#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/19/2211973.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_2211973
loop_
_publ_author_name
'Qi, Jian Ying'
'Yang, Qi Yun'
'Zhou, Zhong Yuan'
'Chan, Albert S. C.'
_publ_section_title
;Tetrabutylammonium
 bis[N,N'-bis(4-chlorophenyl)pyridine-2,6-dicarboxamide(1--)]cobaltate(III)
 monohydrate
;
_journal_coeditor_code           WW2055
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m159
_journal_page_last               m161
_journal_paper_doi               10.1107/S1600536806052627
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C16 H36 N) [Co (C19 H11 Cl2 N3 O2)2], H2 O'
_chemical_formula_moiety
'(C16 H36 N +), (C38 H22 Cl4 Co N6 O4 -), H2 O'
_chemical_formula_sum            'C54 H60 Cl4 Co N7 O5'
_chemical_formula_weight         1087.82
_chemical_name_systematic
;
Tetrabutylammonium
bis[N,N'-bis(4-chlorophenyl)pyridine-2,6-dicarboxamide(1-)]cobalt(III)
monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.154(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9275(17)
_cell_length_b                   24.350(3)
_cell_length_c                   18.267(2)
_cell_measurement_reflns_used    2274
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     5398.1(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36197
_diffrn_reflns_theta_full        27.74
_diffrn_reflns_theta_max         27.74
_diffrn_reflns_theta_min         2.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         12510
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.048P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                6725
_reflns_number_total             12510
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ww2055.cif
_cod_data_source_block           V
_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_cell_volume        5398.2(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211973
_cod_database_fobs_code          2211973
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_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
Co Co1 0.394594(9) 0.503242(5) 0.219506(7) 0.04111(3) Uani d . 1 . .
Cl Cl1 0.67406(3) 0.268790(15) 0.13258(3) 0.13509(16) Uani d . 1 . .
Cl Cl2 0.75212(3) 0.689755(15) 0.50315(2) 0.10753(14) Uani d . 1 . .
Cl Cl3 0.04941(3) 0.43654(2) 0.44187(2) 0.13218(16) Uani d . 1 . .
Cl Cl4 0.08498(4) 0.64035(2) -0.13599(3) 0.1799(2) Uani d . 1 . .
O O1 0.21237(5) 0.39781(3) 0.05580(4) 0.0571(2) Uani d . 1 . .
O O2 0.24856(6) 0.62611(3) 0.29426(5) 0.0855(3) Uani d . 1 . .
O O3 0.54718(6) 0.42118(3) 0.41991(4) 0.0764(3) Uani d . 1 . .
O O4 0.57136(5) 0.56469(3) 0.09472(4) 0.0674(2) Uani d . 1 . .
N N1 0.35796(5) 0.43724(3) 0.15378(4) 0.0417(2) Uani d . 1 . .
N N2 0.24332(5) 0.51107(3) 0.17943(4) 0.0452(2) Uani d . 1 . .
N N3 0.38207(5) 0.57139(3) 0.27370(4) 0.0481(2) Uani d . 1 . .
N N4 0.41092(6) 0.46188(3) 0.31546(4) 0.0476(2) Uani d . 1 . .
N N5 0.54621(5) 0.49410(3) 0.25531(4) 0.0434(2) Uani d . 1 . .
N N6 0.42674(5) 0.54261(3) 0.13628(4) 0.0433(2) Uani d . 1 . .
C C1 0.47403(7) 0.39675(4) 0.08691(6) 0.0565(3) Uani d . 1 . .
H H1A 0.4501 0.4232 0.0480 0.068 Uiso calc R 1 . .
C C2 0.54783(8) 0.35757(4) 0.08288(6) 0.0705(4) Uani d . 1 . .
H H2A 0.5732 0.3573 0.0410 0.085 Uiso calc R 1 . .
C C3 0.58368(8) 0.31950(4) 0.13945(7) 0.0692(4) Uani d . 1 . .
C C4 0.54784(9) 0.31927(4) 0.20207(7) 0.0760(4) Uani d . 1 . .
H H4A 0.5734 0.2930 0.2411 0.091 Uiso calc R 1 . .
C C5 0.47333(8) 0.35861(4) 0.20600(6) 0.0593(3) Uani d . 1 . .
H H5A 0.4488 0.3590 0.2483 0.071 Uiso calc R 1 . .
C C6 0.43497(7) 0.39715(3) 0.14838(5) 0.0423(3) Uani d . 1 . .
C C7 0.25337(7) 0.43273(3) 0.10713(5) 0.0454(3) Uani d . 1 . .
C C8 0.18414(7) 0.47569(4) 0.12549(5) 0.0475(3) Uani d . 1 . .
C C9 0.07175(8) 0.48009(4) 0.09522(6) 0.0658(4) Uani d . 1 . .
H H9A 0.0301 0.4555 0.0577 0.079 Uiso calc R 1 . .
C C10 0.02138(8) 0.52226(5) 0.12197(7) 0.0822(4) Uani d . 1 . .
H H10A -0.0549 0.5260 0.1024 0.099 Uiso calc R 1 . .
C C11 0.08349(8) 0.55811(5) 0.17682(7) 0.0769(4) Uani d . 1 . .
H H11A 0.0502 0.5864 0.1948 0.092 Uiso calc R 1 . .
C C12 0.19648(7) 0.55192(4) 0.20530(6) 0.0573(3) Uani d . 1 . .
C C13 0.27888(7) 0.58716(4) 0.26336(6) 0.0590(3) Uani d . 1 . .
C C14 0.47004(7) 0.59997(3) 0.32877(5) 0.0498(3) Uani d . 1 . .
C C15 0.55108(8) 0.62402(4) 0.30615(6) 0.0653(3) Uani d . 1 . .
H H15A 0.5471 0.6216 0.2544 0.078 Uiso calc R 1 . .
C C16 0.63756(9) 0.65153(4) 0.35917(6) 0.0757(4) Uani d . 1 . .
H H16A 0.6917 0.6676 0.3434 0.091 Uiso calc R 1 . .
C C17 0.64365(9) 0.65516(4) 0.43565(6) 0.0651(4) Uani d . 1 . .
C C18 0.56448(8) 0.63119(4) 0.45945(6) 0.0623(3) Uani d . 1 . .
H H18A 0.5694 0.6333 0.5114 0.075 Uiso calc R 1 . .
C C19 0.47837(8) 0.60418(4) 0.40647(5) 0.0553(3) Uani d . 1 . .
H H19A 0.4244 0.5883 0.4227 0.066 Uiso calc R 1 . .
C C20 0.33367(8) 0.47693(4) 0.41801(5) 0.0583(3) Uani d . 1 . .
