#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:21:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179478 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/75/4337586.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_4337586
loop_
_publ_author_name
'Brahma, Sanfaori'
'Ikbal, Sk Asif'
'Rath, Sankar Prasad'
_publ_section_title
;
 Synthesis, structure, and properties of a series of chiral
 tweezer-diamine complexes consisting of an achiral zinc(II) bisporphyrin
 host and chiral diamine guest: induction and rationalization of
 supramolecular chirality.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              49
_journal_page_last               62
_journal_paper_doi               10.1021/ic401091r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C92 H96 Cl6 N10 O Zn2'
_chemical_formula_weight         1701.23
_chemical_name_common            Zn2DPO.DPEA
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 101.694(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.188(5)
_cell_length_b                   14.481(3)
_cell_length_c                   23.119(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.9
_cell_volume                     8258(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.1308
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23064
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.8843
_exptl_absorpt_correction_T_min  0.8186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.881
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         15953
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0785
_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)+(0.0948P)²+4.0131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.2128
_reflns_number_gt                9613
_reflns_number_total             15953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401091r_si_003.cif
_cod_data_source_block           29decc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        8257(3)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4337586
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Zn1 Zn 0.09459(3) 0.03680(6) -0.38526(4) 0.0272(3) Uani 1 1 d .
Zn2 Zn -0.08368(3) -1.03498(6) -1.10903(4) 0.0271(3) Uani 1 1 d .
O1 O 0.0000 0.3684(6) -0.5000 0.029(2) Uani 1 2 d S
O2 O 0.0000 -1.3712(6) -1.0000 0.030(2) Uani 1 2 d S
N1 N 0.0272(3) 0.1081(5) -0.3736(3) 0.0280(18) Uani 1 1 d .
N2 N 0.0745(2) -0.0687(5) -0.3340(3) 0.0281(18) Uani 1 1 d .
N3 N 0.1693(2) -0.0240(5) -0.3780(3) 0.0280(17) Uani 1 1 d .
N4 N 0.1241(3) 0.1592(5) -0.4103(4) 0.0319(19) Uani 1 1 d .
N5 N 0.0574(3) -0.0143(5) -0.4743(4) 0.037(2) Uani 1 1 d .
H5A H 0.0354 0.0312 -0.4940 0.045 Uiso 1 1 calc R
H5C H 0.0845 -0.0250 -0.4948 0.045 Uiso 1 1 calc R
N1A N -0.1164(3) -1.1608(5) -1.0893(4) 0.0315(19) Uani 1 1 d .
N2A N -0.1597(2) -0.9760(6) -1.1185(4) 0.0312(19) Uani 1 1 d .
N3A N -0.0625(2) -0.9274(5) -1.1593(3) 0.0283(18) Uani 1 1 d .
N4A N -0.0166(2) -1.1078(5) -1.1212(3) 0.0238(17) Uani 1 1 d .
N5A N -0.0583(3) -0.9950(5) -1.0142(3) 0.0297(18) Uani 1 1 d .
H5AA H -0.0898 -0.9926 -0.9999 0.036 Uiso 1 1 calc R
H5AC H -0.0392 -1.0448 -0.9960 0.036 Uiso 1 1 calc R
C1 C 0.0127(3) 0.1975(6) -0.3893(4) 0.027(2) Uani 1 1 d .
C2 C -0.0441(3) 0.2101(6) -0.3879(4) 0.030(2) Uani 1 1 d .
C3 C -0.0626(3) 0.1321(7) -0.3669(4) 0.030(2) Uani 1 1 d .
C4 C -0.0164(3) 0.0678(7) -0.3578(5) 0.034(2) Uani 1 1 d .
C5 C -0.0165(3) -0.0184(7) -0.3301(4) 0.030(2) Uani 1 1 d .
H5B H -0.0492 -0.0362 -0.3187 0.036 Uiso 1 1 calc R
C6 C 0.0258(3) -0.0791(7) -0.3179(4) 0.031(2) Uani 1 1 d .
C7 C 0.0248(3) -0.1659(7) -0.2866(4) 0.030(2) Uani 1 1 d .
C8 C 0.0738(3) -0.2091(6) -0.2853(4) 0.030(2) Uani 1 1 d .
C9 C 0.1039(3) -0.1477(6) -0.3157(4) 0.029(2) Uani 1 1 d .
C10 C 0.1549(3) -0.1643(7) -0.3269(4) 0.035(2) Uani 1 1 d .
H10A H 0.1712 -0.2213 -0.3127 0.042 Uiso 1 1 calc R
C11 C 0.1851(3) -0.1080(7) -0.3561(5) 0.035(2) Uani 1 1 d .
C12 C 0.2384(3) -0.1307(7) -0.3664(5) 0.038(2) Uani 1 1 d .
C13 C 0.2558(3) -0.0544(7) -0.3933(5) 0.040(3) Uani 1 1 d .
C14 C 0.2116(3) 0.0116(6) -0.4006(5) 0.036(2) Uani 1 1 d .
C15 C 0.2129(4) 0.1019(7) -0.4213(5) 0.043(3) Uani 1 1 d .
H15A H 0.2441 0.1177 -0.4365 0.052 Uiso 1 1 calc R
C16 C 0.1754(3) 0.1711(7) -0.4228(5) 0.036(2) Uani 1 1 d .
C17 C 0.1843(4) 0.2655(7) -0.4362(5) 0.040(3) Uani 1 1 d .
C18 C 0.1409(3) 0.3141(7) -0.4262(5) 0.036(3) Uani 1 1 d .
C19 C 0.1018(3) 0.2473(7) -0.4122(4) 0.026(2) Uani 1 1 d .
C20 C 0.0491(3) 0.2644(6) -0.4031(4) 0.025(2) Uani 1 1 d .
C21 C -0.0803(3) 0.2920(7) -0.4070(5) 0.035(2) Uani 1 1 d .
