#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:55:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179218 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/44/4314403.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_4314403
loop_
_publ_author_name
'Katarzyna Grubel'
'Katarzyna Rudzka'
'Atta M. Arif'
'Katie L. Klotz'
'Jason A. Halfen'
'Lisa M. Berreau'
_publ_section_title
;
 Synthesis, Characterization, and Ligand Exchange Reactivity of a Series
 of First Row Divalent Metal 3-Hydroxyflavonolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              82
_journal_page_last               96
_journal_paper_doi               10.1021/ic901405h
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C45 H35 N4 O3 Co, ,(C2 H3 N),(Cl O4)'
_chemical_formula_sum            'C47 H38 Cl Co N5 O7'
_chemical_formula_weight         879.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.7509(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   43.8551(6)
_cell_length_b                   18.2721(2)
_cell_length_c                   21.2336(3)
_cell_measurement_reflns_used    18366
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     16658.4(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36402
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.9004
_exptl_absorpt_correction_T_min  0.8223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7280
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1084
_refine_ls_number_reflns         19074
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0818P)²+26.3110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                12309
_reflns_number_total             19074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901405h_si_001_6.cif
_cod_data_source_block           usu192
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314403
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.689612(10) 0.22922(2) 0.188414(19) 0.02023(11) Uani 1 1 d . . .
Co2 Co 0.589291(10) 0.58905(2) 0.302841(19) 0.02190(11) Uani 1 1 d . . .
Cl1 Cl 0.746657(18) 0.04998(4) 0.42452(4) 0.02639(18) Uani 1 1 d . . .
Cl2 Cl 0.53803(2) 0.65728(6) -0.01621(4) 0.0436(2) Uani 1 1 d . . .
O1 O 0.66678(5) 0.16844(11) 0.23894(10) 0.0237(5) Uani 1 1 d . . .
O1A O 0.60983(5) 0.64514(11) 0.24550(9) 0.0231(5) Uani 1 1 d . . .
O2 O 0.65593(5) 0.17849(11) 0.11168(10) 0.0237(5) Uani 1 1 d . . .
O2A O 0.61697(5) 0.66329(11) 0.37236(10) 0.0245(5) Uani 1 1 d . . .
O3 O 0.59532(5) 0.06388(13) 0.19504(11) 0.0327(6) Uani 1 1 d . . .
O3A O 0.66720(5) 0.79101(11) 0.27369(9) 0.0223(5) Uani 1 1 d . . .
O4 O 0.76856(6) 0.10843(14) 0.42943(15) 0.0508(7) Uani 1 1 d . . .
O4A O 0.54949(7) 0.67754(19) 0.04898(13) 0.0594(9) Uani 1 1 d . . .
O5 O 0.76293(6) -0.01873(13) 0.43405(13) 0.0457(7) Uani 1 1 d . . .
O5A O 0.51042(7) 0.70039(17) -0.04158(14) 0.0577(8) Uani 1 1 d . . .
O6 O 0.72836(7) 0.05742(15) 0.47306(12) 0.0441(7) Uani 1 1 d . . .
O6A O 0.52887(7) 0.58121(15) -0.01973(13) 0.0544(8) Uani 1 1 d . . .
O7 O 0.72664(7) 0.05124(18) 0.36248(12) 0.0570(8) Uani 1 1 d . . .
O7A O 0.56064(8) 0.6688(2) -0.05444(14) 0.0685(10) Uani 1 1 d . . .
N1 N 0.71632(6) 0.27575(14) 0.27291(12) 0.0240(6) Uani 1 1 d . . .
N1A N 0.56429(6) 0.52207(15) 0.22916(13) 0.0275(6) Uani 1 1 d . . .
N2 N 0.71133(6) 0.32346(13) 0.15295(12) 0.0210(5) Uani 1 1 d . . .
N2A N 0.56769(6) 0.50967(14) 0.35574(12) 0.0244(6) Uani 1 1 d . . .
N3 N 0.72423(6) 0.17730(13) 0.13759(11) 0.0209(5) Uani 1 1 d . . .
N3A N 0.62817(6) 0.51407(13) 0.35205(12) 0.0230(6) Uani 1 1 d . . .
N4 N 0.65181(6) 0.31917(13) 0.15786(12) 0.0213(6) Uani 1 1 d . . .
N4A N 0.55110(6) 0.65630(15) 0.33183(13) 0.0271(6) Uani 1 1 d . . .
C1 C 0.72222(8) 0.24339(19) 0.33117(15) 0.0305(8) Uani 1 1 d . . .
H1 H 0.7161 0.1939 0.3345 0.037 Uiso 1 1 calc R . .
C1A C 0.55779(8) 0.5392(2) 0.16627(16) 0.0322(8) Uani 1 1 d . . .
H1A H 0.5650 0.5845 0.1528 0.039 Uiso 1 1 calc R . .
C2 C 0.73675(9) 0.2794(2) 0.38602(17) 0.0361(8) Uani 1 1 d . . .
H2 H 0.7400 0.2556 0.4266 0.043 Uiso 1 1 calc R . .
C2A C 0.54094(9) 0.4928(2) 0.12067(18) 0.0409(9) Uani 1 1 d . . .
H2A H 0.5369 0.5057 0.0764 0.049 Uiso 1 1 calc R . .
C3 C 0.74645(9) 0.3502(2) 0.38123(17) 0.0360(8) Uani 1 1 d . . .
H3 H 0.7569 0.3756 0.4184 0.043 Uiso 1 1 calc R . .
C3A C 0.53018(8) 0.4277(2) 0.14048(19) 0.0418(10) Uani 1 1 d . . .
H3A H 0.5184 0.3953 0.1099 0.050 Uiso 1 1 calc R . .
C4 C 0.74095(8) 0.38410(18) 0.32191(16) 0.0292(7) Uani 1 1 d . . .
H4 H 0.7479 0.4328 0.3176 0.035 Uiso 1 1 calc R . .
C4A C 0.53666(8) 0.40978(19) 0.20480(18) 0.0349(8) Uani 1 1 d . . .
H4A H 0.5293 0.3651 0.2192 0.042 Uiso 1 1 calc R . .
C5 C 0.72514(7) 0.34604(16) 0.26858(15) 0.0224(7) Uani 1 1 d . . .
C5A C 0.55401(7) 0.45772(17) 0.24814(16) 0.0275(7) Uani 1 1 d . . .
C6 C 0.71529(8) 0.38060(16) 0.20334(15) 0.0245(7) Uani 1 1 d . . .
H6A H 0.6954 0.4072 0.2010 0.029 Uiso 1 1 calc R . .
H6B H 0.7313 0.4163 0.1963 0.029 Uiso 1 1 calc R . .
C6A C 0.56397(8) 0.44071(17) 0.31825(16) 0.0291(7) Uani 1 1 d . . .
H6A1 H 0.5482 0.4094 0.3322 0.035 Uiso 1 1 calc R . .
H6A2 H 0.5840 0.4137 0.3260 0.035 Uiso 1 1 calc R . .
C7 C 0.74226(7) 0.30291(17) 0.14133(16) 0.0252(7) Uani 1 1 d . . .
H7A H 0.7579 0.3071 0.1820 0.030 Uiso 1 1 calc R . .
H7B H 0.7482 0.3374 0.1100 0.030 Uiso 1 1 calc R . .
C7A C 0.58932(8) 0.50135(19) 0.41818(15) 0.0295(8) Uani 1 1 d . . .
H7A1 H 0.5834 0.4579 0.4407 0.035 Uiso 1 1 calc R . .
H7A2 H 0.5879 0.5449 0.4452 0.035 Uiso 1 1 calc R . .
C8 C 0.74261(7) 0.22614(16) 0.11601(14) 0.0219(6) Uani 1 1 d . . .
C8A C 0.62218(8) 0.49287(17) 0.40929(15) 0.0254(7) Uani 1 1 d . . .
C9 C 0.76197(8) 0.20829(18) 0.07399(15) 0.0255(7) Uani 1 1 d . . .
H9 H 0.7749 0.2443 0.0605 0.031 Uiso 1 1 calc R . .
C9A C 0.64500(8) 0.46643(19) 0.45881(16) 0.0322(8) Uani 1 1 d . . .
H9A H 0.6399 0.4512 0.4981 0.039 Uiso 1 1 calc R . .
C10 C 0.76205(8) 0.13713(18) 0.05218(15) 0.0275(7) Uani 1 1 d . . .
H10 H 0.7749 0.1234 0.0232 0.033 Uiso 1 1 calc R . .
