#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/70/2207057.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2207057
loop_
_publ_author_name
'Yuan, Chun-Lan'
_publ_section_title
;trans-Bis{2,4-dichloro-6-[(3-cyclohexylaminopropylimino)methyl]phenolato}cobalt(III)
 perchlorate
;
_journal_coeditor_code           RZ6117
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2112
_journal_page_last               m2114
_journal_paper_doi               10.1107/S1600536805030345
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (C16 H21 Cl2 N2 O)2], Cl O4'
_chemical_formula_moiety         'C32 H42 Cl4 Co N4 O2, Cl O4'
_chemical_formula_sum            'C32 H42 Cl5 Co N4 O6'
_chemical_formula_weight         814.88
_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                 99.4860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.136(2)
_cell_length_b                   12.752(2)
_cell_length_c                   17.771(2)
_cell_measurement_reflns_used    6581
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.2
_cell_volume                     3606.7(8)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω scan'
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30380
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.8926
_exptl_absorpt_correction_T_min  0.7448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8227
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0734
_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)+(0.0524P)²+4.3537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                6373
_reflns_number_total             8227
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz6117.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207057
_cod_database_fobs_code          2207057
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co1 0.5000 0.5000 0.5000 0.03075(16) Uani d S 1 . . Co
Co2 0.0000 1.0000 0.5000 0.03254(17) Uani d S 1 . . Co
Cl1 0.26386(8) 0.89156(11) 0.63441(8) 0.0788(4) Uani d . 1 . . Cl
Cl2 0.34603(10) 1.29238(14) 0.70003(9) 0.0995(6) Uani d . 1 . . Cl
Cl3 0.43179(10) 0.62425(12) 0.73226(7) 0.0821(4) Uani d . 1 . . Cl
Cl4 0.10614(10) 0.53039(15) 0.63682(11) 0.1060(6) Uani d . 1 . . Cl
Cl5 0.14237(8) 0.36283(11) 0.32176(8) 0.0682(3) Uani d D 1 . . Cl
O1 0.11362(16) 0.98064(18) 0.54379(14) 0.0398(6) Uani d . 1 . . O
O2 0.45250(16) 0.5593(2) 0.58013(13) 0.0391(6) Uani d . 1 . . O
O3 0.1297(9) 0.2565(6) 0.3122(8) 0.152(6) Uani d PD 0.581(13) A 1 O
O4 0.0955(9) 0.4111(10) 0.2609(7) 0.199(9) Uani d PD 0.581(13) A 1 O
O5 0.1252(7) 0.3949(10) 0.3904(5) 0.128(6) Uani d PD 0.581(13) A 1 O
O6 0.2270(5) 0.3794(12) 0.3196(6) 0.148(7) Uani d PD 0.581(13) A 1 O
O3' 0.1837(7) 0.4467(8) 0.2953(6) 0.085(4) Uani d PD 0.419(13) A 2 O
O4' 0.1857(11) 0.3234(13) 0.3880(9) 0.173(9) Uani d PD 0.419(13) A 2 O
