#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:55:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179218 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/44/4314404.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_4314404
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         '2(C45 H35 N4 O3 Zn), 2(CL O4), 2(C H2 Cl2)'
_chemical_formula_sum            'C92 H74 Cl6 N8 O14 Zn2'
_chemical_formula_weight         1859.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.0861(8)
_cell_angle_beta                 90.5675(9)
_cell_angle_gamma                98.3257(9)
_cell_formula_units_Z            2
_cell_length_a                   11.6633(2)
_cell_length_b                   18.3461(3)
_cell_length_c                   20.3958(3)
_cell_measurement_reflns_used    19271
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      1.018
_cell_volume                     4201.95(12)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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    0.0769
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30941
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.8852
_exptl_absorpt_correction_T_min  0.8002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.075
_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     1127
_refine_ls_number_reflns         16397
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0458
_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)+(0.0495P)²+0.6733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                10196
_reflns_number_total             16397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901405h_si_001_7.cif
_cod_data_source_block           usu193
_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               4314404
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Zn1 Zn 0.33115(3) 0.205819(19) 0.251326(15) 0.01619(10) Uani 1 1 d . . .
Zn2 Zn 0.17290(3) 0.78904(2) 0.255006(16) 0.01684(10) Uani 1 1 d . . .
Cl1 Cl 0.74187(6) 0.90896(5) 0.07575(4) 0.02505(18) Uani 1 1 d . . .
Cl2 Cl 0.75759(7) 0.09067(5) 0.41689(4) 0.02727(19) Uani 1 1 d . . .
O1 O 0.37313(16) 0.25874(11) 0.34455(9) 0.0194(5) Uani 1 1 d . . .
O1A O 0.12711(17) 0.73667(11) 0.16202(9) 0.0209(5) Uani 1 1 d . . .
O2 O 0.24876(17) 0.30189(12) 0.25378(9) 0.0223(5) Uani 1 1 d . . .
O2A O 0.25437(17) 0.69191(12) 0.25048(9) 0.0222(5) Uani 1 1 d . . .
O3 O 0.30373(18) 0.43677(12) 0.44222(10) 0.0253(5) Uani 1 1 d . . .
O3A O 0.20673(18) 0.56538(12) 0.05819(10) 0.0253(5) Uani 1 1 d . . .
O4 O 0.62271(19) 0.89993(16) 0.05255(11) 0.0428(7) Uani 1 1 d . . .
O5 O 0.7479(2) 0.92114(16) 0.14729(11) 0.0451(7) Uani 1 1 d . . .
O6 O 0.8061(2) 0.97185(17) 0.05641(13) 0.0588(8) Uani 1 1 d . . .
O7 O 0.7889(2) 0.84216(17) 0.04635(14) 0.0666(9) Uani 1 1 d . . .
O8 O 0.87010(19) 0.08757(15) 0.44437(11) 0.0391(6) Uani 1 1 d . . .
O9 O 0.7411(3) 0.16726(16) 0.42337(14) 0.0638(9) Uani 1 1 d . . .
O10 O 0.6721(2) 0.0532(2) 0.45213(15) 0.0766(11) Uani 1 1 d . . .
O11 O 0.7481(2) 0.05301(16) 0.34719(11) 0.0544(8) Uani 1 1 d . . .
N1 N 0.4745(2) 0.15178(14) 0.22333(11) 0.0185(6) Uani 1 1 d . . .
N1A N 0.0331(2) 0.84510(14) 0.28435(11) 0.0168(5) Uani 1 1 d . . .
N2 N 0.2989(2) 0.17727(14) 0.14420(11) 0.0179(6) Uani 1 1 d . . .
N2A N 0.2179(2) 0.82569(14) 0.36089(11) 0.0167(5) Uani 1 1 d . . .
N3 N 0.18279(19) 0.12319(13) 0.24308(11) 0.0160(5) Uani 1 1 d . . .
N3A N 0.0075(2) 0.70825(14) 0.33980(12) 0.0194(6) Uani 1 1 d . . .
N4 N 0.5101(2) 0.30424(14) 0.17858(12) 0.0202(6) Uani 1 1 d . . .
N4A N 0.31987(19) 0.87282(13) 0.25422(11) 0.0159(5) Uani 1 1 d . . .
C1 C 0.5722(3) 0.15865(18) 0.26099(15) 0.0245(7) Uani 1 1 d . . .
H1 H 0.5728 0.1811 0.3078 0.029 Uiso 1 1 calc R . .
C1A C -0.0685(3) 0.83511(18) 0.24933(15) 0.0235(7) Uani 1 1 d . . .
H1A H -0.0734 0.8096 0.2031 0.028 Uiso 1 1 calc R . .
C2 C 0.6716(3) 0.1342(2) 0.23395(17) 0.0314(8) Uani 1 1 d . . .
H2 H 0.7400 0.1400 0.2615 0.038 Uiso 1 1 calc R . .
C2A C -0.1658(3) 0.86075(19) 0.27846(16) 0.0275(8) Uani 1 1 d . . .
H2A H -0.2368 0.8528 0.2529 0.033 Uiso 1 1 calc R . .
C3 C 0.6696(3) 0.1011(2) 0.16594(18) 0.0344(9) Uani 1 1 d . . .
H3 H 0.7373 0.0846 0.1459 0.041 Uiso 1 1 calc R . .
C3A C -0.1579(3) 0.89804(19) 0.34525(16) 0.0279(8) Uani 1 1 d . . .
H3A H -0.2241 0.9156 0.3665 0.033 Uiso 1 1 calc R . .
C4 C 0.5682(3) 0.09203(18) 0.12718(16) 0.0281(8) Uani 1 1 d . . .
H4 H 0.5650 0.0681 0.0806 0.034 Uiso 1 1 calc R . .
C4A C -0.0525(3) 0.90998(17) 0.38153(15) 0.0231(7) Uani 1 1 d . . .
H4A H -0.0453 0.9365 0.4275 0.028 Uiso 1 1 calc R . .
C5 C 0.4716(3) 0.11831(16) 0.15722(14) 0.0180(7) Uani 1 1 d . . .
C5A C 0.0415(2) 0.88246(16) 0.34933(14) 0.0166(6) Uani 1 1 d . . .
C6 C 0.3574(3) 0.11001(17) 0.11924(14) 0.0216(7) Uani 1 1 d . . .
H6A H 0.3706 0.1044 0.0706 0.026 Uiso 1 1 calc R . .
H6B H 0.3069 0.0639 0.1250 0.026 Uiso 1 1 calc R . .
C6A C 0.1595(2) 0.89361(17) 0.38432(13) 0.0183(7) Uani 1 1 d . . .
H6A1 H 0.2079 0.9387 0.3747 0.022 Uiso 1 1 calc R . .
H6A2 H 0.1511 0.9026 0.4336 0.022 Uiso 1 1 calc R . .
C7 C 0.1718(2) 0.15765(18) 0.13420(15) 0.0235(7) Uani 1 1 d . . .
H7A H 0.1527 0.1244 0.0888 0.028 Uiso 1 1 calc R . .
H7B H 0.1377 0.2045 0.1363 0.028 Uiso 1 1 calc R . .
C7A C 0.1859(3) 0.76870(17) 0.40225(14) 0.0209(7) Uani 1 1 d . . .
H7A1 H 0.2139 0.7913 0.4495 0.025 Uiso 1 1 calc R . .
H7A2 H 0.2260 0.7245 0.3854 0.025 Uiso 1 1 calc R . .
C8 C 0.1178(3) 0.11769(17) 0.18690(14) 0.0199(7) Uani 1 1 d . . .
C8A C 0.0573(3) 0.74184(17) 0.40087(14) 0.0202(7) Uani 1 1 d . . .
C9 C 0.0045(3) 0.08064(18) 0.17751(15) 0.0239(7) Uani 1 1 d . . .
H9 H -0.0383 0.0754 0.1364 0.029 Uiso 1 1 calc R . .
C9A C -0.0024(3) 0.74959(18) 0.45997(16) 0.0286(8) Uani 1 1 d . . .
H9A H 0.0356 0.7741 0.5023 0.034 Uiso 1 1 calc R . .
