076498 0.502418 0.072 Uiso 0.696(4) 1 calc R . P A 1
H2SC H 0.601441 0.121151 0.572406 0.072 Uiso 0.304(4) 1 calc R . P A 2
H2SD H 0.573680 0.046070 0.574589 0.072 Uiso 0.304(4) 1 calc R . P A 2
O2 O 1.0021(3) 0.39444(14) 0.75124(16) 0.0389(7) Uani 1 1 d . . . . .
O3 O 0.4553(3) 0.43590(14) 0.75853(17) 0.0437(8) Uani 1 1 d . . . . .
N3 N 0.6242(3) 0.29309(16) 0.63854(18) 0.0318(8) Uani 1 1 d . . . . .
N4 N 0.8089(3) 0.35553(16) 0.71761(17) 0.0302(8) Uani 1 1 d . . . . .
N5 N 0.6008(3) 0.21774(16) 0.75210(17) 0.0312(8) Uani 1 1 d . . . . .
N6 N 0.5627(3) 0.34235(16) 0.75290(16) 0.0287(8) Uani 1 1 d . . . . .
C18 C 0.5240(4) 0.2652(2) 0.6026(2) 0.0354(10) Uani 1 1 d . . . . .
H18 H 0.480691 0.241978 0.627556 0.042 Uiso 1 1 calc R . . . .
C19 C 0.4794(4) 0.2689(2) 0.5284(2) 0.0409(11) Uani 1 1 d . . . . .
H19 H 0.407591 0.249078 0.504866 0.049 Uiso 1 1 calc R . . . .
C20 C 0.5432(5) 0.3022(2) 0.4911(2) 0.0429(12) Uani 1 1 d . . . . .
H20 H 0.515870 0.304123 0.441742 0.051 Uiso 1 1 calc R . . . .
C21 C 0.6508(4) 0.3335(2) 0.5276(2) 0.0363(10) Uani 1 1 d . . . . .
C22 C 0.7202(5) 0.3699(2) 0.4933(2) 0.0430(12) Uani 1 1 d . . . . .
H22 H 0.696264 0.374751 0.444173 0.052 Uiso 1 1 calc R . . . .
C23 C 0.8237(5) 0.3981(2) 0.5337(2) 0.0433(12) Uani 1 1 d . . . . .
H23 H 0.870265 0.421703 0.511144 0.052 Uiso 1 1 calc R . . . .
C24 C 0.8614(4) 0.3924(2) 0.6083(2) 0.0381(11) Uani 1 1 d . . . . .
H24 H 0.932212 0.412032 0.633902 0.046 Uiso 1 1 calc R . . . .
C25 C 0.7942(4) 0.3578(2) 0.6443(2) 0.0328(10) Uani 1 1 d . . . . .
C26 C 0.6890(4) 0.32772(19) 0.6022(2) 0.0311(9) Uani 1 1 d . . . . .
C27 C 0.9056(4) 0.38558(19) 0.7633(2) 0.0312(9) Uani 1 1 d . . . . .
C28 C 0.8818(4) 0.41488(19) 0.8279(2) 0.0320(10) Uani 1 1 d . . . . .
C29 C 0.9604(4) 0.4082(2) 0.8968(2) 0.0354(10) Uani 1 1 d . . . . .
C30 C 0.9244(4) 0.4355(2) 0.9524(2) 0.0361(10) Uani 1 1 d . . . . .
H30 H 0.972897 0.430483 0.998743 0.043 Uiso 1 1 calc R . . . .
C31 C 0.8191(4) 0.4697(2) 0.9408(2) 0.0385(11) Uani 1 1 d . . . . .
H31 H 0.796538 0.485679 0.979361 0.046 Uiso 1 1 calc R . . . .
C32 C 0.7462(4) 0.4805(2) 0.8723(2) 0.0375(10) Uani 1 1 d . . . . .
H32 H 0.676847 0.504977 0.864644 0.045 Uiso 1 1 calc R . . . .
C33 C 0.7793(4) 0.45390(19) 0.8154(2) 0.0305(9) Uani 1 1 d . . . . .
C34 C 1.0769(4) 0.3744(2) 0.9109(2) 0.0424(11) Uani 1 1 d . . . . .
