#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:40:26 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179930 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/25/7022514.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_7022514
loop_
_publ_author_name
'Wang, Shaoli'
'Li, Baixiang'
'Liang, Tongling'
'Redshaw, Carl'
'Li, Yuesheng'
'Sun, Wen-Hua'
_publ_section_title
;
 Synthesis, characterization and catalytic behavior toward ethylene of
 2-[1-(4,6-dimethyl-2-benzhydrylphenylimino)ethyl]-6-[1-(arylimino)ethyl]pyridylmetal
 (iron or cobalt) chlorides.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9188
_journal_page_last               9197
_journal_paper_doi               10.1039/c3dt00011g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         '2(C41 H43 Cl2 Co N3), 3(C H2 Cl2)'
_chemical_formula_sum            'C85 H92 Cl10 Co2 N6 O0'
_chemical_formula_weight         1670.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.796(2)
_cell_length_b                   20.837(4)
_cell_length_c                   17.622(4)
_cell_measurement_reflns_used    10351
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.3435
_cell_measurement_theta_min      1.5494
_cell_volume                     4163.2(16)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1374
_diffrn_reflns_av_unetI/netI     0.1616
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20173
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4715
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     constr
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         7285
_refine_ls_number_restraints     581
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.1969
_refine_ls_R_factor_gt           0.1505
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0232P)²+29.2590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2414
_refine_ls_wR_factor_ref         0.2615
_reflns_number_gt                5166
_reflns_number_total             7285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt00011g.txt
_cod_data_source_block           C5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4162.9(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7022514
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.89996(10) 0.21824(6) 0.56325(7) 0.0325(3) Uani 1 1 d . . .
Cl1 Cl 1.7621(2) 0.14192(13) 0.55732(16) 0.0509(7) Uani 1 1 d . . .
N1 N 1.8107(6) 0.2621(3) 0.4465(4) 0.0289(17) Uani 1 1 d . . .
C1 C 1.8123(8) 0.2641(5) 0.3056(5) 0.045(3) Uani 1 1 d . . .
H1A H 1.7421 0.2912 0.2977 0.068 Uiso 1 1 calc R . .
H1B H 1.7927 0.2257 0.2725 0.068 Uiso 1 1 calc R . .
H1C H 1.8746 0.2882 0.2910 0.068 Uiso 1 1 calc R . .
Cl2 Cl 1.9010(2) 0.30338(12) 0.64312(14) 0.0452(6) Uani 1 1 d . . .
N2 N 2.0022(6) 0.1918(3) 0.4925(4) 0.0279(16) Uani 1 1 d . . .
C2 C 1.8547(8) 0.2447(4) 0.3906(5) 0.032(2) Uani 1 1 d . . .
N3 N 2.0584(6) 0.1670(3) 0.6446(4) 0.0314(17) Uani 1 1 d . . .
C3 C 1.9609(7) 0.2013(4) 0.4134(5) 0.030(2) Uani 1 1 d . . .
Cl3 Cl 1.448(2) 0.2699(12) 0.0665(18) 0.141(8) Uani 0.216(9) 1 d PDU A 1
Cl3A Cl 1.5240(5) 0.2808(4) 0.1469(4) 0.134(3) Uani 0.784(9) 1 d PDU A 2
C4 C 2.0132(8) 0.1723(4) 0.3617(6) 0.038(2) Uani 1 1 d . . .
H4 H 1.9831 0.1783 0.3064 0.045 Uiso 1 1 calc R . .
Cl4 Cl 1.510(3) 0.1203(14) 0.101(2) 0.095(7) Uani 0.216(9) 1 d PDU A 1
Cl4A Cl 1.5056(10) 0.1491(5) 0.1242(7) 0.132(4) Uani 0.784(9) 1 d PDU A 2
C5 C 2.1112(8) 0.1340(4) 0.3927(6) 0.037(2) Uani 1 1 d . . .
H5 H 2.1479 0.1135 0.3575 0.045 Uiso 1 1 calc R . .
Cl5 Cl 1.5553(5) -0.0208(3) 0.4422(4) 0.165(2) Uani 1 1 d DU . .
C6 C 2.1568(8) 0.1248(4) 0.4725(6) 0.036(2) Uani 1 1 d . . .
H6 H 2.2244 0.0987 0.4931 0.044 Uiso 1 1 calc R . .
C7 C 2.1002(7) 0.1552(4) 0.5220(6) 0.034(2) Uani 1 1 d . . .
C8 C 2.1362(7) 0.1485(4) 0.6100(5) 0.0274(19) Uani 1 1 d . . .
C9 C 2.2552(7) 0.1205(4) 0.6485(6) 0.038(2) Uani 1 1 d . . .
H9B H 2.2680 0.1195 0.7059 0.057 Uiso 1 1 calc R . .
H9C H 2.3163 0.1470 0.6359 0.057 Uiso 1 1 calc R . .