C10 C -0.0448(3) 0.05155(18) 0.22904(16) 0.0264(8) Uani 1 1 d . . .
H10 H -0.1235 0.0280 0.2248 0.032 Uiso 1 1 calc R . .
C10A C -0.1189(3) 0.7203(2) 0.45504(17) 0.0368(9) Uani 1 1 d . . .
H10A H -0.1622 0.7236 0.4945 0.044 Uiso 1 1 calc R . .
C11 C 0.0212(3) 0.05696(17) 0.28694(16) 0.0231(7) Uani 1 1 d . . .
H11 H -0.0119 0.0371 0.3228 0.028 Uiso 1 1 calc R . .
C11A C -0.1720(3) 0.68661(19) 0.39336(16) 0.0312(8) Uani 1 1 d . . .
H11A H -0.2525 0.6673 0.3898 0.037 Uiso 1 1 calc R . .
C12 C 0.1363(2) 0.09148(17) 0.29267(14) 0.0178(7) Uani 1 1 d . . .
C12A C -0.1065(3) 0.68071(17) 0.33513(15) 0.0209(7) Uani 1 1 d . . .
C13 C 0.2126(2) 0.09237(17) 0.35142(14) 0.0182(7) Uani 1 1 d . . .
C13A C -0.1565(3) 0.64305(17) 0.26689(15) 0.0224(7) Uani 1 1 d . . .
C14 C 0.1710(3) 0.10528(19) 0.41616(15) 0.0293(8) Uani 1 1 d . . .
H14 H 0.0938 0.1152 0.4232 0.035 Uiso 1 1 calc R . .
C14A C -0.2744(3) 0.6233(2) 0.25313(17) 0.0383(9) Uani 1 1 d . . .
H14A H -0.3263 0.6356 0.2882 0.046 Uiso 1 1 calc R . .
C15 C 0.2420(3) 0.1036(2) 0.47007(16) 0.0369(9) Uani 1 1 d . . .
H15 H 0.2133 0.1128 0.5142 0.044 Uiso 1 1 calc R . .
C15A C -0.3183(3) 0.5860(2) 0.18922(18) 0.0475(11) Uani 1 1 d . . .
H15A H -0.3998 0.5728 0.1808 0.057 Uiso 1 1 calc R . .
C16 C 0.3549(3) 0.0886(2) 0.46083(16) 0.0325(8) Uani 1 1 d . . .
H16 H 0.4029 0.0871 0.4982 0.039 Uiso 1 1 calc R . .
C16A C -0.2442(3) 0.5678(2) 0.13730(17) 0.0376(9) Uani 1 1 d . . .
H16A H -0.2740 0.5415 0.0935 0.045 Uiso 1 1 calc R . .
C17 C 0.3965(3) 0.07621(18) 0.39718(16) 0.0263(7) Uani 1 1 d . . .
H17 H 0.4740 0.0668 0.3906 0.032 Uiso 1 1 calc R . .
C17A C -0.1271(3) 0.5886(2) 0.15058(17) 0.0336(8) Uani 1 1 d . . .
H17A H -0.0754 0.5778 0.1152 0.040 Uiso 1 1 calc R . .
C18 C 0.3258(3) 0.07735(17) 0.34240(14) 0.0194(7) Uani 1 1 d . . .
H18 H 0.3549 0.0678 0.2984 0.023 Uiso 1 1 calc R . .
C18A C -0.0835(3) 0.62475(18) 0.21443(15) 0.0275(8) Uani 1 1 d . . .
H18A H -0.0019 0.6374 0.2227 0.033 Uiso 1 1 calc R . .
C19 C 0.3388(3) 0.23921(18) 0.10946(15) 0.0234(7) Uani 1 1 d . . .
H19A H 0.2982 0.2828 0.1278 0.028 Uiso 1 1 calc R . .
H19B H 0.3162 0.2213 0.0609 0.028 Uiso 1 1 calc R . .
C19A C 0.3453(2) 0.84665(18) 0.36544(14) 0.0201(7) Uani 1 1 d . . .
H19C H 0.3814 0.8008 0.3645 0.024 Uiso 1 1 calc R . .
H19D H 0.3685 0.8828 0.4090 0.024 Uiso 1 1 calc R . .
C20 C 0.4677(3) 0.26570(17) 0.11684(15) 0.0216(7) Uani 1 1 d . . .
C20A C 0.3906(2) 0.88193(17) 0.30884(14) 0.0173(6) Uani 1 1 d . . .
C21 C 0.5360(3) 0.25411(19) 0.06122(16) 0.0296(8) Uani 1 1 d . . .
H21 H 0.5034 0.2263 0.0184 0.035 Uiso 1 1 calc R . .
C21A C 0.5040(3) 0.91897(18) 0.31294(15) 0.0240(7) Uani 1 1 d . . .
H21A H 0.5511 0.9265 0.3529 0.029 Uiso 1 1 calc R . .
C22 C 0.6523(3) 0.2838(2) 0.06940(18) 0.0390(9) Uani 1 1 d . . .
H22 H 0.7010 0.2768 0.0321 0.047 Uiso 1 1 calc R . .
C22A C 0.5469(3) 0.94459(18) 0.25837(15) 0.0256(7) Uani 1 1 d . . .
H22A H 0.6251 0.9685 0.2595 0.031 Uiso 1 1 calc R . .
C23 C 0.6969(3) 0.3235(2) 0.13172(17) 0.0346(9) Uani 1 1 d . . .
H23 H 0.7768 0.3440 0.1381 0.042 Uiso 1 1 calc R . .
C23A C 0.4751(3) 0.93509(18) 0.20210(16) 0.0241(7) Uani 1 1 d . . .
H23A H 0.5040 0.9517 0.1637 0.029 Uiso 1 1 calc R . .
C24 C 0.6235(3) 0.33362(18) 0.18612(15) 0.0244(7) Uani 1 1 d . . .
C24A C 0.3609(3) 0.90143(17) 0.20142(14) 0.0192(7) Uani 1 1 d . . .
C25 C 0.6683(3) 0.37710(18) 0.25406(15) 0.0237(7) Uani 1 1 d . . .
C25A C 0.2783(3) 0.89872(17) 0.14491(14) 0.0202(7) Uani 1 1 d . . .
C26 C 0.7633(3) 0.4345(2) 0.26300(17) 0.0338(8) Uani 1 1 d . . .
H26 H 0.8008 0.4461 0.2247 0.041 Uiso 1 1 calc R . .
C26A C 0.3142(3) 0.8854(2) 0.07864(15) 0.0328(9) Uani 1 1 d . . .
H26A H 0.3905 0.8748 0.0694 0.039 Uiso 1 1 calc R . .
C27 C 0.8040(3) 0.4748(2) 0.32662(18) 0.0363(9) Uani 1 1 d . . .
H27 H 0.8685 0.5140 0.3316 0.044 Uiso 1 1 calc R . .
C27A C 0.2394(3) 0.8877(2) 0.02681(17) 0.0440(10) Uani 1 1 d . . .
H27A H 0.2651 0.8797 -0.0180 0.053 Uiso 1 1 calc R . .
C28 C 0.7518(3) 0.4586(2) 0.38281(17) 0.0348(8) Uani 1 1 d . . .
H28 H 0.7802 0.4861 0.4266 0.042 Uiso 1 1 calc R . .
C28A C 0.1269(3) 0.9016(2) 0.03920(17) 0.0387(9) Uani 1 1 d . . .
H28A H 0.0754 0.9022 0.0030 0.046 Uiso 1 1 calc R . .
C29 C 0.6578(3) 0.4021(2) 0.37499(18) 0.0420(10) Uani 1 1 d . . .
H29 H 0.6212 0.3907 0.4136 0.050 Uiso 1 1 calc R . .
C29A C 0.0904(3) 0.91446(18) 0.10443(16) 0.0285(8) Uani 1 1 d . . .
H29A H 0.0136 0.9243 0.1134 0.034 Uiso 1 1 calc R . .
C30 C 0.6161(3) 0.36173(19) 0.31140(16) 0.0309(8) Uani 1 1 d . . .