H34A H 1.067604 0.335898 0.882293 0.064 Uiso 1 1 calc GR . . . .
H34B H 1.104467 0.362757 0.960261 0.064 Uiso 1 1 calc GR . . . .
H34C H 1.133890 0.402696 0.899340 0.064 Uiso 1 1 calc GR . . . .
C35 C 0.6208(4) 0.1551(2) 0.7434(2) 0.0356(10) Uani 1 1 d . . . . .
H35 H 0.685356 0.143350 0.727199 0.043 Uiso 1 1 calc R . . . .
C36 C 0.5481(4) 0.1065(2) 0.7577(2) 0.0379(11) Uani 1 1 d . . . . .
H36 H 0.563748 0.063192 0.750455 0.045 Uiso 1 1 calc R . . . .
C37 C 0.4540(4) 0.1225(2) 0.7825(2) 0.0388(11) Uani 1 1 d . . . . .
H37 H 0.405960 0.090254 0.792933 0.047 Uiso 1 1 calc R . . . .
C38 C 0.4302(4) 0.1887(2) 0.7920(2) 0.0356(10) Uani 1 1 d . . . . .
C39 C 0.3358(4) 0.2100(2) 0.8182(2) 0.0390(11) Uani 1 1 d . . . . .
H39 H 0.284780 0.179993 0.829710 0.047 Uiso 1 1 calc R . . . .
C40 C 0.3203(4) 0.2746(2) 0.8264(2) 0.0417(11) Uani 1 1 d . . . . .
H40 H 0.260502 0.288215 0.845853 0.050 Uiso 1 1 calc R . . . .
C41 C 0.3926(4) 0.3222(2) 0.8061(2) 0.0370(10) Uani 1 1 d . . . . .
H41 H 0.377857 0.365976 0.811348 0.044 Uiso 1 1 calc R . . . .
C42 C 0.4848(4) 0.3039(2) 0.7786(2) 0.0305(9) Uani 1 1 d . . . . .
C43 C 0.5051(4) 0.2352(2) 0.7743(2) 0.0314(9) Uani 1 1 d . . . . .
C44 C 0.5369(4) 0.4078(2) 0.7421(2) 0.0328(10) Uani 1 1 d . . . . .
C45 C 0.6058(4) 0.44705(19) 0.7037(2) 0.0318(10) Uani 1 1 d . . . . .
C46 C 0.5543(4) 0.4624(2) 0.6320(2) 0.0373(10) Uani 1 1 d . . . . .
C47 C 0.6187(5) 0.5029(2) 0.5983(2) 0.0447(12) Uani 1 1 d . . . . .
H47 H 0.585388 0.513555 0.550670 0.054 Uiso 1 1 calc R . . . .
C48 C 0.7285(4) 0.5269(2) 0.6334(2) 0.0390(11) Uani 1 1 d . . . . .
H48 H 0.769637 0.552974 0.609629 0.047 Uiso 1 1 calc R . . . .
C49 C 0.7784(4) 0.5121(2) 0.7045(2) 0.0349(10) Uani 1 1 d . . . . .
H49 H 0.852828 0.528882 0.728652 0.042 Uiso 1 1 calc R . . . .
C50 C 0.7177(4) 0.47231(19) 0.7401(2) 0.0305(10) Uani 1 1 d . . . . .
C51 C 0.4349(4) 0.4364(2) 0.5918(2) 0.0482(12) Uani 1 1 d . . . . .
H51A H 0.440596 0.416117 0.548790 0.072 Uiso 1 1 calc GR . . . .
H51B H 0.378291 0.471313 0.580199 0.072 Uiso 1 1 calc GR . . . .
H51C H 0.409173 0.404995 0.620442 0.072 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 5 -1 0.0548
1 2 -5 0.1779
1 5 5 0.1620
-1 -5 0 0.0550
1 5 0 0.0550
-1 0 5 0.2306
-1 -5 2 0.1010
-5 2 1 0.0305
4 3 -12 0.1794
0 -1 0 0.0623
7 2 0 0.0350
7 0 -1 0.0453
-7 0 1 0.0453
-1 0 0 0.0407
1 0 0 0.0407
3 -5 0 0.0596
1 -1 0 0.0426
-1 1 0 0.0426
0 1 0 0.0525
1 3 5 0.1732
-1 -5 1 0.0821
1 5 5 0.1500
-1 -1 0 0.0391
1 1 0 0.0391
-4 5 -2 0.0620
-1 5 0 0.0471
5 2 -4 0.0935
-1 -9 2 0.0800
-1 3 5 0.1876
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 N2 82.61(14) . . ?
