#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/66/7016671.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_7016671
loop_
_publ_author_name
'Grubel, Katarzyna'
'Ingle, Gajendrasingh K.'
'Fuller, Amy L.'
'Arif, Atta M.'
'Berreau, Lisa M.'
_publ_section_title
;
 Influence of water on the formation of O(2)-reactive divalent metal
 enolate complexes of relevance to acireductone dioxygenases.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10609
_journal_page_last               10620
_journal_paper_doi               10.1039/c1dt10587f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C45 H37 Co N4 O2,Cl O4,0.5(C2 H3 N)'
_chemical_formula_sum            'C46 H38.5 Cl Co N4.5 O6'
_chemical_formula_weight         844.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   34.4730(5)
_cell_length_b                   34.4730(5)
_cell_length_c                   13.5221(3)
_cell_measurement_reflns_used    27554
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     16069.5(5)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NOnius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi and Omega 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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0963
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15365
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.9319
_exptl_absorpt_correction_T_min  0.8308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7008
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.371(16)
_refine_ls_extinction_coef       0.00084(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1060
_refine_ls_number_reflns         15360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0638
_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)+(0.0438P)²+47.0229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                10548
_reflns_number_total             15360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10587f.txt
_cod_data_source_block           usu162
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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      I-4
_cod_original_formula_sum        'C46 H38.50 Cl Co N4.50 O6'
_cod_database_code               7016671
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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 0.35571(2) 0.08419(2) 0.39190(5) 0.02878(19) Uani 1 1 d . . .
Co2 Co 0.07156(2) 0.15555(2) 0.59451(6) 0.03035(19) Uani 1 1 d . . .
Cl1 Cl 0.24001(5) 0.06582(6) 0.93202(11) 0.0502(4) Uani 1 1 d . . .
Cl2 Cl 0.5000 0.0000 0.7500 0.0503(8) Uani 1 4 d S . .
Cl3 Cl 0.5000 0.0000 0.2500 0.0384(7) Uani 1 4 d S . .
Cl4 Cl 0.0000 0.0000 0.0000 0.0769(13) Uani 1 4 d S . .
Cl5 Cl 0.0000 0.0000 0.5000 0.0316(6) Uani 1 4 d S . .
O1 O 0.38271(11) 0.08886(11) 0.2591(3) 0.0281(9) Uani 1 1 d . . .
O1A O 0.08283(11) 0.12608(11) 0.4706(3) 0.0306(9) Uani 1 1 d . . .
O2 O 0.31534(11) 0.12165(11) 0.3480(3) 0.0297(9) Uani 1 1 d . . .
O2A O 0.11014(11) 0.19571(12) 0.5581(3) 0.0330(9) Uani 1 1 d . . .
O3 O 0.20630(16) 0.0652(2) 0.9924(4) 0.100(3) Uani 1 1 d . A .
O4 O 0.2311(2) 0.0562(3) 0.8358(4) 0.135(4) Uani 1 1 d . A .
O5 O 0.2695(4) 0.0958(4) 0.9461(10) 0.090(4) Uiso 0.50 1 d P A 1
O6 O 0.2617(4) 0.0313(4) 0.9626(10) 0.090(4) Uiso 0.50 1 d P A 1
O5A O 0.2460(4) 0.1068(4) 0.9083(10) 0.090(4) Uiso 0.50 1 d P A 2
O6A O 0.2732(4) 0.0575(4) 0.9875(9) 0.077(3) Uiso 0.50 1 d P A 2
O7 O 0.4679(2) 0.01059(18) 0.6932(5) 0.114(3) Uani 1 1 d . . .
O8 O 0.49079(16) 0.03311(17) 0.3088(4) 0.0768(19) Uani 1 1 d . . .
O9 O 0.02803(12) -0.01890(14) 0.5613(3) 0.0487(12) Uani 1 1 d . . .
O13 O 0.0460(3) -0.0029(4) 0.0135(11) 0.086(4) Uani 0.50 1 d P . .
O13A O 0.0000 0.0000 0.1048(17) 0.100(6) Uiso 0.50 2 d SP . 2
O13B O -0.0229(8) 0.0092(7) 0.0706(16) 0.063(6) Uiso 0.25 1 d P . 2
N1 N 0.33156(14) 0.07753(14) 0.5362(3) 0.0303(11) Uani 1 1 d . . .
N1A N 0.05875(14) 0.18037(14) 0.7327(3) 0.0308(11) Uani 1 1 d . . .
N2 N 0.39192(14) 0.03893(14) 0.4475(3) 0.0308(11) Uani 1 1 d . . .
N2A N 0.02366(14) 0.12032(13) 0.6342(3) 0.0306(11) Uani 1 1 d . . .
N3 N 0.33212(14) 0.02852(13) 0.3216(3) 0.0320(11) Uani 1 1 d . . .
N3A N 0.01893(13) 0.18183(14) 0.5079(4) 0.0329(11) Uani 1 1 d . . .
N4 N 0.39940(13) 0.11989(14) 0.4806(3) 0.0300(11) Uani 1 1 d . . .
N4A N 0.10182(15) 0.11193(14) 0.6940(4) 0.0340(12) Uani 1 1 d . . .
N5 N 0.0789(3) 0.2307(3) 0.1659(6) 0.098(3) Uani 1 1 d . . .
C1 C 0.30710(17) 0.10236(19) 0.5817(5) 0.0396(15) Uani 1 1 d . . .
H1 H 0.2960 0.1230 0.5446 0.048 Uiso 1 1 calc R . .
C1A C 0.08104(19) 0.20634(18) 0.7820(4) 0.0367(14) Uani 1 1 d . . .
H1A H 0.1044 0.2153 0.7525 0.044 Uiso 1 1 calc R . .
C2 C 0.2976(2) 0.0987(2) 0.6815(5) 0.0471(17) Uani 1 1 d . . .
H2 H 0.2801 0.1163 0.7124 0.057 Uiso 1 1 calc R . .
C2A C 0.07066(19) 0.22014(19) 0.8742(4) 0.0421(15) Uani 1 1 d . . .
H2A H 0.0866 0.2385 0.9076 0.050 Uiso 1 1 calc R . .
C3 C 0.31461(19) 0.0684(2) 0.7344(5) 0.0474(17) Uani 1 1 d . . .
H3 H 0.3090 0.0651 0.8027 0.057 Uiso 1 1 calc R . .
C3A C 0.03689(19) 0.20695(19) 0.9171(4) 0.0423(15) Uani 1 1 d . . .
H3A H 0.0292 0.2163 0.9803 0.051 Uiso 1 1 calc R . .
C4 C 0.33938(19) 0.0434(2) 0.6877(5) 0.0432(16) Uani 1 1 d . . .
H4 H 0.3512 0.0229 0.7233 0.052 Uiso 1 1 calc R . .
C4A C 0.01413(19) 0.18002(19) 0.8681(4) 0.0391(15) Uani 1 1 d . . .
H4A H -0.0092 0.1707 0.8969 0.047 Uiso 1 1 calc R . .
C5 C 0.34709(17) 0.04841(17) 0.5882(4) 0.0344(13) Uani 1 1 d . . .
C5A C 0.02629(17) 0.16685(17) 0.7752(4) 0.0321(13) Uani 1 1 d . . .
C6 C 0.37111(19) 0.02001(18) 0.5299(4) 0.0388(15) Uani 1 1 d . . .
H6A H 0.3902 0.0075 0.5745 0.047 Uiso 1 1 calc R . .
H6B H 0.3540 -0.0005 0.5031 0.047 Uiso 1 1 calc R . .
C6A C 0.00173(18) 0.14036(18) 0.7139(4) 0.0367(14) Uani 1 1 d . . .
H6A1 H -0.0102 0.1206 0.7576 0.044 Uiso 1 1 calc R . .
H6A2 H -0.0195 0.1556 0.6836 0.044 Uiso 1 1 calc R . .
C7 C 0.39869(18) 0.01094(18) 0.3665(4) 0.0365(14) Uani 1 1 d . . .
H7A H 0.4061 -0.0144 0.3951 0.044 Uiso 1 1 calc R . .
H7B H 0.4205 0.0202 0.3252 0.044 Uiso 1 1 calc R . .
C7A C -0.00136(18) 0.11520(18) 0.5462(4) 0.0375(15) Uani 1 1 d . . .
H7A1 H -0.0273 0.1061 0.5677 0.045 Uiso 1 1 calc R . .
H7A2 H 0.0100 0.0949 0.5031 0.045 Uiso 1 1 calc R . .
C8 C 0.36356(17) 0.00572(17) 0.3027(4) 0.0329(13) Uani 1 1 d . . .
C8A C -0.00589(18) 0.15215(17) 0.4875(4) 0.0337(14) Uani 1 1 d . . .
C9 C 0.36472(19) -0.02044(18) 0.2243(4) 0.0389(15) Uani 1 1 d . . .
H9 H 0.3863 -0.0371 0.2152 0.047 Uiso 1 1 calc R . .
C9A C -0.03335(18) 0.15369(19) 0.4139(5) 0.0416(15) Uani 1 1 d . . .