H H20A 0.3968 0.4963 0.4463 0.070 Uiso calc R 1 . .
C C21 0.24915(8) 0.47140(5) 0.44682(6) 0.0741(4) Uani d . 1 . .
H H21A 0.2552 0.4868 0.4947 0.089 Uiso calc R 1 . .
C C22 0.15584(8) 0.44311(5) 0.40492(6) 0.0740(4) Uani d . 1 . .
C C23 0.14614(8) 0.41983(5) 0.33522(6) 0.0806(4) Uani d . 1 . .
H H23A 0.0826 0.4007 0.3070 0.097 Uiso calc R 1 . .
C C24 0.23248(8) 0.42501(4) 0.30662(6) 0.0661(3) Uani d . 1 . .
H H24A 0.2269 0.4087 0.2594 0.079 Uiso calc R 1 . .
C C25 0.32540(7) 0.45376(4) 0.34706(5) 0.0479(3) Uani d . 1 . .
C C26 0.51376(8) 0.44727(4) 0.35783(5) 0.0548(3) Uani d . 1 . .
C C27 0.59389(7) 0.46575(4) 0.32023(5) 0.0496(3) Uani d . 1 . .
C C28 0.70419(8) 0.45619(5) 0.34560(6) 0.0676(4) Uani d . 1 . .
H H28A 0.7379 0.4362 0.3909 0.081 Uiso calc R 1 . .
C C29 0.76561(9) 0.47679(5) 0.30274(7) 0.0782(4) Uani d . 1 . .
H H29A 0.8412 0.4707 0.3194 0.094 Uiso calc R 1 . .
C C30 0.71469(8) 0.50627(4) 0.23541(6) 0.0670(4) Uani d . 1 . .
H H30A 0.7552 0.5205 0.2064 0.080 Uiso calc R 1 . .
C C31 0.60359(7) 0.51412(4) 0.21230(5) 0.0475(3) Uani d . 1 . .
C C32 0.53209(7) 0.54302(4) 0.14094(5) 0.0484(3) Uani d . 1 . .
C C33 0.34708(7) 0.56678(4) 0.07034(5) 0.0477(3) Uani d . 1 . .
C C34 0.30079(8) 0.61672(4) 0.07628(7) 0.0755(4) Uani d . 1 . .
H H34A 0.3239 0.6355 0.1235 0.091 Uiso calc R 1 . .
C C35 0.22012(10) 0.63910(5) 0.01235(8) 0.1020(5) Uani d . 1 . .
H H35A 0.1889 0.6728 0.0165 0.122 Uiso calc R 1 . .
C C36 0.18678(9) 0.61178(6) -0.05622(8) 0.0943(5) Uani d . 1 . .
C C37 0.23077(10) 0.56264(5) -0.06379(7) 0.0901(5) Uani d . 1 . .
H H37A 0.2068 0.5441 -0.1112 0.108 Uiso calc R 1 . .
C C38 0.31177(9) 0.54039(4) -0.00016(6) 0.0658(4) Uani d . 1 . .
H H38A 0.3430 0.5068 -0.0052 0.079 Uiso calc R 1 . .
N N7 0.24482(7) 0.22844(3) 0.01502(5) 0.0833(4) Uani d D 1 . .
C C39 0.32473(18) 0.24638(11) -0.02565(12) 0.0904(11) Uani d PD 0.4292(8) A 1
H H39A 0.3976 0.2459 0.0139 0.108 Uiso calc PR 0.4292(8) A 1
H H39D 0.3080 0.2846 -0.0400 0.108 Uiso calc PR 0.4292(8) A 1
C C40 0.3357(3) 0.21775(14) -0.09793(15) 0.1465(18) Uani d PD 0.4292(8) A 1
H H40A 0.2649 0.2022 -0.1287 0.176 Uiso calc PR 0.4292(8) A 1
H H40B 0.3879 0.1878 -0.0809 0.176 Uiso calc PR 0.4292(8) A 1
C C41 0.3748(2) 0.25744(17) -0.1504(2) 0.2064(16) Uani d PD 0.4292(8) A 1
H H41A 0.3518 0.2440 -0.2036 0.248 Uiso calc PR 0.4292(8) A 1
H H41B 0.3447 0.2939 -0.1505 0.248 Uiso calc PR 0.4292(8) A 1
C C42 0.4944(3) 0.2583(2) -0.1157(3) 0.223(2) Uani d PD 0.4292(8) A 1
H H42A 0.5237 0.2840 -0.1433 0.335 Uiso calc PR 0.4292(8) A 1
H H42B 0.5229 0.2223 -0.1189 0.335 Uiso calc PR 0.4292(8) A 1
H H42C 0.5154 0.2691 -0.0620 0.335 Uiso calc PR 0.4292(8) A 1
C C39' 0.31407(16) 0.26238(9) -0.02161(13) 0.1104(10) Uani d PD 0.5708(8) A 2
H H39B 0.2784 0.2973 -0.0399 0.132 Uiso calc PR 0.5708(8) A 2
H H39C 0.3862 0.2696 0.0167 0.132 Uiso calc PR 0.5708(8) A 2
C C40' 0.3254(2) 0.22998(15) -0.08931(15) 0.1870(15) Uani d PD 0.5708(8) A 2
H H40C 0.2629 0.2386 -0.1356 0.224 Uiso calc PR 0.5708(8) A 2
H H40D 0.3211 0.1912 -0.0785 0.224 Uiso calc PR 0.5708(8) A 2
C C41' 0.4363(2) 0.24013(16) -0.10876(18) 0.2155(16) Uani d PD 0.5708(8) A 2
H H41C 0.5000 0.2445 -0.0617 0.259 Uiso calc PR 0.5708(8) A 2
H H41D 0.4497 0.2106 -0.1400 0.259 Uiso calc PR 0.5708(8) A 2
C C42' 0.4101(3) 0.28718(14) -0.1492(2) 0.204(2) Uani d PD 0.5708(8) A 2
H H42D 0.4696 0.2980 -0.1661 0.307 Uiso calc PR 0.5708(8) A 2
H H42E 0.3972 0.3154 -0.1166 0.307 Uiso calc PR 0.5708(8) A 2
H H42F 0.3447 0.2818 -0.1938 0.307 Uiso calc PR 0.5708(8) A 2
C C43 0.26628(19) 0.16780(8) 0.03262(17) 0.0812(11) Uani d PD 0.4292(8) A 1
H H43A 0.2563 0.1475 -0.0150 0.097 Uiso calc PR 0.4292(8) A 1
