#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:21:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179478 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/75/4337585.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_4337585
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            'C173 H189 Cl10 N20 O2 Zn4'
_chemical_formula_weight         3196.42
_chemical_name_common            Zn2DPO.PEDA
_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                 121.501(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.6269(16)
_cell_length_b                   13.4266(7)
_cell_length_c                   24.8650(12)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.7
_cell_volume                     7579.4(7)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27160
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.9033
_exptl_absorpt_correction_T_min  0.8325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3346
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.317
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         13327
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0564
_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)+(0.0862P)²+21.8179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1509
_reflns_number_gt                11875
_reflns_number_total             13327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401091r_si_003.cif
_cod_data_source_block           3julb
_cod_depositor_comments
;
The following automatic conversions were performed:
'__computing_data_collection' tag replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

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_sg_symbol_H-M      'C 2'
_cod_database_code               4337585
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 -0.36449(2) -0.92086(4) -0.34000(2) 0.01697(13) Uani 1 1 d .
Zn1A Zn -0.07882(2) -0.78878(4) -0.18300(2) 0.02006(14) Uani 1 1 d .
O1 O -0.21264(14) -0.8655(3) -0.06796(14) 0.0226(8) Uani 1 1 d .
N1A N -0.09286(15) -0.9210(4) -0.15114(16) 0.0191(8) Uani 1 1 d .
N1 N -0.35366(15) -0.7933(3) -0.28972(16) 0.0156(7) Uani 1 1 d .
N2A N -0.04764(17) -0.8659(3) -0.23138(19) 0.0215(9) Uani 1 1 d .
N2 N -0.40601(16) -0.8389(3) -0.42300(17) 0.0178(9) Uani 1 1 d .
N3 N -0.39750(17) -1.0481(3) -0.39433(18) 0.0224(9) Uani 1 1 d .
N3A N -0.04382(18) -0.6617(3) -0.1968(2) 0.0244(9) Uani 1 1 d .
N4 N -0.34788(17) -1.0024(3) -0.26040(17) 0.0177(8) Uani 1 1 d .
N4A N -0.08341(19) -0.7187(4) -0.1118(2) 0.0270(10) Uani 1 1 d .
N5 N -0.27682(19) -0.9520(3) -0.3235(2) 0.0266(10) Uani 1 1 d .
H5A H -0.2673 -1.0146 -0.3060 0.032 Uiso 1 1 calc R
H5C H -0.2819 -0.9578 -0.3629 0.032 Uiso 1 1 calc R
N5A N -0.17083(19) -0.7403(4) -0.2551(2) 0.0304(10) Uani 1 1 d .
H5AA H -0.1816 -0.7004 -0.2328 0.036 Uiso 1 1 calc R
H5AC H -0.1658 -0.6978 -0.2810 0.036 Uiso 1 1 calc R
C1 C -0.32761(19) -0.7844(4) -0.2250(2) 0.0194(9) Uani 1 1 d .
C1A C -0.10992(19) -0.9349(4) -0.1084(2) 0.0209(10) Uani 1 1 d .
C2 C -0.3111(2) -0.6805(4) -0.2064(2) 0.0219(11) Uani 1 1 d .
C2A C -0.1310(2) -1.0382(4) -0.1138(2) 0.0215(10) Uani 1 1 d .
C3A C -0.1232(2) -1.0837(4) -0.1569(2) 0.0224(10) Uani 1 1 d .
C3 C -0.3290(2) -0.6284(4) -0.2607(2) 0.0218(10) Uani 1 1 d .
C4A C -0.0978(2) -1.0112(4) -0.1795(2) 0.0208(10) Uani 1 1 d .
C4 C -0.3565(2) -0.6996(4) -0.3117(2) 0.0161(10) Uani 1 1 d .
C5 C -0.3832(2) -0.6748(4) -0.3758(2) 0.0197(10) Uani 1 1 d .
H5B H -0.3853 -0.6057 -0.3851 0.024 Uiso 1 1 calc R
C5A C -0.0804(2) -1.0320(4) -0.2223(2) 0.0197(10) Uani 1 1 d .
H5AB H -0.0871 -1.0978 -0.2385 0.024 Uiso 1 1 calc R
C6A C -0.0540(2) -0.9658(4) -0.2437(2) 0.0179(10) Uani 1 1 d .
C6 C -0.4067(2) -0.7385(4) -0.4271(2) 0.0179(10) Uani 1 1 d .
C7A C -0.0302(2) -0.9933(4) -0.2822(2) 0.0205(10) Uani 1 1 d .
C7 C -0.4330(2) -0.7076(4) -0.4927(2) 0.0200(11) Uani 1 1 d .
C8 C -0.44696(18) -0.7918(4) -0.5267(2) 0.0200(10) Uani 1 1 d .
C8A C -0.0096(2) -0.9075(4) -0.2930(2) 0.0229(11) Uani 1 1 d .
C9A C -0.0210(2) -0.8279(4) -0.2616(2) 0.0210(11) Uani 1 1 d .