O5' 0.0665(9) 0.4022(10) 0.3370(14) 0.184(12) Uani d PD 0.419(13) A 2 O
O6' 0.1234(12) 0.2846(14) 0.2692(10) 0.213(16) Uani d PD 0.419(13) A 2 O
N1 0.02139(19) 1.1435(2) 0.47560(17) 0.0382(7) Uani d . 1 . . N
N2 0.0271(2) 0.9563(3) 0.39813(17) 0.0420(7) Uani d D 1 . . N
N3 0.39328(19) 0.5043(2) 0.43304(16) 0.0357(6) Uani d . 1 . . N
N4 0.5239(2) 0.6442(2) 0.46371(17) 0.0412(7) Uani d D 1 . . N
C1 0.1640(2) 1.0530(3) 0.57701(19) 0.0374(8) Uani d . 1 . . C
C2 0.2397(3) 1.0241(3) 0.6233(2) 0.0489(10) Uani d . 1 . . C
C3 0.2946(3) 1.0970(4) 0.6610(2) 0.0596(13) Uani d . 1 . . C
H3 0.3439 1.0757 0.6919 0.072 Uiso calc R 1 . . H
C4 0.2751(3) 1.2016(4) 0.6523(2) 0.0594(13) Uani d . 1 . . C
C5 0.2056(3) 1.2348(4) 0.6058(2) 0.0546(11) Uani d . 1 . . C
H5 0.1948 1.3062 0.5993 0.066 Uiso calc R 1 . . H
C6 0.1497(2) 1.1611(3) 0.5671(2) 0.0417(9) Uani d . 1 . . C
C7 0.0821(2) 1.1986(3) 0.5095(2) 0.0427(9) Uani d . 1 . . C
H7 0.0832 1.2690 0.4961 0.051 Uiso calc R 1 . . H
C8 -0.0328(3) 1.1904(3) 0.4090(2) 0.0507(10) Uani d . 1 . . C
H8A -0.0131 1.2604 0.4002 0.061 Uiso calc R 1 . . H
H8B -0.0899 1.1959 0.4192 0.061 Uiso calc R 1 . . H
C9 -0.0317(3) 1.1232(4) 0.3383(2) 0.0593(12) Uani d . 1 . . C
H9A -0.0853 1.0876 0.3261 0.071 Uiso calc R 1 . . H
H9B -0.0262 1.1691 0.2959 0.071 Uiso calc R 1 . . H
C10 0.0363(3) 1.0433(4) 0.3452(2) 0.0562(11) Uani d . 1 . . C
H10A 0.0380 1.0142 0.2950 0.067 Uiso calc R 1 . . H
H10B 0.0896 1.0778 0.3622 0.067 Uiso calc R 1 . . H
C11 0.0934(2) 0.8711(3) 0.4020(2) 0.0403(8) Uani d . 1 . . C
H11 0.1007 0.8420 0.4537 0.048 Uiso calc R 1 . . H
C12 0.1785(3) 0.9098(4) 0.3898(3) 0.0631(12) Uani d . 1 . . C
H12A 0.1974 0.9651 0.4261 0.076 Uiso calc R 1 . . H
H12B 0.1745 0.9387 0.3388 0.076 Uiso calc R 1 . . H
C13 0.2413(3) 0.8205(5) 0.3999(4) 0.0901(19) Uani d . 1 . . C
H13A 0.2951 0.8455 0.3894 0.108 Uiso calc R 1 . . H
H13B 0.2492 0.7962 0.4523 0.108 Uiso calc R 1 . . H
C14 0.2119(4) 0.7316(5) 0.3475(4) 0.098(2) Uani d . 1 . . C
H14A 0.2522 0.6747 0.3565 0.118 Uiso calc R 1 . . H
H14B 0.2089 0.7545 0.2951 0.118 Uiso calc R 1 . . H
C15 0.1272(4) 0.6926(4) 0.3592(3) 0.0782(17) Uani d . 1 . . C
H15A 0.1310 0.6641 0.4103 0.094 Uiso calc R 1 . . H
H15B 0.1090 0.6369 0.3231 0.094 Uiso calc R 1 . . H
C16 0.0623(3) 0.7825(3) 0.3481(3) 0.0585(12) Uani d . 1 . . C
H16A 0.0546 0.8072 0.2958 0.070 Uiso calc R 1 . . H
H16B 0.0085 0.7574 0.3586 0.070 Uiso calc R 1 . . H
C17 0.3748(2) 0.5528(3) 0.5899(2) 0.0409(9) Uani d . 1 . . C
C18 0.3525(3) 0.5803(3) 0.6611(3) 0.0553(11) Uani d . 1 . . C
C19 0.2714(4) 0.5732(4) 0.6745(3) 0.0707(15) Uani d . 1 . . C
H19 0.2590 0.5908 0.7222 0.085 Uiso calc R 1 . . H
C20 0.2084(3) 0.5400(4) 0.6176(3) 0.0673(14) Uani d . 1 . . C