H H43B 0.2159 0.1533 0.0567 0.097 Uiso calc PR 0.4292(8) A 1
C C44 0.38568(18) 0.16264(9) 0.08848(15) 0.0755(9) Uani d PD 0.4292(8) A 1
H H44A 0.3897 0.1799 0.1372 0.091 Uiso calc PR 0.4292(8) A 1
H H44B 0.4313 0.1842 0.0669 0.091 Uiso calc PR 0.4292(8) A 1
C C45 0.4397(2) 0.10501(12) 0.1085(2) 0.1398(15) Uani d PD 0.4292(8) A 1
H H45A 0.4008 0.0837 0.1357 0.168 Uiso calc PR 0.4292(8) A 1
H H45B 0.4338 0.0858 0.0607 0.168 Uiso calc PR 0.4292(8) A 1
C C46 0.5615(3) 0.11005(16) 0.1597(3) 0.199(2) Uani d PD 0.4292(8) A 1
H H46A 0.5913 0.0741 0.1759 0.298 Uiso calc PR 0.4292(8) A 1
H H46B 0.5678 0.1318 0.2049 0.298 Uiso calc PR 0.4292(8) A 1
H H46C 0.6016 0.1273 0.1305 0.298 Uiso calc PR 0.4292(8) A 1
C C43' 0.29323(15) 0.17318(7) 0.04731(12) 0.0728(7) Uani d PD 0.5708(8) A 2
H H43C 0.2801 0.1484 0.0034 0.087 Uiso calc PR 0.5708(8) A 2
H H43D 0.2514 0.1593 0.0783 0.087 Uiso calc PR 0.5708(8) A 2
C C44' 0.41434(19) 0.16891(9) 0.09659(18) 0.1118(12) Uani d PD 0.5708(8) A 2
H H44C 0.4307 0.1879 0.1460 0.134 Uiso calc PR 0.5708(8) A 2
H H44D 0.4611 0.1832 0.0693 0.134 Uiso calc PR 0.5708(8) A 2
C C45' 0.4268(2) 0.10515(10) 0.1079(2) 0.1587(14) Uani d PD 0.5708(8) A 2
H H45C 0.3727 0.0919 0.1296 0.190 Uiso calc PR 0.5708(8) A 2
H H45D 0.4116 0.0878 0.0575 0.190 Uiso calc PR 0.5708(8) A 2
C C46' 0.5403(2) 0.08858(13) 0.1610(2) 0.1550(14) Uani d PD 0.5708(8) A 2
H H46D 0.5484 0.0495 0.1585 0.232 Uiso calc PR 0.5708(8) A 2
H H46E 0.5499 0.0991 0.2136 0.232 Uiso calc PR 0.5708(8) A 2
H H46F 0.5947 0.1065 0.1446 0.232 Uiso calc PR 0.5708(8) A 2
C C47 0.2605(2) 0.26617(9) 0.08394(12) 0.0816(11) Uani d PD 0.4292(8) A 1
H H47A 0.2444 0.3038 0.0660 0.098 Uiso calc PR 0.4292(8) A 1
H H47B 0.3364 0.2645 0.1191 0.098 Uiso calc PR 0.4292(8) A 1
C C48 0.18267(19) 0.24808(8) 0.12683(13) 0.0750(11) Uani d PD 0.4292(8) A 1
H H48A 0.1094 0.2440 0.0885 0.090 Uiso calc PR 0.4292(8) A 1
H H48B 0.2060 0.2121 0.1491 0.090 Uiso calc PR 0.4292(8) A 1
C C49 0.1745(2) 0.28578(11) 0.19196(16) 0.1161(16) Uani d PD 0.4292(8) A 1
H H49A 0.2480 0.2931 0.2284 0.139 Uiso calc PR 0.4292(8) A 1
H H49B 0.1421 0.3205 0.1696 0.139 Uiso calc PR 0.4292(8) A 1
C C50 0.1047(2) 0.25999(12) 0.23561(17) 0.1154(14) Uani d PD 0.4292(8) A 1
H H50A 0.1019 0.2844 0.2761 0.173 Uiso calc PR 0.4292(8) A 1
H H50B 0.1370 0.2257 0.2582 0.173 Uiso calc PR 0.4292(8) A 1
H H50C 0.0314 0.2536 0.1999 0.173 Uiso calc PR 0.4292(8) A 1
C C47' 0.24373(16) 0.26278(7) 0.08373(11) 0.0817(9) Uani d PD 0.5708(8) A 2
H H47C 0.2279 0.3004 0.0658 0.098 Uiso calc PR 0.5708(8) A 2
H H47D 0.3177 0.2624 0.1219 0.098 Uiso calc PR 0.5708(8) A 2
C C48' 0.16449(19) 0.24743(10) 0.12597(14) 0.0971(10) Uani d PD 0.5708(8) A 2
H H48C 0.1735 0.2093 0.1424 0.117 Uiso calc PR 0.5708(8) A 2
H H48D 0.0886 0.2535 0.0930 0.117 Uiso calc PR 0.5708(8) A 2
C C49' 0.1979(2) 0.28601(10) 0.19613(13) 0.1066(11) Uani d PD 0.5708(8) A 2
H H49C 0.2759 0.2819 0.2252 0.128 Uiso calc PR 0.5708(8) A 2
H H49D 0.1846 0.3237 0.1783 0.128 Uiso calc PR 0.5708(8) A 2
C C50' 0.1327(2) 0.27319(11) 0.24838(16) 0.1203(13) Uani d PD 0.5708(8) A 2
H H50D 0.1573 0.2963 0.2937 0.180 Uiso calc PR 0.5708(8) A 2
H H50E 0.1435 0.2354 0.2641 0.180 Uiso calc PR 0.5708(8) A 2
H H50F 0.0559 0.2797 0.2206 0.180 Uiso calc PR 0.5708(8) A 2
C C51 0.13468(19) 0.21263(9) -0.04494(16) 0.0822(10) Uani d PD 0.4292(8) A 1
H H51A 0.0865 0.1971 -0.0198 0.099 Uiso calc PR 0.4292(8) A 1
H H51B 0.1445 0.1859 -0.0814 0.099 Uiso calc PR 0.4292(8) A 1
C C52 0.08675(18) 0.26606(10) -0.08681(18) 0.0950(12) Uani d PD 0.4292(8) A 1
H H52A 0.1180 0.2750 -0.1266 0.114 Uiso calc PR 0.4292(8) A 1