H9A H -0.0503 0.1324 0.4029 0.050 Uiso 1 1 calc R . .
C10 C 0.33328(18) -0.02145(19) 0.1597(5) 0.0410(16) Uani 1 1 d . . .
H10 H 0.3341 -0.0374 0.1024 0.049 Uiso 1 1 calc R . .
C10A C -0.0359(2) 0.1866(2) 0.3560(5) 0.0461(17) Uani 1 1 d . . .
H10A H -0.0539 0.1879 0.3029 0.055 Uiso 1 1 calc R . .
C11 C 0.30113(19) 0.00076(19) 0.1793(5) 0.0384(14) Uani 1 1 d . . .
H11 H 0.2794 0.0000 0.1362 0.046 Uiso 1 1 calc R . .
C11A C -0.01180(19) 0.2177(2) 0.3768(4) 0.0421(16) Uani 1 1 d . . .
H11A H -0.0132 0.2408 0.3385 0.051 Uiso 1 1 calc R . .
C12 C 0.30045(17) 0.02451(17) 0.2629(4) 0.0322(13) Uani 1 1 d . . .
C12A C 0.01436(17) 0.21468(18) 0.4539(4) 0.0330(14) Uani 1 1 d . . .
C13 C 0.26501(16) 0.04592(16) 0.2917(4) 0.0310(13) Uani 1 1 d . . .
C13A C 0.03723(17) 0.24938(17) 0.4852(4) 0.0330(14) Uani 1 1 d . . .
C14 C 0.23774(18) 0.05744(17) 0.2214(4) 0.0342(14) Uani 1 1 d . . .
H14 H 0.2420 0.0516 0.1536 0.041 Uiso 1 1 calc R . .
C14A C 0.04977(18) 0.27660(19) 0.4155(5) 0.0427(15) Uani 1 1 d . . .
H14A H 0.0449 0.2723 0.3472 0.051 Uiso 1 1 calc R . .
C15 C 0.20457(18) 0.07720(17) 0.2491(5) 0.0373(14) Uani 1 1 d . . .
H15 H 0.1862 0.0849 0.2004 0.045 Uiso 1 1 calc R . .
C15A C 0.0692(2) 0.30974(19) 0.4456(5) 0.0448(16) Uani 1 1 d . . .
H15A H 0.0782 0.3278 0.3977 0.054 Uiso 1 1 calc R . .
C16 C 0.19818(17) 0.08568(19) 0.3470(5) 0.0397(15) Uani 1 1 d . . .
H16 H 0.1756 0.0997 0.3657 0.048 Uiso 1 1 calc R . .
C16A C 0.0755(2) 0.31655(19) 0.5440(5) 0.0454(17) Uani 1 1 d . . .
H16A H 0.0884 0.3396 0.5643 0.054 Uiso 1 1 calc R . .
C17 C 0.22422(18) 0.07393(18) 0.4182(5) 0.0382(14) Uani 1 1 d . . .
H17 H 0.2195 0.0794 0.4860 0.046 Uiso 1 1 calc R . .
C17A C 0.06324(17) 0.28992(18) 0.6143(5) 0.0384(14) Uani 1 1 d . . .
H17A H 0.0680 0.2945 0.6825 0.046 Uiso 1 1 calc R . .
C18 C 0.25722(16) 0.05412(16) 0.3901(4) 0.0334(13) Uani 1 1 d . . .
H18 H 0.2750 0.0459 0.4394 0.040 Uiso 1 1 calc R . .
C18A C 0.04380(17) 0.25639(17) 0.5840(4) 0.0328(13) Uani 1 1 d . . .
H18A H 0.0350 0.2383 0.6321 0.039 Uiso 1 1 calc R . .
C19 C 0.42903(17) 0.05604(17) 0.4824(4) 0.0337(13) Uani 1 1 d . . .
H19A H 0.4468 0.0592 0.4255 0.040 Uiso 1 1 calc R . .
H19B H 0.4414 0.0381 0.5302 0.040 Uiso 1 1 calc R . .
C19A C 0.03920(19) 0.08248(18) 0.6673(5) 0.0406(15) Uani 1 1 d . . .
H19C H 0.0454 0.0664 0.6087 0.049 Uiso 1 1 calc R . .
H19D H 0.0191 0.0687 0.7061 0.049 Uiso 1 1 calc R . .
C20 C 0.42286(17) 0.09480(18) 0.5310(4) 0.0328(13) Uani 1 1 d . . .
C20A C 0.07504(19) 0.08707(17) 0.7296(4) 0.0376(15) Uani 1 1 d . . .
C21 C 0.44199(19) 0.1050(2) 0.6163(5) 0.0441(16) Uani 1 1 d . . .
H21 H 0.4585 0.0870 0.6488 0.053 Uiso 1 1 calc R . .
C21A C 0.0802(2) 0.0660(2) 0.8160(5) 0.0476(17) Uani 1 1 d . . .
H21A H 0.0610 0.0484 0.8390 0.057 Uiso 1 1 calc R . .
C22 C 0.4369(2) 0.1421(2) 0.6542(5) 0.0525(19) Uani 1 1 d . . .
H22 H 0.4491 0.1495 0.7142 0.063 Uiso 1 1 calc R . .
C22A C 0.1147(2) 0.0717(2) 0.8678(5) 0.054(2) Uani 1 1 d . . .
H22A H 0.1190 0.0583 0.9282 0.065 Uiso 1 1 calc R . .
C23 C 0.4137(2) 0.1680(2) 0.6038(5) 0.0474(16) Uani 1 1 d . . .
H23 H 0.4102 0.1936 0.6282 0.057 Uiso 1 1 calc R . .
C23A C 0.1423(2) 0.0963(2) 0.8324(5) 0.0457(17) Uani 1 1 d . . .
H23A H 0.1660 0.0998 0.8671 0.055 Uiso 1 1 calc R . .
C24 C 0.39550(17) 0.15638(17) 0.5170(4) 0.0329(13) Uani 1 1 d . . .
C24A C 0.13531(18) 0.11613(18) 0.7447(4) 0.0368(15) Uani 1 1 d . . .
C25 C 0.37190(18) 0.18405(17) 0.4577(5) 0.0360(14) Uani 1 1 d . . .
C25A C 0.16717(18) 0.14003(18) 0.7004(5) 0.0375(14) Uani 1 1 d . . .
C26 C 0.37426(18) 0.18342(18) 0.3555(4) 0.0362(14) Uani 1 1 d . . .
H26 H 0.3897 0.1644 0.3234 0.043 Uiso 1 1 calc R . .
C26A C 0.17323(18) 0.13970(17) 0.5993(5) 0.0400(14) Uani 1 1 d . . .
H26A H 0.1561 0.1258 0.5573 0.048 Uiso 1 1 calc R . .
C27 C 0.35372(19) 0.21095(19) 0.2988(5) 0.0444(17) Uani 1 1 d . . .
H27 H 0.3552 0.2104 0.2287 0.053 Uiso 1 1 calc R . .
C27A C 0.20449(19) 0.15969(19) 0.5594(6) 0.0491(17) Uani 1 1 d . . .
H27A H 0.2086 0.1592 0.4900 0.059 Uiso 1 1 calc R . .
C28 C 0.3316(2) 0.2386(2) 0.3452(6) 0.056(2) Uani 1 1 d . . .
H28 H 0.3176 0.2571 0.3073 0.067 Uiso 1 1 calc R . .
C28A C 0.2297(2) 0.1804(2) 0.6190(7) 0.0548(19) Uani 1 1 d . . .
H28A H 0.2510 0.1940 0.5910 0.066 Uiso 1 1 calc R . .
C29 C 0.3295(2) 0.2392(2) 0.4478(6) 0.055(2) Uani 1 1 d . . .
H29 H 0.3145 0.2586 0.4796 0.066 Uiso 1 1 calc R . .
C29A C 0.2235(2) 0.1810(2) 0.7193(7) 0.060(2) Uani 1 1 d . . .
H29A H 0.2406 0.1953 0.7605 0.072 Uiso 1 1 calc R . .
C30 C 0.3491(2) 0.21224(19) 0.5041(5) 0.0466(16) Uani 1 1 d . . .
H30 H 0.3470 0.2128 0.5742 0.056 Uiso 1 1 calc R . .
C30A C 0.1927(2) 0.1612(2) 0.7615(6) 0.0523(19) Uani 1 1 d . . .
H30A H 0.1887 0.1619 0.8310 0.063 Uiso 1 1 calc R . .
C31 C 0.36368(17) 0.09619(16) 0.1798(4) 0.0287(13) Uani 1 1 d . . .
C31A C 0.09643(16) 0.14131(16) 0.3924(4) 0.0299(12) Uani 1 1 d . . .
C32 C 0.38337(16) 0.08379(16) 0.0839(4) 0.0311(13) Uani 1 1 d . . .
C32A C 0.09184(17) 0.11822(17) 0.2988(4) 0.0298(13) Uani 1 1 d . . .
C33 C 0.41347(16) 0.05721(17) 0.0883(4) 0.0337(13) Uani 1 1 d . . .