C10A C 0.67518(9) 0.4625(2) 0.45043(17) 0.0378(9) Uani 1 1 d . . .
H10A H 0.6914 0.4460 0.4842 0.045 Uiso 1 1 calc R . .
C11 C 0.74315(8) 0.08624(17) 0.07325(14) 0.0250(7) Uani 1 1 d . . .
H11 H 0.7427 0.0371 0.0585 0.030 Uiso 1 1 calc R . .
C11A C 0.68148(8) 0.48297(19) 0.39171(16) 0.0330(8) Uani 1 1 d . . .
H11A H 0.7022 0.4800 0.3847 0.040 Uiso 1 1 calc R . .
C12 C 0.72467(7) 0.10723(16) 0.11619(14) 0.0219(7) Uani 1 1 d . . .
C12A C 0.65766(8) 0.50785(17) 0.34283(15) 0.0252(7) Uani 1 1 d . . .
C13 C 0.70523(7) 0.05158(16) 0.14002(14) 0.0216(7) Uani 1 1 d . . .
C13A C 0.66388(8) 0.52464(17) 0.27814(15) 0.0257(7) Uani 1 1 d . . .
C14 C 0.68760(8) 0.00209(17) 0.09737(15) 0.0290(7) Uani 1 1 d . . .
H14 H 0.6879 0.0047 0.0528 0.035 Uiso 1 1 calc R . .
C14A C 0.69128(8) 0.56000(19) 0.27136(17) 0.0326(8) Uani 1 1 d . . .
H14A H 0.7059 0.5751 0.3085 0.039 Uiso 1 1 calc R . .
C15 C 0.66980(9) -0.05052(19) 0.11935(18) 0.0380(9) Uani 1 1 d . . .
H15 H 0.6579 -0.0839 0.0900 0.046 Uiso 1 1 calc R . .
C15A C 0.69731(9) 0.57320(19) 0.21083(19) 0.0371(9) Uani 1 1 d . . .
H15A H 0.7161 0.5970 0.2068 0.045 Uiso 1 1 calc R . .
C16 C 0.66933(9) -0.05466(19) 0.18426(18) 0.0377(9) Uani 1 1 d . . .
H16 H 0.6570 -0.0907 0.1993 0.045 Uiso 1 1 calc R . .
C16A C 0.67613(9) 0.55198(19) 0.15584(17) 0.0346(8) Uani 1 1 d . . .
H16A H 0.6804 0.5613 0.1144 0.042 Uiso 1 1 calc R . .
C17 C 0.68680(9) -0.00649(18) 0.22717(17) 0.0339(8) Uani 1 1 d . . .
H17 H 0.6863 -0.0094 0.2716 0.041 Uiso 1 1 calc R . .
C17A C 0.64900(9) 0.51733(18) 0.16186(16) 0.0321(8) Uani 1 1 d . . .
H17A H 0.6344 0.5029 0.1244 0.039 Uiso 1 1 calc R . .
C18 C 0.70502(8) 0.04610(17) 0.20560(15) 0.0263(7) Uani 1 1 d . . .
H18 H 0.7174 0.0784 0.2354 0.032 Uiso 1 1 calc R . .
C18A C 0.64272(8) 0.50325(17) 0.22279(15) 0.0274(7) Uani 1 1 d . . .
H18A H 0.6240 0.4790 0.2265 0.033 Uiso 1 1 calc R . .
C19 C 0.68991(8) 0.34589(17) 0.09304(15) 0.0256(7) Uani 1 1 d . . .
H19A H 0.6928 0.3134 0.0574 0.031 Uiso 1 1 calc R . .
H19B H 0.6948 0.3966 0.0819 0.031 Uiso 1 1 calc R . .
C19A C 0.53682(8) 0.53613(18) 0.36347(17) 0.0305(8) Uani 1 1 d . . .
H19C H 0.5311 0.5121 0.4012 0.037 Uiso 1 1 calc R . .
H19D H 0.5210 0.5231 0.3249 0.037 Uiso 1 1 calc R . .
C20 C 0.65639(7) 0.34195(16) 0.10071(14) 0.0221(7) Uani 1 1 d . . .
C20A C 0.53732(8) 0.61794(18) 0.37266(16) 0.0293(7) Uani 1 1 d . . .
C21 C 0.63231(8) 0.35909(18) 0.04951(15) 0.0301(8) Uani 1 1 d . . .
H21 H 0.6364 0.3761 0.0097 0.036 Uiso 1 1 calc R . .
C21A C 0.52344(9) 0.6503(2) 0.41842(18) 0.0384(9) Uani 1 1 d . . .
H21A H 0.5145 0.6212 0.4470 0.046 Uiso 1 1 calc R . .
C22 C 0.60217(9) 0.3505(2) 0.05860(17) 0.0359(8) Uani 1 1 d . . .
H22 H 0.5850 0.3583 0.0239 0.043 Uiso 1 1 calc R . .
C22A C 0.52277(9) 0.7259(2) 0.42187(19) 0.0423(9) Uani 1 1 d . . .
H22A H 0.5136 0.7498 0.4531 0.051 Uiso 1 1 calc R . .
C23 C 0.59717(8) 0.33061(19) 0.11825(17) 0.0340(8) Uani 1 1 d . . .
H23 H 0.5765 0.3268 0.1253 0.041 Uiso 1 1 calc R . .
C23A C 0.53590(8) 0.76583(19) 0.37851(18) 0.0365(9) Uani 1 1 d . . .
H23A H 0.5353 0.8178 0.3792 0.044 Uiso 1 1 calc R . .
C24 C 0.62219(8) 0.31613(16) 0.16803(15) 0.0250(7) Uani 1 1 d . . .
C24A C 0.54986(8) 0.73027(18) 0.33426(17) 0.0295(7) Uani 1 1 d . . .
C25 C 0.61812(8) 0.29957(17) 0.23439(16) 0.0258(7) Uani 1 1 d . . .
C25A C 0.56212(8) 0.77264(18) 0.28571(17) 0.0308(8) Uani 1 1 d . . .
C26 C 0.64100(8) 0.31934(17) 0.28717(15) 0.0281(7) Uani 1 1 d . . .
H26 H 0.6594 0.3428 0.2805 0.034 Uiso 1 1 calc R . .
C26A C 0.58021(9) 0.83560(19) 0.30317(18) 0.0353(8) Uani 1 1 d . . .
H26A H 0.5853 0.8501 0.3470 0.042 Uiso 1 1 calc R . .
C27 C 0.63731(9) 0.30528(19) 0.34914(17) 0.0360(8) Uani 1 1 d . . .
H27 H 0.6532 0.3189 0.3847 0.043 Uiso 1 1 calc R . .
C27A C 0.59064(9) 0.87665(19) 0.2573(2) 0.0424(10) Uani 1 1 d . . .
H27A H 0.6034 0.9183 0.2698 0.051 Uiso 1 1 calc R . .
C28 C 0.61065(10) 0.2716(2) 0.35946(18) 0.0408(9) Uani 1 1 d . . .
H28 H 0.6082 0.2615 0.4021 0.049 Uiso 1 1 calc R . .
C28A C 0.58269(10) 0.8576(2) 0.1939(2) 0.0468(10) Uani 1 1 d . . .
H28A H 0.5896 0.8865 0.1624 0.056 Uiso 1 1 calc R . .
C29 C 0.58755(9) 0.2524(2) 0.30794(19) 0.0396(9) Uani 1 1 d . . .
H29 H 0.5690 0.2299 0.3150 0.048 Uiso 1 1 calc R . .
C29A C 0.56443(10) 0.7959(2) 0.17529(19) 0.0443(10) Uani 1 1 d . . .
H29A H 0.5588 0.7829 0.1311 0.053 Uiso 1 1 calc R . .
C30 C 0.59133(8) 0.26582(18) 0.24574(18) 0.0330(8) Uani 1 1 d . . .
H30 H 0.5754 0.2518 0.2104 0.040 Uiso 1 1 calc R . .
C30A C 0.55447(9) 0.75382(19) 0.22103(18) 0.0367(9) Uani 1 1 d . . .
H30A H 0.5422 0.7114 0.2082 0.044 Uiso 1 1 calc R . .
C31 C 0.64199(7) 0.13568(16) 0.20534(14) 0.0212(6) Uani 1 1 d . . .
C31A C 0.62961(7) 0.69534(16) 0.27391(14) 0.0195(6) Uani 1 1 d . . .