H H52B 0.0991 0.2965 -0.0505 0.114 Uiso calc PR 0.4292(8) A 1
C C53 -0.0374(2) 0.25203(11) -0.1232(2) 0.1191(14) Uani d PD 0.4292(8) A 1
H H53A -0.0502 0.2266 -0.1664 0.143 Uiso calc PR 0.4292(8) A 1
H H53B -0.0638 0.2355 -0.0847 0.143 Uiso calc PR 0.4292(8) A 1
C C54 -0.0949(3) 0.30555(13) -0.1513(2) 0.1514(19) Uani d PD 0.4292(8) A 1
H H54A -0.1720 0.2990 -0.1778 0.227 Uiso calc PR 0.4292(8) A 1
H H54B -0.0640 0.3226 -0.1864 0.227 Uiso calc PR 0.4292(8) A 1
H H54C -0.0854 0.3293 -0.1075 0.227 Uiso calc PR 0.4292(8) A 1
C C51' 0.12366(16) 0.23135(9) -0.03670(14) 0.0924(9) Uani d PD 0.5708(8) A 2
H H51C 0.0831 0.2084 -0.0126 0.111 Uiso calc PR 0.5708(8) A 2
H H51D 0.1175 0.2142 -0.0859 0.111 Uiso calc PR 0.5708(8) A 2
C C52' 0.0616(2) 0.28719(11) -0.05636(16) 0.1187(12) Uani d PD 0.5708(8) A 2
H H52C 0.0946 0.3096 -0.0863 0.142 Uiso calc PR 0.5708(8) A 2
H H52D 0.0694 0.3065 -0.0083 0.142 Uiso calc PR 0.5708(8) A 2
C C53' -0.0686(3) 0.27867(16) -0.10583(18) 0.1899(19) Uani d PD 0.5708(8) A 2
H H53C -0.0973 0.2435 -0.0969 0.228 Uiso calc PR 0.5708(8) A 2
H H53D -0.1148 0.3085 -0.1001 0.228 Uiso calc PR 0.5708(8) A 2
C C54' -0.0435(3) 0.28112(16) -0.1787(2) 0.211(2) Uani d PD 0.5708(8) A 2
H H54D -0.1105 0.2774 -0.2225 0.316 Uiso calc PR 0.5708(8) A 2
H H54E 0.0059 0.2518 -0.1792 0.316 Uiso calc PR 0.5708(8) A 2
H H54F -0.0097 0.3157 -0.1817 0.316 Uiso calc PR 0.5708(8) A 2
O O1W 0.21499(6) 0.40196(4) -0.09995(5) 0.0986(3) Uani d . 1 . .
H H1WA 0.2795 0.4114 -0.0997 0.118 Uiso d . 1 . .
H H1WB 0.2190 0.4019 -0.0519 0.118 Uiso d . 1 . .
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
_geom_angle_publ_flag
N2 Co1 N5 177.35(3) ?
N2 Co1 N1 80.95(3) y
N5 Co1 N1 96.91(3) y
N6 Co1 N1 89.82(3) y
N2 Co1 N3 81.54(3) y
N5 Co1 N3 100.61(3) y
N6 Co1 N3 93.10(3) y
N1 Co1 N3 162.47(3) ?
N1 Co1 N4 93.15(3) y
N2 Co1 N4 100.36(3) y
N3 Co1 N4 89.18(3) y
N5 Co1 N4 81.28(3) y
N6 Co1 N4 162.71(3) ?
N2 Co1 N6 96.94(3) y
N5 Co1 N6 81.45(3) y
C7 N1 C6 118.67(7) ?
C7 N1 Co1 115.90(6) ?
C6 N1 Co1 125.26(5) ?
C12 N2 C8 121.94(7) ?
C12 N2 Co1 119.00(6) ?
C8 N2 Co1 119.06(6) ?
C13 N3 C14 118.52(8) ?
C13 N3 Co1 114.97(6) ?
C14 N3 Co1 125.97(6) ?
C26 N4 C25 118.95(8) ?
C26 N4 Co1 115.61(7) ?
C25 N4 Co1 124.81(5) ?
C27 N5 C31 122.10(8) ?
C27 N5 Co1 119.16(7) ?
C31 N5 Co1 118.66(5) ?
C32 N6 C33 118.57(8) ?
C32 N6 Co1 116.02(5) ?
C33 N6 Co1 125.26(6) ?
C2 C1 C6 120.36(9) ?
C2 C1 H1A 119.8 ?
C6 C1 H1A 119.8 ?
C3 C2 C1 120.04(11) ?
C3 C2 H2A 120.0 ?
C1 C2 H2A 120.0 ?
C2 C3 C4 121.08(10) ?
C2 C3 Cl1 119.81(10) ?
C4 C3 Cl1 119.09(8) ?
C3 C4 C5 118.87(10) ?
C3 C4 H4A 120.6 ?
C5 C4 H4A 120.6 ?
C6 C5 C4 120.73(11) ?
C6 C5 H5A 119.6 ?
C4 C5 H5A 119.6 ?
C5 C6 C1 118.91(9) ?
C5 C6 N1 119.60(9) ?
C1 C6 N1 121.47(8) ?
O1 C7 N1 127.98(8) ?
O1 C7 C8 121.22(7) ?
N1 C7 C8 110.77(7) ?
N2 C8 C9 120.43(9) ?
N2 C8 C7 112.59(7) ?
C9 C8 C7 126.93(8) ?
C8 C9 C10 118.41(9) ?
C8 C9 H9A 120.8 ?
C10 C9 H9A 120.8 ?
C11 C10 C9 120.17(10) ?
C11 C10 H10A 119.9 ?
C9 C10 H10A 119.9 ?
C10 C11 C12 119.11(11) ?
C10 C11 H11A 120.4 ?
C12 C11 H11A 120.4 ?
N2 C12 C11 119.94(9) ?
N2 C12 C13 112.44(8) ?
C11 C12 C13 127.61(10) ?
O2 C13 N3 127.90(8) ?
O2 C13 C12 120.43(8) ?
N3 C13 C12 111.65(8) ?
C15 C14 C19 118.30(8) ?
C15 C14 N3 120.16(9) ?
C19 C14 N3 121.54(9) ?
C16 C15 C14 120.80(10) ?
C16 C15 H15A 119.6 ?
C14 C15 H15A 119.6 ?
C17 C16 C15 119.68(11) ?
C17 C16 H16A 120.2 ?
C15 C16 H16A 120.2 ?
C18 C17 C16 120.44(9) ?
C18 C17 Cl2 119.34(9) ?
C16 C17 Cl2 120.21(9) ?
C19 C18 C17 119.66(10) ?
C19 C18 H18A 120.2 ?
C17 C18 H18A 120.2 ?
C18 C19 C14 121.11(10) ?
C18 C19 H19A 119.4 ?
C14 C19 H19A 119.4 ?
C21 C20 C25 120.28(9) ?