H21A H -0.1173 0.2774 -0.4028 0.052 Uiso 1 1 calc R
H21B H -0.0802 0.3065 -0.4484 0.052 Uiso 1 1 calc R
H21C H -0.0669 0.3454 -0.3822 0.052 Uiso 1 1 calc R
C22 C -0.1172(3) 0.1083(7) -0.3587(5) 0.039(3) Uani 1 1 d .
H22A H -0.1351 0.1652 -0.3485 0.046 Uiso 1 1 calc R
H22B H -0.1139 0.0655 -0.3247 0.046 Uiso 1 1 calc R
C23 C -0.1523(4) 0.0652(9) -0.4104(6) 0.064(4) Uani 1 1 d .
H23A H -0.1884 0.0547 -0.4021 0.095 Uiso 1 1 calc R
H23B H -0.1365 0.0061 -0.4190 0.095 Uiso 1 1 calc R
H23C H -0.1551 0.1062 -0.4447 0.095 Uiso 1 1 calc R
C24 C -0.0231(4) -0.1995(7) -0.2617(4) 0.035(2) Uani 1 1 d .
H24A H -0.0096 -0.2437 -0.2295 0.042 Uiso 1 1 calc R
H24B H -0.0386 -0.1461 -0.2442 0.042 Uiso 1 1 calc R
C25 C -0.0676(4) -0.2450(9) -0.3051(5) 0.049(3) Uani 1 1 d .
H25A H -0.0954 -0.2678 -0.2844 0.074 Uiso 1 1 calc R
H25B H -0.0528 -0.2969 -0.3239 0.074 Uiso 1 1 calc R
H25C H -0.0839 -0.2002 -0.3353 0.074 Uiso 1 1 calc R
C26 C 0.0924(4) -0.2985(8) -0.2580(5) 0.042(3) Uani 1 1 d .
H26A H 0.0646 -0.3240 -0.2385 0.063 Uiso 1 1 calc R
H26B H 0.1261 -0.2895 -0.2288 0.063 Uiso 1 1 calc R
H26C H 0.0989 -0.3415 -0.2886 0.063 Uiso 1 1 calc R
C27 C 0.2688(4) -0.2170(8) -0.3480(7) 0.067(4) Uani 1 1 d .
H27A H 0.3055 -0.2118 -0.3559 0.101 Uiso 1 1 calc R
H27B H 0.2500 -0.2691 -0.3704 0.101 Uiso 1 1 calc R
H27C H 0.2709 -0.2272 -0.3057 0.101 Uiso 1 1 calc R
C28 C 0.3105(4) -0.0357(10) -0.4090(6) 0.063(4) Uani 1 1 d .
H28A H 0.3053 0.0026 -0.4451 0.076 Uiso 1 1 calc R
H28B H 0.3271 -0.0949 -0.4173 0.076 Uiso 1 1 calc R
C29 C 0.3486(4) 0.0143(10) -0.3586(7) 0.081(5) Uani 1 1 d .
H29A H 0.3853 0.0156 -0.3667 0.121 Uiso 1 1 calc R
H29B H 0.3490 -0.0185 -0.3214 0.121 Uiso 1 1 calc R
H29C H 0.3357 0.0776 -0.3554 0.121 Uiso 1 1 calc R
C30 C 0.2351(3) 0.3015(8) -0.4536(6) 0.055(4) Uani 1 1 d .
H30A H 0.2495 0.2540 -0.4771 0.067 Uiso 1 1 calc R
H30B H 0.2262 0.3571 -0.4786 0.067 Uiso 1 1 calc R
C31 C 0.2769(5) 0.3250(11) -0.4015(7) 0.082(5) Uani 1 1 d .
H31A H 0.3091 0.3485 -0.4143 0.123 Uiso 1 1 calc R
H31B H 0.2865 0.2698 -0.3772 0.123 Uiso 1 1 calc R
H31C H 0.2629 0.3725 -0.3783 0.123 Uiso 1 1 calc R
C32 C 0.1361(4) 0.4191(8) -0.4310(6) 0.045(3) Uani 1 1 d .
H32A H 0.1701 0.4450 -0.4380 0.068 Uiso 1 1 calc R
H32B H 0.1285 0.4442 -0.3941 0.068 Uiso 1 1 calc R
H32C H 0.1065 0.4355 -0.4639 0.068 Uiso 1 1 calc R
C33 C 0.0320(3) 0.3621(6) -0.3977(4) 0.026(2) Uani 1 1 d .
C34 C 0.0385(4) 0.4024(7) -0.3437(5) 0.040(3) Uani 1 1 d .
H34A H 0.0564 0.3693 -0.3098 0.048 Uiso 1 1 calc R
C35 C 0.0193(4) 0.4917(7) -0.3369(5) 0.040(3) Uani 1 1 d .
H35A H 0.0247 0.5187 -0.2987 0.047 Uiso 1 1 calc R
C36 C -0.0069(3) 0.5398(8) -0.3842(5) 0.039(2) Uani 1 1 d .
H36A H -0.0204 0.6001 -0.3794 0.047 Uiso 1 1 calc R
C37 C -0.0140(3) 0.5005(6) -0.4395(5) 0.031(2) Uani 1 1 d .
H37A H -0.0327 0.5335 -0.4730 0.038 Uiso 1 1 calc R
C38 C 0.0060(3) 0.4135(6) -0.4465(4) 0.022(2) Uani 1 1 d .
C39 C 0.0250(3) -0.0998(6) -0.4750(4) 0.0310(19) Uani 1 1 d .
H39A H 0.0123 -0.1029 -0.4368 0.037 Uiso 1 1 calc R
C40 C 0.0600(3) -0.1836(6) -0.4784(5) 0.033(2) Uani 1 1 d .
C41 C 0.0879(3) -0.1925(7) -0.5240(5) 0.038(2) Uani 1 1 d .
H41A H 0.0854 -0.1451 -0.5528 0.046 Uiso 1 1 calc R
C42 C 0.1193(4) -0.2699(8) -0.5278(5) 0.048(3) Uani 1 1 d .