C32 C 0.63671(7) 0.14294(16) 0.13638(15) 0.0215(7) Uani 1 1 d . . .
C32A C 0.63229(7) 0.70470(16) 0.34272(14) 0.0209(6) Uani 1 1 d . . .
C33 C 0.60866(8) 0.11073(17) 0.09847(15) 0.0258(7) Uani 1 1 d . . .
C33A C 0.65220(7) 0.76228(16) 0.37378(14) 0.0196(6) Uani 1 1 d . . .
C34 C 0.60009(8) 0.11788(19) 0.03097(16) 0.0323(8) Uani 1 1 d . . .
H34 H 0.6131 0.1443 0.0083 0.039 Uiso 1 1 calc R . .
C34A C 0.65472(7) 0.78059(17) 0.43933(14) 0.0235(7) Uani 1 1 d . . .
H34A H 0.6442 0.7520 0.4655 0.028 Uiso 1 1 calc R . .
C35 C 0.57305(10) 0.0869(2) -0.00187(18) 0.0430(10) Uani 1 1 d . . .
H35 H 0.5673 0.0924 -0.0472 0.052 Uiso 1 1 calc R . .
C35A C 0.67242(8) 0.83984(17) 0.46554(15) 0.0259(7) Uani 1 1 d . . .
H35A H 0.6742 0.8516 0.5097 0.031 Uiso 1 1 calc R . .
C36 C 0.55384(9) 0.0470(2) 0.03103(19) 0.0451(10) Uani 1 1 d . . .
H36 H 0.5353 0.0251 0.0078 0.054 Uiso 1 1 calc R . .
C36A C 0.68784(7) 0.88259(17) 0.42688(15) 0.0244(7) Uani 1 1 d . . .
H36A H 0.6998 0.9237 0.4450 0.029 Uiso 1 1 calc R . .
C37 C 0.56183(9) 0.0394(2) 0.09666(19) 0.0425(9) Uani 1 1 d . . .
H37 H 0.5489 0.0124 0.1191 0.051 Uiso 1 1 calc R . .
C37A C 0.68589(7) 0.86574(16) 0.36311(14) 0.0219(7) Uani 1 1 d . . .
H37A H 0.6963 0.8949 0.3371 0.026 Uiso 1 1 calc R . .
C38 C 0.58913(8) 0.07203(18) 0.12976(16) 0.0298(8) Uani 1 1 d . . .
C38A C 0.66833(7) 0.80520(16) 0.33712(13) 0.0199(6) Uani 1 1 d . . .
C39 C 0.62132(8) 0.09583(17) 0.23273(15) 0.0252(7) Uani 1 1 d . . .
C39A C 0.64771(7) 0.73735(16) 0.24212(14) 0.0198(6) Uani 1 1 d . . .
C40 C 0.62226(8) 0.08242(17) 0.30114(16) 0.0278(7) Uani 1 1 d . . .
C40A C 0.65024(7) 0.73226(16) 0.17420(14) 0.0224(7) Uani 1 1 d . . .
C41 C 0.59533(9) 0.0583(2) 0.32107(17) 0.0362(8) Uani 1 1 d . . .
H41 H 0.5765 0.0521 0.2904 0.043 Uiso 1 1 calc R . .
C41A C 0.67701(8) 0.75567(19) 0.15440(16) 0.0296(8) Uani 1 1 d . . .
H41A H 0.6938 0.7759 0.1849 0.036 Uiso 1 1 calc R . .
C42 C 0.59619(10) 0.0437(2) 0.38542(19) 0.0509(11) Uani 1 1 d . . .
H42 H 0.5779 0.0276 0.3987 0.061 Uiso 1 1 calc R . .
C42A C 0.67937(9) 0.7498(2) 0.09088(16) 0.0373(9) Uani 1 1 d . . .
H42A H 0.6980 0.7648 0.0782 0.045 Uiso 1 1 calc R . .
C43 C 0.62352(10) 0.0525(3) 0.43053(19) 0.0536(12) Uani 1 1 d . . .
H43 H 0.6241 0.0418 0.4745 0.064 Uiso 1 1 calc R . .
C43A C 0.65520(9) 0.7225(2) 0.04580(16) 0.0381(9) Uani 1 1 d . . .
H43A H 0.6570 0.7193 0.0020 0.046 Uiso 1 1 calc R . .
C44 C 0.64977(10) 0.0767(2) 0.41134(18) 0.0447(10) Uani 1 1 d . . .
H44 H 0.6685 0.0831 0.4424 0.054 Uiso 1 1 calc R . .
C44A C 0.62807(8) 0.6995(2) 0.06401(16) 0.0352(8) Uani 1 1 d . . .
H44A H 0.6112 0.6808 0.0327 0.042 Uiso 1 1 calc R . .
C45 C 0.64943(8) 0.09194(19) 0.34739(16) 0.0324(8) Uani 1 1 d . . .
H45 H 0.6678 0.1090 0.3350 0.039 Uiso 1 1 calc R . .
C45A C 0.62566(8) 0.70373(19) 0.12785(15) 0.0285(7) Uani 1 1 d . . .
H45A H 0.6072 0.6872 0.1404 0.034 Uiso 1 1 calc R . .
N5 N 0.51479(19) 0.8828(4) 0.0437(4) 0.143(2) Uiso 1 1 d D A -1
C46 C 0.5361(2) 0.8668(4) 0.0215(4) 0.116(2) Uiso 1 1 d D A -1
C47 C 0.5654(2) 0.8495(6) 0.0033(5) 0.165(4) Uiso 1 1 d D A -1
H47A H 0.5812 0.8384 0.0420 0.248 Uiso 1 1 calc R A -1
H47B H 0.5723 0.8915 -0.0190 0.248 Uiso 1 1 calc R A -1
H47C H 0.5627 0.8069 -0.0254 0.248 Uiso 1 1 calc R A -1
N6 N 0.4838(3) 0.9756(7) 0.1404(6) 0.123(4) Uiso 0.50 1 d PD B -1
C48 C 0.4910(3) 0.9537(7) 0.1945(6) 0.088(4) Uiso 0.50 1 d PD B -1
C49 C 0.4982(7) 0.9170(5) 0.2568(8) 0.093(4) Uiso 0.50 1 d PD B -1
H49A H 0.5099 0.8721 0.2532 0.139 Uiso 0.50 1 calc PR B -1
H49B H 0.4788 0.9049 0.2706 0.139 Uiso 0.50 1 calc PR B -1
H49C H 0.5108 0.9496 0.2886 0.139 Uiso 0.50 1 calc PR B -1
N7 N 0.5085(4) 1.1601(9) 0.1471(7) 0.141(5) Uiso 0.50 1 d P C -1
C50 C 0.5008(4) 1.2008(9) 0.1760(8) 0.119(5) Uiso 0.50 1 d PD C -1
C51 C 0.4993(4) 1.2452(8) 0.2243(6) 0.119(5) Uiso 0.50 1 d PD C -1
H51A H 0.4782 1.2658 0.2185 0.178 Uiso 0.50 1 calc PR C -1
H51B H 0.5144 1.2849 0.2254 0.178 Uiso 0.50 1 calc PR C -1
H51C H 0.5040 1.2179 0.2648 0.178 Uiso 0.50 1 calc PR C -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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N1 91.14(9) . . ?
O1 Co1 O2 79.81(8) . . ?
N1 Co1 O2 169.84(9) . . ?
O1 Co1 N2 161.56(9) . . ?
N1 Co1 N2 76.66(10) . . ?
O2 Co1 N2 110.92(9) . . ?
O1 Co1 N3 119.73(9) . . ?
N1 Co1 N3 105.45(10) . . ?
O2 Co1 N3 83.24(8) . . ?
N2 Co1 N3 77.37(9) . . ?
O1 Co1 N4 97.96(9) . . ?
N1 Co1 N4 101.11(9) . . ?
O2 Co1 N4 75.85(8) . . ?
N2 Co1 N4 71.48(9) . . ?
N3 Co1 N4 132.59(9) . . ?
O1A Co2 N1A 94.50(10) . . ?
O1A Co2 N2A 169.48(9) . . ?
N1A Co2 N2A 77.29(10) . . ?
O1A Co2 O2A 80.29(8) . . ?
N1A Co2 O2A 174.79(9) . . ?
N2A Co2 O2A 107.88(9) . . ?
O1A Co2 N4A 110.30(9) . . ?
N1A Co2 N4A 102.43(10) . . ?
N2A Co2 N4A 78.25(10) . . ?
O2A Co2 N4A 79.57(9) . . ?