N1 Co1 N4 97.02(14) . . ?
N1 Co1 N6 91.19(14) . . ?
N2 Co1 N4 82.33(14) . . ?
N2 Co1 N6 171.53(13) . . ?
N3 Co1 N1 179.34(15) . . ?
N3 Co1 N2 97.85(14) . . ?
N3 Co1 N4 83.51(14) . . ?
N3 Co1 N5 92.63(14) . . ?
N3 Co1 N6 88.31(14) . . ?
N4 Co1 N6 104.24(14) . . ?
N5 Co1 N1 86.88(14) . . ?
N5 Co1 N2 91.10(15) . . ?
N5 Co1 N4 171.84(14) . . ?
N5 Co1 N6 82.78(14) . . ?
C1 N1 Co1 126.6(3) . . ?
C1 N1 C9 119.5(4) . . ?
C9 N1 Co1 113.7(3) . . ?
C8 N2 Co1 112.8(3) . . ?
C10 N2 Co1 124.0(3) . . ?
C10 N2 C8 123.1(4) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.1(4) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C9 117.2(4) . . ?
C5 C4 C3 123.5(4) . . ?
C5 C4 C9 119.3(4) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(4) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.3(4) . . ?
C8 C7 H7 119.4 . . ?
N2 C8 C9 113.0(4) . . ?
C7 C8 N2 129.4(4) . . ?
C7 C8 C9 117.1(4) . . ?
N1 C9 C4 121.6(4) . . ?
N1 C9 C8 117.2(4) . . ?
C4 C9 C8 121.2(4) . . ?
O1 C10 N2 121.7(4) . . ?
O1 C10 C11 117.9(4) . . ?
N2 C10 C11 120.3(4) . . ?
C12 C11 C10 120.4(4) . . ?
C16 C11 C10 119.4(4) . . ?
C16 C11 C12 119.8(4) . . ?
C11 C12 C17 121.2(4) . . ?
C13 C12 C11 117.4(5) . . ?
C13 C12 C17 121.4(4) . . ?
C12 C13 H13 118.7 . . ?
C12 C13 C14 122.5(4) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(5) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(5) . . ?
C16 C15 H15 120.4 . . ?
C11 C16 H16 119.2 . . ?
C15 C16 C11 121.5(4) . . ?
C15 C16 H16 119.2 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Cl1S C1S Cl2S 109.6(3) . . ?
Cl1S C1S H1SA 109.8 . . ?
Cl1S C1S H1SB 109.8 . . ?
Cl2S C1S H1SA 109.8 . . ?
Cl2S C1S H1SB 109.8 . . ?
H1SA C1S H1SB 108.2 . . ?
Cl3S C2S H2SA 109.4 . . ?
Cl3S C2S H2SB 109.4 . . ?
Cl4S C2S Cl3S 111.3(3) . . ?
Cl4S C2S H2SA 109.4 . . ?
Cl4S C2S H2SB 109.4 . . ?
Cl4S C2S H2SC 111.6 . . ?
Cl4S C2S H2SD 111.6 . . ?
Cl5S C2S Cl4S 100.9(4) . . ?
Cl5S C2S H2SC 111.6 . . ?
Cl5S C2S H2SD 111.6 . . ?
H2SA C2S H2SB 108.0 . . ?
H2SC C2S H2SD 109.4 . . ?
C18 N3 Co1 127.7(3) . . ?
C18 N3 C26 119.1(4) . . ?
C26 N3 Co1 113.2(3) . . ?
C25 N4 Co1 110.2(3) . . ?
C27 N4 Co1 128.7(3) . . ?
C27 N4 C25 119.5(4) . . ?
C35 N5 Co1 126.5(3) . . ?
C35 N5 C43 119.2(4) . . ?
C43 N5 Co1 114.2(3) . . ?