H42A H 0.1380 -0.2756 -0.5594 0.057 Uiso 1 1 calc R
C43 C 0.1236(4) -0.3393(8) -0.4855(5) 0.043(3) Uani 1 1 d .
H43A H 0.1461 -0.3914 -0.4870 0.052 Uiso 1 1 calc R
C44 C 0.0940(4) -0.3306(8) -0.4411(5) 0.047(3) Uani 1 1 d .
H44A H 0.0955 -0.3783 -0.4126 0.056 Uiso 1 1 calc R
C45 C 0.0630(3) -0.2549(7) -0.4380(5) 0.036(2) Uani 1 1 d .
H45A H 0.0430 -0.2507 -0.4074 0.043 Uiso 1 1 calc R
C1A C -0.0947(3) -1.2484(6) -1.0884(4) 0.028(2) Uani 1 1 d .
C2A C -0.1335(3) -1.3143(7) -1.0740(4) 0.032(2) Uani 1 1 d .
C3A C -0.1776(3) -1.2661(7) -1.0650(5) 0.036(3) Uani 1 1 d .
C4A C -0.1665(3) -1.1689(6) -1.0756(4) 0.031(2) Uani 1 1 d .
C5A C -0.2041(3) -1.0990(7) -1.0766(4) 0.034(2) Uani 1 1 d .
H5AB H -0.2353 -1.1137 -1.0613 0.041 Uiso 1 1 calc R
C6A C -0.2012(3) -1.0096(6) -1.0977(5) 0.035(2) Uani 1 1 d .
C7A C -0.2451(3) -0.9432(7) -1.1043(5) 0.042(3) Uani 1 1 d .
C8A C -0.2285(3) -0.8701(7) -1.1322(6) 0.046(3) Uani 1 1 d .
C9A C -0.1755(3) -0.8883(7) -1.1415(4) 0.037(2) Uani 1 1 d .
C10A C -0.1446(3) -0.8341(7) -1.1706(4) 0.032(2) Uani 1 1 d .
H10B H -0.1601 -0.7766 -1.1849 0.039 Uiso 1 1 calc R
C11A C -0.0924(3) -0.8528(7) -1.1819(4) 0.030(2) Uani 1 1 d .
C12A C -0.0617(3) -0.7936(6) -1.2119(4) 0.030(2) Uani 1 1 d .
C13A C -0.0123(3) -0.8325(6) -1.2088(4) 0.029(2) Uani 1 1 d .
C14A C -0.0141(3) -0.9182(6) -1.1771(4) 0.028(2) Uani 1 1 d .
C15A C 0.0278(3) -0.9826(6) -1.1639(4) 0.025(2) Uani 1 1 d .
H15B H 0.0611 -0.9646 -1.1740 0.030 Uiso 1 1 calc R
C16A C 0.0276(3) -1.0694(6) -1.1382(4) 0.023(2) Uani 1 1 d .
C17A C 0.0710(3) -1.1330(7) -1.1293(4) 0.030(2) Uani 1 1 d .
C18A C 0.0526(3) -1.2141(7) -1.1108(4) 0.028(2) Uani 1 1 d .
C19A C -0.0047(3) -1.1990(6) -1.1077(4) 0.023(2) Uani 1 1 d .
C20A C -0.0419(3) -1.2649(6) -1.0971(4) 0.0225(19) Uani 1 1 d .
C21A C -0.1305(3) -1.4170(7) -1.0710(5) 0.037(3) Uani 1 1 d .
H21D H -0.1658 -1.4418 -1.0670 0.055 Uiso 1 1 calc R
H21E H -0.1028 -1.4356 -1.0369 0.055 Uiso 1 1 calc R
H21F H -0.1211 -1.4410 -1.1073 0.055 Uiso 1 1 calc R
C22A C -0.2277(3) -1.3021(8) -1.0481(5) 0.047(3) Uani 1 1 d .
H22C H -0.2192 -1.3598 -1.0251 0.056 Uiso 1 1 calc R
H22D H -0.2413 -1.2563 -1.0228 0.056 Uiso 1 1 calc R
C23A C -0.2694(4) -1.3205(10) -1.1002(5) 0.058(3) Uani 1 1 d .
H23D H -0.3000 -1.3519 -1.0885 0.087 Uiso 1 1 calc R
H23E H -0.2545 -1.3598 -1.1275 0.087 Uiso 1 1 calc R
H23F H -0.2818 -1.2620 -1.1197 0.087 Uiso 1 1 calc R
C24A C -0.2994(3) -0.9611(8) -1.0889(5) 0.048(3) Uani 1 1 d .
H24C H -0.3155 -0.9014 -1.0806 0.057 Uiso 1 1 calc R
H24D H -0.2941 -0.9986 -1.0524 0.057 Uiso 1 1 calc R
C25A C -0.3393(4) -1.0110(9) -1.1374(6) 0.066(4) Uani 1 1 d .
H25D H -0.3747 -1.0155 -1.1261 0.100 Uiso 1 1 calc R
H25E H -0.3257 -1.0732 -1.1428 0.100 Uiso 1 1 calc R
H25F H -0.3432 -0.9765 -1.1745 0.100 Uiso 1 1 calc R
C26A C -0.2585(4) -0.7797(8) -1.1498(6) 0.057(3) Uani 1 1 d .
H26D H -0.2940 -0.7818 -1.1387 0.085 Uiso 1 1 calc R
H26E H -0.2633 -0.7710 -1.1926 0.085 Uiso 1 1 calc R
H26F H -0.2373 -0.7283 -1.1294 0.085 Uiso 1 1 calc R
C27A C -0.0819(4) -0.7026(7) -1.2405(5) 0.042(3) Uani 1 1 d .
H27D H -0.0538 -0.6752 -1.2589 0.063 Uiso 1 1 calc R
H27E H -0.0902 -0.6605 -1.2103 0.063 Uiso 1 1 calc R
H27F H -0.1147 -0.7133 -1.2706 0.063 Uiso 1 1 calc R
C28A C 0.0337(3) -0.8018(7) -1.2362(5) 0.037(2) Uani 1 1 d .