O1A Co2 N3A 101.87(9) . . ?
N1A Co2 N3A 102.68(10) . . ?
N2A Co2 N3A 73.98(10) . . ?
O2A Co2 N3A 78.56(9) . . ?
N4A Co2 N3A 137.00(9) . . ?
O4 Cl1 O7 109.53(18) . . ?
O4 Cl1 O6 110.08(18) . . ?
O7 Cl1 O6 109.42(17) . . ?
O4 Cl1 O5 109.63(17) . . ?
O7 Cl1 O5 109.78(18) . . ?
O6 Cl1 O5 108.38(16) . . ?
O7A Cl2 O4A 111.61(18) . . ?
O7A Cl2 O6A 109.4(2) . . ?
O4A Cl2 O6A 109.88(19) . . ?
O7A Cl2 O5A 109.5(2) . . ?
O4A Cl2 O5A 108.81(19) . . ?
O6A Cl2 O5A 107.49(18) . . ?
C31 O1 Co1 114.80(18) . . ?
C31A O1A Co2 115.11(18) . . ?
C32 O2 Co1 108.56(18) . . ?
C32A O2A Co2 108.35(18) . . ?
C38 O3 C39 120.8(2) . . ?
C38A O3A C39A 120.6(2) . . ?
C1 N1 C5 118.4(3) . . ?
C1 N1 Co1 125.0(2) . . ?
C5 N1 Co1 116.2(2) . . ?
C1A N1A C5A 118.9(3) . . ?
C1A N1A Co2 125.0(2) . . ?
C5A N1A Co2 116.0(2) . . ?
C7 N2 C19 111.8(2) . . ?
C7 N2 C6 108.9(2) . . ?
C19 N2 C6 112.8(2) . . ?
C7 N2 Co1 109.80(18) . . ?
C19 N2 Co1 105.74(18) . . ?
C6 N2 Co1 107.67(18) . . ?
C7A N2A C19A 111.8(3) . . ?
C7A N2A C6A 112.1(3) . . ?
C19A N2A C6A 109.6(3) . . ?
C7A N2A Co2 105.44(19) . . ?
C19A N2A Co2 110.22(19) . . ?
C6A N2A Co2 107.62(19) . . ?
C8 N3 C12 117.4(3) . . ?
C8 N3 Co1 113.25(19) . . ?
C12 N3 Co1 128.0(2) . . ?
C12A N3A C8A 118.2(3) . . ?
C12A N3A Co2 129.5(2) . . ?
C8A N3A Co2 108.8(2) . . ?
C20 N4 C24 118.8(3) . . ?
C20 N4 Co1 104.03(19) . . ?
C24 N4 Co1 125.11(19) . . ?
C20A N4A C24A 117.8(3) . . ?
C20A N4A Co2 110.2(2) . . ?
C24A N4A Co2 126.2(2) . . ?
N1 C1 C2 122.5(3) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
N1A C1A C2A 121.8(3) . . ?
N1A C1A H1A 119.1 . . ?
C2A C1A H1A 119.1 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C3A C2A C1A 118.9(3) . . ?
C3A C2A H2A 120.5 . . ?
C1A C2A H2A 120.5 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C4A C3A C2A 119.6(3) . . ?
C4A C3A H3A 120.2 . . ?
C2A C3A H3A 120.2 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C3A C4A C5A 119.0(4) . . ?
C3A C4A H4A 120.5 . . ?
C5A C4A H4A 120.5 . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 C6 115.5(3) . . ?
C4 C5 C6 122.9(3) . . ?
N1A C5A C4A 121.7(3) . . ?
N1A C5A C6A 115.5(3) . . ?
C4A C5A C6A 122.7(3) . . ?
N2 C6 C5 109.8(2) . . ?
N2 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N2A C6A C5A 109.6(3) . . ?
N2A C6A H6A1 109.7 . . ?
C5A C6A H6A1 109.7 . . ?
N2A C6A H6A2 109.7 . . ?
C5A C6A H6A2 109.7 . . ?
H6A1 C6A H6A2 108.2 . . ?
N2 C7 C8 112.0(3) . . ?
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 110.9(3) . . ?
N2A C7A H7A1 109.5 . . ?
C8A C7A H7A1 109.5 . . ?
N2A C7A H7A2 109.5 . . ?
C8A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 108.0 . . ?
N3 C8 C9 123.4(3) . . ?
N3 C8 C7 116.5(3) . . ?
C9 C8 C7 120.0(3) . . ?
N3A C8A C9A 122.7(3) . . ?
N3A C8A C7A 116.8(3) . . ?
C9A C8A C7A 120.4(3) . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C10A C9A C8A 119.2(3) . . ?
C10A C9A H9A 120.4 . . ?
C8A C9A H9A 120.4 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C9A C10A C11A 118.5(3) . . ?
C9A C10A H10A 120.7 . . ?
C11A C10A H10A 120.7 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C10A C11A C12A 120.2(3) . . ?
C10A C11A H11A 119.9 . . ?
C12A C11A H11A 119.9 . . ?
N3 C12 C11 121.9(3) . . ?
N3 C12 C13 119.0(3) . . ?
C11 C12 C13 119.2(3) . . ?
N3A C12A C11A 121.0(3) . . ?
N3A C12A C13A 118.5(3) . . ?
C11A C12A C13A 120.4(3) . . ?
C14 C13 C18 119.0(3) . . ?
C14 C13 C12 120.3(3) . . ?
C18 C13 C12 120.7(3) . . ?
C18A C13A C14A 118.7(3) . . ?
C18A C13A C12A 120.3(3) . . ?
C14A C13A C12A 121.0(3) . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C15A C14A C13A 120.5(3) . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A H14A 119.8 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14A C15A C16A 120.6(3) . . ?
C14A C15A H15A 119.7 . . ?
C16A C15A H15A 119.7 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C17A C16A C15A 119.5(3) . . ?
C17A C16A H16A 120.2 . . ?
C15A C16A H16A 120.2 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C16A C17A C18A 120.4(3) . . ?
C16A C17A H17A 119.8 . . ?
C18A C17A H17A 119.8 . . ?
C17 C18 C13 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C13A C18A C17A 120.3(3) . . ?
C13A C18A H18A 119.9 . . ?
C17A C18A H18A 119.9 . . ?
N2 C19 C20 110.8(2) . . ?
N2 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N2A C19A C20A 110.4(3) . . ?
N2A C19A H19C 109.6 . . ?
C20A C19A H19C 109.6 . . ?
N2A C19A H19D 109.6 . . ?
C20A C19A H19D 109.6 . . ?
H19C C19A H19D 108.1 . . ?
N4 C20 C21 123.4(3) . . ?
N4 C20 C19 116.2(3) . . ?
C21 C20 C19 120.4(3) . . ?
N4A C20A C21A 123.3(3) . . ?
N4A C20A C19A 115.4(3) . . ?
C21A C20A C19A 121.3(3) . . ?
C22 C21 C20 117.5(3) . . ?
C22 C21 H21 121.3 . . ?
C20 C21 H21 121.3 . . ?
C20A C21A C22A 118.8(3) . . ?
C20A C21A H21A 120.6 . . ?
C22A C21A H21A 120.6 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C21A C22A C23A 118.2(3) . . ?
C21A C22A H22A 120.9 . . ?
C23A C22A H22A 120.9 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C24A C23A C22A 120.3(3) . . ?
C24A C23A H23A 119.9 . . ?
C22A C23A H23A 119.9 . . ?
N4 C24 C23 120.3(3) . . ?
N4 C24 C25 117.5(3) . . ?
C23 C24 C25 122.2(3) . . ?
N4A C24A C23A 121.4(3) . . ?
N4A C24A C25A 118.3(3) . . ?
C23A C24A C25A 120.2(3) . . ?
C30 C25 C26 118.1(3) . . ?
C30 C25 C24 121.5(3) . . ?
C26 C25 C24 120.3(3) . . ?
C30A C25A C26A 118.3(3) . . ?
C30A C25A C24A 120.8(3) . . ?
C26A C25A C24A 120.8(3) . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C27A C26A C25A 120.7(3) . . ?
C27A C26A H26A 119.7 . . ?
C25A C26A H26A 119.7 . . ?
C28 C27 C26 120.1(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C28A C27A C26A 120.2(4) . . ?
C28A C27A H27A 119.9 . . ?
C26A C27A H27A 119.9 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C27A C28A C29A 120.2(4) . . ?
C27A C28A H28A 119.9 . . ?