C21 0.2252(3) 0.5164(3) 0.5472(3) 0.0555(11) Uani d . 1 . . C
H21 0.1818 0.4966 0.5087 0.067 Uiso calc R 1 . . H
C22 0.3080(2) 0.5217(3) 0.5322(2) 0.0419(9) Uani d . 1 . . C
C23 0.3215(2) 0.5092(3) 0.4553(2) 0.0409(8) Uani d . 1 . . C
H23 0.2740 0.5041 0.4179 0.049 Uiso calc R 1 . . H
C24 0.3943(3) 0.5118(3) 0.3505(2) 0.0432(9) Uani d . 1 . . C
H24A 0.3372 0.5170 0.3233 0.052 Uiso calc R 1 . . H
H24B 0.4195 0.4490 0.3333 0.052 Uiso calc R 1 . . H
C25 0.4443(3) 0.6076(4) 0.3330(2) 0.0546(11) Uani d . 1 . . C
H25A 0.4958 0.5838 0.3172 0.065 Uiso calc R 1 . . H
H25B 0.4120 0.6446 0.2903 0.065 Uiso calc R 1 . . H
C26 0.4662(3) 0.6825(3) 0.3969(2) 0.0552(11) Uani d . 1 . . C
H26A 0.4910 0.7441 0.3777 0.066 Uiso calc R 1 . . H
H26B 0.4146 0.7046 0.4136 0.066 Uiso calc R 1 . . H
C27 0.5510(2) 0.7249(3) 0.5255(2) 0.0371(8) Uani d . 1 . . C
H27 0.5676 0.6860 0.5732 0.044 Uiso calc R 1 . . H
C28 0.6282(3) 0.7827(4) 0.5100(3) 0.0611(12) Uani d . 1 . . C
H28A 0.6147 0.8225 0.4631 0.073 Uiso calc R 1 . . H
H28B 0.6719 0.7327 0.5038 0.073 Uiso calc R 1 . . H
C29 0.6599(4) 0.8566(5) 0.5758(3) 0.0831(17) Uani d . 1 . . C
H29A 0.6804 0.8157 0.6211 0.100 Uiso calc R 1 . . H
H29B 0.7065 0.8975 0.5633 0.100 Uiso calc R 1 . . H
C30 0.5916(5) 0.9298(4) 0.5923(4) 0.097(2) Uani d . 1 . . C
H30A 0.6126 0.9715 0.6371 0.117 Uiso calc R 1 . . H
H30B 0.5765 0.9772 0.5496 0.117 Uiso calc R 1 . . H
C31 0.5148(4) 0.8706(4) 0.6058(3) 0.0826(17) Uani d . 1 . . C
H31A 0.4711 0.9200 0.6131 0.099 Uiso calc R 1 . . H
H31B 0.5283 0.8290 0.6518 0.099 Uiso calc R 1 . . H
C32 0.4826(3) 0.7989(3) 0.5387(3) 0.0563(11) Uani d . 1 . . C
H32A 0.4344 0.7595 0.5494 0.068 Uiso calc R 1 . . H
H32B 0.4649 0.8406 0.4932 0.068 Uiso calc R 1 . . H
H2 -0.0222(17) 0.927(4) 0.377(3) 0.080 Uiso d D 1 . . H
H4 0.570(2) 0.634(4) 0.442(3) 0.080 Uiso d D 1 . . H
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'
O O 0.0106 0.0060 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Co1 O2 3_666 . 180.0 y
O2 Co1 N3 3_666 3_666 91.26(12) ?
O2 Co1 N3 . 3_666 88.74(12) ?
O2 Co1 N3 3_666 . 88.74(12) y
O2 Co1 N3 . . 91.26(12) y
N3 Co1 N3 3_666 . 180.0 y
O2 Co1 N4 3_666 3_666 89.93(12) ?
O2 Co1 N4 . 3_666 90.07(12) ?
N3 Co1 N4 3_666 3_666 88.58(13) ?
N3 Co1 N4 . 3_666 91.42(13) ?
O2 Co1 N4 3_666 . 90.07(12) y
O2 Co1 N4 . . 89.93(12) y
N3 Co1 N4 3_666 . 91.42(13) y
N3 Co1 N4 . . 88.58(13) y
N4 Co1 N4 3_666 . 180.0 y
O1 Co2 O1 . 3_576 180.0 y
O1 Co2 N1 . . 91.10(12) y
O1 Co2 N1 3_576 . 88.90(12) y
O1 Co2 N1 . 3_576 88.90(12) ?
O1 Co2 N1 3_576 3_576 91.10(12) ?
N1 Co2 N1 . 3_576 180.0 y
O1 Co2 N2 . . 89.69(12) y
O1 Co2 N2 3_576 . 90.31(12) y
N1 Co2 N2 . . 89.27(13) y
N1 Co2 N2 3_576 . 90.73(13) y
O1 Co2 N2 . 3_576 90.31(12) ?
O1 Co2 N2 3_576 3_576 89.69(12) ?
N1 Co2 N2 . 3_576 90.73(13) ?
N1 Co2 N2 3_576 3_576 89.27(13) ?