H28C H 0.0190 -0.7637 -1.2714 0.044 Uiso 1 1 calc R
H28D H 0.0507 -0.8570 -1.2500 0.044 Uiso 1 1 calc R
C29A C 0.0766(4) -0.7473(9) -1.1960(5) 0.052(3) Uani 1 1 d .
H29D H 0.1055 -0.7310 -1.2169 0.078 Uiso 1 1 calc R
H29E H 0.0918 -0.7845 -1.1611 0.078 Uiso 1 1 calc R
H29F H 0.0606 -0.6908 -1.1836 0.078 Uiso 1 1 calc R
C30A C 0.1268(3) -1.1128(7) -1.1414(5) 0.034(2) Uani 1 1 d .
H30C H 0.1234 -1.0708 -1.1757 0.041 Uiso 1 1 calc R
H30D H 0.1436 -1.1709 -1.1512 0.041 Uiso 1 1 calc R
C31A C 0.1633(4) -1.0681(9) -1.0875(5) 0.049(3) Uani 1 1 d .
H31D H 0.1999 -1.0602 -1.0951 0.073 Uiso 1 1 calc R
H31E H 0.1648 -1.1078 -1.0529 0.073 Uiso 1 1 calc R
H31F H 0.1485 -1.0076 -1.0800 0.073 Uiso 1 1 calc R
C32A C 0.0877(3) -1.2965(7) -1.0914(5) 0.037(3) Uani 1 1 d .
H32D H 0.1252 -1.2825 -1.0939 0.056 Uiso 1 1 calc R
H32E H 0.0747 -1.3491 -1.1171 0.056 Uiso 1 1 calc R
H32F H 0.0861 -1.3119 -1.0505 0.056 Uiso 1 1 calc R
C33A C -0.0255(3) -1.3652(7) -1.1026(5) 0.031(2) Uani 1 1 d .
C34A C -0.0311(4) -1.4033(7) -1.1569(5) 0.035(2) Uani 1 1 d .
H34B H -0.0477 -1.3683 -1.1905 0.042 Uiso 1 1 calc R
C35A C -0.0129(4) -1.4932(7) -1.1650(6) 0.047(3) Uani 1 1 d .
H35B H -0.0170 -1.5197 -1.2033 0.056 Uiso 1 1 calc R
C36A C 0.0110(4) -1.5417(9) -1.1149(5) 0.044(3) Uani 1 1 d .
H36B H 0.0242 -1.6021 -1.1196 0.052 Uiso 1 1 calc R
C37A C 0.0169(3) -1.5068(7) -1.0582(5) 0.035(2) Uani 1 1 d .
H37B H 0.0343 -1.5411 -1.0247 0.042 Uiso 1 1 calc R
C38A C -0.0045(3) -1.4173(7) -1.0526(5) 0.030(2) Uani 1 1 d .
C39A C -0.0264(3) -0.9117(5) -0.9892(4) 0.0286(18) Uani 1 1 d .
H39B H -0.0179 -0.9175 -0.9452 0.034 Uiso 1 1 calc R
C40A C -0.0618(3) -0.8252(6) -1.0056(4) 0.027(2) Uani 1 1 d .
C41A C -0.0579(3) -0.7663(6) -1.0513(4) 0.031(2) Uani 1 1 d .
H41B H -0.0326 -0.7787 -1.0756 0.038 Uiso 1 1 calc R
C42A C -0.0908(4) -0.6894(7) -1.0618(5) 0.039(3) Uani 1 1 d .
H42B H -0.0881 -0.6502 -1.0940 0.047 Uiso 1 1 calc R
C43A C -0.1268(4) -0.6682(7) -1.0278(5) 0.043(3) Uani 1 1 d .
H43B H -0.1487 -0.6144 -1.0355 0.052 Uiso 1 1 calc R
C44A C -0.1311(4) -0.7263(8) -0.9816(6) 0.049(3) Uani 1 1 d .
H44B H -0.1564 -0.7130 -0.9574 0.059 Uiso 1 1 calc R
C45A C -0.0984(3) -0.8041(8) -0.9704(5) 0.041(3) Uani 1 1 d .
H45B H -0.1012 -0.8433 -0.9382 0.050 Uiso 1 1 calc R
C1S C 0.2643(5) -0.5509(12) -0.2472(7) 0.080(5) Uani 1 1 d .
H1SA H 0.2668 -0.5309 -0.2054 0.096 Uiso 1 1 calc R
Cl1 Cl 0.32828(15) -0.5916(3) -0.2552(2) 0.0979(14) Uani 1 1 d .
Cl2 Cl 0.21625(16) -0.6368(3) -0.2630(2) 0.0996(14) Uani 1 1 d .
Cl3 Cl 0.24626(17) -0.4553(4) -0.29342(19) 0.1008(13) Uani 1 1 d .
C2S C 0.2550(5) -1.4504(13) -0.7501(6) 0.077(4) Uani 1 1 d .
H2SA H 0.2571 -1.4712 -0.7084 0.092 Uiso 1 1 calc R
Cl4 Cl 0.31877(15) -1.4084(4) -0.7556(2) 0.1127(17) Uani 1 1 d .
Cl5 Cl 0.20613(16) -1.3614(3) -0.7649(2) 0.0957(14) Uani 1 1 d .
Cl6 Cl 0.23552(19) -1.5437(4) -0.7956(2) 0.1110(15) Uani 1 1 d .
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'
Zn Zn 0.2839 1.4301 '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'
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
N1 Zn1 N4 87.7(3) . .
N1 Zn1 N3 167.0(3) . .
N4 Zn1 N3 90.9(3) . .
N1 Zn1 N2 89.5(3) . .
N4 Zn1 N2 161.7(3) . .
N3 Zn1 N2 87.9(3) . .