C42 N6 Co1 111.3(3) . . ?
C44 N6 Co1 130.7(3) . . ?
C44 N6 C42 117.9(4) . . ?
N3 C18 H18 118.5 . . ?
N3 C18 C19 122.9(4) . . ?
C19 C18 H18 118.5 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.0(4) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(4) . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 123.4(4) . . ?
C22 C21 C26 119.1(4) . . ?
C26 C21 C20 117.5(4) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(4) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.9(4) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
N4 C25 C26 114.6(4) . . ?
C24 C25 N4 128.1(4) . . ?
C24 C25 C26 116.8(4) . . ?
N3 C26 C21 121.5(4) . . ?
N3 C26 C25 116.1(4) . . ?
C21 C26 C25 122.3(4) . . ?
O2 C27 N4 124.8(4) . . ?
O2 C27 C28 120.3(4) . . ?
N4 C27 C28 114.6(4) . . ?
C29 C28 C27 123.0(4) . . ?
C33 C28 C27 115.9(4) . . ?
C33 C28 C29 121.0(4) . . ?
C28 C29 C34 122.6(4) . . ?
C30 C29 C28 116.9(4) . . ?
C30 C29 C34 120.5(4) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.0(4) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(4) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.7 . . ?
C31 C32 C33 118.6(4) . . ?
C33 C32 H32 120.7 . . ?
C28 C33 C50 117.7(4) . . ?
C32 C33 C28 120.1(4) . . ?
C32 C33 C50 121.7(4) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 H35 119.0 . . ?
N5 C35 C36 122.1(4) . . ?
C36 C35 H35 119.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.9(4) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.3(4) . . ?
C38 C37 H37 120.4 . . ?
C39 C38 C37 123.4(4) . . ?
C43 C38 C37 117.6(4) . . ?
C43 C38 C39 119.0(4) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.4(4) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 118.9 . . ?
C39 C40 C41 122.1(5) . . ?
C41 C40 H40 118.9 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.7(4) . . ?
C42 C41 H41 119.6 . . ?
N6 C42 C43 113.5(4) . . ?
C41 C42 N6 129.9(4) . . ?
C41 C42 C43 116.6(4) . . ?
N5 C43 C38 121.7(4) . . ?
N5 C43 C42 116.3(4) . . ?
C38 C43 C42 122.0(4) . . ?
O3 C44 N6 124.7(4) . . ?
O3 C44 C45 116.5(4) . . ?
N6 C44 C45 118.7(4) . . ?
C46 C45 C44 119.5(4) . . ?
C50 C45 C44 120.3(4) . . ?
C50 C45 C46 120.1(4) . . ?
C45 C46 C47 118.2(4) . . ?
C45 C46 C51 121.3(4) . . ?
C47 C46 C51 120.5(4) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 C46 121.8(4) . . ?
C48 C47 H47 119.1 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.7(4) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.3(4) . . ?
C50 C49 H49 119.8 . . ?
C45 C50 C33 121.9(4) . . ?
C49 C50 C33 118.2(4) . . ?
C49 C50 C45 119.8(4) . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 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 N1 1.948(3) . ?
Co1 N2 1.988(3) . ?
Co1 N3 1.925(3) . ?
Co1 N4 1.994(3) . ?
Co1 N5 1.936(4) . ?
Co1 N6 2.005(3) . ?
O1 C10 1.232(5) . ?
N1 C1 1.333(5) . ?
N1 C9 1.354(5) . ?
N2 C8 1.397(5) . ?
N2 C10 1.373(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.401(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.359(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.410(6) . ?
C4 C5 1.402(6) . ?
C4 C9 1.423(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.368(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.409(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(6) . ?
C8 C9 1.426(6) . ?
C10 C11 1.502(6) . ?
C11 C12 1.410(6) . ?
C11 C16 1.396(6) . ?
C12 C13 1.382(7) . ?
C12 C17 1.499(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(6) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
Cl1S C1S 1.774(5) . ?
Cl2S C1S 1.786(6) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
Cl3S C2S 1.760(6) . ?
Cl4S C2S 1.758(6) . ?
Cl5S C2S 1.642(7) . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?
C2S H2SC 0.9700 . ?