H33 H 0.4214 0.0472 0.1505 0.040 Uiso 1 1 calc R . .
C33A C 0.06330(17) 0.08930(16) 0.2961(4) 0.0304(13) Uani 1 1 d . . .
H33A H 0.0485 0.0840 0.3538 0.036 Uiso 1 1 calc R . .
C34 C 0.43221(18) 0.04501(19) 0.0022(5) 0.0401(15) Uani 1 1 d . . .
H34 H 0.4526 0.0265 0.0057 0.048 Uiso 1 1 calc R . .
C34A C 0.05639(18) 0.06843(18) 0.2106(4) 0.0374(15) Uani 1 1 d . . .
H34A H 0.0366 0.0492 0.2096 0.045 Uiso 1 1 calc R . .
C35 C 0.42080(19) 0.06009(19) -0.0893(5) 0.0455(16) Uani 1 1 d . . .
H35 H 0.4335 0.0521 -0.1481 0.055 Uiso 1 1 calc R . .
C35A C 0.07813(19) 0.0754(2) 0.1266(5) 0.0437(16) Uani 1 1 d . . .
H35A H 0.0732 0.0612 0.0677 0.052 Uiso 1 1 calc R . .
C36 C 0.39080(18) 0.0869(2) -0.0936(5) 0.0425(15) Uani 1 1 d . . .
H36 H 0.3832 0.0974 -0.1556 0.051 Uiso 1 1 calc R . .
C36A C 0.1072(2) 0.1033(2) 0.1289(5) 0.0444(16) Uani 1 1 d . . .
H36A H 0.1226 0.1077 0.0717 0.053 Uiso 1 1 calc R . .
C37 C 0.37162(18) 0.09844(19) -0.0077(4) 0.0373(14) Uani 1 1 d . . .
H37 H 0.3506 0.1162 -0.0114 0.045 Uiso 1 1 calc R . .
C37A C 0.11382(19) 0.12456(18) 0.2138(4) 0.0371(14) Uani 1 1 d . . .
H37A H 0.1336 0.1438 0.2142 0.045 Uiso 1 1 calc R . .
C38 C 0.32781(16) 0.11397(17) 0.1756(4) 0.0298(12) Uani 1 1 d . . .
H38A H 0.3167 0.1176 0.1120 0.036 Uiso 1 1 calc R . .
C38A C 0.11397(16) 0.17793(16) 0.3885(4) 0.0318(13) Uani 1 1 d . . .
H38B H 0.1221 0.1869 0.3254 0.038 Uiso 1 1 calc R . .
C39 C 0.30626(16) 0.12728(16) 0.2576(4) 0.0278(12) Uani 1 1 d . . .
C39A C 0.12065(17) 0.20258(17) 0.4691(4) 0.0310(13) Uani 1 1 d . . .
C40 C 0.27066(17) 0.15088(17) 0.2388(4) 0.0315(13) Uani 1 1 d . . .
C40A C 0.14380(17) 0.23891(17) 0.4537(4) 0.0308(13) Uani 1 1 d . . .
C41 C 0.25018(17) 0.14959(18) 0.1506(5) 0.0359(14) Uani 1 1 d . . .
H41 H 0.2586 0.1328 0.0992 0.043 Uiso 1 1 calc R . .
C41A C 0.14486(18) 0.25850(18) 0.3631(5) 0.0386(15) Uani 1 1 d . . .
H41A H 0.1304 0.2490 0.3085 0.046 Uiso 1 1 calc R . .
C42 C 0.21745(18) 0.17249(19) 0.1361(5) 0.0420(16) Uani 1 1 d . . .
H42 H 0.2033 0.1707 0.0760 0.050 Uiso 1 1 calc R . .
C42A C 0.1672(2) 0.29210(19) 0.3529(5) 0.0478(17) Uani 1 1 d . . .
H42A H 0.1676 0.3057 0.2918 0.057 Uiso 1 1 calc R . .
C43 C 0.2055(2) 0.1981(2) 0.2101(5) 0.0486(18) Uani 1 1 d . . .
H43 H 0.1836 0.2144 0.2000 0.058 Uiso 1 1 calc R . .
C43A C 0.1888(2) 0.3055(2) 0.4321(6) 0.053(2) Uani 1 1 d . . .
H43A H 0.2043 0.3281 0.4252 0.064 Uiso 1 1 calc R . .
C44 C 0.22577(19) 0.1995(2) 0.2980(5) 0.0469(17) Uani 1 1 d . . .
H44 H 0.2176 0.2169 0.3484 0.056 Uiso 1 1 calc R . .
C44A C 0.1877(2) 0.2858(2) 0.5217(6) 0.058(2) Uani 1 1 d . . .
H44A H 0.2026 0.2951 0.5759 0.070 Uiso 1 1 calc R . .
C45 C 0.25782(17) 0.17602(17) 0.3141(5) 0.0360(14) Uani 1 1 d . . .
H45 H 0.2711 0.1769 0.3757 0.043 Uiso 1 1 calc R . .
C45A C 0.16540(18) 0.25315(19) 0.5328(5) 0.0396(15) Uani 1 1 d . . .
H45A H 0.1647 0.2402 0.5948 0.047 Uiso 1 1 calc R . .
C46 C 0.0572(3) 0.2054(3) 0.1641(5) 0.062(2) Uani 1 1 d . . .
C47 C 0.0283(2) 0.1747(2) 0.1597(6) 0.065(2) Uani 1 1 d . . .
H47A H 0.0029 0.1860 0.1439 0.098 Uiso 1 1 calc R . .
H47B H 0.0269 0.1616 0.2239 0.098 Uiso 1 1 calc R . .
H47C H 0.0355 0.1560 0.1085 0.098 Uiso 1 1 calc R . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Co1 O1 90.30(15) . .
O2 Co1 N1 93.99(17) . .
O1 Co1 N1 175.44(17) . .
O2 Co1 N2 171.34(17) . .
O1 Co1 N2 95.84(16) . .
N1 Co1 N2 80.06(18) . .
O2 Co1 N4 105.54(16) . .
O1 Co1 N4 96.88(16) . .
N1 Co1 N4 80.50(17) . .
N2 Co1 N4 79.83(18) . .
O2 Co1 N3 99.88(17) . .
O1 Co1 N3 82.06(16) . .
N1 Co1 N3 98.68(18) . .
N2 Co1 N3 75.03(18) . .
N4 Co1 N3 154.56(17) . .
O2A Co2 O1A 90.92(16) . .
O2A Co2 N1A 94.46(17) . .
O1A Co2 N1A 173.46(18) . .
O2A Co2 N2A 170.49(18) . .
O1A Co2 N2A 94.17(16) . .
N1A Co2 N2A 81.04(18) . .
O2A Co2 N4A 107.56(18) . .
O1A Co2 N4A 94.06(17) . .
N1A Co2 N4A 80.77(17) . .
N2A Co2 N4A 80.11(19) . .
O2A Co2 N3A 97.19(16) . .
O1A Co2 N3A 85.87(16) . .
N1A Co2 N3A 97.13(18) . .
N2A Co2 N3A 75.21(18) . .
N4A Co2 N3A 155.24(17) . .
O4 Cl1 O6A 129.7(6) . .
O4 Cl1 O3 110.9(4) . .
O6A Cl1 O3 111.0(6) . .
O4 Cl1 O5 116.6(6) . .
O6A Cl1 O5 60.4(7) . .
O3 Cl1 O5 120.4(6) . .
O4 Cl1 O5A 93.3(7) . .
O6A Cl1 O5A 101.5(8) . .
O3 Cl1 O5A 105.0(7) . .
O5 Cl1 O5A 41.2(7) . .
O4 Cl1 O6 100.6(7) . .
O6A Cl1 O6 42.6(7) . .
O3 Cl1 O6 104.0(6) . .
O5 Cl1 O6 100.5(8) . .
O5A Cl1 O6 140.6(8) . .
O7 Cl2 O7 107.7(4) 7_556 .
O7 Cl2 O7 113.1(7) 7_556 8_546
O7 Cl2 O7 107.7(4) . 8_546
O7 Cl2 O7 107.7(4) 7_556 2_655
O7 Cl2 O7 113.1(7) . 2_655
O7 Cl2 O7 107.7(4) 8_546 2_655
O8 Cl3 O8 108.1(3) 8_545 .
O8 Cl3 O8 112.3(6) 8_545 7
O8 Cl3 O8 108.1(3) . 7
O8 Cl3 O8 108.1(3) 8_545 2_655
O8 Cl3 O8 112.3(6) . 2_655
O8 Cl3 O8 108.1(3) 7 2_655
O13B Cl4 O13B 123.9(13) . 3
O13B Cl4 O13B 83(2) . 2
O13B Cl4 O13B 123.9(13) 3 2
O13B Cl4 O13B 123.9(13) . 4
O13B Cl4 O13B 83(2) 3 4
O13B Cl4 O13B 123.9(13) 2 4
O13B Cl4 O13A 138.3(11) . 3
O13B Cl4 O13A 41.7(11) 3 3
O13B Cl4 O13A 138.3(11) 2 3
O13B Cl4 O13A 41.7(11) 4 3
O13B Cl4 O13A 41.7(11) . .