N1 Zn1 N5 94.9(3) . .
N4 Zn1 N5 97.8(3) . .
N3 Zn1 N5 98.1(3) . .
N2 Zn1 N5 100.4(3) . .
N4A Zn2 N2A 164.9(3) . .
N4A Zn2 N3A 89.8(3) . .
N2A Zn2 N3A 88.2(3) . .
N4A Zn2 N1A 87.4(3) . .
N2A Zn2 N1A 89.1(3) . .
N3A Zn2 N1A 159.1(3) . .
N4A Zn2 N5A 100.8(3) . .
N2A Zn2 N5A 94.1(3) . .
N3A Zn2 N5A 107.5(3) . .
N1A Zn2 N5A 93.4(3) . .
C38 O1 C38 123.5(10) . 2_554
C38A O2 C38A 121.8(10) . 2_553
C4 N1 C1 106.8(7) . .
C4 N1 Zn1 123.8(6) . .
C1 N1 Zn1 128.5(5) . .
C6 N2 C9 106.4(7) . .
C6 N2 Zn1 125.5(6) . .
C9 N2 Zn1 127.7(5) . .
C11 N3 C14 106.7(7) . .
C11 N3 Zn1 127.9(6) . .
C14 N3 Zn1 125.1(6) . .
C16 N4 C19 105.5(7) . .
C16 N4 Zn1 124.8(6) . .
C19 N4 Zn1 129.3(6) . .
C39 N5 Zn1 114.7(6) . .
C39 N5 H5A 108.6 . .
Zn1 N5 H5A 108.6 . .
C39 N5 H5C 108.6 . .
Zn1 N5 H5C 108.6 . .
H5A N5 H5C 107.6 . .
C4A N1A C1A 107.4(7) . .
C4A N1A Zn2 123.4(6) . .
C1A N1A Zn2 129.2(6) . .
C6A N2A C9A 106.6(7) . .
C6A N2A Zn2 126.2(6) . .
C9A N2A Zn2 126.8(6) . .
C11A N3A C14A 105.4(8) . .
C11A N3A Zn2 128.7(6) . .
C14A N3A Zn2 125.8(6) . .
C16A N4A C19A 107.5(7) . .
C16A N4A Zn2 124.6(6) . .
C19A N4A Zn2 127.5(6) . .
C39A N5A Zn2 127.8(6) . .
C39A N5A H5AA 105.4 . .
Zn2 N5A H5AA 105.4 . .
C39A N5A H5AC 105.4 . .
Zn2 N5A H5AC 105.4 . .
H5AA N5A H5AC 106.0 . .
N1 C1 C20 123.7(7) . .
N1 C1 C2 108.9(7) . .
C20 C1 C2 127.4(8) . .
C3 C2 C1 108.4(8) . .
C3 C2 C21 122.2(7) . .
C1 C2 C21 129.4(8) . .
C2 C3 C22 130.1(8) . .
C2 C3 C4 105.2(7) . .
C22 C3 C4 124.6(9) . .
N1 C4 C5 125.6(8) . .
N1 C4 C3 110.4(8) . .
C5 C4 C3 123.6(8) . .
C6 C5 C4 126.3(8) . .
C6 C5 H5B 116.9 . .
C4 C5 H5B 116.9 . .
N2 C6 C5 125.6(9) . .
N2 C6 C7 109.9(8) . .
C5 C6 C7 124.5(8) . .
C8 C7 C6 107.2(7) . .
C8 C7 C24 128.6(9) . .
C6 C7 C24 124.2(8) . .
C7 C8 C9 105.5(8) . .
C7 C8 C26 127.8(9) . .
C9 C8 C26 126.8(8) . .
N2 C9 C10 123.2(8) . .
N2 C9 C8 111.0(7) . .
C10 C9 C8 125.8(8) . .
C11 C10 C9 127.9(9) . .
C11 C10 H10A 116.1 . .
C9 C10 H10A 116.1 . .
N3 C11 C10 124.5(8) . .
N3 C11 C12 110.9(8) . .
C10 C11 C12 124.6(9) . .
C13 C12 C11 106.3(7) . .
C13 C12 C27 127.7(8) . .
C11 C12 C27 125.9(9) . .
C12 C13 C14 105.9(7) . .
C12 C13 C28 129.4(9) . .
C14 C13 C28 124.5(9) . .
N3 C14 C15 123.7(8) . .
N3 C14 C13 110.1(8) . .
C15 C14 C13 125.9(8) . .
C16 C15 C14 128.9(9) . .
C16 C15 H15A 115.5 . .
C14 C15 H15A 115.5 . .
C15 C16 N4 124.6(9) . .
C15 C16 C17 124.4(8) . .
N4 C16 C17 110.9(8) . .
C18 C17 C16 106.9(9) . .
C18 C17 C30 128.4(10) . .
C16 C17 C30 124.5(8) . .
C17 C18 C19 107.2(9) . .
C17 C18 C32 123.9(9) . .
C19 C18 C32 128.8(8) . .
N4 C19 C20 123.0(8) . .
N4 C19 C18 109.1(7) . .
C20 C19 C18 127.9(8) . .
C19 C20 C1 126.0(8) . .
C19 C20 C33 118.5(8) . .
C1 C20 C33 114.8(7) . .
C2 C21 H21A 109.5 . .
C2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C3 C22 C23 114.6(9) . .
C3 C22 H22A 108.6 . .
C23 C22 H22A 108.6 . .
C3 C22 H22B 108.6 . .
C23 C22 H22B 108.6 . .
H22A C22 H22B 107.6 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 C7 115.7(8) . .
C25 C24 H24A 108.4 . .
C7 C24 H24A 108.4 . .
C25 C24 H24B 108.4 . .
C7 C24 H24B 108.4 . .
H24A C24 H24B 107.4 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C8 C26 H26A 109.5 . .
C8 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C8 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C12 C27 H27A 109.5 . .
C12 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C12 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C13 C28 C29 111.3(10) . .