C29A C28A H28A 119.9 . . ?
C28 C29 C30 120.0(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C30A C29A C28A 119.9(4) . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29 C30 C25 120.9(4) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C29A C30A C25A 120.8(4) . . ?
C29A C30A H30A 119.6 . . ?
C25A C30A H30A 119.6 . . ?
O1 C31 C39 123.5(3) . . ?
O1 C31 C32 116.9(3) . . ?
C39 C31 C32 119.6(3) . . ?
O1A C31A C39A 123.7(3) . . ?
O1A C31A C32A 116.9(3) . . ?
C39A C31A C32A 119.4(3) . . ?
O2 C32 C31 119.2(3) . . ?
O2 C32 C33 122.8(3) . . ?
C31 C32 C33 118.0(3) . . ?
O2A C32A C33A 123.0(3) . . ?
O2A C32A C31A 119.3(3) . . ?
C33A C32A C31A 117.7(3) . . ?
C38 C33 C34 118.2(3) . . ?
C38 C33 C32 118.7(3) . . ?
C34 C33 C32 123.1(3) . . ?
C38A C33A C34A 118.0(3) . . ?
C38A C33A C32A 119.0(3) . . ?
C34A C33A C32A 122.9(3) . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C35A C34A C33A 120.5(3) . . ?
C35A C34A H34A 119.8 . . ?
C33A C34A H34A 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C34A C35A C36A 119.9(3) . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C37A C36A C35A 120.7(3) . . ?
C37A C36A H36A 119.6 . . ?
C35A C36A H36A 119.6 . . ?
C36 C37 C38 119.0(3) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C36A C37A C38A 119.1(3) . . ?
C36A C37A H37A 120.5 . . ?
C38A C37A H37A 120.5 . . ?
O3 C38 C33 122.0(3) . . ?
O3 C38 C37 116.0(3) . . ?
C33 C38 C37 122.0(3) . . ?
O3A C38A C33A 121.6(3) . . ?
O3A C38A C37A 116.6(3) . . ?
C33A C38A C37A 121.8(3) . . ?
C31 C39 O3 120.9(3) . . ?
C31 C39 C40 128.1(3) . . ?
O3 C39 C40 110.9(3) . . ?
C31A C39A O3A 121.3(3) . . ?
C31A C39A C40A 127.7(3) . . ?
O3A C39A C40A 111.0(2) . . ?
C45 C40 C41 118.6(3) . . ?
C45 C40 C39 121.7(3) . . ?
C41 C40 C39 119.7(3) . . ?
C41A C40A C45A 118.5(3) . . ?
C41A C40A C39A 120.9(3) . . ?
C45A C40A C39A 120.7(3) . . ?
C42 C41 C40 120.1(4) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C42A C41A C40A 120.5(3) . . ?
C42A C41A H41A 119.7 . . ?
C40A C41A H41A 119.7 . . ?
C43 C42 C41 120.4(4) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C43A C42A C41A 120.7(3) . . ?
C43A C42A H42A 119.6 . . ?
C41A C42A H42A 119.6 . . ?
C44 C43 C42 119.6(4) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C42A C43A C44A 120.0(3) . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C43 C44 C45 121.0(4) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C45A C44A C43A 119.8(3) . . ?
C45A C44A H44A 120.1 . . ?
C43A C44A H44A 120.1 . . ?
C44 C45 C40 120.3(3) . . ?
C44 C45 H45 119.9 . . ?
C40 C45 H45 119.9 . . ?
C44A C45A C40A 120.5(3) . . ?
C44A C45A H45A 119.8 . . ?
C40A C45A H45A 119.8 . . ?
N5 C46 C47 171.4(10) . . ?
N6 C48 C49 172.0(15) . . ?
N7 C50 C51 162(2) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.956(2) . ?
Co1 N1 2.111(3) . ?
Co1 O2 2.172(2) . ?
Co1 N2 2.175(2) . ?
Co1 N3 2.244(2) . ?
Co1 N4 2.331(3) . ?
Co2 O1A 1.947(2) . ?
Co2 N1A 2.109(3) . ?
Co2 N2A 2.167(3) . ?
Co2 O2A 2.182(2) . ?
Co2 N4A 2.261(3) . ?
Co2 N3A 2.269(3) . ?
Cl1 O4 1.426(3) . ?
Cl1 O7 1.427(3) . ?
Cl1 O6 1.436(3) . ?
Cl1 O5 1.438(3) . ?
Cl2 O7A 1.419(3) . ?
Cl2 O4A 1.422(3) . ?
Cl2 O6A 1.445(3) . ?
Cl2 O5A 1.453(3) . ?
O1 C31 1.317(4) . ?
O1A C31A 1.321(4) . ?
O2 C32 1.260(4) . ?
O2A C32A 1.262(4) . ?
O3 C38 1.365(4) . ?
O3 C39 1.382(4) . ?
O3A C38A 1.363(3) . ?
O3A C39A 1.381(4) . ?
N1 C1 1.348(4) . ?
N1 C5 1.350(4) . ?
N1A C1A 1.345(4) . ?
N1A C5A 1.350(4) . ?
N2 C7 1.476(4) . ?
N2 C19 1.477(4) . ?
N2 C6 1.480(4) . ?
N2A C7A 1.473(4) . ?
N2A C19A 1.478(4) . ?
N2A C6A 1.482(4) . ?
N3 C8 1.344(4) . ?
N3 C12 1.360(4) . ?
N3A C12A 1.351(4) . ?
N3A C8A 1.352(4) . ?
N4 C20 1.336(4) . ?
N4 C24 1.361(4) . ?
N4A C20A 1.349(4) . ?
N4A C24A 1.354(4) . ?
C1 C2 1.376(5) . ?
C1 H1 0.9500 . ?
C1A C2A 1.382(5) . ?
C1A H1A 0.9500 . ?
C2 C3 1.372(5) . ?
C2 H2 0.9500 . ?
C2A C3A 1.378(6) . ?
C2A H2A 0.9500 . ?
C3 C4 1.380(5) . ?
C3 H3 0.9500 . ?
C3A C4A 1.376(5) . ?
C3A H3A 0.9500 . ?
C4 C5 1.388(4) . ?
C4 H4 0.9500 . ?
C4A C5A 1.381(5) . ?
C4A H4A 0.9500 . ?
C5 C6 1.504(4) . ?
C5A C6A 1.496(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7 C8 1.503(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7A C8A 1.499(5) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8 C9 1.390(4) . ?
C8A C9A 1.383(5) . ?
C9 C10 1.380(5) . ?
C9 H9 0.9500 . ?
C9A C10A 1.373(5) . ?
C9A H9A 0.9500 . ?
C10 C11 1.380(5) . ?
C10 H10 0.9500 . ?
C10A C11A 1.383(5) . ?
C10A H10A 0.9500 . ?
C11 C12 1.392(4) . ?
C11 H11 0.9500 . ?
C11A C12A 1.391(5) . ?
C11A H11A 0.9500 . ?
C12 C13 1.481(4) . ?
C12A C13A 1.486(5) . ?
C13 C14 1.396(4) . ?
C13 C18 1.398(4) . ?
C13A C18A 1.397(5) . ?
C13A C14A 1.397(5) . ?
C14 C15 1.378(5) . ?
C14 H14 0.9500 . ?
C14A C15A 1.385(5) . ?
C14A H14A 0.9500 . ?
C15 C16 1.385(5) . ?
C15 H15 0.9500 . ?
C15A C16A 1.391(5) . ?
C15A H15A 0.9500 . ?
C16 C17 1.381(5) . ?
C16 H16 0.9500 . ?
C16A C17A 1.376(5) . ?
C16A H16A 0.9500 . ?
C17 C18 1.386(5) . ?
C17 H17 0.9500 . ?
C17A C18A 1.400(5) . ?
C17A H17A 0.9500 . ?
C18 H18 0.9500 . ?
C18A H18A 0.9500 . ?
C19 C20 1.513(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19A C20A 1.507(5) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20 C21 1.388(5) . ?
C20A C21A 1.381(5) . ?
C21 C22 1.383(5) . ?
C21 H21 0.9500 . ?
C21A C22A 1.383(5) . ?
C21A H21A 0.9500 . ?
C22 C23 1.378(5) . ?
C22 H22 0.9500 . ?
C22A C23A 1.388(5) . ?
C22A H22A 0.9500 . ?
C23 C24 1.385(5) . ?
C23 H23 0.9500 . ?
C23A C24A 1.383(5) . ?
C23A H23A 0.9500 . ?