N2 Co2 N2 . 3_576 180.0 y
O5 Cl5 O4 . . 114.2(7) ?
O5 Cl5 O4' . . 59.1(8) ?
O4 Cl5 O4' . . 173.1(9) ?
O5 Cl5 O6' . . 141.1(8) ?
O4 Cl5 O6' . . 75.8(10) ?
O4' Cl5 O6' . . 110.3(8) ?
O5 Cl5 O3 . . 111.1(6) ?
O4 Cl5 O3 . . 107.2(7) ?
O4' Cl5 O3 . . 77.8(8) ?
O5 Cl5 O3' . . 104.7(6) ?
O4 Cl5 O3' . . 67.4(7) ?
O4' Cl5 O3' . . 111.8(7) ?
O6' Cl5 O3' . . 113.5(8) ?
O3 Cl5 O3' . . 142.1(7) ?
O5 Cl5 O6 . . 109.0(5) ?
O4 Cl5 O6 . . 109.2(7) ?
O4' Cl5 O6 . . 73.4(8) ?
O6' Cl5 O6 . . 101.7(9) ?
O3 Cl5 O6 . . 105.9(7) ?
O3' Cl5 O6 . . 48.8(6) ?
O5 Cl5 O5' . . 53.1(8) ?
O4 Cl5 O5' . . 66.4(9) ?
O4' Cl5 O5' . . 107.9(8) ?
O6' Cl5 O5' . . 107.0(8) ?
O3 Cl5 O5' . . 105.2(9) ?
O3' Cl5 O5' . . 106.0(6) ?
O6 Cl5 O5' . . 148.4(9) ?
C1 O1 Co2 . . 125.8(2) ?
C17 O2 Co1 . . 126.7(2) ?
C7 N1 C8 . . 117.6(3) ?
C7 N1 Co2 . . 124.8(3) ?
C8 N1 Co2 . . 117.5(2) ?
C10 N2 C11 . . 114.9(3) ?
C10 N2 Co2 . . 115.1(3) ?
C11 N2 Co2 . . 114.5(2) ?
C10 N2 H2 . . 103(3) ?
C11 N2 H2 . . 107(3) ?
Co2 N2 H2 . . 101(3) ?
C23 N3 C24 . . 117.5(3) ?
C23 N3 Co1 . . 124.8(3) ?
C24 N3 Co1 . . 117.5(2) ?
C26 N4 C27 . . 115.4(3) ?
C26 N4 Co1 . . 115.8(2) ?
C27 N4 Co1 . . 115.9(2) ?
C26 N4 H4 . . 99(3) ?
C27 N4 H4 . . 105(3) ?
Co1 N4 H4 . . 103(3) ?
O1 C1 C2 . . 119.8(4) ?
O1 C1 C6 . . 124.1(3) ?
C2 C1 C6 . . 116.1(4) ?
C3 C2 C1 . . 122.3(4) ?
C3 C2 Cl1 . . 119.1(3) ?
C1 C2 Cl1 . . 118.6(3) ?
C4 C3 C2 . . 118.9(4) ?
C4 C3 H3 . . 120.5 ?
C2 C3 H3 . . 120.5 ?
C5 C4 C3 . . 121.8(4) ?
C5 C4 Cl2 . . 120.1(4) ?
C3 C4 Cl2 . . 118.1(4) ?
C4 C5 C6 . . 119.5(4) ?
C4 C5 H5 . . 120.2 ?
C6 C5 H5 . . 120.2 ?
C5 C6 C1 . . 121.1(4) ?
C5 C6 C7 . . 118.3(4) ?
C1 C6 C7 . . 120.1(3) ?
N1 C7 C6 . . 125.7(3) ?
N1 C7 H7 . . 117.2 ?
C6 C7 H7 . . 117.2 ?
N1 C8 C9 . . 110.3(3) ?
N1 C8 H8A . . 109.6 ?
C9 C8 H8A . . 109.6 ?
N1 C8 H8B . . 109.6 ?
C9 C8 H8B . . 109.6 ?
H8A C8 H8B . . 108.1 ?
C10 C9 C8 . . 115.3(4) ?
C10 C9 H9A . . 108.5 ?
C8 C9 H9A . . 108.5 ?
C10 C9 H9B . . 108.5 ?
C8 C9 H9B . . 108.5 ?
H9A C9 H9B . . 107.5 ?