C13 C28 H28A 109.4 . .
C29 C28 H28A 109.4 . .
C13 C28 H28B 109.4 . .
C29 C28 H28B 109.4 . .
H28A C28 H28B 108.0 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 C17 111.5(11) . .
C31 C30 H30A 109.3 . .
C17 C30 H30A 109.3 . .
C31 C30 H30B 109.3 . .
C17 C30 H30B 109.3 . .
H30A C30 H30B 108.0 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C18 C32 H32A 109.5 . .
C18 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C18 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 C38 117.5(9) . .
C34 C33 C20 120.0(9) . .
C38 C33 C20 122.3(8) . .
C33 C34 C35 121.3(10) . .
C33 C34 H34A 119.4 . .
C35 C34 H34A 119.4 . .
C36 C35 C34 120.6(11) . .
C36 C35 H35A 119.7 . .
C34 C35 H35A 119.7 . .
C35 C36 C37 119.2(11) . .
C35 C36 H36A 120.4 . .
C37 C36 H36A 120.4 . .
C38 C37 C36 120.4(10) . .
C38 C37 H37A 119.8 . .
C36 C37 H37A 119.8 . .
C37 C38 O1 124.2(9) . .
C37 C38 C33 120.9(9) . .
O1 C38 C33 114.8(8) . .
N5 C39 C40 110.2(6) . .
N5 C39 C39 112.1(6) . 2_554
C40 C39 C39 111.2(6) . 2_554
N5 C39 H39A 107.7 . .
C40 C39 H39A 107.7 . .
C39 C39 H39A 107.7 2_554 .
C45 C40 C41 118.6(9) . .
C45 C40 C39 121.1(9) . .
C41 C40 C39 120.3(9) . .
C40 C41 C42 120.5(10) . .
C40 C41 H41A 119.8 . .
C42 C41 H41A 119.8 . .
C41 C42 C43 120.2(10) . .
C41 C42 H42A 119.9 . .
C43 C42 H42A 119.9 . .
C42 C43 C44 118.5(10) . .
C42 C43 H43A 120.7 . .
C44 C43 H43A 120.7 . .
C45 C44 C43 120.8(11) . .
C45 C44 H44A 119.6 . .
C43 C44 H44A 119.6 . .
C44 C45 C40 121.4(10) . .
C44 C45 H45A 119.3 . .
C40 C45 H45A 119.3 . .
N1A C1A C20A 122.6(8) . .
N1A C1A C2A 108.9(7) . .
C20A C1A C2A 128.4(8) . .
C3A C2A C1A 107.8(9) . .
C3A C2A C21A 122.6(8) . .
C1A C2A C21A 129.5(8) . .
C2A C3A C4A 106.1(8) . .
C2A C3A C22A 128.4(9) . .
C4A C3A C22A 125.5(9) . .
N1A C4A C5A 126.4(9) . .
N1A C4A C3A 109.7(8) . .
C5A C4A C3A 123.6(8) . .
C4A C5A C6A 127.1(8) . .
C4A C5A H5AB 116.4 . .
C6A C5A H5AB 116.4 . .
N2A C6A C5A 124.7(8) . .
N2A C6A C7A 111.0(8) . .
C5A C6A C7A 124.2(9) . .
C8A C7A C6A 105.5(8) . .
C8A C7A C24A 129.3(9) . .
C6A C7A C24A 124.8(9) . .
C7A C8A C9A 108.5(8) . .
C7A C8A C26A 128.1(9) . .
C9A C8A C26A 123.3(10) . .
C10A C9A N2A 123.9(8) . .
C10A C9A C8A 127.7(9) . .
N2A C9A C8A 108.3(9) . .
C9A C10A C11A 128.3(9) . .
C9A C10A H10B 115.9 . .
C11A C10A H10B 115.9 . .
N3A C11A C10A 123.0(9) . .
N3A C11A C12A 110.6(7) . .
C10A C11A C12A 126.1(8) . .
C13A C12A C11A 107.9(8) . .
C13A C12A C27A 127.5(8) . .
C11A C12A C27A 124.6(8) . .
C12A C13A C14A 105.0(8) . .
C12A C13A C28A 129.5(9) . .
C14A C13A C28A 125.2(8) . .
N3A C14A C15A 123.5(8) . .
N3A C14A C13A 110.9(8) . .
C15A C14A C13A 125.6(8) . .
C16A C15A C14A 128.9(8) . .
C16A C15A H15B 115.6 . .
C14A C15A H15B 115.6 . .
N4A C16A C15A 124.2(8) . .
N4A C16A C17A 110.1(7) . .
C15A C16A C17A 125.6(8) . .
C18A C17A C16A 107.8(7) . .
C18A C17A C30A 127.6(8) . .
C16A C17A C30A 124.5(8) . .
C17A C18A C19A 106.5(8) . .
C17A C18A C32A 124.3(7) . .
C19A C18A C32A 128.8(8) . .
N4A C19A C20A 125.0(7) . .
N4A C19A C18A 107.6(7) . .
C20A C19A C18A 127.3(8) . .
C19A C20A C1A 126.7(8) . .
C19A C20A C33A 115.8(7) . .
C1A C20A C33A 117.1(7) . .
C2A C21A H21D 109.5 . .
C2A C21A H21E 109.5 . .
H21D C21A H21E 109.5 . .
C2A C21A H21F 109.5 . .
H21D C21A H21F 109.5 . .
H21E C21A H21F 109.5 . .
C23A C22A C3A 110.8(10) . .
C23A C22A H22C 109.5 . .
C3A C22A H22C 109.5 . .
C23A C22A H22D 109.5 . .
C3A C22A H22D 109.5 . .
H22C C22A H22D 108.1 . .
C22A C23A H23D 109.5 . .
C22A C23A H23E 109.5 . .
H23D C23A H23E 109.5 . .
C22A C23A H23F 109.5 . .
H23D C23A H23F 109.5 . .