C24 C25 1.487(4) . ?
C24A C25A 1.476(5) . ?
C25 C30 1.391(5) . ?
C25 C26 1.391(5) . ?
C25A C30A 1.389(5) . ?
C25A C26A 1.404(5) . ?
C26 C27 1.382(5) . ?
C26 H26 0.9500 . ?
C26A C27A 1.380(5) . ?
C26A H26A 0.9500 . ?
C27 C28 1.378(5) . ?
C27 H27 0.9500 . ?
C27A C28A 1.365(6) . ?
C27A H27A 0.9500 . ?
C28 C29 1.376(6) . ?
C28 H28 0.9500 . ?
C28A C29A 1.392(6) . ?
C28A H28A 0.9500 . ?
C29 C30 1.386(5) . ?
C29 H29 0.9500 . ?
C29A C30A 1.378(5) . ?
C29A H29A 0.9500 . ?
C30 H30 0.9500 . ?
C30A H30A 0.9500 . ?
C31 C39 1.380(4) . ?
C31 C32 1.441(4) . ?
C31A C39A 1.376(4) . ?
C31A C32A 1.452(4) . ?
C32 C33 1.450(4) . ?
C32A C33A 1.439(4) . ?
C33 C38 1.381(5) . ?
C33 C34 1.412(4) . ?
C33A C38A 1.395(4) . ?
C33A C34A 1.414(4) . ?
C34 C35 1.370(5) . ?
C34 H34 0.9500 . ?
C34A C35A 1.381(4) . ?
C34A H34A 0.9500 . ?
C35 C36 1.403(5) . ?
C35 H35 0.9500 . ?
C35A C36A 1.402(4) . ?
C35A H35A 0.9500 . ?
C36 C37 1.373(5) . ?
C36 H36 0.9500 . ?
C36A C37A 1.374(4) . ?
C36A H36A 0.9500 . ?
C37 C38 1.392(5) . ?
C37 H37 0.9500 . ?
C37A C38A 1.396(4) . ?
C37A H37A 0.9500 . ?
C39 C40 1.466(4) . ?
C39A C40A 1.472(4) . ?
C40 C45 1.392(5) . ?
C40 C41 1.404(5) . ?
C40A C41A 1.393(4) . ?
C40A C45A 1.404(4) . ?
C41 C42 1.385(5) . ?
C41 H41 0.9500 . ?
C41A C42A 1.378(5) . ?
C41A H41A 0.9500 . ?
C42 C43 1.383(6) . ?
C42 H42 0.9500 . ?
C42A C43A 1.369(5) . ?
C42A H42A 0.9500 . ?
C43 C44 1.370(6) . ?
C43 H43 0.9500 . ?
C43A C44A 1.389(5) . ?
C43A H43A 0.9500 . ?
C44 C45 1.383(5) . ?
C44 H44 0.9500 . ?
C44A C45A 1.383(5) . ?
C44A H44A 0.9500 . ?
C45 H45 0.9500 . ?
C45A H45A 0.9500 . ?
N5 C46 1.168(9) . ?
C46 C47 1.450(11) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
N6 C48 1.196(12) . ?
C48 C49 1.459(17) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
N7 C50 1.063(18) . ?
C50 C51 1.319(14) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Co1 O1 C31 168.4(2) . . . . ?
O2 Co1 O1 C31 -6.92(19) . . . . ?
N2 Co1 O1 C31 120.5(3) . . . . ?
N3 Co1 O1 C31 -83.0(2) . . . . ?
N4 Co1 O1 C31 67.1(2) . . . . ?
N1A Co2 O1A C31A -178.3(2) . . . . ?
N2A Co2 O1A C31A -139.9(5) . . . . ?
O2A Co2 O1A C31A 1.74(19) . . . . ?
N4A Co2 O1A C31A 76.7(2) . . . . ?
N3A Co2 O1A C31A -74.3(2) . . . . ?
O1 Co1 O2 C32 7.30(19) . . . . ?
N1 Co1 O2 C32 -20.0(6) . . . . ?
N2 Co1 O2 C32 -157.11(18) . . . . ?
N3 Co1 O2 C32 129.2(2) . . . . ?
N4 Co1 O2 C32 -93.68(19) . . . . ?
O1A Co2 O2A C32A -0.17(19) . . . . ?
N1A Co2 O2A C32A -0.1(12) . . . . ?
N2A Co2 O2A C32A 173.00(19) . . . . ?
N4A Co2 O2A C32A -113.1(2) . . . . ?
N3A Co2 O2A C32A 104.2(2) . . . . ?
O1 Co1 N1 C1 25.4(3) . . . . ?
O2 Co1 N1 C1 52.2(7) . . . . ?
N2 Co1 N1 C1 -168.5(3) . . . . ?
N3 Co1 N1 C1 -95.9(3) . . . . ?
N4 Co1 N1 C1 123.8(3) . . . . ?
O1 Co1 N1 C5 -147.3(2) . . . . ?
O2 Co1 N1 C5 -120.5(5) . . . . ?
N2 Co1 N1 C5 18.7(2) . . . . ?
N3 Co1 N1 C5 91.4(2) . . . . ?
N4 Co1 N1 C5 -49.0(2) . . . . ?
O1A Co2 N1A C1A -21.9(3) . . . . ?
N2A Co2 N1A C1A 164.8(3) . . . . ?
O2A Co2 N1A C1A -21.9(12) . . . . ?
N4A Co2 N1A C1A 90.1(3) . . . . ?
N3A Co2 N1A C1A -125.1(3) . . . . ?
O1A Co2 N1A C5A 158.9(2) . . . . ?
N2A Co2 N1A C5A -14.4(2) . . . . ?
O2A Co2 N1A C5A 158.9(10) . . . . ?
N4A Co2 N1A C5A -89.1(2) . . . . ?
N3A Co2 N1A C5A 55.7(2) . . . . ?
O1 Co1 N2 C7 136.7(3) . . . . ?
N1 Co1 N2 C7 87.1(2) . . . . ?
O2 Co1 N2 C7 -100.02(19) . . . . ?
N3 Co1 N2 C7 -22.43(19) . . . . ?
N4 Co1 N2 C7 -166.2(2) . . . . ?
O1 Co1 N2 C19 -102.5(3) . . . . ?
N1 Co1 N2 C19 -152.2(2) . . . . ?
O2 Co1 N2 C19 20.8(2) . . . . ?
N3 Co1 N2 C19 98.35(19) . . . . ?
N4 Co1 N2 C19 -45.41(18) . . . . ?
O1 Co1 N2 C6 18.3(4) . . . . ?
N1 Co1 N2 C6 -31.36(19) . . . . ?
O2 Co1 N2 C6 141.56(18) . . . . ?
N3 Co1 N2 C6 -140.9(2) . . . . ?
N4 Co1 N2 C6 75.39(19) . . . . ?
O1A Co2 N2A C7A 110.0(5) . . . . ?
N1A Co2 N2A C7A 149.3(2) . . . . ?
O2A Co2 N2A C7A -30.0(2) . . . . ?
N4A Co2 N2A C7A -104.9(2) . . . . ?
N3A Co2 N2A C7A 41.93(19) . . . . ?
O1A Co2 N2A C19A -129.2(5) . . . . ?
N1A Co2 N2A C19A -89.9(2) . . . . ?
O2A Co2 N2A C19A 90.7(2) . . . . ?
N4A Co2 N2A C19A 15.9(2) . . . . ?
N3A Co2 N2A C19A 162.7(2) . . . . ?
O1A Co2 N2A C6A -9.8(6) . . . . ?
N1A Co2 N2A C6A 29.5(2) . . . . ?
O2A Co2 N2A C6A -149.85(19) . . . . ?
N4A Co2 N2A C6A 135.3(2) . . . . ?
N3A Co2 N2A C6A -77.9(2) . . . . ?
O1 Co1 N3 C8 -167.17(19) . . . . ?
N1 Co1 N3 C8 -66.7(2) . . . . ?
O2 Co1 N3 C8 118.7(2) . . . . ?
N2 Co1 N3 C8 5.4(2) . . . . ?
N4 Co1 N3 C8 55.0(2) . . . . ?
O1 Co1 N3 C12 26.4(3) . . . . ?
N1 Co1 N3 C12 126.9(2) . . . . ?
O2 Co1 N3 C12 -47.7(2) . . . . ?
N2 Co1 N3 C12 -161.0(3) . . . . ?
N4 Co1 N3 C12 -111.4(2) . . . . ?