C2S H2SD 0.9700 . ?
O2 C27 1.230(5) . ?
O3 C44 1.234(5) . ?
N3 C18 1.315(5) . ?
N3 C26 1.377(5) . ?
N4 C25 1.401(5) . ?
N4 C27 1.375(5) . ?
N5 C35 1.332(5) . ?
N5 C43 1.359(6) . ?
N6 C42 1.404(5) . ?
N6 C44 1.384(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.403(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.367(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.414(6) . ?
C21 C22 1.408(7) . ?
C21 C26 1.409(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.409(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(6) . ?
C25 C26 1.414(6) . ?
C27 C28 1.499(6) . ?
C28 C29 1.409(6) . ?
C28 C33 1.404(6) . ?
C29 C30 1.395(6) . ?
C29 C34 1.483(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.379(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.395(6) . ?
C33 C50 1.496(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35 0.9300 . ?
C35 C36 1.391(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.362(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.416(6) . ?
C38 C39 1.412(7) . ?
C38 C43 1.406(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.360(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.421(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.388(6) . ?
C42 C43 1.440(6) . ?
C44 C45 1.489(6) . ?
C45 C46 1.400(6) . ?
C45 C50 1.400(6) . ?
C46 C47 1.407(6) . ?
C46 C51 1.494(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.365(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.384(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.396(6) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 O1 0.93 2.49 3.276(5) 141.8 4_566 yes
C16 H16 O2 0.93 2.48 3.393(5) 168.5 . yes
C1S H1SA O3 0.97 2.33 3.269(6) 163.6 . yes
C1S H1SB O2 0.97 2.34 3.278(6) 162.7 1_455 yes
C2S H2SC O1 0.97 2.33 3.281(6) 166.6 . yes
C35 H35 O1 0.93 2.56 3.255(5) 131.8 . yes
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.9250 5.0453 -1.0972 -0.5935 -0.2627 0.2199
1.0572 1.9797 -5.0067 -0.1478 0.2829 0.2741
0.9715 5.0057 5.0214 0.3411 -0.4109 0.2712
-1.0240 -4.9941 -0.0023 -0.0844 0.1097 -0.3745
1.0240 4.9941 0.0023 0.0844 -0.1097 0.3745
-1.0443 0.0222 4.9999 0.1314 -0.3439 -0.1384
-1.0450 -4.9895 2.0053 0.0183 -0.0108 -0.4158
-4.9572 2.0578 0.9014 -0.5916 -0.3345 -0.0602
4.1067 2.9336 -11.9569 -0.1390 0.8005 0.5912
-0.0066 -1.0002 0.0037 0.0082 0.0304 -0.0679
6.9623 1.9027 0.1661 0.8638 0.2364 0.3790
6.9588 -0.0987 -0.8302 0.8287 0.3574 0.2640
-6.9588 0.0987 0.8302 -0.8287 -0.3574 -0.2640
-0.9927 0.0140 -0.0248 -0.1257 -0.0425 -0.0348
0.9927 -0.0140 0.0248 0.1257 0.0425 0.0348
2.9454 -5.0430 0.0930 0.4181 0.2795 -0.2350
0.9862 -1.0142 0.0285 0.1339 0.0729 -0.0331
-0.9862 1.0142 -0.0285 -0.1339 -0.0729 0.0331
0.0066 1.0002 -0.0037 -0.0082 -0.0304 0.0679
0.9640 2.9914 5.0323 0.3584 -0.3496 0.1347
-1.0352 -4.9862 0.9975 -0.0334 0.0495 -0.3947
0.9772 4.9918 5.0249 0.3421 -0.4104 0.2704
-0.9993 -0.9863 -0.0211 -0.1176 -0.0120 -0.1026
0.9993 0.9863 0.0211 0.1176 0.0120 0.1026
-3.9188 5.0551 -2.1253 -0.6467 -0.2016 0.2417
-0.9600 5.0150 -0.0434 -0.1666 -0.1945 0.3045
5.0155 1.9269 -3.8984 0.4065 0.3921 0.3924
-1.0711 -8.9861 2.0162 0.0508 0.1110 -0.6869
-1.0214 3.0193 4.9828 0.1070 -0.4345 0.0652