H30 H 0.5510 0.3230 0.3069 0.037 Uiso 1 1 calc R . .
C30A C 0.1659(3) 0.91304(17) 0.15689(15) 0.0214(7) Uani 1 1 d . . .
H30A H 0.1403 0.9220 0.2017 0.026 Uiso 1 1 calc R . .
C31 C 0.3317(2) 0.32296(17) 0.36267(13) 0.0159(6) Uani 1 1 d . . .
C31A C 0.1726(2) 0.67459(16) 0.14191(14) 0.0183(7) Uani 1 1 d . . .
C32 C 0.2641(2) 0.34464(17) 0.31163(14) 0.0186(7) Uani 1 1 d . . .
C32A C 0.2402(2) 0.65094(17) 0.19124(14) 0.0189(7) Uani 1 1 d . . .
C33 C 0.2186(2) 0.41523(17) 0.33044(15) 0.0211(7) Uani 1 1 d . . .
C33A C 0.2876(2) 0.58118(17) 0.17032(15) 0.0212(7) Uani 1 1 d . . .
C34 C 0.1514(3) 0.44155(19) 0.28542(16) 0.0286(8) Uani 1 1 d . . .
H34 H 0.1354 0.4127 0.2405 0.034 Uiso 1 1 calc R . .
C34A C 0.3512(3) 0.55151(18) 0.21432(16) 0.0255(7) Uani 1 1 d . . .
H34A H 0.3630 0.5770 0.2604 0.031 Uiso 1 1 calc R . .
C35 C 0.1090(3) 0.5084(2) 0.30614(18) 0.0345(9) Uani 1 1 d . . .
H35 H 0.0635 0.5259 0.2758 0.041 Uiso 1 1 calc R . .
C35A C 0.3965(3) 0.48557(19) 0.19079(17) 0.0304(8) Uani 1 1 d . . .
H35A H 0.4383 0.4653 0.2208 0.037 Uiso 1 1 calc R . .
C36 C 0.1330(3) 0.5508(2) 0.37223(19) 0.0372(9) Uani 1 1 d . . .
H36 H 0.1034 0.5972 0.3863 0.045 Uiso 1 1 calc R . .
C36A C 0.3808(3) 0.44866(19) 0.12288(17) 0.0330(8) Uani 1 1 d . . .
H36A H 0.4144 0.4042 0.1066 0.040 Uiso 1 1 calc R . .
C37 C 0.1983(3) 0.52694(19) 0.41705(17) 0.0339(8) Uani 1 1 d . . .
H37 H 0.2139 0.5561 0.4619 0.041 Uiso 1 1 calc R . .
C37A C 0.3171(3) 0.47607(19) 0.07914(17) 0.0311(8) Uani 1 1 d . . .
H37A H 0.3055 0.4504 0.0330 0.037 Uiso 1 1 calc R . .
C38 C 0.2412(3) 0.45883(18) 0.39546(15) 0.0241(7) Uani 1 1 d . . .
C38A C 0.2703(3) 0.54175(18) 0.10353(15) 0.0231(7) Uani 1 1 d . . .
C39 C 0.3483(2) 0.36956(17) 0.42612(14) 0.0196(7) Uani 1 1 d . . .
C39A C 0.1554(3) 0.62964(17) 0.07707(14) 0.0208(7) Uani 1 1 d . . .
C40 C 0.4134(3) 0.35814(18) 0.48418(14) 0.0204(7) Uani 1 1 d . . .
C40A C 0.0839(3) 0.64029(18) 0.02136(14) 0.0217(7) Uani 1 1 d . . .
C41 C 0.4412(3) 0.41738(19) 0.54146(15) 0.0250(7) Uani 1 1 d . . .
H41 H 0.4187 0.4653 0.5424 0.030 Uiso 1 1 calc R . .
C41A C 0.0663(3) 0.58478(19) -0.03881(15) 0.0294(8) Uani 1 1 d . . .
H41A H 0.1028 0.5409 -0.0439 0.035 Uiso 1 1 calc R . .
C42 C 0.5011(3) 0.4068(2) 0.59645(15) 0.0321(8) Uani 1 1 d . . .
H42 H 0.5188 0.4473 0.6350 0.039 Uiso 1 1 calc R . .
C42A C -0.0036(3) 0.5929(2) -0.09104(15) 0.0345(9) Uani 1 1 d . . .
H42A H -0.0147 0.5547 -0.1316 0.041 Uiso 1 1 calc R . .
C43 C 0.5352(3) 0.3380(2) 0.59576(17) 0.0410(9) Uani 1 1 d . . .
H43 H 0.5764 0.3309 0.6337 0.049 Uiso 1 1 calc R . .
C43A C -0.0570(3) 0.6561(2) -0.08450(16) 0.0378(9) Uani 1 1 d . . .
H43A H -0.1055 0.6614 -0.1203 0.045 Uiso 1 1 calc R . .
C44 C 0.5092(4) 0.2792(2) 0.53955(17) 0.0458(10) Uani 1 1 d . . .
H44 H 0.5327 0.2317 0.5390 0.055 Uiso 1 1 calc R . .
C44A C -0.0399(3) 0.7111(2) -0.02618(17) 0.0455(10) Uani 1 1 d . . .
H44A H -0.0765 0.7549 -0.0218 0.055 Uiso 1 1 calc R . .
C45 C 0.4493(3) 0.28896(19) 0.48406(16) 0.0336(8) Uani 1 1 d . . .
H45 H 0.4325 0.2482 0.4456 0.040 Uiso 1 1 calc R . .
C45A C 0.0301(3) 0.7041(2) 0.02669(16) 0.0387(9) Uani 1 1 d . . .
H45A H 0.0413 0.7430 0.0668 0.046 Uiso 1 1 calc R . .
C46 C 0.5989(4) 0.7272(3) 0.1229(2) 0.0754(15) Uani 1 1 d D . .
H46A H 0.6777 0.7185 0.1342 0.090 Uiso 1 1 calc R . .
H46B H 0.6066 0.7735 0.1050 0.090 Uiso 1 1 calc R . .
Cl3 Cl 0.51968(10) 0.74066(7) 0.19540(7) 0.0751(4) Uani 1 1 d D . .
Cl4 Cl 0.52998(12) 0.64839(8) 0.05984(6) 0.0769(4) Uani 1 1 d D . .
C47 C -0.0977(9) 0.3091(5) 0.3747(5) 0.091(5) Uani 0.50 1 d PD A 1
H47A H -0.1442 0.3349 0.3488 0.109 Uiso 0.50 1 calc PR A 1
H47B H -0.1531 0.2751 0.3949 0.109 Uiso 0.50 1 calc PR A 1
Cl5 Cl -0.02854(18) 0.37426(14) 0.43693(12) 0.0599(6) Uani 0.50 1 d PD A 1
Cl6 Cl -0.0192(4) 0.2521(3) 0.3173(3) 0.174(3) Uani 0.50 1 d PD A 1
C48 C -0.0882(8) 0.2939(6) 0.3225(5) 0.067(3) Uani 0.50 1 d PD B 2
H48A H -0.0773 0.3495 0.3401 0.080 Uiso 0.50 1 calc PR B 2
H48B H -0.1665 0.2724 0.3336 0.080 Uiso 0.50 1 calc PR B 2
Cl7 Cl 0.0139(3) 0.2561(2) 0.35684(15) 0.0636(11) Uani 0.50 1 d PD B 2
Cl8 Cl -0.0726(2) 0.27101(14) 0.23096(13) 0.0684(7) Uani 0.50 1 d PD B 2
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'
Zn Zn 0.2839 1.4301 '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 Zn1 N1 102.36(9) . . ?
O1 Zn1 N3 112.38(8) . . ?
N1 Zn1 N3 108.81(9) . . ?
O1 Zn1 O2 81.73(8) . . ?
N1 Zn1 O2 147.28(8) . . ?
N3 Zn1 O2 99.07(8) . . ?
O1 Zn1 N2 164.64(9) . . ?
N1 Zn1 N2 81.18(9) . . ?
N3 Zn1 N2 79.91(9) . . ?
O2 Zn1 N2 87.35(8) . . ?