O13B Cl4 O13A 138.3(11) 3 .
O13B Cl4 O13A 41.7(11) 2 .
O13B Cl4 O13A 138.3(11) 4 .
O13A Cl4 O13A 180.0 3 .
O13B Cl4 O13 122.8(14) . .
O13B Cl4 O13 82.9(11) 3 .
O13B Cl4 O13 44.6(11) 2 .
O13B Cl4 O13 107.1(12) 4 .
O13A Cl4 O13 96.6(6) 3 .
O13A Cl4 O13 83.4(6) . .
O13B Cl4 O13 82.9(11) . 4
O13B Cl4 O13 44.6(11) 3 4
O13B Cl4 O13 107.1(12) 2 4
O13B Cl4 O13 122.8(14) 4 4
O13A Cl4 O13 83.4(6) 3 4
O13A Cl4 O13 96.6(6) . 4
O13 Cl4 O13 90.75(13) . 4
O13B Cl4 O13 44.6(11) . 2
O13B Cl4 O13 107.1(12) 3 2
O13B Cl4 O13 122.8(14) 2 2
O13B Cl4 O13 82.9(11) 4 2
O13A Cl4 O13 96.6(6) 3 2
O13A Cl4 O13 83.4(6) . 2
O13 Cl4 O13 166.9(11) . 2
O13 Cl4 O13 90.75(13) 4 2
O13B Cl4 O13 107.1(12) . 3
O13B Cl4 O13 122.8(14) 3 3
O13B Cl4 O13 82.9(11) 2 3
O13B Cl4 O13 44.6(11) 4 3
O13A Cl4 O13 83.4(6) 3 3
O13A Cl4 O13 96.6(6) . 3
O13 Cl4 O13 90.75(13) . 3
O13 Cl4 O13 166.9(11) 4 3
O13 Cl4 O13 90.75(13) 2 3
O9 Cl5 O9 109.2(4) . 2
O9 Cl5 O9 109.61(19) . 4_556
O9 Cl5 O9 109.62(19) 2 4_556
O9 Cl5 O9 109.61(19) . 3_556
O9 Cl5 O9 109.61(19) 2 3_556
O9 Cl5 O9 109.2(4) 4_556 3_556
C31 O1 Co1 121.4(4) . .
C31A O1A Co2 124.1(4) . .
C39 O2 Co1 123.8(3) . .
C39A O2A Co2 123.6(4) . .
O13B O13 Cl4 52.5(13) 2 .
O13B O13A O13B 123(4) . 2
O13B O13A Cl4 62(2) . .
O13B O13A Cl4 62(2) 2 .
O13A O13B O13 147(3) . 2
O13A O13B Cl4 77(2) . .
O13 O13B Cl4 82.9(15) 2 .
O13A O13B O13B 28(2) . 2
O13 O13B O13B 125.5(18) 2 2
Cl4 O13B O13B 48.3(11) . 2
C5 N1 C1 119.1(5) . .
C5 N1 Co1 113.9(4) . .
C1 N1 Co1 126.3(4) . .
C5A N1A C1A 119.5(5) . .
C5A N1A Co2 114.5(4) . .
C1A N1A Co2 126.0(4) . .
C6 N2 C7 110.3(5) . .
C6 N2 C19 110.7(5) . .
C7 N2 C19 111.0(4) . .
C6 N2 Co1 107.7(4) . .
C7 N2 Co1 108.0(3) . .
C19 N2 Co1 109.0(3) . .
C19A N2A C7A 110.4(4) . .
C19A N2A C6A 112.0(5) . .
C7A N2A C6A 110.0(5) . .
C19A N2A Co2 107.5(4) . .
C7A N2A Co2 108.6(3) . .
C6A N2A Co2 108.3(3) . .
C12 N3 C8 118.1(5) . .
C12 N3 Co1 127.9(4) . .
C8 N3 Co1 106.2(4) . .
C12A N3A C8A 116.4(5) . .
C12A N3A Co2 133.0(4) . .
C8A N3A Co2 107.3(4) . .
C24 N4 C20 117.7(5) . .
C24 N4 Co1 128.6(4) . .
C20 N4 Co1 108.1(4) . .
C20A N4A C24A 118.2(5) . .
C20A N4A Co2 108.5(4) . .
C24A N4A Co2 128.5(4) . .
N1 C1 C2 122.1(6) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
N1A C1A C2A 121.7(6) . .
N1A C1A H1A 119.2 . .
C2A C1A H1A 119.2 . .
C1 C2 C3 117.6(6) . .
C1 C2 H2 121.2 . .
C3 C2 H2 121.2 . .
C3A C2A C1A 119.0(6) . .
C3A C2A H2A 120.5 . .
C1A C2A H2A 120.5 . .
C4 C3 C2 119.8(6) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C2A C3A C4A 119.9(6) . .
C2A C3A H3A 120.1 . .
C4A C3A H3A 120.1 . .
C3 C4 C5 119.5(6) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C3A C4A C5A 118.5(6) . .
C3A C4A H4A 120.7 . .
C5A C4A H4A 120.7 . .
N1 C5 C4 121.8(6) . .
N1 C5 C6 115.7(5) . .
C4 C5 C6 122.3(5) . .
N1A C5A C4A 121.4(5) . .
N1A C5A C6A 116.6(5) . .
C4A C5A C6A 121.7(5) . .
N2 C6 C5 112.0(5) . .
N2 C6 H6A 109.2 . .
C5 C6 H6A 109.2 . .
N2 C6 H6B 109.2 . .
C5 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
N2A C6A C5A 113.4(5) . .
N2A C6A H6A1 108.9 . .
C5A C6A H6A1 108.9 . .
N2A C6A H6A2 108.9 . .
C5A C6A H6A2 108.9 . .
H6A1 C6A H6A2 107.7 . .
N2 C7 C8 112.2(5) . .
N2 C7 H7A 109.2 . .
C8 C7 H7A 109.2 . .
N2 C7 H7B 109.2 . .
C8 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
N2A C7A C8A 112.5(5) . .
N2A C7A H7A1 109.1 . .
C8A C7A H7A1 109.1 . .
N2A C7A H7A2 109.1 . .
C8A C7A H7A2 109.1 . .
H7A1 C7A H7A2 107.8 . .
N3 C8 C9 122.6(6) . .
N3 C8 C7 117.8(5) . .
C9 C8 C7 119.5(5) . .
N3A C8A C9A 123.4(6) . .
N3A C8A C7A 117.6(5) . .
C9A C8A C7A 119.0(5) . .
C8 C9 C10 118.1(6) . .
C8 C9 H9 120.9 . .
C10 C9 H9 120.9 . .
C8A C9A C10A 119.1(6) . .
C8A C9A H9A 120.4 . .
C10A C9A H9A 120.4 . .
C11 C10 C9 119.5(6) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C9A C10A C11A 118.8(6) . .
C9A C10A H10A 120.6 . .
C11A C10A H10A 120.6 . .
C10 C11 C12 119.8(6) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C12A C11A C10A 119.1(6) . .
C12A C11A H11A 120.5 . .
C10A C11A H11A 120.5 . .
N3 C12 C11 121.3(6) . .
N3 C12 C13 117.4(5) . .
C11 C12 C13 121.3(5) . .
N3A C12A C11A 123.0(6) . .
N3A C12A C13A 117.0(5) . .
C11A C12A C13A 119.8(6) . .
C18 C13 C14 117.7(5) . .
C18 C13 C12 120.9(5) . .
C14 C13 C12 121.3(5) . .
C18A C13A C14A 119.1(6) . .
C18A C13A C12A 120.1(5) . .
C14A C13A C12A 120.7(6) . .
C15 C14 C13 120.9(6) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C15A C14A C13A 120.3(6) . .
C15A C14A H14A 119.8 . .
C13A C14A H14A 119.8 . .
C16 C15 C14 119.9(6) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C16A C15A C14A 120.3(6) . .
C16A C15A H15A 119.9 . .
C14A C15A H15A 119.9 . .
C15 C16 C17 120.4(6) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C15A C16A C17A 120.3(6) . .
C15A C16A H16A 119.9 . .
C17A C16A H16A 119.9 . .
C16 C17 C18 119.4(6) . .
C16 C17 H17 120.3 . .
C18 C17 H17 120.3 . .
C16A C17A C18A 119.5(6) . .
C16A C17A H17A 120.2 . .
C18A C17A H17A 120.2 . .
C17 C18 C13 121.6(6) . .
C17 C18 H18 119.2 . .
C13 C18 H18 119.2 . .
C13A C18A C17A 120.5(6) . .
C13A C18A H18A 119.7 . .
C17A C18A H18A 119.7 . .
N2 C19 C20 111.7(5) . .
N2 C19 H19A 109.3 . .
C20 C19 H19A 109.3 . .
N2 C19 H19B 109.3 . .
C20 C19 H19B 109.3 . .