H9A H 2.2592 0.0768 0.6290 0.057 Uiso 1 1 calc R . .
C10 C 2.0876(7) 0.1620(4) 0.7286(5) 0.030(2) Uani 1 1 d . . .
C11 C 2.1549(8) 0.2101(4) 0.7770(5) 0.033(2) Uani 1 1 d . . .
C12 C 2.1770(7) 0.2057(4) 0.8577(6) 0.035(2) Uani 1 1 d . . .
H12 H 2.2242 0.2378 0.8897 0.042 Uiso 1 1 calc R . .
C13 C 2.1323(8) 0.1552(4) 0.8952(6) 0.036(2) Uani 1 1 d . . .
C14 C 2.0658(7) 0.1082(4) 0.8459(5) 0.032(2) Uani 1 1 d . . .
H14 H 2.0364 0.0731 0.8692 0.039 Uiso 1 1 calc R . .
C15 C 2.0413(7) 0.1109(4) 0.7651(5) 0.033(2) Uani 1 1 d . C .
C16 C 2.2057(8) 0.2645(5) 0.7405(6) 0.046(3) Uani 1 1 d . . .
H16C H 2.2521 0.2925 0.7822 0.069 Uiso 1 1 calc R . .
H16A H 2.1414 0.2892 0.7055 0.069 Uiso 1 1 calc R . .
H16B H 2.2565 0.2471 0.7099 0.069 Uiso 1 1 calc R . .
C17 C 2.1595(8) 0.1529(5) 0.9828(5) 0.045(3) Uani 1 1 d . . .
H17B H 2.2035 0.1136 1.0024 0.068 Uiso 1 1 calc R . .
H17C H 2.0857 0.1533 0.9982 0.068 Uiso 1 1 calc R . .
H17A H 2.2070 0.1904 1.0056 0.068 Uiso 1 1 calc R . .
C18 C 1.9776(8) 0.0562(4) 0.7115(5) 0.036(2) Uani 1 1 d . . .
H18 H 1.9338 0.0778 0.6613 0.043 Uiso 1 1 calc R B 1
C19 C 2.058(2) 0.0128(16) 0.6888(14) 0.031(3) Uani 0.54(4) 1 d PDU C 1
C19A C 2.078(3) 0.0083(19) 0.6962(16) 0.032(3) Uani 0.46(4) 1 d PDU C 2
C20 C 2.046(2) -0.0005(13) 0.6095(15) 0.033(3) Uani 0.54(4) 1 d PDU C 1
H20 H 1.9805 0.0172 0.5708 0.039 Uiso 0.54(4) 1 calc PR C 1
C20A C 2.070(3) -0.0089(15) 0.6181(17) 0.035(3) Uani 0.46(4) 1 d PDU C 2
H20A H 2.0039 0.0042 0.5763 0.042 Uiso 0.46(4) 1 calc PR C 2
C21 C 2.126(2) -0.0389(10) 0.5853(15) 0.038(3) Uani 0.54(4) 1 d PDU C 1
H21 H 2.1135 -0.0473 0.5306 0.045 Uiso 0.54(4) 1 calc PR C 1
C21A C 2.161(3) -0.0462(13) 0.6027(18) 0.035(3) Uani 0.46(4) 1 d PDU C 2
H21A H 2.1586 -0.0584 0.5504 0.042 Uiso 0.46(4) 1 calc PR C 2
C22 C 2.222(2) -0.0647(9) 0.6390(17) 0.036(3) Uani 0.54(4) 1 d PDU C 1
H22 H 2.2774 -0.0896 0.6214 0.044 Uiso 0.54(4) 1 calc PR C 1
C22A C 2.255(3) -0.0646(12) 0.666(2) 0.040(3) Uani 0.46(4) 1 d PDU C 2
H22A H 2.3166 -0.0900 0.6571 0.048 Uiso 0.46(4) 1 calc PR C 2
C23 C 2.238(2) -0.0543(11) 0.7190(16) 0.039(3) Uani 0.54(4) 1 d PDU C 1
H23 H 2.3008 -0.0741 0.7577 0.047 Uiso 0.54(4) 1 calc PR C 1
C23A C 2.260(2) -0.0466(13) 0.7427(19) 0.039(3) Uani 0.46(4) 1 d PDU C 2
H23A H 2.3268 -0.0582 0.7843 0.047 Uiso 0.46(4) 1 calc PR C 2
C24 C 2.158(2) -0.0132(14) 0.7404(16) 0.037(3) Uani 0.54(4) 1 d PDU C 1
H24 H 2.1733 -0.0023 0.7947 0.044 Uiso 0.54(4) 1 calc PR C 1
C24A C 2.169(3) -0.0121(16) 0.7605(17) 0.036(3) Uani 0.46(4) 1 d PDU C 2
H24A H 2.1698 -0.0029 0.8133 0.043 Uiso 0.46(4) 1 calc PR C 2