O1A Zn2 N1A 102.19(9) . . ?
O1A Zn2 O2A 81.59(8) . . ?
N1A Zn2 O2A 148.27(8) . . ?
O1A Zn2 N4A 108.42(8) . . ?
N1A Zn2 N4A 107.52(9) . . ?
O2A Zn2 N4A 100.83(8) . . ?
O1A Zn2 N2A 169.21(9) . . ?
N1A Zn2 N2A 81.65(9) . . ?
O2A Zn2 N2A 89.88(8) . . ?
N4A Zn2 N2A 79.57(9) . . ?
O6 Cl1 O5 109.45(17) . . ?
O6 Cl1 O7 109.41(18) . . ?
O5 Cl1 O7 109.79(17) . . ?
O6 Cl1 O4 109.75(16) . . ?
O5 Cl1 O4 109.40(14) . . ?
O7 Cl1 O4 109.03(17) . . ?
O10 Cl2 O9 110.27(19) . . ?
O10 Cl2 O11 109.2(2) . . ?
O9 Cl2 O11 109.07(16) . . ?
O10 Cl2 O8 108.61(15) . . ?
O9 Cl2 O8 110.16(17) . . ?
O11 Cl2 O8 109.46(15) . . ?
C31 O1 Zn1 113.26(16) . . ?
C31A O1A Zn2 113.11(17) . . ?
C32 O2 Zn1 108.98(17) . . ?
C32A O2A Zn2 108.75(17) . . ?
C38 O3 C39 120.7(2) . . ?
C38A O3A C39A 121.1(2) . . ?
C1 N1 C5 119.4(2) . . ?
C1 N1 Zn1 126.3(2) . . ?
C5 N1 Zn1 113.20(18) . . ?
C5A N1A C1A 119.4(2) . . ?
C5A N1A Zn2 113.38(18) . . ?
C1A N1A Zn2 125.9(2) . . ?
C7 N2 C6 111.3(2) . . ?
C7 N2 C19 108.6(2) . . ?
C6 N2 C19 111.5(2) . . ?
C7 N2 Zn1 105.14(16) . . ?
C6 N2 Zn1 105.05(16) . . ?
C19 N2 Zn1 115.16(19) . . ?
C19A N2A C6A 111.1(2) . . ?
C19A N2A C7A 108.4(2) . . ?
C6A N2A C7A 111.0(2) . . ?
C19A N2A Zn2 105.18(15) . . ?
C6A N2A Zn2 104.73(16) . . ?
C7A N2A Zn2 116.36(19) . . ?
C8 N3 C12 119.1(3) . . ?
C8 N3 Zn1 111.73(18) . . ?
C12 N3 Zn1 127.2(2) . . ?
C8A N3A C12A 118.7(2) . . ?
C20 N4 C24 118.2(3) . . ?
C20A N4A C24A 118.7(3) . . ?
C20A N4A Zn2 110.89(17) . . ?
C24A N4A Zn2 128.3(2) . . ?
N1 C1 C2 122.2(3) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
N1A C1A C2A 122.0(3) . . ?
N1A C1A H1A 119.0 . . ?
C2A C1A H1A 119.0 . . ?
C1 C2 C3 118.5(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C3A C2A C1A 118.7(3) . . ?
C3A C2A H2A 120.6 . . ?
C1A C2A H2A 120.6 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C2A C3A C4A 119.6(3) . . ?
C2A C3A H3A 120.2 . . ?
C4A C3A H3A 120.2 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C5A C4A C3A 118.7(3) . . ?
C5A C4A H4A 120.7 . . ?
C3A C4A H4A 120.7 . . ?
N1 C5 C4 121.2(3) . . ?
N1 C5 C6 116.1(2) . . ?
C4 C5 C6 122.7(3) . . ?
N1A C5A C4A 121.5(3) . . ?
N1A C5A C6A 116.1(2) . . ?
C4A C5A C6A 122.4(3) . . ?
N2 C6 C5 110.5(2) . . ?
N2 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N2A C6A C5A 110.6(2) . . ?
N2A C6A H6A1 109.5 . . ?
C5A C6A H6A1 109.5 . . ?
N2A C6A H6A2 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 108.1 . . ?
N2 C7 C8 112.4(2) . . ?
N2 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
N2A C7A C8A 113.5(2) . . ?
N2A C7A H7A1 108.9 . . ?
C8A C7A H7A1 108.9 . . ?
N2A C7A H7A2 108.9 . . ?
C8A C7A H7A2 108.9 . . ?
H7A1 C7A H7A2 107.7 . . ?
N3 C8 C9 122.4(3) . . ?
N3 C8 C7 117.1(3) . . ?
C9 C8 C7 120.4(3) . . ?
N3A C8A C9A 123.5(3) . . ?
N3A C8A C7A 115.5(2) . . ?
C9A C8A C7A 120.9(3) . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C10A C9A C8A 117.6(3) . . ?
C10A C9A H9A 121.2 . . ?
C8A C9A H9A 121.2 . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C11A C10A C9A 120.1(3) . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C10A C11A C12A 119.5(3) . . ?
C10A C11A H11A 120.2 . . ?
C12A C11A H11A 120.2 . . ?
N3 C12 C11 120.5(3) . . ?
N3 C12 C13 118.1(3) . . ?
C11 C12 C13 121.3(2) . . ?
N3A C12A C11A 120.6(3) . . ?
N3A C12A C13A 116.5(3) . . ?
C11A C12A C13A 122.9(3) . . ?
C14 C13 C18 119.0(3) . . ?
C14 C13 C12 120.6(3) . . ?
C18 C13 C12 120.4(2) . . ?
C14A C13A C18A 117.8(3) . . ?
C14A C13A C12A 122.5(3) . . ?
C18A C13A C12A 119.7(3) . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C13A C14A C15A 121.1(3) . . ?
C13A C14A H14A 119.4 . . ?
C15A C14A H14A 119.4 . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C14A C15A C16A 120.4(3) . . ?
C14A C15A H15A 119.8 . . ?
C16A C15A H15A 119.8 . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C17A C16A C15A 118.6(4) . . ?
C17A C16A H16A 120.7 . . ?
C15A C16A H16A 120.7 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C16A C17A C18A 120.9(3) . . ?
C16A C17A H17A 119.5 . . ?
C18A C17A H17A 119.5 . . ?
C17 C18 C13 120.5(3) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C17A C18A C13A 121.1(3) . . ?
C17A C18A H18A 119.4 . . ?
C13A C18A H18A 119.4 . . ?
N2 C19 C20 114.0(2) . . ?
N2 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
N2 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
N2A C19A C20A 112.7(2) . . ?
N2A C19A H19C 109.0 . . ?
C20A C19A H19C 109.0 . . ?
N2A C19A H19D 109.0 . . ?
C20A C19A H19D 109.0 . . ?
H19C C19A H19D 107.8 . . ?
N4 C20 C21 122.9(3) . . ?
N4 C20 C19 116.5(3) . . ?
C21 C20 C19 120.5(3) . . ?
N4A C20A C21A 122.2(3) . . ?
N4A C20A C19A 117.8(3) . . ?
C21A C20A C19A 119.9(3) . . ?
C22 C21 C20 118.6(3) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C22A C21A C20A 119.0(3) . . ?
C22A C21A H21A 120.5 . . ?
C20A C21A H21A 120.5 . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C21A C22A C23A 119.0(3) . . ?
C21A C22A H22A 120.5 . . ?
C23A C22A H22A 120.5 . . ?
C22 C23 C24 119.5(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C22A C23A C24A 120.1(3) . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
N4 C24 C23 121.4(3) . . ?
N4 C24 C25 117.6(3) . . ?
C23 C24 C25 121.0(3) . . ?
N4A C24A C23A 120.8(3) . . ?
N4A C24A C25A 118.1(3) . . ?
C23A C24A C25A 121.0(2) . . ?
C30 C25 C26 117.6(3) . . ?
C30 C25 C24 120.7(3) . . ?
C26 C25 C24 121.7(3) . . ?
C30A C25A C26A 118.7(3) . . ?
C30A C25A C24A 120.8(2) . . ?