H23E C23A H23F 109.5 . .
C7A C24A C25A 113.7(9) . .
C7A C24A H24C 108.8 . .
C25A C24A H24C 108.8 . .
C7A C24A H24D 108.8 . .
C25A C24A H24D 108.8 . .
H24C C24A H24D 107.7 . .
C24A C25A H25D 109.5 . .
C24A C25A H25E 109.5 . .
H25D C25A H25E 109.5 . .
C24A C25A H25F 109.5 . .
H25D C25A H25F 109.5 . .
H25E C25A H25F 109.5 . .
C8A C26A H26D 109.5 . .
C8A C26A H26E 109.5 . .
H26D C26A H26E 109.5 . .
C8A C26A H26F 109.5 . .
H26D C26A H26F 109.5 . .
H26E C26A H26F 109.5 . .
C12A C27A H27D 109.5 . .
C12A C27A H27E 109.5 . .
H27D C27A H27E 109.5 . .
C12A C27A H27F 109.5 . .
H27D C27A H27F 109.5 . .
H27E C27A H27F 109.5 . .
C13A C28A C29A 114.6(9) . .
C13A C28A H28C 108.6 . .
C29A C28A H28C 108.6 . .
C13A C28A H28D 108.6 . .
C29A C28A H28D 108.6 . .
H28C C28A H28D 107.6 . .
C28A C29A H29D 109.5 . .
C28A C29A H29E 109.5 . .
H29D C29A H29E 109.5 . .
C28A C29A H29F 109.5 . .
H29D C29A H29F 109.5 . .
H29E C29A H29F 109.5 . .
C17A C30A C31A 110.9(8) . .
C17A C30A H30C 109.5 . .
C31A C30A H30C 109.5 . .
C17A C30A H30D 109.5 . .
C31A C30A H30D 109.5 . .
H30C C30A H30D 108.1 . .
C30A C31A H31D 109.5 . .
C30A C31A H31E 109.5 . .
H31D C31A H31E 109.5 . .
C30A C31A H31F 109.5 . .
H31D C31A H31F 109.5 . .
H31E C31A H31F 109.5 . .
C18A C32A H32D 109.5 . .
C18A C32A H32E 109.5 . .
H32D C32A H32E 109.5 . .
C18A C32A H32F 109.5 . .
H32D C32A H32F 109.5 . .
H32E C32A H32F 109.5 . .
C34A C33A C38A 120.0(9) . .
C34A C33A C20A 119.2(9) . .
C38A C33A C20A 120.8(9) . .
C33A C34A C35A 121.7(10) . .
C33A C34A H34B 119.1 . .
C35A C34A H34B 119.1 . .
C36A C35A C34A 117.2(11) . .
C36A C35A H35B 121.4 . .
C34A C35A H35B 121.4 . .
C37A C36A C35A 123.5(11) . .
C37A C36A H36B 118.3 . .
C35A C36A H36B 118.3 . .
C36A C37A C38A 116.8(10) . .
C36A C37A H37B 121.6 . .
C38A C37A H37B 121.6 . .
O2 C38A C33A 115.0(8) . .
O2 C38A C37A 124.1(10) . .
C33A C38A C37A 120.4(10) . .
N5A C39A C39A 108.1(6) . 2_553
N5A C39A C40A 108.8(6) . .
C39A C39A C40A 114.9(6) 2_553 .
N5A C39A H39B 108.3 . .
C39A C39A H39B 108.3 2_553 .
C40A C39A H39B 108.3 . .
C41A C40A C45A 118.3(8) . .
C41A C40A C39A 124.5(8) . .
C45A C40A C39A 117.1(9) . .
C40A C41A C42A 120.1(9) . .
C40A C41A H41B 119.9 . .
C42A C41A H41B 119.9 . .
C43A C42A C41A 122.0(10) . .
C43A C42A H42B 119.0 . .
C41A C42A H42B 119.0 . .
C42A C43A C44A 118.6(9) . .
C42A C43A H43B 120.7 . .
C44A C43A H43B 120.7 . .
C43A C44A C45A 120.1(9) . .
C43A C44A H44B 120.0 . .
C45A C44A H44B 120.0 . .
C40A C45A C44A 120.7(11) . .
C40A C45A H45B 119.6 . .
C44A C45A H45B 119.6 . .
Cl2 C1S Cl3 110.9(7) . .
Cl2 C1S Cl1 110.9(10) . .
Cl3 C1S Cl1 109.3(8) . .
Cl2 C1S H1SA 108.6 . .
Cl3 C1S H1SA 108.6 . .
Cl1 C1S H1SA 108.6 . .
Cl6 C2S Cl4 112.3(8) . .
Cl6 C2S Cl5 110.7(7) . .
Cl4 C2S Cl5 110.3(10) . .
Cl6 C2S H2SA 107.8 . .
Cl4 C2S H2SA 107.8 . .
Cl5 C2S H2SA 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.050(7) .
Zn1 N4 2.051(8) .
Zn1 N3 2.053(6) .
Zn1 N2 2.059(8) .
Zn1 N5 2.209(8) .
Zn2 N4A 2.058(6) .
Zn2 N2A 2.067(6) .
Zn2 N3A 2.078(7) .
Zn2 N1A 2.088(8) .
Zn2 N5A 2.232(8) .
O1 C38 1.379(10) .
O1 C38 1.379(10) 2_554
O2 C38A 1.371(11) .
O2 C38A 1.371(11) 2_553
N1 C4 1.358(11) .
N1 C1 1.374(12) .
N2 C6 1.359(11) .
N2 C9 1.381(11) .
N3 C11 1.347(12) .
N3 C14 1.379(11) .
N4 C16 1.389(10) .
N4 C19 1.391(12) .
N5 C39 1.480(11) .
N5 H5A 0.9200 .
N5 H5C 0.9200 .
N1A C4A 1.366(10) .
N1A C1A 1.380(12) .
N2A C6A 1.329(12) .
N2A C9A 1.403(12) .