H19A C19 H19B 107.9 . .
N2A C19A C20A 112.0(5) . .
N2A C19A H19C 109.2 . .
C20A C19A H19C 109.2 . .
N2A C19A H19D 109.2 . .
C20A C19A H19D 109.2 . .
H19C C19A H19D 107.9 . .
N4 C20 C21 122.7(6) . .
N4 C20 C19 115.4(5) . .
C21 C20 C19 121.7(5) . .
N4A C20A C21A 123.1(6) . .
N4A C20A C19A 115.4(5) . .
C21A C20A C19A 121.5(6) . .
C20 C21 C22 119.0(6) . .
C20 C21 H21 120.5 . .
C22 C21 H21 120.5 . .
C20A C21A C22A 117.3(7) . .
C20A C21A H21A 121.3 . .
C22A C21A H21A 121.3 . .
C23 C22 C21 119.2(6) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
C23A C22A C21A 120.4(6) . .
C23A C22A H22A 119.8 . .
C21A C22A H22A 119.8 . .
C22 C23 C24 119.5(6) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
C22A C23A C24A 119.1(7) . .
C22A C23A H23A 120.5 . .
C24A C23A H23A 120.5 . .
N4 C24 C23 121.9(6) . .
N4 C24 C25 117.0(5) . .
C23 C24 C25 121.1(6) . .
N4A C24A C23A 121.9(6) . .
N4A C24A C25A 118.9(5) . .
C23A C24A C25A 119.0(6) . .
C26 C25 C30 119.4(6) . .
C26 C25 C24 119.7(6) . .
C30 C25 C24 120.8(6) . .
C26A C25A C30A 119.3(6) . .
C26A C25A C24A 120.1(5) . .
C30A C25A C24A 120.5(6) . .
C25 C26 C27 120.1(6) . .
C25 C26 H26 119.9 . .
C27 C26 H26 119.9 . .
C25A C26A C27A 119.9(6) . .
C25A C26A H26A 120.1 . .
C27A C26A H26A 120.1 . .
C28 C27 C26 119.9(6) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
C28A C27A C26A 121.1(7) . .
C28A C27A H27A 119.4 . .
C26A C27A H27A 119.4 . .
C27 C28 C29 119.7(7) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
C29A C28A C27A 119.0(7) . .
C29A C28A H28A 120.5 . .
C27A C28A H28A 120.5 . .
C30 C29 C28 121.1(7) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C28A C29A C30A 121.3(7) . .
C28A C29A H29A 119.3 . .
C30A C29A H29A 119.3 . .
C29 C30 C25 119.7(7) . .
C29 C30 H30 120.1 . .
C25 C30 H30 120.1 . .
C29A C30A C25A 119.4(7) . .
C29A C30A H30A 120.3 . .
C25A C30A H30A 120.3 . .
O1 C31 C38 125.4(5) . .
O1 C31 C32 115.3(5) . .
C38 C31 C32 119.2(5) . .
O1A C31A C38A 124.2(5) . .
O1A C31A C32A 116.3(5) . .
C38A C31A C32A 119.4(5) . .
C33 C32 C37 119.6(5) . .
C33 C32 C31 118.9(5) . .
C37 C32 C31 121.6(5) . .
C37A C32A C33A 118.2(5) . .
C37A C32A C31A 123.6(5) . .
C33A C32A C31A 118.2(5) . .
C32 C33 C34 120.7(6) . .
C32 C33 H33 119.7 . .
C34 C33 H33 119.7 . .
C34A C33A C32A 120.8(5) . .
C34A C33A H33A 119.6 . .
C32A C33A H33A 119.6 . .
C33 C34 C35 119.7(6) . .
C33 C34 H34 120.2 . .
C35 C34 H34 120.2 . .
C35A C34A C33A 120.3(6) . .
C35A C34A H34A 119.9 . .
C33A C34A H34A 119.9 . .
C36 C35 C34 119.6(6) . .
C36 C35 H35 120.2 . .
C34 C35 H35 120.2 . .
C34A C35A C36A 119.5(6) . .
C34A C35A H35A 120.2 . .
C36A C35A H35A 120.2 . .
C35 C36 C37 120.6(6) . .
C35 C36 H36 119.7 . .
C37 C36 H36 119.7 . .
C37A C36A C35A 120.4(6) . .
C37A C36A H36A 119.8 . .
C35A C36A H36A 119.8 . .
C36 C37 C32 119.8(6) . .
C36 C37 H37 120.1 . .
C32 C37 H37 120.1 . .
C36A C37A C32A 120.8(6) . .
C36A C37A H37A 119.6 . .
C32A C37A H37A 119.6 . .
C31 C38 C39 125.7(5) . .
C31 C38 H38A 117.2 . .
C39 C38 H38A 117.2 . .
C31A C38A C39A 126.1(6) . .
C31A C38A H38B 117.0 . .
C39A C38A H38B 117.0 . .
O2 C39 C38 125.0(5) . .
O2 C39 C40 116.5(5) . .
C38 C39 C40 118.4(5) . .
O2A C39A C38A 125.0(5) . .
O2A C39A C40A 115.8(5) . .
C38A C39A C40A 119.1(5) . .
C41 C40 C45 118.8(6) . .
C41 C40 C39 123.2(5) . .
C45 C40 C39 118.0(5) . .
C45A C40A C41A 119.2(6) . .
C45A C40A C39A 118.2(5) . .
C41A C40A C39A 122.6(5) . .
C40 C41 C42 121.1(6) . .
C40 C41 H41 119.5 . .
C42 C41 H41 119.5 . .
C42A C41A C40A 120.0(6) . .
C42A C41A H41A 120.0 . .
C40A C41A H41A 120.0 . .
C41 C42 C43 119.8(6) . .
C41 C42 H42 120.1 . .
C43 C42 H42 120.1 . .
C43A C42A C41A 119.8(7) . .
C43A C42A H42A 120.1 . .
C41A C42A H42A 120.1 . .
C44 C43 C42 119.3(6) . .
C44 C43 H43 120.3 . .
C42 C43 H43 120.3 . .
C42A C43A C44A 119.9(6) . .
C42A C43A H43A 120.1 . .
C44A C43A H43A 120.1 . .
C43 C44 C45 121.2(7) . .
C43 C44 H44 119.4 . .
C45 C44 H44 119.4 . .
C45A C44A C43A 120.8(7) . .
C45A C44A H44A 119.6 . .
C43A C44A H44A 119.6 . .
C44 C45 C40 119.7(6) . .
C44 C45 H45 120.1 . .
C40 C45 H45 120.1 . .
C44A C45A C40A 120.3(7) . .
C44A C45A H45A 119.9 . .
C40A C45A H45A 119.9 . .
N5 C46 C47 177.0(10) . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 1.989(4) .
Co1 O1 2.029(4) .
Co1 N1 2.134(5) .
Co1 N2 2.135(5) .
Co1 N4 2.285(5) .
Co1 N3 2.291(5) .
Co2 O2A 1.982(4) .
Co2 O1A 1.998(4) .
Co2 N1A 2.102(5) .
Co2 N2A 2.119(5) .
Co2 N4A 2.271(5) .
Co2 N3A 2.342(5) .
Cl1 O4 1.378(6) .
Cl1 O6A 1.399(12) .
Cl1 O3 1.420(5) .
Cl1 O5 1.461(14) .
Cl1 O5A 1.462(14) .
Cl1 O6 1.466(14) .
Cl2 O7 1.395(6) 7_556
Cl2 O7 1.395(6) .
Cl2 O7 1.395(6) 8_546
Cl2 O7 1.395(6) 2_655
Cl3 O8 1.426(5) 8_545
Cl3 O8 1.426(5) .
Cl3 O8 1.426(5) 7
Cl3 O8 1.426(5) 2_655
Cl4 O13B 1.28(2) .
Cl4 O13B 1.28(2) 3
Cl4 O13B 1.28(2) 2
Cl4 O13B 1.28(2) 4
Cl4 O13A 1.42(2) 3
Cl4 O13A 1.42(2) .
Cl4 O13 1.600(11) .
Cl4 O13 1.600(11) 4
Cl4 O13 1.600(11) 2
Cl4 O13 1.600(11) 3
Cl5 O9 1.430(4) .
Cl5 O9 1.430(4) 2
Cl5 O9 1.430(4) 4_556
Cl5 O9 1.430(4) 3_556
O1 C31 1.282(6) .
O1A C31A 1.271(7) .
O2 C39 1.278(6) .
O2A C39A 1.279(7) .
O5 O6A 1.439(17) .
O13 O13B 1.13(2) 2
O13A O13B 0.97(2) .
O13A O13B 0.97(2) 2
O13B O13 1.13(2) 2
O13B O13B 1.70(5) 2
N1 C5 1.337(7) .
N1 C1 1.350(8) .
N1A C5A 1.341(7) .
N1A C1A 1.355(7) .
N2 C6 1.477(7) .
N2 C7 1.479(7) .
N2 C19 1.486(7) .
N2A C19A 1.480(8) .
N2A C7A 1.481(7) .
N2A C6A 1.486(7) .