C26A C25A C24A 120.4(3) . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C27A C26A C25A 120.2(3) . . ?
C27A C26A H26A 119.9 . . ?
C25A C26A H26A 119.9 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C26A C27A C28A 120.7(3) . . ?
C26A C27A H27A 119.6 . . ?
C28A C27A H27A 119.6 . . ?
C27 C28 C29 119.2(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C29A C28A C27A 119.5(3) . . ?
C29A C28A H28A 120.2 . . ?
C27A C28A H28A 120.2 . . ?
C28 C29 C30 120.7(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C28A C29A C30A 119.9(3) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29 C30 C25 120.9(3) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C29A C30A C25A 120.9(3) . . ?
C29A C30A H30A 119.5 . . ?
C25A C30A H30A 119.5 . . ?
O1 C31 C39 123.9(2) . . ?
O1 C31 C32 117.0(3) . . ?
C39 C31 C32 119.2(3) . . ?
O1A C31A C39A 123.2(3) . . ?
O1A C31A C32A 117.6(3) . . ?
C39A C31A C32A 119.1(3) . . ?
O2 C32 C33 123.2(3) . . ?
O2 C32 C31 119.1(3) . . ?
C33 C32 C31 117.8(3) . . ?
O2A C32A C33A 123.1(3) . . ?
O2A C32A C31A 118.7(3) . . ?
C33A C32A C31A 118.2(3) . . ?
C38 C33 C34 118.5(3) . . ?
C38 C33 C32 118.8(3) . . ?
C34 C33 C32 122.7(3) . . ?
C38A C33A C34A 118.3(3) . . ?
C38A C33A C32A 118.6(3) . . ?
C34A C33A C32A 123.1(3) . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C35A C34A C33A 120.3(3) . . ?
C35A C34A H34A 119.9 . . ?
C33A C34A H34A 119.9 . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C34A C35A C36A 120.0(3) . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C37 C36 C35 121.3(3) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C37A C36A C35A 120.7(3) . . ?
C37A C36A H36A 119.7 . . ?
C35A C36A H36A 119.7 . . ?
C36 C37 C38 118.5(3) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
C36A C37A C38A 118.9(3) . . ?
C36A C37A H37A 120.6 . . ?
C38A C37A H37A 120.6 . . ?
O3 C38 C33 122.1(3) . . ?
O3 C38 C37 116.3(3) . . ?
C33 C38 C37 121.6(3) . . ?
O3A C38A C37A 116.2(3) . . ?
O3A C38A C33A 122.0(3) . . ?
C37A C38A C33A 121.8(3) . . ?
C31 C39 O3 121.4(2) . . ?
C31 C39 C40 127.6(3) . . ?
O3 C39 C40 111.0(3) . . ?
O3A C39A C31A 120.9(3) . . ?
O3A C39A C40A 111.3(3) . . ?
C31A C39A C40A 127.8(3) . . ?
C45 C40 C41 118.2(3) . . ?
C45 C40 C39 121.4(3) . . ?
C41 C40 C39 120.4(3) . . ?
C45A C40A C41A 117.9(3) . . ?
C45A C40A C39A 121.9(3) . . ?
C41A C40A C39A 120.1(3) . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C42A C41A C40A 120.9(3) . . ?
C42A C41A H41A 119.6 . . ?
C40A C41A H41A 119.6 . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C43A C42A C41A 120.3(3) . . ?
C43A C42A H42A 119.9 . . ?
C41A C42A H42A 119.9 . . ?
C42 C43 C44 119.5(3) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C44A C43A C42A 119.6(3) . . ?
C44A C43A H43A 120.2 . . ?
C42A C43A H43A 120.2 . . ?
C43 C44 C45 120.7(3) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C43A C44A C45A 121.0(3) . . ?
C43A C44A H44A 119.5 . . ?
C45A C44A H44A 119.5 . . ?
C44 C45 C40 120.4(3) . . ?
C44 C45 H45 119.8 . . ?
C40 C45 H45 119.8 . . ?
C44A C45A C40A 120.4(3) . . ?
C44A C45A H45A 119.8 . . ?
C40A C45A H45A 119.8 . . ?
Cl3 C46 Cl4 111.2(2) . . ?
Cl3 C46 H46A 109.4 . . ?
Cl4 C46 H46A 109.4 . . ?
Cl3 C46 H46B 109.4 . . ?
Cl4 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
Cl5 C47 Cl6 119.6(7) . . ?
Cl5 C47 H47A 107.4 . . ?
Cl6 C47 H47A 107.4 . . ?
Cl5 C47 H47B 107.4 . . ?
Cl6 C47 H47B 107.4 . . ?
H47A C47 H47B 106.9 . . ?
Cl7 C48 Cl8 107.2(5) . . ?
Cl7 C48 H48A 110.3 . . ?
Cl8 C48 H48A 110.3 . . ?
Cl7 C48 H48B 110.3 . . ?
Cl8 C48 H48B 110.3 . . ?
H48A C48 H48B 108.5 . . ?
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
Zn1 O1 1.951(2) . ?
Zn1 N1 2.085(2) . ?
Zn1 N3 2.107(2) . ?
Zn1 O2 2.1175(19) . ?
Zn1 N2 2.144(2) . ?
Zn2 O1A 1.952(2) . ?
Zn2 N1A 2.074(2) . ?
Zn2 O2A 2.1224(19) . ?
Zn2 N4A 2.133(2) . ?
Zn2 N2A 2.147(2) . ?
Cl1 O6 1.418(2) . ?
Cl1 O5 1.425(2) . ?
Cl1 O7 1.425(3) . ?
Cl1 O4 1.438(2) . ?
Cl2 O10 1.422(2) . ?
Cl2 O9 1.423(3) . ?
Cl2 O11 1.428(2) . ?
Cl2 O8 1.435(2) . ?
O1 C31 1.315(3) . ?
O1A C31A 1.310(3) . ?
O2 C32 1.255(3) . ?
O2A C32A 1.265(3) . ?
O3 C38 1.361(3) . ?
O3 C39 1.380(3) . ?
O3A C38A 1.362(3) . ?
O3A C39A 1.378(3) . ?
N1 C1 1.342(4) . ?
N1 C5 1.347(4) . ?
N1A C5A 1.343(4) . ?
N1A C1A 1.345(4) . ?
N2 C7 1.474(4) . ?
N2 C6 1.488(3) . ?
N2 C19 1.493(3) . ?
N2A C19A 1.477(4) . ?
N2A C6A 1.492(3) . ?
N2A C7A 1.495(3) . ?
N3 C8 1.344(4) . ?
N3 C12 1.357(3) . ?
N3A C8A 1.343(4) . ?
N3A C12A 1.347(4) . ?
N4 C20 1.346(4) . ?
N4 C24 1.348(4) . ?
N4A C20A 1.344(4) . ?
N4A C24A 1.363(3) . ?
C1 C2 1.379(4) . ?
C1 H1 0.9500 . ?
C1A C2A 1.379(4) . ?
C1A H1A 0.9500 . ?
C2 C3 1.381(5) . ?
C2 H2 0.9500 . ?
C2A C3A 1.375(4) . ?
C2A H2A 0.9500 . ?
C3 C4 1.384(5) . ?
C3 H3 0.9500 . ?
C3A C4A 1.392(4) . ?
C3A H3A 0.9500 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9500 . ?
C4A C5A 1.383(4) . ?
C4A H4A 0.9500 . ?
C5 C6 1.505(4) . ?
C5A C6A 1.510(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7 C8 1.525(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7A C8A 1.508(4) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8 C9 1.386(4) . ?
C8A C9A 1.387(4) . ?
C9 C10 1.377(4) . ?
C9 H9 0.9500 . ?
C9A C10A 1.381(5) . ?
C9A H9A 0.9500 . ?
C10 C11 1.380(4) . ?
C10 H10 0.9500 . ?
C10A C11A 1.368(5) . ?
C10A H10A 0.9500 . ?
C11 C12 1.390(4) . ?
C11 H11 0.9500 . ?
C11A C12A 1.410(4) . ?
C11A H11A 0.9500 . ?
C12 C13 1.481(4) . ?