O1A Co2 N3A C12A -1.9(3) . . . . ?
N1A Co2 N3A C12A 95.5(3) . . . . ?
N2A Co2 N3A C12A 168.1(3) . . . . ?
O2A Co2 N3A C12A -79.3(3) . . . . ?
N4A Co2 N3A C12A -140.1(2) . . . . ?
O1A Co2 N3A C8A 156.00(19) . . . . ?
N1A Co2 N3A C8A -106.6(2) . . . . ?
N2A Co2 N3A C8A -34.0(2) . . . . ?
O2A Co2 N3A C8A 78.6(2) . . . . ?
N4A Co2 N3A C8A 17.8(3) . . . . ?
O1 Co1 N4 C20 -149.76(19) . . . . ?
N1 Co1 N4 C20 117.5(2) . . . . ?
O2 Co1 N4 C20 -72.43(19) . . . . ?
N2 Co1 N4 C20 45.79(19) . . . . ?
N3 Co1 N4 C20 -5.8(2) . . . . ?
O1 Co1 N4 C24 -8.3(2) . . . . ?
N1 Co1 N4 C24 -101.0(2) . . . . ?
O2 Co1 N4 C24 69.1(2) . . . . ?
N2 Co1 N4 C24 -172.7(3) . . . . ?
N3 Co1 N4 C24 135.7(2) . . . . ?
O1A Co2 N4A C20A -178.7(2) . . . . ?
N1A Co2 N4A C20A 81.7(2) . . . . ?
N2A Co2 N4A C20A 7.7(2) . . . . ?
O2A Co2 N4A C20A -103.2(2) . . . . ?
N3A Co2 N4A C20A -42.8(3) . . . . ?
O1A Co2 N4A C24A -26.2(3) . . . . ?
N1A Co2 N4A C24A -125.8(3) . . . . ?
N2A Co2 N4A C24A 160.2(3) . . . . ?
O2A Co2 N4A C24A 49.2(3) . . . . ?
N3A Co2 N4A C24A 109.7(3) . . . . ?
C5 N1 C1 C2 0.2(5) . . . . ?
Co1 N1 C1 C2 -172.4(3) . . . . ?
C5A N1A C1A C2A -0.1(5) . . . . ?
Co2 N1A C1A C2A -179.3(3) . . . . ?
N1 C1 C2 C3 -1.9(6) . . . . ?
N1A C1A C2A C3A 0.9(5) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C1A C2A C3A C4A -0.7(5) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C2A C3A C4A C5A -0.3(5) . . . . ?
C1 N1 C5 C4 2.4(5) . . . . ?
Co1 N1 C5 C4 175.6(2) . . . . ?
C1 N1 C5 C6 -174.8(3) . . . . ?
Co1 N1 C5 C6 -1.5(3) . . . . ?
C3 C4 C5 N1 -3.1(5) . . . . ?
C3 C4 C5 C6 173.8(3) . . . . ?
C1A N1A C5A C4A -1.0(5) . . . . ?
Co2 N1A C5A C4A 178.3(2) . . . . ?
C1A N1A C5A C6A 176.2(3) . . . . ?
Co2 N1A C5A C6A -4.5(4) . . . . ?
C3A C4A C5A N1A 1.2(5) . . . . ?
C3A C4A C5A C6A -175.8(3) . . . . ?
C7 N2 C6 C5 -79.4(3) . . . . ?
C19 N2 C6 C5 155.9(2) . . . . ?
Co1 N2 C6 C5 39.6(3) . . . . ?
N1 C5 C6 N2 -26.4(4) . . . . ?
C4 C5 C6 N2 156.6(3) . . . . ?
C7A N2A C6A C5A -155.6(3) . . . . ?
C19A N2A C6A C5A 79.7(3) . . . . ?
Co2 N2A C6A C5A -40.1(3) . . . . ?
N1A C5A C6A N2A 30.6(4) . . . . ?
C4A C5A C6A N2A -152.2(3) . . . . ?
C19 N2 C7 C8 -80.9(3) . . . . ?
C6 N2 C7 C8 153.8(2) . . . . ?
Co1 N2 C7 C8 36.2(3) . . . . ?
C19A N2A C7A C8A -165.9(3) . . . . ?
C6A N2A C7A C8A 70.7(3) . . . . ?
Co2 N2A C7A C8A -46.1(3) . . . . ?
C12 N3 C8 C9 -0.7(4) . . . . ?
Co1 N3 C8 C9 -168.6(2) . . . . ?
C12 N3 C8 C7 -178.8(3) . . . . ?
Co1 N3 C8 C7 13.3(3) . . . . ?
N2 C7 C8 N3 -33.6(4) . . . . ?
N2 C7 C8 C9 148.2(3) . . . . ?
C12A N3A C8A C9A 1.1(4) . . . . ?
Co2 N3A C8A C9A -159.6(3) . . . . ?
C12A N3A C8A C7A 179.3(3) . . . . ?
Co2 N3A C8A C7A 18.5(3) . . . . ?
N2A C7A C8A N3A 18.0(4) . . . . ?
N2A C7A C8A C9A -163.8(3) . . . . ?
N3 C8 C9 C10 1.2(5) . . . . ?
C7 C8 C9 C10 179.2(3) . . . . ?
N3A C8A C9A C10A 1.2(5) . . . . ?
C7A C8A C9A C10A -176.9(3) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C8A C9A C10A C11A -2.1(5) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C9A C10A C11A C12A 0.8(5) . . . . ?
C8 N3 C12 C11 -0.5(4) . . . . ?
Co1 N3 C12 C11 165.5(2) . . . . ?
C8 N3 C12 C13 178.7(3) . . . . ?
Co1 N3 C12 C13 -15.4(4) . . . . ?
C10 C11 C12 N3 1.1(5) . . . . ?
C10 C11 C12 C13 -178.1(3) . . . . ?
C8A N3A C12A C11A -2.4(4) . . . . ?
Co2 N3A C12A C11A 153.7(2) . . . . ?
C8A N3A C12A C13A 174.5(3) . . . . ?
Co2 N3A C12A C13A -29.3(4) . . . . ?
C10A C11A C12A N3A 1.5(5) . . . . ?
C10A C11A C12A C13A -175.4(3) . . . . ?
N3 C12 C13 C14 135.5(3) . . . . ?
C11 C12 C13 C14 -45.4(4) . . . . ?
N3 C12 C13 C18 -46.7(4) . . . . ?
C11 C12 C13 C18 132.5(3) . . . . ?
N3A C12A C13A C18A -39.3(4) . . . . ?
C11A C12A C13A C18A 137.7(3) . . . . ?
N3A C12A C13A C14A 142.6(3) . . . . ?
C11A C12A C13A C14A -40.4(4) . . . . ?
C18 C13 C14 C15 1.2(5) . . . . ?
C12 C13 C14 C15 179.1(3) . . . . ?
C18A C13A C14A C15A -0.3(5) . . . . ?
C12A C13A C14A C15A 177.8(3) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C13A C14A C15A C16A 0.5(5) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C14A C15A C16A C17A -0.2(5) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C15A C16A C17A C18A -0.2(5) . . . . ?
C16 C17 C18 C13 1.4(5) . . . . ?
C14 C13 C18 C17 -1.9(5) . . . . ?
C12 C13 C18 C17 -179.7(3) . . . . ?
C14A C13A C18A C17A -0.1(5) . . . . ?
C12A C13A C18A C17A -178.3(3) . . . . ?
C16A C17A C18A C13A 0.4(5) . . . . ?
C7 N2 C19 C20 160.9(2) . . . . ?
C6 N2 C19 C20 -76.0(3) . . . . ?
Co1 N2 C19 C20 41.4(3) . . . . ?
C7A N2A C19A C20A 81.2(3) . . . . ?
C6A N2A C19A C20A -154.0(3) . . . . ?
Co2 N2A C19A C20A -35.7(3) . . . . ?
C24 N4 C20 C21 -3.6(4) . . . . ?
Co1 N4 C20 C21 140.8(3) . . . . ?
C24 N4 C20 C19 178.5(3) . . . . ?
Co1 N4 C20 C19 -37.0(3) . . . . ?
N2 C19 C20 N4 -0.5(4) . . . . ?
N2 C19 C20 C21 -178.5(3) . . . . ?
C24A N4A C20A C21A -3.1(5) . . . . ?
Co2 N4A C20A C21A 151.9(3) . . . . ?
C24A N4A C20A C19A 174.5(3) . . . . ?
Co2 N4A C20A C19A -30.5(3) . . . . ?