N3 C12 1.356(7) .
N3 C8 1.363(7) .
N3A C12A 1.357(8) .
N3A C8A 1.362(7) .
N4 C24 1.357(7) .
N4 C20 1.366(7) .
N4A C20A 1.348(8) .
N4A C24A 1.350(8) .
N5 C46 1.150(11) .
C1 C2 1.394(9) .
C1 H1 0.9500 .
C1A C2A 1.382(8) .
C1A H1A 0.9500 .
C2 C3 1.398(10) .
C2 H2 0.9500 .
C2A C3A 1.378(9) .
C2A H2A 0.9500 .
C3 C4 1.366(9) .
C3 H3 0.9500 .
C3A C4A 1.385(9) .
C3A H3A 0.9500 .
C4 C5 1.383(8) .
C4 H4 0.9500 .
C4A C5A 1.400(8) .
C4A H4A 0.9500 .
C5 C6 1.505(8) .
C5A C6A 1.496(8) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C6A H6A1 0.9900 .
C6A H6A2 0.9900 .
C7 C8 1.498(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7A C8A 1.509(9) .
C7A H7A1 0.9900 .
C7A H7A2 0.9900 .
C8 C9 1.392(8) .
C8A C9A 1.375(8) .
C9 C10 1.393(9) .
C9 H9 0.9500 .
C9A C10A 1.381(9) .
C9A H9A 0.9500 .
C10 C11 1.373(9) .
C10 H10 0.9500 .
C10A C11A 1.385(9) .
C10A H10A 0.9500 .
C11 C12 1.396(8) .
C11 H11 0.9500 .
C11A C12A 1.383(8) .
C11A H11A 0.9500 .
C12 C13 1.479(8) .
C12A C13A 1.494(8) .
C13 C18 1.387(8) .
C13 C14 1.395(8) .
C13A C18A 1.378(8) .
C13A C14A 1.398(9) .
C14 C15 1.383(9) .
C14 H14 0.9500 .
C14A C15A 1.385(9) .
C14A H14A 0.9500 .
C15 C16 1.374(9) .
C15 H15 0.9500 .
C15A C16A 1.369(9) .
C15A H15A 0.9500 .
C16 C17 1.377(9) .
C16 H16 0.9500 .
C16A C17A 1.388(9) .
C16A H16A 0.9500 .
C17 C18 1.380(8) .
C17 H17 0.9500 .
C17A C18A 1.398(8) .
C17A H17A 0.9500 .
C18 H18 0.9500 .
C18A H18A 0.9500 .
C19 C20 1.504(8) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19A C20A 1.504(9) .
C19A H19C 0.9900 .
C19A H19D 0.9900 .
C20 C21 1.375(8) .
C20A C21A 1.387(9) .
C21 C22 1.387(9) .
C21 H21 0.9500 .
C21A C22A 1.395(11) .
C21A H21A 0.9500 .
C22 C23 1.379(10) .
C22 H22 0.9500 .
C22A C23A 1.361(11) .
C22A H22A 0.9500 .
C23 C24 1.390(8) .
C23 H23 0.9500 .
C23A C24A 1.390(9) .
C23A H23A 0.9500 .
C24 C25 1.488(8) .
C24A C25A 1.498(9) .
C25 C26 1.386(8) .
C25 C30 1.399(9) .
C25A C26A 1.383(9) .
C25A C30A 1.409(9) .
C26 C27 1.410(9) .
C26 H26 0.9500 .
C26A C27A 1.388(9) .
C26A H26A 0.9500 .
C27 C28 1.372(10) .
C27 H27 0.9500 .
C27A C28A 1.384(10) .
C27A H27A 0.9500 .
C28 C29 1.389(10) .
C28 H28 0.9500 .
C28A C29A 1.372(11) .
C28A H28A 0.9500 .
C29 C30 1.378(10) .
C29 H29 0.9500 .
C29A C30A 1.386(11) .
C29A H29A 0.9500 .
C30 H30 0.9500 .
C30A H30A 0.9500 .
C31 C38 1.381(8) .
C31 C32 1.524(8) .
C31A C38A 1.401(8) .
C31A C32A 1.503(8) .
C32 C33 1.385(8) .
C32 C37 1.398(8) .
C32A C37A 1.394(8) .
C32A C33A 1.401(8) .
C33 C34 1.396(8) .
C33 H33 0.9500 .
C33A C34A 1.383(8) .
C33A H33A 0.9500 .
C34 C35 1.398(9) .
C34 H34 0.9500 .
C34A C35A 1.382(9) .
C34A H34A 0.9500 .
C35 C36 1.387(9) .
C35 H35 0.9500 .
C35A C36A 1.389(9) .
C35A H35A 0.9500 .
C36 C37 1.395(9) .
C36 H36 0.9500 .
C36A C37A 1.382(8) .
C36A H36A 0.9500 .
C37 H37 0.9500 .
C37A H37A 0.9500 .
C38 C39 1.411(8) .
C38 H38A 0.9500 .
C38A C39A 1.401(8) .
C38A H38B 0.9500 .
C39 C40 1.494(8) .
C39A C40A 1.499(8) .
C40 C41 1.387(8) .
C40 C45 1.409(8) .
C40A C45A 1.393(8) .
C40A C41A 1.400(8) .
C41 C42 1.391(9) .
C41 H41 0.9500 .
C41A C42A 1.398(9) .
C41A H41A 0.9500 .
C42 C43 1.398(10) .
C42 H42 0.9500 .
C42A C43A 1.382(10) .
C42A H42A 0.9500 .
C43 C44 1.380(10) .
C43 H43 0.9500 .
C43A C44A 1.388(10) .
C43A H43A 0.9500 .
C44 C45 1.388(9) .
C44 H44 0.9500 .
C44A C45A 1.373(9) .
C44A H44A 0.9500 .
C45 H45 0.9500 .
C45A H45A 0.9500 .
C46 C47 1.455(12) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
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
O2 Co1 O1 C31 -30.1(4) . .
N1 Co1 O1 C31 170(2) . .
N2 Co1 O1 C31 143.8(4) . .
N4 Co1 O1 C31 -135.8(4) . .
N3 Co1 O1 C31 69.8(4) . .
O2A Co2 O1A C31A -24.7(4) . .
N1A Co2 O1A C31A -170.1(14) . .
N2A Co2 O1A C31A 147.2(4) . .
N4A Co2 O1A C31A -132.4(4) . .
N3A Co2 O1A C31A 72.4(4) . .
O1 Co1 O2 C39 25.5(4) . .
N1 Co1 O2 C39 -156.0(4) . .
N2 Co1 O2 C39 -109.7(11) . .
N4 Co1 O2 C39 122.8(4) . .
N3 Co1 O2 C39 -56.5(4) . .
O1A Co2 O2A C39A 24.3(4) . .
N1A Co2 O2A C39A -159.5(4) . .
N2A Co2 O2A C39A -98.2(11) . .
N4A Co2 O2A C39A 118.8(4) . .
N3A Co2 O2A C39A -61.7(4) . .
O13B Cl4 O13 O13B 32(3) . 2
O13B Cl4 O13 O13B 157.9(18) 3 2
O13B Cl4 O13 O13B -121(2) 4 2
O13A Cl4 O13 O13B -162.6(15) 3 2
O13A Cl4 O13 O13B 17.4(15) . 2
O13 Cl4 O13 O13B 113.9(17) 4 2
O13 Cl4 O13 O13B 17.4(15) 2 2
O13 Cl4 O13 O13B -79.1(15) 3 2
O13B Cl4 O13A O13B 90.0 3 .
O13B Cl4 O13A O13B -180.0 2 .
O13B Cl4 O13A O13B -89.999(1) 4 .
O13A Cl4 O13A O13B -139(9) 3 .
O13 Cl4 O13A O13B 161.6(16) . .
O13 Cl4 O13A O13B 71.6(16) 4 .
O13 Cl4 O13A O13B -18.4(16) 2 .
O13 Cl4 O13A O13B -108.4(16) 3 .
O13B Cl4 O13A O13B 180.0 . 2
O13B Cl4 O13A O13B -90.0 3 2
O13B Cl4 O13A O13B 90.0 4 2
O13A Cl4 O13A O13B 41(9) 3 2
O13 Cl4 O13A O13B -18.4(16) . 2
O13 Cl4 O13A O13B -108.4(16) 4 2
O13 Cl4 O13A O13B 161.6(16) 2 2
O13 Cl4 O13A O13B 71.6(16) 3 2
O13B O13A O13B O13 54(5) 2 2
Cl4 O13A O13B O13 54(5) . 2
O13B O13A O13B Cl4 -0.008(3) 2 .
Cl4 O13A O13B O13B 0.008(3) . 2
O13B Cl4 O13B O13A -126.7(5) 3 .
O13B Cl4 O13B O13A 0.005(3) 2 .
O13B Cl4 O13B O13A 126.7(5) 4 .
O13A Cl4 O13B O13A 179.997(1) 3 .
O13 Cl4 O13B O13A -21.9(18) . .
O13 Cl4 O13B O13A -108.2(14) 4 .