C12A C13A 1.478(4) . ?
C13 C14 1.393(4) . ?
C13 C18 1.394(4) . ?
C13A C14A 1.380(4) . ?
C13A C18A 1.386(4) . ?
C14 C15 1.379(4) . ?
C14 H14 0.9500 . ?
C14A C15A 1.382(5) . ?
C14A H14A 0.9500 . ?
C15 C16 1.390(4) . ?
C15 H15 0.9500 . ?
C15A C16A 1.386(5) . ?
C15A H15A 0.9500 . ?
C16 C17 1.372(4) . ?
C16 H16 0.9500 . ?
C16A C17A 1.371(5) . ?
C16A H16A 0.9500 . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C17A C18A 1.376(5) . ?
C17A H17A 0.9500 . ?
C18 H18 0.9500 . ?
C18A H18A 0.9500 . ?
C19 C20 1.508(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19A C20A 1.511(4) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20 C21 1.387(4) . ?
C20A C21A 1.389(4) . ?
C21 C22 1.380(5) . ?
C21 H21 0.9500 . ?
C21A C22A 1.375(4) . ?
C21A H21A 0.9500 . ?
C22 C23 1.369(5) . ?
C22 H22 0.9500 . ?
C22A C23A 1.378(4) . ?
C22A H22A 0.9500 . ?
C23 C24 1.403(4) . ?
C23 H23 0.9500 . ?
C23A C24A 1.383(4) . ?
C23A H23A 0.9500 . ?
C24 C25 1.481(5) . ?
C24A C25A 1.482(4) . ?
C25 C30 1.390(4) . ?
C25 C26 1.394(5) . ?
C25A C30A 1.387(4) . ?
C25A C26A 1.398(4) . ?
C26 C27 1.381(5) . ?
C26 H26 0.9500 . ?
C26A C27A 1.375(5) . ?
C26A H26A 0.9500 . ?
C27 C28 1.374(4) . ?
C27 H27 0.9500 . ?
C27A C28A 1.387(5) . ?
C27A H27A 0.9500 . ?
C28 C29 1.376(5) . ?
C28 H28 0.9500 . ?
C28A C29A 1.380(4) . ?
C28A H28A 0.9500 . ?
C29 C30 1.384(5) . ?
C29 H29 0.9500 . ?
C29A C30A 1.386(4) . ?
C29A H29A 0.9500 . ?
C30 H30 0.9500 . ?
C30A H30A 0.9500 . ?
C31 C39 1.374(4) . ?
C31 C32 1.458(4) . ?
C31A C39A 1.386(4) . ?
C31A C32A 1.450(4) . ?
C32 C33 1.444(4) . ?
C32A C33A 1.445(4) . ?
C33 C38 1.385(4) . ?
C33 C34 1.410(4) . ?
C33A C38A 1.388(4) . ?
C33A C34A 1.406(4) . ?
C34 C35 1.368(4) . ?
C34 H34 0.9500 . ?
C34A C35A 1.378(4) . ?
C34A H34A 0.9500 . ?
C35 C36 1.399(5) . ?
C35 H35 0.9500 . ?
C35A C36A 1.395(5) . ?
C35A H35A 0.9500 . ?
C36 C37 1.368(5) . ?
C36 H36 0.9500 . ?
C36A C37A 1.378(4) . ?
C36A H36A 0.9500 . ?
C37 C38 1.394(4) . ?
C37 H37 0.9500 . ?
C37A C38A 1.387(4) . ?
C37A H37A 0.9500 . ?
C39 C40 1.471(4) . ?
C39A C40A 1.467(4) . ?
C40 C45 1.392(4) . ?
C40 C41 1.402(4) . ?
C40A C45A 1.390(4) . ?
C40A C41A 1.398(4) . ?
C41 C42 1.380(4) . ?
C41 H41 0.9500 . ?
C41A C42A 1.382(4) . ?
C41A H41A 0.9500 . ?
C42 C43 1.375(5) . ?
C42 H42 0.9500 . ?
C42A C43A 1.375(5) . ?
C42A H42A 0.9500 . ?
C43 C44 1.381(5) . ?
C43 H43 0.9500 . ?
C43A C44A 1.367(5) . ?
C43A H43A 0.9500 . ?
C44 C45 1.383(4) . ?
C44 H44 0.9500 . ?
C44A C45A 1.386(5) . ?
C44A H44A 0.9500 . ?
C45 H45 0.9500 . ?
C45A H45A 0.9500 . ?
C46 Cl3 1.740(4) . ?
C46 Cl4 1.787(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 Cl5 1.644(11) . ?
C47 Cl6 1.746(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 Cl7 1.684(8) . ?
C48 Cl8 1.836(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Zn1 O1 C31 147.86(18) . . . . ?
N3 Zn1 O1 C31 -95.57(18) . . . . ?
O2 Zn1 O1 C31 0.88(18) . . . . ?
N2 Zn1 O1 C31 46.0(4) . . . . ?
N1A Zn2 O1A C31A -152.47(18) . . . . ?
O2A Zn2 O1A C31A -4.51(18) . . . . ?
N4A Zn2 O1A C31A 94.17(19) . . . . ?
N2A Zn2 O1A C31A -42.6(5) . . . . ?
O1 Zn1 O2 C32 -0.86(19) . . . . ?
N1 Zn1 O2 C32 -100.9(2) . . . . ?
N3 Zn1 O2 C32 110.64(19) . . . . ?
N2 Zn1 O2 C32 -170.02(19) . . . . ?
O1A Zn2 O2A C32A 3.59(19) . . . . ?
N1A Zn2 O2A C32A 103.2(2) . . . . ?
N4A Zn2 O2A C32A -103.69(19) . . . . ?
N2A Zn2 O2A C32A 176.95(19) . . . . ?
O1 Zn1 N1 C1 -4.3(2) . . . . ?
N3 Zn1 N1 C1 -123.4(2) . . . . ?
O2 Zn1 N1 C1 89.7(3) . . . . ?
N2 Zn1 N1 C1 160.5(2) . . . . ?
O1 Zn1 N1 C5 -172.41(18) . . . . ?
N3 Zn1 N1 C5 68.5(2) . . . . ?
O2 Zn1 N1 C5 -78.5(3) . . . . ?
N2 Zn1 N1 C5 -7.62(19) . . . . ?
O1A Zn2 N1A C5A 176.26(18) . . . . ?
O2A Zn2 N1A C5A 82.5(3) . . . . ?
N4A Zn2 N1A C5A -69.71(19) . . . . ?
N2A Zn2 N1A C5A 6.51(19) . . . . ?
O1A Zn2 N1A C1A 9.6(2) . . . . ?
O2A Zn2 N1A C1A -84.2(3) . . . . ?
N4A Zn2 N1A C1A 123.6(2) . . . . ?
N2A Zn2 N1A C1A -160.2(2) . . . . ?
O1 Zn1 N2 C7 -112.1(3) . . . . ?
N1 Zn1 N2 C7 143.29(19) . . . . ?
N3 Zn1 N2 C7 32.25(17) . . . . ?
O2 Zn1 N2 C7 -67.45(18) . . . . ?
O1 Zn1 N2 C6 130.4(3) . . . . ?
N1 Zn1 N2 C6 25.72(18) . . . . ?
N3 Zn1 N2 C6 -85.32(18) . . . . ?
O2 Zn1 N2 C6 174.99(18) . . . . ?
O1 Zn1 N2 C19 7.4(4) . . . . ?
N1 Zn1 N2 C19 -97.29(19) . . . . ?
N3 Zn1 N2 C19 151.67(19) . . . . ?
O2 Zn1 N2 C19 51.97(18) . . . . ?
O1A Zn2 N2A C19A 106.4(4) . . . . ?
N1A Zn2 N2A C19A -141.88(18) . . . . ?
O2A Zn2 N2A C19A 68.81(17) . . . . ?
N4A Zn2 N2A C19A -32.22(17) . . . . ?
O1A Zn2 N2A C6A -136.4(4) . . . . ?
N1A Zn2 N2A C6A -24.71(17) . . . . ?
O2A Zn2 N2A C6A -174.02(17) . . . . ?