C25 C 1.883(3) 0.0247(16) 0.742(3) 0.037(3) Uani 0.51(4) 1 d PDU C 1
C25A C 1.892(3) 0.0194(18) 0.749(3) 0.037(3) Uani 0.49(4) 1 d PDU C 2
C26 C 1.782(2) 0.0593(13) 0.7397(19) 0.040(3) Uani 0.51(4) 1 d PDU C 1
H26 H 1.7763 0.1021 0.7205 0.048 Uiso 0.51(4) 1 calc PR C 1
C26A C 1.778(2) 0.0436(14) 0.7351(19) 0.040(3) Uani 0.49(4) 1 d PDU C 2
H26A H 1.7554 0.0806 0.7031 0.048 Uiso 0.49(4) 1 calc PR C 2
C27 C 1.688(2) 0.0354(14) 0.7641(15) 0.039(3) Uani 0.51(4) 1 d PDU C 1
H27 H 1.6177 0.0597 0.7563 0.047 Uiso 0.51(4) 1 calc PR C 1
C27A C 1.698(2) 0.0136(15) 0.7684(15) 0.039(3) Uani 0.49(4) 1 d PDU C 2
H27A H 1.6216 0.0315 0.7622 0.047 Uiso 0.49(4) 1 calc PR C 2
C28 C 1.698(2) -0.0248(13) 0.8004(15) 0.039(3) Uani 0.51(4) 1 d PDU C 1
H28 H 1.6353 -0.0416 0.8186 0.047 Uiso 0.51(4) 1 calc PR C 1
C28A C 1.730(3) -0.0429(13) 0.8108(14) 0.037(3) Uani 0.49(4) 1 d PDU C 2
H28A H 1.6748 -0.0641 0.8321 0.045 Uiso 0.49(4) 1 calc PR C 2
C29 C 1.801(3) -0.0591(11) 0.8091(14) 0.037(3) Uani 0.51(4) 1 d PDU C 1
H29 H 1.8098 -0.1001 0.8338 0.044 Uiso 0.51(4) 1 calc PR C 1
C29A C 1.842(3) -0.0692(12) 0.8229(15) 0.036(3) Uani 0.49(4) 1 d PDU C 2
H29A H 1.8638 -0.1069 0.8538 0.044 Uiso 0.49(4) 1 calc PR C 2
C30 C 1.890(2) -0.0336(13) 0.7817(16) 0.036(3) Uani 0.51(4) 1 d PDU C 1
H30 H 1.9617 -0.0574 0.7907 0.043 Uiso 0.51(4) 1 calc PR C 1
C30A C 1.921(2) -0.0389(13) 0.7887(17) 0.037(3) Uani 0.49(4) 1 d PDU C 2
H30A H 1.9951 -0.0581 0.7926 0.044 Uiso 0.49(4) 1 calc PR C 2
C31 C 1.7077(7) 0.3033(4) 0.4286(5) 0.032(2) Uani 1 1 d . . .
C32 C 1.7264(7) 0.3691(4) 0.4477(5) 0.031(2) Uani 1 1 d . . .
C33 C 1.6266(8) 0.4073(5) 0.4351(6) 0.039(2) Uani 1 1 d . . .
H33 H 1.6363 0.4514 0.4486 0.047 Uiso 1 1 calc R . .
C34 C 1.5129(8) 0.3838(5) 0.4035(7) 0.048(3) Uani 1 1 d . . .
C35 C 1.4988(8) 0.3196(5) 0.3862(6) 0.046(3) Uani 1 1 d . . .
H35 H 1.4213 0.3030 0.3664 0.056 Uiso 1 1 calc R . .
C36 C 1.5962(8) 0.2772(4) 0.3970(6) 0.039(2) Uani 1 1 d . . .
C37 C 1.8489(8) 0.3961(4) 0.4731(6) 0.039(2) Uani 1 1 d . . .
H37B H 1.8757 0.4041 0.4255 0.047 Uiso 1 1 calc R . .
H37A H 1.9019 0.3633 0.5052 0.047 Uiso 1 1 calc R . .
C38 C 1.8622(9) 0.4578(5) 0.5207(7) 0.062(3) Uani 1 1 d . . .
H38C H 1.9441 0.4727 0.5329 0.093 Uiso 1 1 calc R . .
H38B H 1.8413 0.4499 0.5700 0.093 Uiso 1 1 calc R . .
H38A H 1.8098 0.4907 0.4900 0.093 Uiso 1 1 calc R . .
C39 C 1.5757(9) 0.2074(5) 0.3754(7) 0.054(3) Uani 1 1 d . . .
H39A H 1.5543 0.2038 0.3172 0.064 Uiso 1 1 calc R . .
H39B H 1.6511 0.1842 0.3965 0.064 Uiso 1 1 calc R . .