O13 Cl4 O13B O13A 153(2) 2 .
O13 Cl4 O13B O13A 80.5(13) 3 .
O13B Cl4 O13B O13 80(2) 3 2
O13B Cl4 O13B O13 -153(2) 2 2
O13B Cl4 O13B O13 -27(2) 4 2
O13A Cl4 O13B O13 27(2) 3 2
O13A Cl4 O13B O13 -153(2) . 2
O13 Cl4 O13B O13 -175.4(6) . 2
O13 Cl4 O13B O13 98.3(11) 4 2
O13 Cl4 O13B O13 -73.0(13) 3 2
O13B Cl4 O13B O13B -126.7(5) 3 2
O13B Cl4 O13B O13B 126.7(5) 4 2
O13A Cl4 O13B O13B 179.992(3) 3 2
O13A Cl4 O13B O13B -0.005(4) . 2
O13 Cl4 O13B O13B -21.9(18) . 2
O13 Cl4 O13B O13B -108.2(14) 4 2
O13 Cl4 O13B O13B 153(2) 2 2
O13 Cl4 O13B O13B 80.5(13) 3 2
O2 Co1 N1 C5 169.3(4) . .
O1 Co1 N1 C5 -30(2) . .
N2 Co1 N1 C5 -4.4(4) . .
N4 Co1 N1 C5 -85.6(4) . .
N3 Co1 N1 C5 68.6(4) . .
O2 Co1 N1 C1 -20.3(5) . .
O1 Co1 N1 C1 140(2) . .
N2 Co1 N1 C1 166.1(5) . .
N4 Co1 N1 C1 84.8(5) . .
N3 Co1 N1 C1 -120.9(5) . .
O2A Co2 N1A C5A 165.1(4) . .
O1A Co2 N1A C5A -49.7(17) . .
N2A Co2 N1A C5A -6.5(4) . .
N4A Co2 N1A C5A -87.8(4) . .
N3A Co2 N1A C5A 67.2(4) . .
O2A Co2 N1A C1A -18.5(5) . .
O1A Co2 N1A C1A 126.7(15) . .
N2A Co2 N1A C1A 169.9(5) . .
N4A Co2 N1A C1A 88.5(5) . .
N3A Co2 N1A C1A -116.4(5) . .
O2 Co1 N2 C6 -25.7(13) . .
O1 Co1 N2 C6 -160.7(4) . .
N1 Co1 N2 C6 21.3(4) . .
N4 Co1 N2 C6 103.3(4) . .
N3 Co1 N2 C6 -80.6(4) . .
O2 Co1 N2 C7 93.4(12) . .
O1 Co1 N2 C7 -41.6(4) . .
N1 Co1 N2 C7 140.4(4) . .
N4 Co1 N2 C7 -137.6(4) . .
N3 Co1 N2 C7 38.6(4) . .
O2 Co1 N2 C19 -145.9(10) . .
O1 Co1 N2 C19 79.1(4) . .
N1 Co1 N2 C19 -98.9(4) . .
N4 Co1 N2 C19 -16.9(3) . .
N3 Co1 N2 C19 159.2(4) . .
O2A Co2 N2A C19A -165.4(9) . .
O1A Co2 N2A C19A 72.5(4) . .
N1A Co2 N2A C19A -103.1(4) . .
N4A Co2 N2A C19A -21.0(4) . .
N3A Co2 N2A C19A 157.1(4) . .
O2A Co2 N2A C7A 75.2(11) . .
O1A Co2 N2A C7A -47.0(4) . .
N1A Co2 N2A C7A 137.5(4) . .
N4A Co2 N2A C7A -140.4(4) . .
N3A Co2 N2A C7A 37.6(3) . .
O2A Co2 N2A C6A -44.2(12) . .
O1A Co2 N2A C6A -166.4(4) . .
N1A Co2 N2A C6A 18.1(4) . .
N4A Co2 N2A C6A 100.2(4) . .
N3A Co2 N2A C6A -81.8(4) . .
O2 Co1 N3 C12 3.0(5) . .
O1 Co1 N3 C12 -85.9(5) . .
N1 Co1 N3 C12 98.6(5) . .
N2 Co1 N3 C12 175.8(5) . .
N4 Co1 N3 C12 -175.3(4) . .
O2 Co1 N3 C8 150.9(4) . .
O1 Co1 N3 C8 62.0(4) . .
N1 Co1 N3 C8 -113.4(4) . .
N2 Co1 N3 C8 -36.2(4) . .
N4 Co1 N3 C8 -27.3(6) . .
O2A Co2 N3A C12A -3.1(5) . .
O1A Co2 N3A C12A -93.5(5) . .
N1A Co2 N3A C12A 92.4(5) . .
N2A Co2 N3A C12A 171.1(5) . .
N4A Co2 N3A C12A 175.8(4) . .
O2A Co2 N3A C8A 155.0(4) . .
O1A Co2 N3A C8A 64.6(4) . .
N1A Co2 N3A C8A -109.5(4) . .
N2A Co2 N3A C8A -30.8(4) . .
N4A Co2 N3A C8A -26.1(6) . .
O2 Co1 N4 C24 14.1(5) . .
O1 Co1 N4 C24 106.3(5) . .
N1 Co1 N4 C24 -77.5(5) . .
N2 Co1 N4 C24 -159.0(5) . .
N3 Co1 N4 C24 -167.7(4) . .
O2 Co1 N4 C20 166.6(3) . .
O1 Co1 N4 C20 -101.2(4) . .
N1 Co1 N4 C20 75.1(4) . .
N2 Co1 N4 C20 -6.4(4) . .
N3 Co1 N4 C20 -15.2(6) . .
O2A Co2 N4A C20A 172.5(4) . .
O1A Co2 N4A C20A -95.3(4) . .
N1A Co2 N4A C20A 80.7(4) . .
N2A Co2 N4A C20A -1.8(4) . .
N3A Co2 N4A C20A -6.3(6) . .
O2A Co2 N4A C24A 18.0(5) . .
O1A Co2 N4A C24A 110.2(5) . .
N1A Co2 N4A C24A -73.8(5) . .
N2A Co2 N4A C24A -156.2(5) . .
N3A Co2 N4A C24A -160.8(4) . .
C5 N1 C1 C2 0.3(9) . .
Co1 N1 C1 C2 -169.8(5) . .
C5A N1A C1A C2A -1.8(9) . .
Co2 N1A C1A C2A -178.0(5) . .
N1 C1 C2 C3 0.6(10) . .
N1A C1A C2A C3A 0.4(10) . .
C1 C2 C3 C4 -0.4(10) . .
C1A C2A C3A C4A 0.5(10) . .
C2 C3 C4 C5 -0.5(11) . .
C2A C3A C4A C5A 0.0(9) . .
C1 N1 C5 C4 -1.2(9) . .
Co1 N1 C5 C4 170.0(5) . .
C1 N1 C5 C6 174.7(5) . .
Co1 N1 C5 C6 -14.1(7) . .
C3 C4 C5 N1 1.4(10) . .
C3 C4 C5 C6 -174.3(6) . .
C1A N1A C5A C4A 2.3(9) . .
Co2 N1A C5A C4A 178.9(5) . .
C1A N1A C5A C6A 176.0(5) . .
Co2 N1A C5A C6A -7.4(7) . .
C3A C4A C5A N1A -1.4(9) . .
C3A C4A C5A C6A -174.8(6) . .
C7 N2 C6 C5 -152.2(5) . .
C19 N2 C6 C5 84.5(6) . .
Co1 N2 C6 C5 -34.6(6) . .
N1 C5 C6 N2 33.6(8) . .
C4 C5 C6 N2 -150.5(6) . .
C19A N2A C6A C5A 91.1(6) . .
C7A N2A C6A C5A -145.7(5) . .
Co2 N2A C6A C5A -27.2(6) . .
N1A C5A C6A N2A 23.8(8) . .
C4A C5A C6A N2A -162.5(5) . .
C6 N2 C7 C8 80.6(6) . .
C19 N2 C7 C8 -156.3(5) . .
Co1 N2 C7 C8 -36.9(6) . .
C19A N2A C7A C8A -158.8(5) . .
C6A N2A C7A C8A 77.0(6) . .
Co2 N2A C7A C8A -41.3(6) . .
C12 N3 C8 C9 2.0(8) . .
Co1 N3 C8 C9 -149.7(5) . .
C12 N3 C8 C7 178.8(5) . .
Co1 N3 C8 C7 27.1(6) . .
N2 C7 C8 N3 4.7(7) . .
N2 C7 C8 C9 -178.4(5) . .
C12A N3A C8A C9A 2.7(8) . .
Co2 N3A C8A C9A -159.5(5) . .
C12A N3A C8A C7A 179.7(5) . .
Co2 N3A C8A C7A 17.5(6) . .
N2A C7A C8A N3A 13.9(8) . .
N2A C7A C8A C9A -169.0(5) . .
N3 C8 C9 C10 3.9(9) . .
C7 C8 C9 C10 -172.8(6) . .
N3A C8A C9A C10A 0.9(9) . .