N4A Zn2 N2A C6A 84.95(17) . . . . ?
O1A Zn2 N2A C7A -13.5(5) . . . . ?
N1A Zn2 N2A C7A 98.21(18) . . . . ?
O2A Zn2 N2A C7A -51.10(18) . . . . ?
N4A Zn2 N2A C7A -152.13(19) . . . . ?
O1 Zn1 N3 C8 145.20(18) . . . . ?
N1 Zn1 N3 C8 -102.16(19) . . . . ?
O2 Zn1 N3 C8 60.47(19) . . . . ?
N2 Zn1 N3 C8 -25.18(19) . . . . ?
O1 Zn1 N3 C12 -18.3(2) . . . . ?
N1 Zn1 N3 C12 94.3(2) . . . . ?
O2 Zn1 N3 C12 -103.0(2) . . . . ?
N2 Zn1 N3 C12 171.3(2) . . . . ?
O1A Zn2 N4A C20A -147.19(17) . . . . ?
N1A Zn2 N4A C20A 103.02(19) . . . . ?
O2A Zn2 N4A C20A -62.54(19) . . . . ?
N2A Zn2 N4A C20A 25.32(18) . . . . ?
O1A Zn2 N4A C24A 15.9(2) . . . . ?
N1A Zn2 N4A C24A -93.9(2) . . . . ?
O2A Zn2 N4A C24A 100.5(2) . . . . ?
N2A Zn2 N4A C24A -171.6(2) . . . . ?
C5 N1 C1 C2 1.7(4) . . . . ?
Zn1 N1 C1 C2 -165.8(2) . . . . ?
C5A N1A C1A C2A -1.4(4) . . . . ?
Zn2 N1A C1A C2A 164.6(2) . . . . ?
N1 C1 C2 C3 -0.5(5) . . . . ?
N1A C1A C2A C3A 0.4(5) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C1A C2A C3A C4A 0.9(4) . . . . ?
C2 C3 C4 C5 1.7(5) . . . . ?
C2A C3A C4A C5A -1.2(4) . . . . ?
C1 N1 C5 C4 -1.1(4) . . . . ?
Zn1 N1 C5 C4 167.9(2) . . . . ?
C1 N1 C5 C6 177.6(3) . . . . ?
Zn1 N1 C5 C6 -13.4(3) . . . . ?
C3 C4 C5 N1 -0.5(4) . . . . ?
C3 C4 C5 C6 -179.1(3) . . . . ?
C1A N1A C5A C4A 1.0(4) . . . . ?
Zn2 N1A C5A C4A -166.6(2) . . . . ?
C1A N1A C5A C6A -177.9(2) . . . . ?
Zn2 N1A C5A C6A 14.4(3) . . . . ?
C3A C4A C5A N1A 0.3(4) . . . . ?
C3A C4A C5A C6A 179.1(3) . . . . ?
C7 N2 C6 C5 -152.5(2) . . . . ?
C19 N2 C6 C5 86.1(3) . . . . ?
Zn1 N2 C6 C5 -39.3(2) . . . . ?
N1 C5 C6 N2 37.0(3) . . . . ?
C4 C5 C6 N2 -144.3(3) . . . . ?
C19A N2A C6A C5A 151.4(2) . . . . ?
C7A N2A C6A C5A -88.0(3) . . . . ?
Zn2 N2A C6A C5A 38.4(2) . . . . ?
N1A C5A C6A N2A -37.2(3) . . . . ?
C4A C5A C6A N2A 143.8(3) . . . . ?
C6 N2 C7 C8 78.0(3) . . . . ?
C19 N2 C7 C8 -159.0(2) . . . . ?
Zn1 N2 C7 C8 -35.2(3) . . . . ?
C19A N2A C7A C8A -179.2(2) . . . . ?
C6A N2A C7A C8A 58.6(3) . . . . ?
Zn2 N2A C7A C8A -61.0(3) . . . . ?
C12 N3 C8 C9 -0.1(4) . . . . ?
Zn1 N3 C8 C9 -165.0(2) . . . . ?
C12 N3 C8 C7 177.0(2) . . . . ?
Zn1 N3 C8 C7 12.0(3) . . . . ?
N2 C7 C8 N3 16.9(4) . . . . ?
N2 C7 C8 C9 -166.0(3) . . . . ?
C12A N3A C8A C9A 0.3(4) . . . . ?
C12A N3A C8A C7A 177.9(2) . . . . ?
N2A C7A C8A N3A 59.9(3) . . . . ?
N2A C7A C8A C9A -122.4(3) . . . . ?
N3 C8 C9 C10 3.1(5) . . . . ?
C7 C8 C9 C10 -173.8(3) . . . . ?
N3A C8A C9A C10A 0.6(5) . . . . ?
C7A C8A C9A C10A -176.9(3) . . . . ?
C8 C9 C10 C11 -3.0(5) . . . . ?
C8A C9A C10A C11A -1.3(5) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C9A C10A C11A C12A 1.2(5) . . . . ?
C8 N3 C12 C11 -3.1(4) . . . . ?
Zn1 N3 C12 C11 159.3(2) . . . . ?
C8 N3 C12 C13 174.7(3) . . . . ?
Zn1 N3 C12 C13 -22.8(4) . . . . ?
C10 C11 C12 N3 3.2(4) . . . . ?
C10 C11 C12 C13 -174.6(3) . . . . ?
C8A N3A C12A C11A -0.4(4) . . . . ?
C8A N3A C12A C13A -178.9(2) . . . . ?
C10A C11A C12A N3A -0.3(5) . . . . ?
C10A C11A C12A C13A 178.1(3) . . . . ?
N3 C12 C13 C14 141.1(3) . . . . ?
C11 C12 C13 C14 -41.1(4) . . . . ?
N3 C12 C13 C18 -41.4(4) . . . . ?
C11 C12 C13 C18 136.4(3) . . . . ?
N3A C12A C13A C14A -169.2(3) . . . . ?
C11A C12A C13A C14A 12.3(5) . . . . ?
N3A C12A C13A C18A 12.4(4) . . . . ?
C11A C12A C13A C18A -166.1(3) . . . . ?
C18 C13 C14 C15 0.5(5) . . . . ?
C12 C13 C14 C15 178.0(3) . . . . ?
C18A C13A C14A C15A 0.4(5) . . . . ?
C12A C13A C14A C15A -178.0(3) . . . . ?
C13 C14 C15 C16 -0.4(5) . . . . ?
C13A C14A C15A C16A -0.2(6) . . . . ?
C14 C15 C16 C17 0.7(6) . . . . ?
C14A C15A C16A C17A -1.0(6) . . . . ?
C15 C16 C17 C18 -1.0(5) . . . . ?
C15A C16A C17A C18A 1.9(5) . . . . ?
C16 C17 C18 C13 1.1(5) . . . . ?
C14 C13 C18 C17 -0.8(5) . . . . ?
C12 C13 C18 C17 -178.3(3) . . . . ?
C16A C17A C18A C13A -1.7(5) . . . . ?
C14A C13A C18A C17A 0.5(5) . . . . ?
C12A C13A C18A C17A 178.9(3) . . . . ?
C7 N2 C19 C20 179.0(3) . . . . ?
C6 N2 C19 C20 -58.0(3) . . . . ?
Zn1 N2 C19 C20 61.5(3) . . . . ?
C6A N2A C19A C20A -77.4(3) . . . . ?
C7A N2A C19A C20A 160.4(2) . . . . ?
Zn2 N2A C19A C20A 35.3(3) . . . . ?
C24 N4 C20 C21 1.0(4) . . . . ?
C24 N4 C20 C19 -175.2(2) . . . . ?
N2 C19 C20 N4 -69.9(3) . . . . ?
N2 C19 C20 C21 113.8(3) . . . . ?
C24A N4A C20A C21A -0.5(4) . . . . ?
Zn2 N4A C20A C21A 164.4(2) . . . . ?
C24A N4A C20A C19A -177.2(2) . . . . ?
Zn2 N4A C20A C19A -12.3(3) . . . . ?
N2A C19A C20A N4A -16.6(4) . . . . ?