C40 C 1.4832(10) 0.1744(6) 0.4039(10) 0.101(6) Uani 1 1 d . . .
H40B H 1.4735 0.1303 0.3837 0.151 Uiso 1 1 calc R . .
H40A H 1.4083 0.1975 0.3850 0.151 Uiso 1 1 calc R . .
H40C H 1.5068 0.1736 0.4618 0.151 Uiso 1 1 calc R . .
C41 C 1.4086(9) 0.4282(5) 0.3926(8) 0.074(4) Uani 1 1 d . . .
H41A H 1.3635 0.4288 0.3368 0.112 Uiso 1 1 calc R . .
H41C H 1.4365 0.4716 0.4092 0.112 Uiso 1 1 calc R . .
H41B H 1.3580 0.4130 0.4246 0.112 Uiso 1 1 calc R . .
C42 C 1.545(4) 0.2029(15) 0.095(6) 0.093(7) Uani 0.216(9) 1 d PDU A 1
H42A H 1.5965 0.2041 0.0589 0.112 Uiso 0.216(9) 1 calc PR A 1
H42B H 1.5967 0.2141 0.1478 0.112 Uiso 0.216(9) 1 calc PR A 1
C42A C 1.5765(15) 0.2174(7) 0.1002(13) 0.083(5) Uani 0.784(9) 1 d PDU A 2
H42C H 1.6633 0.2134 0.1205 0.099 Uiso 0.784(9) 1 calc PR A 2
H42D H 1.5554 0.2239 0.0423 0.099 Uiso 0.784(9) 1 calc PR A 2
C43 C 1.4150(16) -0.0089(14) 0.4527(17) 0.090(9) Uani 0.50 1 d PDU . .
H43B H 1.3750 -0.0511 0.4468 0.108 Uiso 0.50 1 d PR . .
H43A H 1.3664 0.0207 0.4128 0.108 Uiso 0.50 1 d PR . .
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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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
N2 Co1 N1 75.8(3) . .
N2 Co1 Cl1 108.8(2) . .
N1 Co1 Cl1 95.46(19) . .
N2 Co1 Cl2 133.7(2) . .
N1 Co1 Cl2 99.95(19) . .
Cl1 Co1 Cl2 117.50(12) . .
N2 Co1 N3 74.8(3) . .
N1 Co1 N3 150.1(3) . .
Cl1 Co1 N3 98.85(19) . .
Cl2 Co1 N3 96.5(2) . .
C2 N1 C31 119.4(7) . .
C2 N1 Co1 113.8(6) . .
C31 N1 Co1 126.6(5) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 N2 C7 119.9(8) . .
C3 N2 Co1 119.0(6) . .
C7 N2 Co1 120.1(6) . .
N1 C2 C1 126.6(8) . .
N1 C2 C3 116.5(8) . .
C1 C2 C3 116.9(8) . .
C8 N3 C10 117.9(7) . .
C8 N3 Co1 114.0(6) . .
C10 N3 Co1 127.4(5) . .
N2 C3 C4 121.2(8) . .
N2 C3 C2 113.4(8) . .
C4 C3 C2 125.4(8) . .
C3 C4 C5 118.1(9) . .
C3 C4 H4 121.0 . .
C5 C4 H4 121.0 . .
C6 C5 C4 122.1(9) . .
C6 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
C43 Cl5 C43 76.8(13) . 3_856
C5 C6 C7 117.3(9) . .
C5 C6 H6 121.4 . .
C7 C6 H6 121.4 . .
N2 C7 C6 121.4(9) . .
N2 C7 C8 114.5(8) . .
C6 C7 C8 124.1(8) . .
N3 C8 C7 115.2(8) . .
N3 C8 C9 126.9(8) . .
C7 C8 C9 117.8(7) . .
C8 C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C9 H9A 109.5 . .
H9B C9 H9A 109.5 . .
H9C C9 H9A 109.5 . .
C11 C10 N3 120.7(8) . .
C11 C10 C15 118.5(8) . .
N3 C10 C15 120.6(8) . .
C12 C11 C10 119.5(8) . .
C12 C11 C16 120.5(8) . .
C10 C11 C16 120.0(8) . .
C11 C12 C13 122.8(8) . .
C11 C12 H12 118.6 . .
C13 C12 H12 118.6 . .
C14 C13 C12 116.6(9) . .
C14 C13 C17 123.0(9) . .
C12 C13 C17 120.3(8) . .
C15 C14 C13 122.5(9) . .
C15 C14 H14 118.8 . .
C13 C14 H14 118.8 . .
C14 C15 C10 120.1(8) . .
C14 C15 C18 122.2(8) . .
C10 C15 C18 117.3(8) . .
C11 C16 H16C 109.5 . .
C11 C16 H16A 109.5 . .
H16C C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
H16C C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C17 H17B 109.5 . .
C13 C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C13 C17 H17A 109.5 . .