N2 C10 C9 . . 114.6(4) ?
N2 C10 H10A . . 108.6 ?
C9 C10 H10A . . 108.6 ?
N2 C10 H10B . . 108.6 ?
C9 C10 H10B . . 108.6 ?
H10A C10 H10B . . 107.6 ?
C12 C11 C16 . . 111.7(4) ?
C12 C11 N2 . . 114.3(3) ?
C16 C11 N2 . . 110.4(3) ?
C12 C11 H11 . . 106.7 ?
C16 C11 H11 . . 106.7 ?
N2 C11 H11 . . 106.7 ?
C11 C12 C13 . . 110.1(4) ?
C11 C12 H12A . . 109.6 ?
C13 C12 H12A . . 109.6 ?
C11 C12 H12B . . 109.6 ?
C13 C12 H12B . . 109.6 ?
H12A C12 H12B . . 108.2 ?
C14 C13 C12 . . 111.0(5) ?
C14 C13 H13A . . 109.4 ?
C12 C13 H13A . . 109.4 ?
C14 C13 H13B . . 109.4 ?
C12 C13 H13B . . 109.4 ?
H13A C13 H13B . . 108.0 ?
C13 C14 C15 . . 111.7(5) ?
C13 C14 H14A . . 109.3 ?
C15 C14 H14A . . 109.3 ?
C13 C14 H14B . . 109.3 ?
C15 C14 H14B . . 109.3 ?
H14A C14 H14B . . 107.9 ?
C14 C15 C16 . . 110.5(4) ?
C14 C15 H15A . . 109.5 ?
C16 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
C16 C15 H15B . . 109.5 ?
H15A C15 H15B . . 108.1 ?
C11 C16 C15 . . 109.1(4) ?
C11 C16 H16A . . 109.9 ?
C15 C16 H16A . . 109.9 ?
C11 C16 H16B . . 109.9 ?
C15 C16 H16B . . 109.9 ?
H16A C16 H16B . . 108.3 ?
O2 C17 C18 . . 119.9(4) ?
O2 C17 C22 . . 124.0(3) ?
C18 C17 C22 . . 116.1(4) ?
C19 C18 C17 . . 122.0(5) ?
C19 C18 Cl3 . . 120.3(4) ?
C17 C18 Cl3 . . 117.7(3) ?
C18 C19 C20 . . 120.2(4) ?
C18 C19 H19 . . 119.9 ?
C20 C19 H19 . . 119.9 ?
C21 C20 C19 . . 120.6(4) ?
C21 C20 Cl4 . . 120.3(5) ?
C19 C20 Cl4 . . 119.1(4) ?
C20 C21 C22 . . 120.3(5) ?
C20 C21 H21 . . 119.8 ?
C22 C21 H21 . . 119.8 ?
C21 C22 C17 . . 120.7(4) ?
C21 C22 C23 . . 118.4(4) ?
C17 C22 C23 . . 120.4(3) ?
N3 C23 C22 . . 125.9(4) ?
N3 C23 H23 . . 117.0 ?
C22 C23 H23 . . 117.0 ?
N3 C24 C25 . . 110.5(3) ?
N3 C24 H24A . . 109.6 ?
C25 C24 H24A . . 109.6 ?
N3 C24 H24B . . 109.6 ?
C25 C24 H24B . . 109.6 ?
H24A C24 H24B . . 108.1 ?
C26 C25 C24 . . 115.3(3) ?
C26 C25 H25A . . 108.4 ?
C24 C25 H25A . . 108.4 ?
C26 C25 H25B . . 108.4 ?
C24 C25 H25B . . 108.4 ?
H25A C25 H25B . . 107.5 ?
N4 C26 C25 . . 116.4(4) ?
N4 C26 H26A . . 108.2 ?
C25 C26 H26A . . 108.2 ?
N4 C26 H26B . . 108.2 ?
C25 C26 H26B . . 108.2 ?
H26A C26 H26B . . 107.3 ?
C32 C27 C28 . . 111.8(4) ?
C32 C27 N4 . . 114.1(3) ?
C28 C27 N4 . . 110.3(3) ?
C32 C27 H27 . . 106.7 ?
C28 C27 H27 . . 106.7 ?
N4 C27 H27 . . 106.7 ?
C27 C28 C29 . . 110.1(4) ?
C27 C28 H28A . . 109.6 ?