N3A C11A 1.358(11) .
N3A C14A 1.368(10) .
N4A C16A 1.373(10) .
N4A C19A 1.375(11) .
N5A C39A 1.498(10) .
N5A H5AA 0.9200 .
N5A H5AC 0.9200 .
C1 C20 1.414(11) .
C1 C2 1.449(10) .
C2 C3 1.349(13) .
C2 C21 1.507(12) .
C3 C22 1.469(11) .
C3 C4 1.471(12) .
C4 C5 1.403(13) .
C5 C6 1.368(12) .
C5 H5B 0.9500 .
C6 C7 1.453(13) .
C7 C8 1.381(12) .
C7 C24 1.517(12) .
C8 C9 1.440(12) .
C8 C26 1.475(14) .
C9 C10 1.382(11) .
C10 C11 1.381(13) .
C10 H10A 0.9500 .
C11 C12 1.448(12) .
C12 C13 1.382(13) .
C12 C27 1.482(13) .
C13 C14 1.450(12) .
C13 C28 1.518(12) .
C14 C15 1.395(14) .
C15 C16 1.375(13) .
C15 H15A 0.9500 .
C16 C17 1.429(15) .
C17 C18 1.358(13) .
C17 C30 1.511(14) .
C18 C19 1.463(12) .
C18 C32 1.528(15) .
C19 C20 1.406(11) .
C20 C33 1.492(12) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.474(15) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.497(13) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.532(18) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.469(17) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.358(14) .
C33 C38 1.400(12) .
C34 C35 1.401(15) .
C34 H34A 0.9500 .
C35 C36 1.350(14) .
C35 H35A 0.9500 .
C36 C37 1.378(14) .
C36 H36A 0.9500 .
C37 C38 1.377(12) .
C37 H37A 0.9500 .
C39 C40 1.512(12) .
C39 C39 1.528(15) 2_554
C39 H39A 1.0000 .
C40 C45 1.384(13) .
C40 C41 1.385(13) .
C41 C42 1.386(14) .
C41 H41A 0.9500 .
C42 C43 1.390(15) .
C42 H42A 0.9500 .
C43 C44 1.393(15) .
C43 H43A 0.9500 .
C44 C45 1.355(14) .
C44 H44A 0.9500 .
C45 H45A 0.9500 .
C1A C20A 1.405(11) .
C1A C2A 1.453(12) .
C2A C3A 1.363(13) .
C2A C21A 1.489(14) .
C3A C4A 1.465(13) .
C3A C22A 1.489(12) .
C4A C5A 1.383(13) .
C5A C6A 1.390(14) .
C5A H5AB 0.9500 .
C6A C7A 1.451(12) .
C7A C8A 1.350(14) .
C7A C24A 1.504(11) .
C8A C9A 1.421(12) .
C8A C26A 1.523(14) .
C9A C10A 1.373(13) .
C10A C11A 1.417(12) .
C10A H10B 0.9500 .
C11A C12A 1.426(13) .
C12A C13A 1.354(12) .
C12A C27A 1.514(13) .
C13A C14A 1.449(13) .
C13A C28A 1.496(12) .
C14A C15A 1.396(12) .
C15A C16A 1.391(12) .
C15A H15B 0.9500 .
C16A C17A 1.412(12) .
C17A C18A 1.362(13) .
C17A C30A 1.517(11) .
C18A C19A 1.477(11) .
C18A C32A 1.498(13) .
C19A C20A 1.395(12) .
C20A C33A 1.522(13) .
C21A H21D 0.9800 .
C21A H21E 0.9800 .
C21A H21F 0.9800 .
C22A C23A 1.453(15) .
C22A H22C 0.9900 .
C22A H22D 0.9900 .
C23A H23D 0.9800 .
C23A H23E 0.9800 .
C23A H23F 0.9800 .
C24A C25A 1.528(15) .
C24A H24C 0.9900 .
C24A H24D 0.9900 .
C25A H25D 0.9800 .
C25A H25E 0.9800 .
C25A H25F 0.9800 .
C26A H26D 0.9800 .
C26A H26E 0.9800 .
C26A H26F 0.9800 .
C27A H27D 0.9800 .
C27A H27E 0.9800 .
C27A H27F 0.9800 .
C28A C29A 1.499(13) .
C28A H28C 0.9900 .
C28A H28D 0.9900 .
C29A H29D 0.9800 .
C29A H29E 0.9800 .
C29A H29F 0.9800 .
C30A C31A 1.533(14) .
C30A H30C 0.9900 .
C30A H30D 0.9900 .
C31A H31D 0.9800 .
C31A H31E 0.9800 .
C31A H31F 0.9800 .
C32A H32D 0.9800 .
C32A H32E 0.9800 .
C32A H32F 0.9800 .
C33A C34A 1.353(14) .
C33A C38A 1.392(14) .
C34A C35A 1.405(14) .
C34A H34B 0.9500 .
C35A C36A 1.384(16) .
C35A H35B 0.9500 .
C36A C37A 1.384(14) .
C36A H36B 0.9500 .
C37A C38A 1.420(13) .
C37A H37B 0.9500 .
C39A C39A 1.515(15) 2_553
C39A C40A 1.540(11) .
C39A H39B 1.0000 .
C40A C41A 1.376(13) .
C40A C45A 1.381(13) .
C41A C42A 1.380(13) .
C41A H41B 0.9500 .
C42A C43A 1.350(14) .
C42A H42B 0.9500 .
C43A C44A 1.381(15) .
C43A H43B 0.9500 .
C44A C45A 1.389(14) .
C44A H44B 0.9500 .
C45A H45B 0.9500 .
C1S Cl2 1.721(15) .
C1S Cl3 1.751(17) .
C1S Cl1 1.760(14) .
C1S H1SA 1.0000 .
C2S Cl6 1.722(17) .
C2S Cl4 1.747(14) .
C2S Cl5 1.766(16) .
C2S H2SA 1.0000 .