H17B C17 H17A 109.5 . .
H17C C17 H17A 109.5 . .
C19 C18 C25 115(2) . .
C19 C18 C15 112.7(14) . .
C25 C18 C15 113(2) . .
C19 C18 C25A 111(2) . .
C25 C18 C25A 6(2) . .
C15 C18 C25A 112(2) . .
C19 C18 C19A 6.6(17) . .
C25 C18 C19A 116(2) . .
C15 C18 C19A 107.5(14) . .
C25A C18 C19A 111(2) . .
C19 C18 H18 104.8 . .
C25 C18 H18 104.8 . .
C15 C18 H18 104.8 . .
C25A C18 H18 111.0 . .
C19A C18 H18 110.5 . .
C24 C19 C20 115(2) . .
C24 C19 C18 125(2) . .
C20 C19 C18 120.4(15) . .
C24A C19A C20A 123(3) . .
C24A C19A C18 119(2) . .
C20A C19A C18 117.6(17) . .
C21 C20 C19 122.0(18) . .
C21 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
C19A C20A C21A 119(2) . .
C19A C20A H20A 120.7 . .
C21A C20A H20A 120.7 . .
C22 C21 C20 121.1(18) . .
C22 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
C22A C21A C20A 118(2) . .
C22A C21A H21A 120.8 . .
C20A C21A H21A 120.8 . .
C21 C22 C23 119.6(18) . .
C21 C22 H22 120.2 . .
C23 C22 H22 120.2 . .
C23A C22A C21A 121(2) . .
C23A C22A H22A 119.4 . .
C21A C22A H22A 119.4 . .
C22 C23 C24 117.1(18) . .
C22 C23 H23 121.5 . .
C24 C23 H23 121.5 . .
C22A C23A C24A 122(2) . .
C22A C23A H23A 119.0 . .
C24A C23A H23A 119.0 . .
C19 C24 C23 125(2) . .
C19 C24 H24 117.4 . .
C23 C24 H24 117.4 . .
C23A C24A C19A 116(2) . .
C23A C24A H24A 121.8 . .
C19A C24A H24A 121.8 . .
C26 C25 C30 113(3) . .
C26 C25 C18 119(2) . .
C30 C25 C18 127(2) . .
C26A C25A C30A 119(3) . .
C26A C25A C18 117(2) . .
C30A C25A C18 123(2) . .
C27 C26 C25 124(2) . .
C27 C26 H26 117.9 . .
C25 C26 H26 117.9 . .
C25A C26A C27A 120(3) . .
C25A C26A H26A 119.9 . .
C27A C26A H26A 119.9 . .
C26 C27 C28 119(2) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
C28A C27A C26A 119(2) . .
C28A C27A H27A 120.5 . .
C26A C27A H27A 120.5 . .
C29 C28 C27 118.4(19) . .
C29 C28 H28 120.8 . .
C27 C28 H28 120.8 . .
C29A C28A C27A 122(2) . .
C29A C28A H28A 119.0 . .
C27A C28A H28A 119.0 . .
C28 C29 C30 119.7(19) . .
C28 C29 H29 120.2 . .
C30 C29 H29 120.2 . .
C28A C29A C30A 118.2(19) . .
C28A C29A H29A 120.9 . .
C30A C29A H29A 120.9 . .
C29 C30 C25 124(2) . .
C29 C30 H30 117.9 . .
C25 C30 H30 117.9 . .
C29A C30A C25A 121(2) . .
C29A C30A H30A 119.4 . .
C25A C30A H30A 119.4 . .
C36 C31 C32 122.8(8) . .
C36 C31 N1 120.0(8) . .
C32 C31 N1 117.2(7) . .
C33 C32 C31 116.6(8) . .
C33 C32 C37 122.6(8) . .
C31 C32 C37 120.6(8) . .
C32 C33 C34 123.0(9) . .
C32 C33 H33 118.5 . .
C34 C33 H33 118.5 . .
C35 C34 C33 118.4(9) . .
C35 C34 C41 121.7(9) . .
C33 C34 C41 119.8(9) . .
C34 C35 C36 122.2(9) . .
C34 C35 H35 118.9 . .
C36 C35 H35 118.9 . .
C31 C36 C35 116.8(8) . .
C31 C36 C39 123.2(8) . .
C35 C36 C39 120.0(8) . .
C32 C37 C38 115.2(8) . .
C32 C37 H37B 108.5 . .
C38 C37 H37B 108.5 . .
C32 C37 H37A 108.5 . .
C38 C37 H37A 108.5 . .
H37B C37 H37A 107.5 . .
C37 C38 H38C 109.5 . .
C37 C38 H38B 109.5 . .
H38C C38 H38B 109.5 . .
C37 C38 H38A 109.5 . .
H38C C38 H38A 109.5 . .
H38B C38 H38A 109.5 . .
C40 C39 C36 116.3(10) . .