N2A C19A C20A N4A 45.7(4) . . . . ?
N2A C19A C20A C21A -136.6(3) . . . . ?
N4 C20 C21 C22 -1.2(5) . . . . ?
C19 C20 C21 C22 176.5(3) . . . . ?
N4A C20A C21A C22A 1.8(6) . . . . ?
C19A C20A C21A C22A -175.7(4) . . . . ?
C20 C21 C22 C23 4.4(5) . . . . ?
C20A C21A C22A C23A 0.6(6) . . . . ?
C21 C22 C23 C24 -2.8(5) . . . . ?
C21A C22A C23A C24A -1.5(6) . . . . ?
C20 N4 C24 C23 5.3(4) . . . . ?
Co1 N4 C24 C23 -131.2(3) . . . . ?
C20 N4 C24 C25 -172.5(3) . . . . ?
Co1 N4 C24 C25 51.0(3) . . . . ?
C22 C23 C24 N4 -2.1(5) . . . . ?
C22 C23 C24 C25 175.6(3) . . . . ?
C20A N4A C24A C23A 2.2(5) . . . . ?
Co2 N4A C24A C23A -148.4(3) . . . . ?
C20A N4A C24A C25A -174.1(3) . . . . ?
Co2 N4A C24A C25A 35.2(4) . . . . ?
C22A C23A C24A N4A 0.1(6) . . . . ?
C22A C23A C24A C25A 176.3(3) . . . . ?
N4 C24 C25 C30 -152.7(3) . . . . ?
C23 C24 C25 C30 29.5(5) . . . . ?
N4 C24 C25 C26 28.9(4) . . . . ?
C23 C24 C25 C26 -148.9(3) . . . . ?
N4A C24A C25A C30A 46.2(5) . . . . ?
C23A C24A C25A C30A -130.2(4) . . . . ?
N4A C24A C25A C26A -137.8(3) . . . . ?
C23A C24A C25A C26A 45.8(5) . . . . ?
C30 C25 C26 C27 0.5(5) . . . . ?
C24 C25 C26 C27 179.0(3) . . . . ?
C30A C25A C26A C27A -1.4(5) . . . . ?
C24A C25A C26A C27A -177.5(3) . . . . ?
C25 C26 C27 C28 -0.3(5) . . . . ?
C25A C26A C27A C28A 1.9(6) . . . . ?
C26 C27 C28 C29 -0.5(5) . . . . ?
C26A C27A C28A C29A -1.0(6) . . . . ?
C27 C28 C29 C30 1.2(5) . . . . ?
C27A C28A C29A C30A -0.3(6) . . . . ?
C28 C29 C30 C25 -0.9(5) . . . . ?
C26 C25 C30 C29 0.1(5) . . . . ?
C24 C25 C30 C29 -178.4(3) . . . . ?
C28A C29A C30A C25A 0.8(6) . . . . ?
C26A C25A C30A C29A 0.1(5) . . . . ?
C24A C25A C30A C29A 176.2(3) . . . . ?
Co1 O1 C31 C39 -174.1(2) . . . . ?
Co1 O1 C31 C32 5.8(3) . . . . ?
Co2 O1A C31A C39A 176.0(2) . . . . ?
Co2 O1A C31A C32A -3.0(3) . . . . ?
Co1 O2 C32 C31 -6.6(3) . . . . ?
Co1 O2 C32 C33 171.2(2) . . . . ?
O1 C31 C32 O2 1.2(4) . . . . ?
C39 C31 C32 O2 -179.0(3) . . . . ?
O1 C31 C32 C33 -176.7(3) . . . . ?
C39 C31 C32 C33 3.1(4) . . . . ?
Co2 O2A C32A C33A 177.7(2) . . . . ?
Co2 O2A C32A C31A -1.4(3) . . . . ?
O1A C31A C32A O2A 3.0(4) . . . . ?
C39A C31A C32A O2A -176.0(3) . . . . ?
O1A C31A C32A C33A -176.1(3) . . . . ?
C39A C31A C32A C33A 4.9(4) . . . . ?
O2 C32 C33 C38 179.3(3) . . . . ?
C31 C32 C33 C38 -2.8(4) . . . . ?
O2 C32 C33 C34 -1.6(5) . . . . ?
C31 C32 C33 C34 176.2(3) . . . . ?
O2A C32A C33A C38A 179.8(3) . . . . ?
C31A C32A C33A C38A -1.2(4) . . . . ?
O2A C32A C33A C34A -4.4(5) . . . . ?
C31A C32A C33A C34A 174.7(3) . . . . ?
C38 C33 C34 C35 0.0(5) . . . . ?
C32 C33 C34 C35 -179.1(3) . . . . ?
C38A C33A C34A C35A 0.7(5) . . . . ?
C32A C33A C34A C35A -175.2(3) . . . . ?
C33 C34 C35 C36 -0.8(6) . . . . ?
C33A C34A C35A C36A 0.5(5) . . . . ?
C34 C35 C36 C37 0.8(6) . . . . ?
C34A C35A C36A C37A -0.8(5) . . . . ?
C35 C36 C37 C38 0.1(6) . . . . ?
C35A C36A C37A C38A -0.1(5) . . . . ?
C39 O3 C38 C33 1.5(5) . . . . ?
C39 O3 C38 C37 -178.1(3) . . . . ?
C34 C33 C38 O3 -178.5(3) . . . . ?
C32 C33 C38 O3 0.6(5) . . . . ?
C34 C33 C38 C37 1.0(5) . . . . ?
C32 C33 C38 C37 -179.9(3) . . . . ?
C36 C37 C38 O3 178.5(4) . . . . ?
C36 C37 C38 C33 -1.0(6) . . . . ?
C39A O3A C38A C33A 5.9(4) . . . . ?
C39A O3A C38A C37A -172.8(3) . . . . ?
C34A C33A C38A O3A 179.8(3) . . . . ?
C32A C33A C38A O3A -4.2(4) . . . . ?
C34A C33A C38A C37A -1.6(4) . . . . ?
C32A C33A C38A C37A 174.4(3) . . . . ?
C36A C37A C38A O3A -180.0(3) . . . . ?
C36A C37A C38A C33A 1.3(5) . . . . ?
O1 C31 C39 O3 178.6(3) . . . . ?
C32 C31 C39 O3 -1.2(4) . . . . ?
O1 C31 C39 C40 0.4(5) . . . . ?
C32 C31 C39 C40 -179.4(3) . . . . ?
C38 O3 C39 C31 -1.2(4) . . . . ?
C38 O3 C39 C40 177.4(3) . . . . ?
O1A C31A C39A O3A 177.6(3) . . . . ?
C32A C31A C39A O3A -3.4(4) . . . . ?
O1A C31A C39A C40A -4.1(5) . . . . ?
C32A C31A C39A C40A 174.8(3) . . . . ?
C38A O3A C39A C31A -1.9(4) . . . . ?
C38A O3A C39A C40A 179.5(2) . . . . ?
C31 C39 C40 C45 -18.5(5) . . . . ?
O3 C39 C40 C45 163.1(3) . . . . ?
C31 C39 C40 C41 162.4(3) . . . . ?
O3 C39 C40 C41 -16.0(4) . . . . ?
C31A C39A C40A C41A -154.3(3) . . . . ?
O3A C39A C40A C41A 24.1(4) . . . . ?
C31A C39A C40A C45A 25.8(5) . . . . ?
O3A C39A C40A C45A -155.8(3) . . . . ?
C45 C40 C41 C42 -0.8(5) . . . . ?
C39 C40 C41 C42 178.3(3) . . . . ?
C45A C40A C41A C42A -1.0(5) . . . . ?
C39A C40A C41A C42A 179.1(3) . . . . ?
C40 C41 C42 C43 -0.1(6) . . . . ?
C40A C41A C42A C43A 1.6(6) . . . . ?
C41 C42 C43 C44 0.8(7) . . . . ?
C41A C42A C43A C44A -0.9(6) . . . . ?
C42 C43 C44 C45 -0.5(7) . . . . ?
C42A C43A C44A C45A -0.4(6) . . . . ?
C43 C44 C45 C40 -0.4(6) . . . . ?
C41 C40 C45 C44 1.1(5) . . . . ?
C39 C40 C45 C44 -178.0(3) . . . . ?
C43A C44A C45A C40A 1.0(5) . . . . ?
C41A C40A C45A C44A -0.3(5) . . . . ?
C39A C40A C45A C44A 179.6(3) . . . . ?