C21 C20 H20A 119.9 ?
C25 C20 H20A 119.9 ?
C22 C21 C20 119.90(10) ?
C22 C21 H21A 120.0 ?
C20 C21 H21A 120.0 ?
C23 C22 C21 120.80(11) ?
C23 C22 Cl3 119.73(8) ?
C21 C22 Cl3 119.47(9) ?
C22 C23 C24 119.12(10) ?
C22 C23 H23A 120.4 ?
C24 C23 H23A 120.4 ?
C25 C24 C23 120.85(10) ?
C25 C24 H24A 119.6 ?
C23 C24 H24A 119.6 ?
C24 C25 C20 119.03(10) ?
C24 C25 N4 120.78(9) ?
C20 C25 N4 120.14(8) ?
O3 C26 N4 129.04(10) ?
O3 C26 C27 119.72(8) ?
N4 C26 C27 111.24(8) ?
N5 C27 C28 120.25(10) ?
N5 C27 C26 112.65(8) ?
C28 C27 C26 127.10(9) ?
C27 C28 C29 118.89(9) ?
C27 C28 H28A 120.6 ?
C29 C28 H28A 120.6 ?
C30 C29 C28 120.09(10) ?
C30 C29 H29A 120.0 ?
C28 C29 H29A 120.0 ?
C31 C30 C29 118.49(11) ?
C31 C30 H30A 120.8 ?
C29 C30 H30A 120.8 ?
N5 C31 C30 120.18(8) ?
N5 C31 C32 112.45(8) ?
C30 C31 C32 127.37(10) ?
O4 C32 N6 127.33(8) ?
O4 C32 C31 121.31(8) ?
N6 C32 C31 111.35(8) ?
C38 C33 C34 118.42(8) ?
C38 C33 N6 120.95(8) ?
C34 C33 N6 120.60(8) ?
C33 C34 C35 120.26(11) ?
C33 C34 H34A 119.9 ?
C35 C34 H34A 119.9 ?
C36 C35 C34 119.75(12) ?
C36 C35 H35A 120.1 ?
C34 C35 H35A 120.1 ?
C35 C36 C37 121.31(11) ?
C35 C36 Cl4 119.21(11) ?
C37 C36 Cl4 119.49(10) ?
C36 C37 C38 119.03(11) ?
C36 C37 H37A 120.5 ?
C38 C37 H37A 120.5 ?
C33 C38 C37 121.23(10) ?
C33 C38 H38A 119.4 ?
C37 C38 H38A 119.4 ?
C47 N7 C39 108.12(14) ?
C43 N7 C39 106.03(16) ?
C51 N7 C39 110.18(15) ?
C40 C39 H39A 106.3 ?
N7 C39 H39D 106.3 ?
C40 C39 H39D 106.2 ?
H39A C39 H39D 106.4 ?
C39 C40 C41 112.9(3) ?
C39 C40 H40A 109.0 ?
C41 C40 H40A 109.0 ?
C39 C40 H40B 109.0 ?
C41 C40 H40B 109.0 ?
H40A C40 H40B 107.8 ?
C42 C41 C40 105.2(3) ?
C42 C41 H41A 110.7 ?
C40 C41 H41A 110.7 ?
C42 C41 H41B 110.7 ?
C40 C41 H41B 110.7 ?
H41A C41 H41B 108.8 ?
C41 C42 H42A 109.5 ?
C41 C42 H42B 109.5 ?
H42A C42 H42B 109.5 ?
C41 C42 H42C 109.5 ?
H42A C42 H42C 109.5 ?
H42B C42 H42C 109.5 ?
C39' C40' H40C 108.2 ?
C41' C40' H40C 108.2 ?
C39' C40' H40D 108.2 ?
C41' C40' H40D 108.2 ?
H40C C40' H40D 107.4 ?
C42' C41' H41C 111.7 ?
C40' C41' H41C 111.7 ?
C42' C41' H41D 111.7 ?
C40' C41' H41D 111.7 ?
H41C C41' H41D 109.5 ?
C41' C42' H42D 109.5 ?
C41' C42' H42E 109.5 ?
H42D C42' H42E 109.5 ?
C41' C42' H42F 109.5 ?
H42D C42' H42F 109.5 ?
H42E C42' H42F 109.5 ?
N7 C43 H43A 110.4 ?
C44 C43 H43A 110.4 ?
N7 C43 H43B 110.4 ?
C44 C43 H43B 110.4 ?
H43A C43 H43B 108.6 ?
C43 C44 C45 119.85(18) ?
C43 C44 H44A 107.4 ?
C45 C44 H44A 107.4 ?
C43 C44 H44B 107.4 ?
C45 C44 H44B 107.4 ?
H44A C44 H44B 106.9 ?
C46 C45 C44 110.8(2) ?
C46 C45 H45A 109.5 ?
C44 C45 H45A 109.5 ?
C46 C45 H45B 109.5 ?
C44 C45 H45B 109.5 ?
H45A C45 H45B 108.1 ?
C45 C46 H46A 109.5 ?
C45 C46 H46B 109.5 ?
H46A C46 H46B 109.5 ?
C45 C46 H46C 109.5 ?
H46A C46 H46C 109.5 ?
H46B C46 H46C 109.5 ?
C43' C44' H44C 111.6 ?
C45' C44' H44C 111.6 ?
C43' C44' H44D 111.7 ?
C45' C44' H44D 111.7 ?
H44C C44' H44D 109.4 ?
C46' C45' C44' 112.5(2) ?
C46' C45' H45C 109.1 ?
C44' C45' H45C 109.1 ?
C46' C45' H45D 109.1 ?
C44' C45' H45D 109.1 ?
H45C C45' H45D 107.8 ?
C45' C46' H46D 109.5 ?
C45' C46' H46E 109.5 ?
H46D C46' H46E 109.5 ?
C45' C46' H46F 109.5 ?
H46D C46' H46F 109.5 ?
H46E C46' H46F 109.5 ?
N7 C47 C48 109.02(16) ?
N7 C47 H47A 109.9 ?
C48 C47 H47A 109.9 ?
N7 C47 H47B 109.9 ?
C48 C47 H47B 109.9 ?
H47A C47 H47B 108.3 ?
C49 C48 H48A 108.0 ?
C47 C48 H48A 108.0 ?
C49 C48 H48B 108.0 ?
C47 C48 H48B 108.0 ?
H48A C48 H48B 107.3 ?
C50 C49 C48 111.6(2) ?
C50 C49 H49A 109.3 ?
C48 C49 H49A 109.3 ?
C50 C49 H49B 109.3 ?
C48 C49 H49B 109.3 ?
H49A C49 H49B 108.0 ?