C29 C28 H28A . . 109.6 ?
C27 C28 H28B . . 109.6 ?
C29 C28 H28B . . 109.6 ?
H28A C28 H28B . . 108.2 ?
C30 C29 C28 . . 111.6(5) ?
C30 C29 H29A . . 109.3 ?
C28 C29 H29A . . 109.3 ?
C30 C29 H29B . . 109.3 ?
C28 C29 H29B . . 109.3 ?
H29A C29 H29B . . 108.0 ?
C31 C30 C29 . . 111.6(4) ?
C31 C30 H30A . . 109.3 ?
C29 C30 H30A . . 109.3 ?
C31 C30 H30B . . 109.3 ?
C29 C30 H30B . . 109.3 ?
H30A C30 H30B . . 108.0 ?
C30 C31 C32 . . 111.2(5) ?
C30 C31 H31A . . 109.4 ?
C32 C31 H31A . . 109.4 ?
C30 C31 H31B . . 109.4 ?
C32 C31 H31B . . 109.4 ?
H31A C31 H31B . . 108.0 ?
C27 C32 C31 . . 109.5(4) ?
C27 C32 H32A . . 109.8 ?
C31 C32 H32A . . 109.8 ?
C27 C32 H32B . . 109.8 ?
C31 C32 H32B . . 109.8 ?
H32A C32 H32B . . 108.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O2 3_666 1.883(2) ?
Co1 O2 . 1.883(2) y
Co1 N3 3_666 1.926(3) ?
Co1 N3 . 1.926(3) y
Co1 N4 3_666 2.007(3) ?
Co1 N4 . 2.007(3) y
Co2 O1 . 1.886(2) y
Co2 O1 3_576 1.886(2) ?
Co2 N1 . 1.924(3) y
Co2 N1 3_576 1.924(3) ?
Co2 N2 . 2.010(3) y
Co2 N2 3_576 2.010(3) ?
Cl1 C2 . 1.739(5) ?
Cl2 C4 . 1.746(4) ?
Cl3 C18 . 1.738(5) ?
Cl4 C20 . 1.743(5) ?
Cl5 O5 . 1.357(7) ?
Cl5 O4 . 1.361(7) ?
Cl5 O4' . 1.363(9) ?
Cl5 O6' . 1.367(9) ?
Cl5 O3 . 1.377(7) ?
Cl5 O3' . 1.384(8) ?
Cl5 O6 . 1.388(7) ?
Cl5 O5' . 1.390(8) ?
O1 C1 . 1.304(4) ?
O2 C17 . 1.296(4) ?
N1 C7 . 1.274(5) ?
N1 C8 . 1.478(5) ?
N2 C10 . 1.479(5) ?
N2 C11 . 1.518(5) ?
N2 H2 . 0.90(4) ?
N3 C23 . 1.286(5) ?
N3 C24 . 1.472(4) ?
N4 C26 . 1.466(5) ?
N4 C27 . 1.517(5) ?
N4 H4 . 0.90(4) ?
C1 C2 . 1.404(5) ?
C1 C6 . 1.405(5) ?
C2 C3 . 1.379(6) ?
C3 C4 . 1.372(7) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.348(6) ?
C5 C6 . 1.403(5) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.447(5) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.523(6) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.487(6) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.509(6) ?
C11 C16 . 1.512(5) ?
C11 H11 . 0.9800 ?
C12 C13 . 1.515(7) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.493(9) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.501(8) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.543(6) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C18 . 1.416(5) ?
C17 C22 . 1.416(6) ?
C18 C19 . 1.370(6) ?
C19 C20 . 1.378(8) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.357(7) ?
C21 C22 . 1.406(5) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.429(5) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.523(5) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 C26 . 1.482(6) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 C32 . 1.500(5) ?
C27 C28 . 1.512(5) ?
C27 H27 . 0.9800 ?
C28 C29 . 1.523(7) ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
C29 C30 . 1.509(8) ?
C29 H29A . 0.9700 ?
C29 H29B . 0.9700 ?
C30 C31 . 1.503(9) ?
C30 H30A . 0.9700 ?
C30 H30B . 0.9700 ?
C31 C32 . 1.524(6) ?
C31 H31A . 0.9700 ?
C31 H31B . 0.9700 ?
C32 H32A . 0.9700 ?
C32 H32B . 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2 O4 2 0.90(4) 2.55(4) 3.223(8) 132(4)