N2A C19A C20A C21A 166.6(3) . . . . ?
N4 C20 C21 C22 -0.4(5) . . . . ?
C19 C20 C21 C22 175.6(3) . . . . ?
N4A C20A C21A C22A -2.6(5) . . . . ?
C19A C20A C21A C22A 174.1(3) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C20A C21A C22A C23A 2.2(5) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C21A C22A C23A C24A 1.2(5) . . . . ?
C20 N4 C24 C23 -1.2(4) . . . . ?
C20 N4 C24 C25 178.9(2) . . . . ?
C22 C23 C24 N4 0.9(5) . . . . ?
C22 C23 C24 C25 -179.1(3) . . . . ?
C20A N4A C24A C23A 4.0(4) . . . . ?
Zn2 N4A C24A C23A -158.0(2) . . . . ?
C20A N4A C24A C25A -173.2(3) . . . . ?
Zn2 N4A C24A C25A 24.9(4) . . . . ?
C22A C23A C24A N4A -4.3(5) . . . . ?
C22A C23A C24A C25A 172.7(3) . . . . ?
N4 C24 C25 C30 27.7(4) . . . . ?
C23 C24 C25 C30 -152.3(3) . . . . ?
N4 C24 C25 C26 -152.3(3) . . . . ?
C23 C24 C25 C26 27.7(5) . . . . ?
N4A C24A C25A C30A 39.4(4) . . . . ?
C23A C24A C25A C30A -137.8(3) . . . . ?
N4A C24A C25A C26A -143.9(3) . . . . ?
C23A C24A C25A C26A 39.0(4) . . . . ?
C30 C25 C26 C27 -0.2(5) . . . . ?
C24 C25 C26 C27 179.8(3) . . . . ?
C30A C25A C26A C27A 0.9(5) . . . . ?
C24A C25A C26A C27A -175.9(3) . . . . ?
C25 C26 C27 C28 0.5(5) . . . . ?
C25A C26A C27A C28A -1.4(6) . . . . ?
C26 C27 C28 C29 -0.5(5) . . . . ?
C26A C27A C28A C29A 1.1(6) . . . . ?
C27 C28 C29 C30 0.1(5) . . . . ?
C27A C28A C29A C30A -0.4(5) . . . . ?
C28 C29 C30 C25 0.2(5) . . . . ?
C26 C25 C30 C29 -0.2(5) . . . . ?
C24 C25 C30 C29 179.8(3) . . . . ?
C28A C29A C30A C25A 0.0(5) . . . . ?
C26A C25A C30A C29A -0.2(5) . . . . ?
C24A C25A C30A C29A 176.6(3) . . . . ?
Zn1 O1 C31 C39 179.0(2) . . . . ?
Zn1 O1 C31 C32 -0.8(3) . . . . ?
Zn2 O1A C31A C39A -177.7(2) . . . . ?
Zn2 O1A C31A C32A 4.8(3) . . . . ?
Zn1 O2 C32 C33 -179.8(2) . . . . ?
Zn1 O2 C32 C31 0.7(3) . . . . ?
O1 C31 C32 O2 0.0(4) . . . . ?
C39 C31 C32 O2 -179.8(3) . . . . ?
O1 C31 C32 C33 -179.6(2) . . . . ?
C39 C31 C32 C33 0.6(4) . . . . ?
Zn2 O2A C32A C33A 178.4(2) . . . . ?
Zn2 O2A C32A C31A -2.1(3) . . . . ?
O1A C31A C32A O2A -1.6(4) . . . . ?
C39A C31A C32A O2A -179.2(3) . . . . ?
O1A C31A C32A C33A 177.9(2) . . . . ?
C39A C31A C32A C33A 0.3(4) . . . . ?
O2 C32 C33 C38 -179.4(3) . . . . ?
C31 C32 C33 C38 0.1(4) . . . . ?
O2 C32 C33 C34 1.0(5) . . . . ?
C31 C32 C33 C34 -179.5(3) . . . . ?
O2A C32A C33A C38A -177.9(3) . . . . ?
C31A C32A C33A C38A 2.6(4) . . . . ?
O2A C32A C33A C34A 1.6(5) . . . . ?
C31A C32A C33A C34A -177.9(3) . . . . ?
C38 C33 C34 C35 -0.5(4) . . . . ?
C32 C33 C34 C35 179.1(3) . . . . ?
C38A C33A C34A C35A 1.1(4) . . . . ?
C32A C33A C34A C35A -178.4(3) . . . . ?
C33 C34 C35 C36 0.2(5) . . . . ?
C33A C34A C35A C36A 1.0(5) . . . . ?
C34 C35 C36 C37 0.0(5) . . . . ?
C34A C35A C36A C37A -2.1(5) . . . . ?
C35 C36 C37 C38 0.2(5) . . . . ?
C35A C36A C37A C38A 1.0(5) . . . . ?
C39 O3 C38 C33 0.6(4) . . . . ?
C39 O3 C38 C37 178.9(3) . . . . ?
C34 C33 C38 O3 178.9(3) . . . . ?
C32 C33 C38 O3 -0.7(4) . . . . ?
C34 C33 C38 C37 0.6(5) . . . . ?
C32 C33 C38 C37 -179.0(3) . . . . ?
C36 C37 C38 O3 -178.8(3) . . . . ?
C36 C37 C38 C33 -0.5(5) . . . . ?
C39A O3A C38A C37A 179.5(3) . . . . ?
C39A O3A C38A C33A -0.7(4) . . . . ?
C36A C37A C38A O3A -179.0(3) . . . . ?
C36A C37A C38A C33A 1.2(5) . . . . ?
C34A C33A C38A O3A 178.0(3) . . . . ?
C32A C33A C38A O3A -2.5(4) . . . . ?
C34A C33A C38A C37A -2.2(5) . . . . ?
C32A C33A C38A C37A 177.3(3) . . . . ?
O1 C31 C39 O3 179.4(2) . . . . ?
C32 C31 C39 O3 -0.8(4) . . . . ?
O1 C31 C39 C40 0.4(5) . . . . ?
C32 C31 C39 C40 -179.8(3) . . . . ?
C38 O3 C39 C31 0.2(4) . . . . ?
C38 O3 C39 C40 179.4(2) . . . . ?
C38A O3A C39A C31A 3.8(4) . . . . ?
C38A O3A C39A C40A -175.3(2) . . . . ?
O1A C31A C39A O3A 179.1(2) . . . . ?
C32A C31A C39A O3A -3.5(4) . . . . ?
O1A C31A C39A C40A -2.0(5) . . . . ?
C32A C31A C39A C40A 175.4(3) . . . . ?
C31 C39 C40 C45 -12.2(5) . . . . ?
O3 C39 C40 C45 168.7(3) . . . . ?
C31 C39 C40 C41 167.7(3) . . . . ?
O3 C39 C40 C41 -11.4(4) . . . . ?
O3A C39A C40A C45A -175.3(3) . . . . ?
C31A C39A C40A C45A 5.7(5) . . . . ?
O3A C39A C40A C41A 6.0(4) . . . . ?
C31A C39A C40A C41A -173.0(3) . . . . ?
C45 C40 C41 C42 -0.9(5) . . . . ?
C39 C40 C41 C42 179.2(3) . . . . ?
C45A C40A C41A C42A -0.6(5) . . . . ?
C39A C40A C41A C42A 178.1(3) . . . . ?
C40 C41 C42 C43 0.5(5) . . . . ?
C40A C41A C42A C43A 0.0(5) . . . . ?
C41 C42 C43 C44 0.0(5) . . . . ?
C41A C42A C43A C44A 0.5(6) . . . . ?
C42 C43 C44 C45 0.0(6) . . . . ?
C42A C43A C44A C45A -0.4(6) . . . . ?
C43 C44 C45 C40 -0.5(6) . . . . ?
C41 C40 C45 C44 0.9(5) . . . . ?
C39 C40 C45 C44 -179.2(3) . . . . ?
C43A C44A C45A C40A -0.3(6) . . . . ?
C41A C40A C45A C44A 0.8(5) . . . . ?
C39A C40A C45A C44A -177.9(3) . . . . ?