C49 C50 H50A 109.5 ?
C49 C50 H50B 109.5 ?
H50A C50 H50B 109.5 ?
C49 C50 H50C 109.5 ?
H50A C50 H50C 109.5 ?
H50B C50 H50C 109.5 ?
C47' C48' H48C 111.1 ?
C49' C48' H48C 111.1 ?
C47' C48' H48D 111.1 ?
C49' C48' H48D 111.1 ?
H48C C48' H48D 109.1 ?
C50' C49' C48' 110.2(2) ?
C50' C49' H49C 109.6 ?
C48' C49' H49C 109.6 ?
C50' C49' H49D 109.6 ?
C48' C49' H49D 109.6 ?
H49C C49' H49D 108.1 ?
C49' C50' H50D 109.5 ?
C49' C50' H50E 109.5 ?
H50D C50' H50E 109.5 ?
C49' C50' H50F 109.5 ?
H50D C50' H50F 109.5 ?
H50E C50' H50F 109.5 ?
N7 C51 H51A 110.7 ?
C52 C51 H51A 110.7 ?
N7 C51 H51B 110.7 ?
C52 C51 H51B 110.7 ?
H51A C51 H51B 108.8 ?
C51 C52 H52A 111.4 ?
C53 C52 H52A 111.4 ?
C51 C52 H52B 111.4 ?
C53 C52 H52B 111.3 ?
H52A C52 H52B 109.2 ?
C54 C53 H53A 110.6 ?
C52 C53 H53A 110.5 ?
C54 C53 H53B 110.6 ?
C52 C53 H53B 110.6 ?
H53A C53 H53B 108.7 ?
C53 C54 H54A 109.5 ?
C53 C54 H54B 109.5 ?
H54A C54 H54B 109.5 ?
C53 C54 H54C 109.5 ?
H54A C54 H54C 109.5 ?
H54B C54 H54C 109.5 ?
C51' C52' H52C 109.3 ?
C53' C52' H52C 109.3 ?
C51' C52' H52D 109.3 ?
C53' C52' H52D 109.3 ?
H52C C52' H52D 107.9 ?
C54' C53' H53C 113.7 ?
C52' C53' H53C 113.7 ?
C54' C53' H53D 113.7 ?
C52' C53' H53D 113.8 ?
H53C C53' H53D 111.0 ?
C53' C54' H54D 109.5 ?
C53' C54' H54E 109.5 ?
H54D C54' H54E 109.5 ?
C53' C54' H54F 109.5 ?
H54D C54' H54F 109.5 ?
H54E C54' H54F 109.5 ?
H1WA O1W H1WB 106.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N1 1.9638(7) y
Co1 N2 1.8466(7) y
Co1 N3 1.9673(8) y
Co1 N4 1.9688(8) y
Co1 N5 1.8535(7) y
Co1 N6 1.9592(8) y
Cl1 C3 1.7340(11) ?
Cl2 C17 1.7335(10) ?
Cl3 C22 1.7362(12) ?
Cl4 C36 1.7372(12) ?
O1 C7 1.2411(10) ?
O2 C13 1.2345(13) ?
O3 C26 1.2404(11) ?
O4 C32 1.2426(12) ?
N1 C7 1.3314(10) ?
N1 C6 1.4220(11) ?
N2 C12 1.3329(12) ?
N2 C8 1.3338(11) ?
N3 C13 1.3376(12) ?
N3 C14 1.4146(10) ?
N4 C26 1.3357(11) ?
N4 C25 1.4265(13) ?
N5 C27 1.3263(11) ?
N5 C31 1.3442(13) ?
N6 C32 1.3350(12) ?
N6 C33 1.4154(10) ?
C1 C2 1.3690(14) ?
C1 C6 1.3807(14) ?
C1 H1A 0.9300 ?
C2 C3 1.3462(15) ?
C2 H2A 0.9300 ?
C3 C4 1.3741(18) ?
C4 C5 1.3779(15) ?
C4 H4A 0.9300 ?
C5 C6 1.3691(12) ?
C5 H5A 0.9300 ?
C7 C8 1.4882(13) ?
C8 C9 1.3692(12) ?
C9 C10 1.3917(17) ?
C9 H9A 0.9300 ?
C10 C11 1.3625(15) ?
C10 H10A 0.9300 ?
C11 C12 1.3796(13) ?
C11 H11A 0.9300 ?
C12 C13 1.4891(12) ?
C14 C15 1.3820(15) ?
C14 C19 1.3897(14) ?
C15 C16 1.3749(13) ?
C15 H15A 0.9300 ?
C16 C17 1.3748(17) ?
C16 H16A 0.9300 ?
C17 C18 1.3725(16) ?
C18 C19 1.3660(12) ?
C18 H18A 0.9300 ?
C19 H19A 0.9300 ?
C20 C21 1.3730(16) ?
C20 C25 1.3833(13) ?
C20 H20A 0.9300 ?
C21 C22 1.3709(14) ?
C21 H21A 0.9300 ?
C22 C23 1.3594(16) ?
C23 C24 1.3917(17) ?
C23 H23A 0.9300 ?
C24 C25 1.3665(13) ?
C24 H24A 0.9300 ?
C26 C27 1.4958(15) ?
C27 C28 1.3590(13) ?
C28 C29 1.3870(17) ?
C28 H28A 0.9300 ?
C29 C30 1.3796(15) ?
C29 H29A 0.9300 ?
C30 C31 1.3637(13) ?
C30 H30A 0.9300 ?
C31 C32 1.4895(12) ?
C33 C38 1.3692(13) ?
C33 C34 1.3760(14) ?
C34 C35 1.3818(15) ?
C34 H34A 0.9300 ?
C35 C36 1.3510(19) ?
C35 H35A 0.9300 ?
C36 C37 1.3521(19) ?
C37 C38 1.3794(14) ?
C37 H37A 0.9300 ?
C38 H38A 0.9300 ?
N7 C47' 1.512(2) ?
N7 C43' 1.5152(19) ?
N7 C47 1.515(2) ?
N7 C43 1.516(2) ?
N7 C51 1.517(2) ?
N7 C51' 1.5268(19) ?
N7 C39 1.529(3) ?
N7 C39' 1.531(2) ?
C39 C40 1.542(4) ?
C39 H39A 0.9700 ?
C39 H39D 0.9700 ?
C40 C41 1.562(5) ?
C40 H40A 0.9700 ?
C40 H40B 0.9700 ?
C41 C42 1.455(4) ?
C41 H41A 0.9700 ?
C41 H41B 0.9700 ?
C42 H42A 0.9600 ?
C42 H42B 0.9600 ?