C40 C39 H39A 108.2 . .
C36 C39 H39A 108.2 . .
C40 C39 H39B 108.2 . .
C36 C39 H39B 108.2 . .
H39A C39 H39B 107.4 . .
C39 C40 H40B 109.5 . .
C39 C40 H40A 109.5 . .
H40B C40 H40A 109.5 . .
C39 C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
C34 C41 H41A 109.5 . .
C34 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
C34 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
H41C C41 H41B 109.5 . .
Cl4 C42 Cl3 129(3) . .
Cl4 C42 H42A 105.0 . .
Cl3 C42 H42A 105.0 . .
Cl4 C42 H42B 105.0 . .
Cl3 C42 H42B 105.0 . .
H42A C42 H42B 105.9 . .
Cl3A C42A Cl4A 104.0(9) . .
Cl3A C42A H42C 110.9 . .
Cl4A C42A H42C 110.9 . .
Cl3A C42A H42D 110.9 . .
Cl4A C42A H42D 110.9 . .
H42C C42A H42D 109.0 . .
Cl5 C43 Cl5 103.2(13) . 3_856
Cl5 C43 H43B 107.5 . .
Cl5 C43 H43B 110.4 3_856 .
Cl5 C43 H43A 113.3 . .
Cl5 C43 H43A 114.0 3_856 .
H43B C43 H43A 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 2.035(7) .
Co1 N1 2.231(7) .
Co1 Cl1 2.256(3) .
Co1 Cl2 2.263(3) .
Co1 N3 2.282(7) .
N1 C2 1.286(11) .
N1 C31 1.449(10) .
C1 C2 1.498(12) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
N2 C3 1.358(10) .
N2 C7 1.363(10) .
C2 C3 1.507(12) .
N3 C8 1.293(10) .
N3 C10 1.427(11) .
C3 C4 1.372(12) .
Cl3 C42 1.79(2) .
Cl3A C42A 1.757(15) .
C4 C5 1.386(12) .
C4 H4 0.9500 .
Cl4 C42 1.78(2) .
Cl4A C42A 1.760(14) .
C5 C6 1.374(12) .
C5 H5 0.9500 .
Cl5 C43 1.733(16) .
Cl5 C43 1.89(3) 3_856
C6 C7 1.388(12) .
C6 H6 0.9500 .
C7 C8 1.497(12) .
C8 C9 1.499(11) .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C9 H9A 0.9800 .
C10 C11 1.411(11) .
C10 C15 1.428(12) .
C11 C12 1.377(12) .
C11 C16 1.506(12) .
C12 C13 1.418(13) .
C12 H12 0.9500 .
C13 C14 1.397(12) .
C13 C17 1.489(12) .
C14 C15 1.374(12) .
C14 H14 0.9500 .
C15 C18 1.538(12) .
C16 H16C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C17 H17A 0.9800 .
C18 C19 1.45(3) .
C18 C25 1.51(3) .
C18 C25A 1.55(3) .
C18 C19A 1.63(3) .
C18 H18 1.0000 .
C19 C24 1.383(16) .
C19 C20 1.392(16) .
C19A C24A 1.397(17) .
C19A C20A 1.399(17) .
C20 C21 1.392(16) .
C20 H20 0.9500 .
C20A C21A 1.416(17) .
C20A H20A 0.9500 .
C21 C22 1.372(15) .
C21 H21 0.9500 .
C21A C22A 1.394(16) .
C21A H21A 0.9500 .
C22 C23 1.388(16) .
C22 H22 0.9500 .
C22A C23A 1.382(17) .
C22A H22A 0.9500 .
C23 C24 1.403(16) .
C23 H23 0.9500 .
C23A C24A 1.391(17) .
C23A H23A 0.9500 .
C24 H24 0.9500 .
C24A H24A 0.9500 .
C25 C26 1.388(17) .
C25 C30 1.397(17) .
C25A C26A 1.391(17) .
C25A C30A 1.400(17) .
C26 C27 1.383(17) .
C26 H26 0.9500 .
C26A C27A 1.396(17) .
C26A H26A 0.9500 .
C27 C28 1.398(16) .
C27 H27 0.9500 .
C27A C28A 1.391(16) .
C27A H27A 0.9500 .
C28 C29 1.378(16) .
C28 H28 0.9500 .
C28A C29A 1.384(16) .
C28A H28A 0.9500 .
C29 C30 1.387(16) .
C29 H29 0.9500 .
C29A C30A 1.392(17) .
C29A H29A 0.9500 .
C30 H30 0.9500 .
C30A H30A 0.9500 .
C31 C36 1.390(11) .
C31 C32 1.415(12) .
C32 C33 1.386(11) .
C32 C37 1.499(11) .
C33 C34 1.392(12) .
C33 H33 0.9500 .
C34 C35 1.371(13) .
C34 C41 1.509(12) .
C35 C36 1.421(12) .