C7A C8A C9A C10A -176.0(6) . .
C8 C9 C10 C11 -5.2(9) . .
C8A C9A C10A C11A -2.7(9) . .
C9 C10 C11 C12 0.9(10) . .
C9A C10A C11A C12A 0.7(10) . .
C8 N3 C12 C11 -6.6(8) . .
Co1 N3 C12 C11 138.1(5) . .
C8 N3 C12 C13 172.7(5) . .
Co1 N3 C12 C13 -42.5(7) . .
C10 C11 C12 N3 5.2(9) . .
C10 C11 C12 C13 -174.1(6) . .
C8A N3A C12A C11A -4.8(8) . .
Co2 N3A C12A C11A 151.7(5) . .
C8A N3A C12A C13A 171.2(5) . .
Co2 N3A C12A C13A -32.3(8) . .
C10A C11A C12A N3A 3.2(9) . .
C10A C11A C12A C13A -172.7(6) . .
N3 C12 C13 C18 -29.6(8) . .
C11 C12 C13 C18 149.7(6) . .
N3 C12 C13 C14 152.5(5) . .
C11 C12 C13 C14 -28.2(9) . .
N3A C12A C13A C18A -35.9(8) . .
C11A C12A C13A C18A 140.2(6) . .
N3A C12A C13A C14A 148.8(6) . .
C11A C12A C13A C14A -35.1(8) . .
C18 C13 C14 C15 1.6(9) . .
C12 C13 C14 C15 179.5(5) . .
C18A C13A C14A C15A 1.3(9) . .
C12A C13A C14A C15A 176.6(6) . .
C13 C14 C15 C16 0.0(9) . .
C13A C14A C15A C16A -1.5(10) . .
C14 C15 C16 C17 -1.3(9) . .
C14A C15A C16A C17A 1.4(10) . .
C15 C16 C17 C18 1.2(9) . .
C15A C16A C17A C18A -1.1(10) . .
C16 C17 C18 C13 0.4(9) . .
C14 C13 C18 C17 -1.8(8) . .
C12 C13 C18 C17 -179.7(5) . .
C14A C13A C18A C17A -1.0(9) . .
C12A C13A C18A C17A -176.3(5) . .
C16A C17A C18A C13A 0.9(9) . .
C6 N2 C19 C20 -81.0(6) . .
C7 N2 C19 C20 156.1(5) . .
Co1 N2 C19 C20 37.3(5) . .
C7A N2A C19A C20A 158.9(5) . .
C6A N2A C19A C20A -78.1(6) . .
Co2 N2A C19A C20A 40.7(6) . .
C24 N4 C20 C21 0.6(9) . .
Co1 N4 C20 C21 -155.3(5) . .
C24 N4 C20 C19 -174.6(5) . .
Co1 N4 C20 C19 29.4(6) . .
N2 C19 C20 N4 -46.7(7) . .
N2 C19 C20 C21 138.0(6) . .
C24A N4A C20A C21A 0.6(9) . .
Co2 N4A C20A C21A -156.9(5) . .
C24A N4A C20A C19A -177.5(5) . .
Co2 N4A C20A C19A 25.0(6) . .
N2A C19A C20A N4A -46.1(7) . .
N2A C19A C20A C21A 135.9(6) . .
N4 C20 C21 C22 1.2(10) . .
C19 C20 C21 C22 176.1(6) . .
N4A C20A C21A C22A 0.9(10) . .
C19A C20A C21A C22A 178.8(6) . .
C20 C21 C22 C23 -2.0(11) . .
C20A C21A C22A C23A -1.7(10) . .
C21 C22 C23 C24 0.9(11) . .
C21A C22A C23A C24A 1.0(10) . .
C20 N4 C24 C23 -1.7(8) . .
Co1 N4 C24 C23 148.6(5) . .
C20 N4 C24 C25 176.2(5) . .
Co1 N4 C24 C25 -33.5(7) . .
C22 C23 C24 N4 1.0(10) . .
C22 C23 C24 C25 -176.9(6) . .
C20A N4A C24A C23A -1.3(8) . .
Co2 N4A C24A C23A 151.1(5) . .
C20A N4A C24A C25A 173.1(5) . .
Co2 N4A C24A C25A -34.5(7) . .
C22A C23A C24A N4A 0.5(10) . .
C22A C23A C24A C25A -173.9(6) . .
N4 C24 C25 C26 -38.4(8) . .
C23 C24 C25 C26 139.5(6) . .
N4 C24 C25 C30 145.3(6) . .
C23 C24 C25 C30 -36.7(9) . .
N4A C24A C25A C26A -35.7(8) . .
C23A C24A C25A C26A 138.9(6) . .
N4A C24A C25A C30A 148.1(6) . .
C23A C24A C25A C30A -37.4(9) . .
C30 C25 C26 C27 -0.1(9) . .
C24 C25 C26 C27 -176.4(6) . .
C30A C25A C26A C27A 0.8(9) . .
C24A C25A C26A C27A -175.4(6) . .
C25 C26 C27 C28 0.4(10) . .
C25A C26A C27A C28A -0.6(10) . .
C26 C27 C28 C29 0.1(10) . .
C26A C27A C28A C29A 0.0(10) . .
C27 C28 C29 C30 -0.9(11) . .
C27A C28A C29A C30A 0.3(11) . .
C28 C29 C30 C25 1.2(11) . .
C26 C25 C30 C29 -0.6(10) . .
C24 C25 C30 C29 175.6(6) . .
C28A C29A C30A C25A -0.1(11) . .
C26A C25A C30A C29A -0.5(10) . .
C24A C25A C30A C29A 175.7(6) . .
Co1 O1 C31 C38 22.8(7) . .
Co1 O1 C31 C32 -157.3(4) . .
Co2 O1A C31A C38A 16.0(8) . .
Co2 O1A C31A C32A -162.1(4) . .
O1 C31 C32 C33 17.3(8) . .
C38 C31 C32 C33 -162.8(5) . .
O1 C31 C32 C37 -163.0(5) . .
C38 C31 C32 C37 16.9(8) . .
O1A C31A C32A C37A -161.2(6) . .
C38A C31A C32A C37A 20.6(8) . .
O1A C31A C32A C33A 20.3(8) . .
C38A C31A C32A C33A -157.9(5) . .
C37 C32 C33 C34 0.2(9) . .
C31 C32 C33 C34 179.8(5) . .
C37A C32A C33A C34A -1.9(9) . .
C31A C32A C33A C34A 176.7(5) . .
C32 C33 C34 C35 0.7(9) . .
C32A C33A C34A C35A 1.2(9) . .
C33 C34 C35 C36 -0.4(10) . .
C33A C34A C35A C36A 0.5(10) . .
C34 C35 C36 C37 -0.8(10) . .
C34A C35A C36A C37A -1.4(10) . .
C35 C36 C37 C32 1.7(10) . .
C33 C32 C37 C36 -1.4(9) . .
C31 C32 C37 C36 179.0(6) . .
C35A C36A C37A C32A 0.7(10) . .
C33A C32A C37A C36A 0.9(9) . .
C31A C32A C37A C36A -177.6(6) . .
O1 C31 C38 C39 0.5(9) . .
C32 C31 C38 C39 -179.4(5) . .
O1A C31A C38A C39A 2.6(9) . .
C32A C31A C38A C39A -179.3(5) . .
Co1 O2 C39 C38 -12.8(8) . .
Co1 O2 C39 C40 169.2(3) . .
C31 C38 C39 O2 -6.6(9) . .
C31 C38 C39 C40 171.4(5) . .
Co2 O2A C39A C38A -15.5(8) . .
Co2 O2A C39A C40A 168.2(4) . .
C31A C38A C39A O2A -3.0(10) . .
C31A C38A C39A C40A 173.2(5) . .
O2 C39 C40 C41 -159.0(5) . .
C38 C39 C40 C41 22.9(8) . .
O2 C39 C40 C45 22.0(7) . .
C38 C39 C40 C45 -156.1(5) . .
O2A C39A C40A C45A 26.2(8) . .
C38A C39A C40A C45A -150.4(6) . .
O2A C39A C40A C41A -154.7(5) . .
C38A C39A C40A C41A 28.7(8) . .
C45 C40 C41 C42 -0.2(9) . .
C39 C40 C41 C42 -179.2(5) . .
C45A C40A C41A C42A -0.4(9) . .
C39A C40A C41A C42A -179.5(6) . .
C40 C41 C42 C43 1.9(9) . .
C40A C41A C42A C43A 1.1(10) . .
C41 C42 C43 C44 -1.9(10) . .
C41A C42A C43A C44A -0.9(11) . .
C42 C43 C44 C45 0.1(10) . .
C42A C43A C44A C45A 0.0(11) . .
C43 C44 C45 C40 1.6(10) . .
C41 C40 C45 C44 -1.6(9) . .
C39 C40 C45 C44 177.5(6) . .
C43A C44A C45A C40A 0.8(11) . .
C41A C40A C45A C44A -0.6(9) . .
C39A C40A C45A C44A 178.6(6) . .