C42 H42C 0.9600 ?
C39' C40' 1.516(4) ?
C39' H39B 0.9700 ?
C39' H39C 0.9700 ?
C40' C41' 1.610(4) ?
C40' H40C 0.9700 ?
C40' H40D 0.9700 ?
C41' C42' 1.342(5) ?
C41' H41C 0.9700 ?
C41' H41D 0.9700 ?
C42' H42D 0.9600 ?
C42' H42E 0.9600 ?
C42' H42F 0.9600 ?
C43 C44 1.534(3) ?
C43 H43A 0.9700 ?
C43 H43B 0.9700 ?
C44 C45 1.554(4) ?
C44 H44A 0.9700 ?
C44 H44B 0.9700 ?
C45 C46 1.535(4) ?
C45 H45A 0.9700 ?
C45 H45B 0.9700 ?
C46 H46A 0.9600 ?
C46 H46B 0.9600 ?
C46 H46C 0.9600 ?
C43' C44' 1.517(3) ?
C43' H43C 0.9700 ?
C43' H43D 0.9700 ?
C44' C45' 1.567(3) ?
C44' H44C 0.9700 ?
C44' H44D 0.9700 ?
C45' C46' 1.508(4) ?
C45' H45C 0.9700 ?
C45' H45D 0.9700 ?
C46' H46D 0.9600 ?
C46' H46E 0.9600 ?
C46' H46F 0.9600 ?
C47 C48 1.538(4) ?
C47 H47A 0.9700 ?
C47 H47B 0.9700 ?
C48 C49 1.535(4) ?
C48 H48A 0.9700 ?
C48 H48B 0.9700 ?
C49 C50 1.530(4) ?
C49 H49A 0.9700 ?
C49 H49B 0.9700 ?
C50 H50A 0.9600 ?
C50 H50B 0.9600 ?
C50 H50C 0.9600 ?
C47' C48' 1.526(3) ?
C47' H47C 0.9700 ?
C47' H47D 0.9700 ?
C48' C49' 1.527(3) ?
C48' H48C 0.9700 ?
C48' H48D 0.9700 ?
C49' C50' 1.507(4) ?
C49' H49C 0.9700 ?
C49' H49D 0.9700 ?
C50' H50D 0.9600 ?
C50' H50E 0.9600 ?
C50' H50F 0.9600 ?
C51 C52 1.528(3) ?
C51 H51A 0.9700 ?
C51 H51B 0.9700 ?
C52 C53 1.549(3) ?
C52 H52A 0.9700 ?
C52 H52B 0.9700 ?
C53 C54 1.500(4) ?
C53 H53A 0.9700 ?
C53 H53B 0.9700 ?
C54 H54A 0.9600 ?
C54 H54B 0.9600 ?
C54 H54C 0.9600 ?
C51' C52' 1.557(3) ?
C51' H51C 0.9700 ?
C51' H51D 0.9700 ?
C52' C53' 1.626(4) ?
C52' H52C 0.9700 ?
C52' H52D 0.9700 ?
C53' C54' 1.475(5) ?
C53' H53C 0.9700 ?
C53' H53D 0.9700 ?
C54' H54D 0.9600 ?
C54' H54E 0.9600 ?
C54' H54F 0.9600 ?
O1W H1WA 0.8636 ?
O1W H1WB 0.8608 ?
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
O1W H1WA O4 3_665 0.86 1.99 2.8487(11) 177.4
O1W H1WB O1 . 0.86 2.00 2.8588(12) 173.8
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
N2 Co1 N1 C7 7.99(7)
N5 Co1 N1 C7 -170.43(7)
N6 Co1 N1 C7 -89.06(7)
N3 Co1 N1 C7 10.71(14)
N4 Co1 N1 C7 107.98(7)
N2 Co1 N1 C6 -176.94(7)
N5 Co1 N1 C6 4.64(7)
N6 Co1 N1 C6 86.01(7)
N3 Co1 N1 C6 -174.23(9)
N4 Co1 N1 C6 -76.95(7)
N6 Co1 N2 C12 -96.28(8)
N1 Co1 N2 C12 175.01(8)
N3 Co1 N2 C12 -4.17(7)
N4 Co1 N2 C12 83.43(8)
N6 Co1 N2 C8 83.72(7)
N1 Co1 N2 C8 -4.99(7)
N3 Co1 N2 C8 175.83(8)
N4 Co1 N2 C8 -96.57(7)
N2 Co1 N3 C13 5.88(7)
N5 Co1 N3 C13 -175.69(7)
N6 Co1 N3 C13 102.44(7)
N1 Co1 N3 C13 3.17(15)
N4 Co1 N3 C13 -94.72(7)
N2 Co1 N3 C14 177.28(8)
N5 Co1 N3 C14 -4.29(8)
N6 Co1 N3 C14 -86.16(8)
N1 Co1 N3 C14 174.57(9)
N4 Co1 N3 C14 76.68(8)
N2 Co1 N4 C26 177.41(7)
N5 Co1 N4 C26 -0.47(7)
N6 Co1 N4 C26 -3.54(14)
N1 Co1 N4 C26 96.04(7)
N3 Co1 N4 C26 -101.34(7)
N2 Co1 N4 C25 -11.81(7)
N5 Co1 N4 C25 170.31(7)
N6 Co1 N4 C25 167.24(9)
N1 Co1 N4 C25 -93.18(7)
N3 Co1 N4 C25 69.44(7)
N6 Co1 N5 C27 -178.92(7)
N1 Co1 N5 C27 -90.14(7)
N3 Co1 N5 C27 89.51(7)
N4 Co1 N5 C27 2.00(7)
N6 Co1 N5 C31 -2.26(6)
N1 Co1 N5 C31 86.52(7)
N3 Co1 N5 C31 -93.83(7)
N4 Co1 N5 C31 178.67(7)
N2 Co1 N6 C32 -175.47(6)
N5 Co1 N6 C32 2.41(6)
N1 Co1 N6 C32 -94.61(6)
N3 Co1 N6 C32 102.68(6)
N4 Co1 N6 C32 5.47(14)
N2 Co1 N6 C33 0.00(7)
N5 Co1 N6 C33 177.88(7)
N1 Co1 N6 C33 80.86(7)
N3 Co1 N6 C33 -81.85(7)
N4 Co1 N6 C33 -179.05(9)
C6 C1 C2 C3 -0.73(14)
C1 C2 C3 C4 -0.34(15)
C1 C2 C3 Cl1 178.13(7)
C2 C3 C4 C5 0.52(15)
Cl1 C3 C4 C5 -177.96(8)
C3 C4 C5 C6 0.38(15)
C4 C5 C6 C1 -1.41(13)
C4 C5 C6 N1 179.90(8)