C35 H35 0.9500 .
C36 C39 1.505(13) .
C37 C38 1.520(13) .
C37 H37B 0.9900 .
C37 H37A 0.9900 .
C38 H38C 0.9800 .
C38 H38B 0.9800 .
C38 H38A 0.9800 .
C39 C40 1.490(16) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40B 0.9800 .
C40 H40A 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41C 0.9800 .
C41 H41B 0.9800 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C42A H42C 0.9900 .
C42A H42D 0.9900 .
C43 Cl5 1.89(3) 3_856
C43 H43B 0.9899 .
C43 H43A 0.9900 .
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_4
N2 Co1 N1 C2 7.5(6) . .
Cl1 Co1 N1 C2 -100.5(6) . .
Cl2 Co1 N1 C2 140.3(6) . .
N3 Co1 N1 C2 17.9(9) . .
N2 Co1 N1 C31 -176.4(7) . .
Cl1 Co1 N1 C31 75.5(6) . .
Cl2 Co1 N1 C31 -43.6(7) . .
N3 Co1 N1 C31 -166.0(6) . .
N1 Co1 N2 C3 -11.5(6) . .
Cl1 Co1 N2 C3 79.6(6) . .
Cl2 Co1 N2 C3 -101.7(6) . .
N3 Co1 N2 C3 173.9(6) . .
N1 Co1 N2 C7 179.9(6) . .
Cl1 Co1 N2 C7 -89.1(6) . .
Cl2 Co1 N2 C7 89.7(6) . .
N3 Co1 N2 C7 5.3(6) . .
C31 N1 C2 C1 1.8(13) . .
Co1 N1 C2 C1 178.1(7) . .
C31 N1 C2 C3 -179.4(7) . .
Co1 N1 C2 C3 -3.0(9) . .
N2 Co1 N3 C8 2.4(6) . .
N1 Co1 N3 C8 -8.1(9) . .
Cl1 Co1 N3 C8 109.6(6) . .
Cl2 Co1 N3 C8 -131.2(6) . .
N2 Co1 N3 C10 172.5(7) . .
N1 Co1 N3 C10 162.0(6) . .
Cl1 Co1 N3 C10 -80.3(7) . .
Cl2 Co1 N3 C10 38.9(7) . .
C7 N2 C3 C4 2.9(12) . .
Co1 N2 C3 C4 -165.8(6) . .
C7 N2 C3 C2 -177.9(7) . .
Co1 N2 C3 C2 13.4(9) . .
N1 C2 C3 N2 -6.2(11) . .
C1 C2 C3 N2 172.8(7) . .
N1 C2 C3 C4 173.0(8) . .
C1 C2 C3 C4 -8.0(12) . .
N2 C3 C4 C5 -1.3(13) . .
C2 C3 C4 C5 179.6(8) . .
C3 C4 C5 C6 -0.4(13) . .
C4 C5 C6 C7 0.5(13) . .
C3 N2 C7 C6 -2.7(12) . .
Co1 N2 C7 C6 165.8(6) . .
C3 N2 C7 C8 -180.0(7) . .
Co1 N2 C7 C8 -11.5(9) . .
C5 C6 C7 N2 1.1(13) . .
C5 C6 C7 C8 178.0(8) . .
C10 N3 C8 C7 -179.8(7) . .
Co1 N3 C8 C7 -8.8(9) . .
C10 N3 C8 C9 1.5(12) . .
Co1 N3 C8 C9 172.6(7) . .
N2 C7 C8 N3 13.2(11) . .
C6 C7 C8 N3 -164.0(8) . .
N2 C7 C8 C9 -168.1(7) . .
C6 C7 C8 C9 14.8(12) . .
C8 N3 C10 C11 82.7(10) . .
Co1 N3 C10 C11 -87.0(9) . .
C8 N3 C10 C15 -102.4(9) . .
Co1 N3 C10 C15 87.9(9) . .
N3 C10 C11 C12 176.9(8) . .
C15 C10 C11 C12 1.9(12) . .
N3 C10 C11 C16 -5.4(12) . .
C15 C10 C11 C16 179.6(8) . .
C10 C11 C12 C13 -1.6(13) . .
C16 C11 C12 C13 -179.4(8) . .
C11 C12 C13 C14 1.5(13) . .
C11 C12 C13 C17 179.9(8) . .
C12 C13 C14 C15 -1.7(13) . .
C17 C13 C14 C15 179.9(8) . .
C13 C14 C15 C10 2.1(13) . .
C13 C14 C15 C18 174.4(8) . .
C11 C10 C15 C14 -2.1(12) . .
N3 C10 C15 C14 -177.1(7) . .
C11 C10 C15 C18 -174.8(7) . .
N3 C10 C15 C18 10.2(11) . .
C14 C15 C18 C19 -96.5(16) . .
C10 C15 C18 C19 76.0(16) . .