C2 C1 C6 C5 1.60(13)
C2 C1 C6 N1 -179.74(8)
C7 N1 C6 C5 -106.56(10)
Co1 N1 C6 C5 78.50(10)
C7 N1 C6 C1 74.79(11)
Co1 N1 C6 C1 -100.15(8)
C6 N1 C7 O1 -2.33(15)
Co1 N1 C7 O1 173.08(8)
C6 N1 C7 C8 175.64(8)
Co1 N1 C7 C8 -8.95(10)
C12 N2 C8 C9 -0.64(15)
Co1 N2 C8 C9 179.36(8)
C12 N2 C8 C7 -178.47(9)
Co1 N2 C8 C7 1.53(11)
O1 C7 C8 N2 -176.91(9)
N1 C7 C8 N2 4.97(11)
O1 C7 C8 C9 5.44(16)
N1 C7 C8 C9 -172.69(10)
N2 C8 C9 C10 0.15(16)
C7 C8 C9 C10 177.64(10)
C8 C9 C10 C11 0.20(18)
C9 C10 C11 C12 -0.07(19)
C8 N2 C12 C11 0.78(15)
Co1 N2 C12 C11 -179.22(8)
C8 N2 C12 C13 -178.12(9)
Co1 N2 C12 C13 1.88(11)
C10 C11 C12 N2 -0.41(17)
C10 C11 C12 C13 178.30(11)
C14 N3 C13 O2 3.16(16)
Co1 N3 C13 O2 175.25(9)
C14 N3 C13 C12 -178.34(8)
Co1 N3 C13 C12 -6.26(11)
N2 C12 C13 O2 -178.35(9)
C11 C12 C13 O2 2.86(18)
N2 C12 C13 N3 3.03(13)
C11 C12 C13 N3 -175.76(11)
C13 N3 C14 C15 -123.39(10)
Co1 N3 C14 C15 65.49(10)
C13 N3 C14 C19 57.34(12)
Co1 N3 C14 C19 -113.78(9)
C19 C14 C15 C16 -0.17(14)
N3 C14 C15 C16 -179.45(9)
C14 C15 C16 C17 0.04(16)
C15 C16 C17 C18 0.48(16)
C15 C16 C17 Cl2 -179.95(8)
C16 C17 C18 C19 -0.86(15)
Cl2 C17 C18 C19 179.57(8)
C17 C18 C19 C14 0.74(15)
C15 C14 C19 C18 -0.22(14)
N3 C14 C19 C18 179.06(8)
C25 C20 C21 C22 -0.42(16)
C20 C21 C22 C23 0.69(17)
C20 C21 C22 Cl3 -179.86(8)
C21 C22 C23 C24 0.00(17)
Cl3 C22 C23 C24 -179.44(9)
C22 C23 C24 C25 -0.99(17)
C23 C24 C25 C20 1.25(15)
C23 C24 C25 N4 -176.15(9)
C21 C20 C25 C24 -0.55(14)
C21 C20 C25 N4 176.88(9)
C26 N4 C25 C24 -126.12(10)
Co1 N4 C25 C24 63.38(11)
C26 N4 C25 C20 56.50(12)
Co1 N4 C25 C20 -114.00(8)
C25 N4 C26 O3 8.90(15)
Co1 N4 C26 O3 -179.75(9)
C25 N4 C26 C27 -172.24(7)
Co1 N4 C26 C27 -0.89(10)
C31 N5 C27 C28 0.23(14)
Co1 N5 C27 C28 176.77(7)
C31 N5 C27 C26 -179.52(8)
Co1 N5 C27 C26 -2.98(10)
O3 C26 C27 N5 -178.64(9)
N4 C26 C27 N5 2.38(11)
O3 C26 C27 C28 1.64(16)
N4 C26 C27 C28 -177.34(10)
N5 C27 C28 C29 0.35(15)
C26 C27 C28 C29 -179.94(10)
C27 C28 C29 C30 -0.24(17)
C28 C29 C30 C31 -0.43(17)
C27 N5 C31 C30 -0.92(13)
Co1 N5 C31 C30 -177.48(7)
C27 N5 C31 C32 178.30(8)
Co1 N5 C31 C32 1.74(10)
C29 C30 C31 N5 1.00(15)
C29 C30 C31 C32 -178.09(10)
C33 N6 C32 O4 3.36(14)
Co1 N6 C32 O4 179.15(8)
C33 N6 C32 C31 -177.85(7)
Co1 N6 C32 C31 -2.06(9)
N5 C31 C32 O4 179.17(8)
C30 C31 C32 O4 -1.68(15)
N5 C31 C32 N6 0.30(11)
C30 C31 C32 N6 179.45(9)
C32 N6 C33 C38 76.15(12)
Co1 N6 C33 C38 -99.22(11)
C32 N6 C33 C34 -105.87(11)
Co1 N6 C33 C34 78.76(11)
C38 C33 C34 C35 0.43(17)
N6 C33 C34 C35 -177.60(11)
C33 C34 C35 C36 -0.1(2)
C34 C35 C36 C37 0.1(2)
C34 C35 C36 Cl4 179.80(11)
C35 C36 C37 C38 -0.4(2)
Cl4 C36 C37 C38 179.82(10)
C34 C33 C38 C37 -0.82(17)
N6 C33 C38 C37 177.20(11)
C36 C37 C38 C33 0.8(2)
C47 N7 C39 C40 179.0(2)
C43 N7 C39 C40 52.9(2)
C51 N7 C39 C40 -40.8(3)
N7 C39 C40 C41 151.8(2)
C39 C40 C41 C42 84.6(4)
C51' N7 C39' C40' -75.94(19)
C39' C40' C41' C42' -80.1(3)
C47 N7 C43 C44 -58.2(3)
C51 N7 C43 C44 172.8(2)
C39 N7 C43 C44 62.4(2)
N7 C43 C44 C45 -170.9(3)
C43 C44 C45 C46 175.4(3)
C43' C44' C45' C46' -175.9(3)
C43 N7 C47 C48 -59.3(2)
C51 N7 C47 C48 48.7(2)
C39 N7 C47 C48 -178.77(15)
N7 C47 C48 C49 -171.93(17)
C47 C48 C49 C50 -173.65(19)
C47' C48' C49' C50' -175.56(18)
C47 N7 C51 C52 64.6(3)
C43 N7 C51 C52 -173.5(2)
C39 N7 C51 C52 -67.1(2)
N7 C51 C52 C53 -160.1(2)
C51 C52 C53 C54 168.3(3)
C51' C52' C53' C54' -89.5(3)