C14 C15 C18 C25 36.6(15) . .
C10 C15 C18 C25 -150.8(13) . .
C14 C15 C18 C25A 29.7(15) . .
C10 C15 C18 C25A -157.7(12) . .
C14 C15 C18 C19A -92.3(16) . .
C10 C15 C18 C19A 80.3(16) . .
C25 C18 C19 C24 -85(4) . .
C15 C18 C19 C24 47(3) . .
C25A C18 C19 C24 -79(4) . .
C19A C18 C19 C24 9(22) . .
C25 C18 C19 C20 102(3) . .
C15 C18 C19 C20 -126(2) . .
C25A C18 C19 C20 108(3) . .
C19A C18 C19 C20 -164(27) . .
C19 C18 C19A C24A -169(27) . .
C25 C18 C19A C24A -79(4) . .
C15 C18 C19A C24A 48(4) . .
C25A C18 C19A C24A -74(4) . .
C19 C18 C19A C20A 13(22) . .
C25 C18 C19A C20A 103(4) . .
C15 C18 C19A C20A -130(3) . .
C25A C18 C19A C20A 107(4) . .
C24 C19 C20 C21 2(4) . .
C18 C19 C20 C21 176(2) . .
C24A C19A C20A C21A -3(5) . .
C18 C19A C20A C21A 175(3) . .
C19 C20 C21 C22 -1(4) . .
C19A C20A C21A C22A 1(4) . .
C20 C21 C22 C23 2(3) . .
C20A C21A C22A C23A -1(4) . .
C21 C22 C23 C24 -5(3) . .
C21A C22A C23A C24A 3(4) . .
C20 C19 C24 C23 -5(5) . .
C18 C19 C24 C23 -179(3) . .
C22 C23 C24 C19 6(4) . .
C22A C23A C24A C19A -5(5) . .
C20A C19A C24A C23A 6(5) . .
C18 C19A C24A C23A -173(3) . .
C19 C18 C25 C26 -159(3) . .
C15 C18 C25 C26 69(4) . .
C25A C18 C25 C26 151(37) . .
C19A C18 C25 C26 -166(3) . .
C19 C18 C25 C30 30(5) . .
C15 C18 C25 C30 -101(4) . .
C25A C18 C25 C30 -20(30) . .
C19A C18 C25 C30 23(5) . .
C19 C18 C25A C26A -146(3) . .
C25 C18 C25A C26A -14(30) . .
C15 C18 C25A C26A 87(4) . .
C19A C18 C25A C26A -153(3) . .
C19 C18 C25A C30A 28(5) . .
C25 C18 C25A C30A 160(37) . .
C15 C18 C25A C30A -99(4) . .
C19A C18 C25A C30A 21(5) . .
C30 C25 C26 C27 -9(6) . .
C18 C25 C26 C27 179(3) . .
C30A C25A C26A C27A 7(6) . .
C18 C25A C26A C27A -178(3) . .
C25 C26 C27 C28 7(5) . .
C25A C26A C27A C28A -4(4) . .
C26 C27 C28 C29 -1(3) . .
C26A C27A C28A C29A 2(4) . .
C27 C28 C29 C30 0(3) . .
C27A C28A C29A C30A -3(3) . .
C28 C29 C30 C25 -3(4) . .
C26 C25 C30 C29 7(5) . .
C18 C25 C30 C29 179(3) . .
C28A C29A C30A C25A 5(4) . .
C26A C25A C30A C29A -7(6) . .
C18 C25A C30A C29A 178(3) . .
C2 N1 C31 C36 80.4(11) . .
Co1 N1 C31 C36 -95.4(9) . .
C2 N1 C31 C32 -102.0(10) . .
Co1 N1 C31 C32 82.2(9) . .
C36 C31 C32 C33 1.6(14) . .
N1 C31 C32 C33 -175.9(8) . .
C36 C31 C32 C37 -173.1(9) . .
N1 C31 C32 C37 9.4(12) . .
C31 C32 C33 C34 -1.6(14) . .
C37 C32 C33 C34 173.0(9) . .
C32 C33 C34 C35 2.0(16) . .
C32 C33 C34 C41 179.2(10) . .
C33 C34 C35 C36 -2.2(16) . .
C41 C34 C35 C36 -179.4(10) . .
C32 C31 C36 C35 -1.8(14) . .
N1 C31 C36 C35 175.6(8) . .
C32 C31 C36 C39 179.1(9) . .
N1 C31 C36 C39 -3.5(14) . .
C34 C35 C36 C31 2.2(15) . .
C34 C35 C36 C39 -178.7(10) . .
C33 C32 C37 C38 28.0(13) . .
C31 C32 C37 C38 -157.6(9) . .
C31 C36 C39 C40 132.1(11) . .
C35 C36 C39 C40 -46.9(14) . .
C43 Cl5 C43 Cl5 0.0 3_856 3_856