C9 C -0.4301(2) -0.8750(4) -0.4826(2) 0.0190(10) Uani 1 1 d .
C10 C -0.4352(2) -0.9748(4) -0.4982(2) 0.0211(11) Uani 1 1 d .
H10A H -0.4508 -0.9896 -0.5415 0.025 Uiso 1 1 calc R
C10A C -0.0099(2) -0.7269(4) -0.2637(2) 0.0224(11) Uani 1 1 d .
H10B H 0.0072 -0.7094 -0.2877 0.027 Uiso 1 1 calc R
C11A C -0.0208(2) -0.6505(4) -0.2351(2) 0.0251(11) Uani 1 1 d .
C11 C -0.4202(2) -1.0558(4) -0.4582(2) 0.0215(10) Uani 1 1 d .
C12 C -0.4258(2) -1.1588(4) -0.4765(2) 0.0259(11) Uani 1 1 d .
C12A C -0.0124(2) -0.5452(4) -0.2412(3) 0.0310(12) Uani 1 1 d .
C13 C -0.4068(2) -1.2143(4) -0.4234(2) 0.0236(11) Uani 1 1 d .
C13A C -0.0301(3) -0.4935(5) -0.2075(3) 0.0384(14) Uani 1 1 d .
C14 C -0.3891(2) -1.1432(4) -0.3716(2) 0.0244(11) Uani 1 1 d .
C14A C -0.0487(2) -0.5684(4) -0.1778(3) 0.0295(12) Uani 1 1 d .
C15 C -0.3699(2) -1.1672(4) -0.3099(2) 0.0208(10) Uani 1 1 d .
H15A H -0.3671 -1.2362 -0.3003 0.025 Uiso 1 1 calc R
C15A C -0.0644(3) -0.5487(5) -0.1348(3) 0.0376(14) Uani 1 1 d .
H15B H -0.0668 -0.4804 -0.1264 0.045 Uiso 1 1 calc R
C16 C -0.3541(2) -1.1016(4) -0.2600(2) 0.0216(11) Uani 1 1 d .
C16A C -0.0775(3) -0.6180(5) -0.1014(3) 0.0321(13) Uani 1 1 d .
C17 C -0.3433(2) -1.1334(4) -0.1980(2) 0.0242(11) Uani 1 1 d .
C17A C -0.0819(2) -0.5932(5) -0.0463(3) 0.0343(13) Uani 1 1 d .
C18 C -0.3315(2) -1.0493(4) -0.1632(2) 0.0250(11) Uani 1 1 d .
C18A C -0.0903(3) -0.6810(5) -0.0241(3) 0.0332(13) Uani 1 1 d .
C19 C -0.3336(2) -0.9657(4) -0.2030(2) 0.0202(10) Uani 1 1 d .
C19A C -0.0928(2) -0.7600(4) -0.0664(2) 0.0250(12) Uani 1 1 d .
C20 C -0.3227(2) -0.8642(4) -0.1854(2) 0.0172(10) Uani 1 1 d .
C20A C -0.1060(2) -0.8601(4) -0.0659(2) 0.0225(11) Uani 1 1 d .
C21 C -0.2758(3) -0.6336(4) -0.1426(2) 0.0308(12) Uani 1 1 d .
H21A H -0.2715 -0.5622 -0.1473 0.046 Uiso 1 1 calc R
H21B H -0.2368 -0.6647 -0.1193 0.046 Uiso 1 1 calc R
H21C H -0.2960 -0.6433 -0.1195 0.046 Uiso 1 1 calc R
C21A C -0.1601(2) -1.0863(5) -0.0822(3) 0.0303(12) Uani 1 1 d .
H21D H -0.1735 -1.1534 -0.0994 0.045 Uiso 1 1 calc R
H21E H -0.1940 -1.0461 -0.0899 0.045 Uiso 1 1 calc R
H21F H -0.1319 -1.0907 -0.0367 0.045 Uiso 1 1 calc R
C22 C -0.3186(2) -0.5200(4) -0.2662(2) 0.0287(12) Uani 1 1 d .
H22A H -0.3221 -0.4818 -0.2342 0.034 Uiso 1 1 calc R
H22B H -0.3492 -0.4954 -0.3084 0.034 Uiso 1 1 calc R
C22A C -0.1397(2) -1.1882(4) -0.1814(3) 0.0278(11) Uani 1 1 d .
H22C H -0.1366 -1.2316 -0.1476 0.033 Uiso 1 1 calc R
H22D H -0.1115 -1.2131 -0.1929 0.033 Uiso 1 1 calc R
C23A C -0.2024(3) -1.1947(5) -0.2391(3) 0.0419(15) Uani 1 1 d .
H23A H -0.2117 -1.2641 -0.2530 0.063 Uiso 1 1 calc R
H23B H -0.2052 -1.1540 -0.2734 0.063 Uiso 1 1 calc R
H23C H -0.2305 -1.1700 -0.2280 0.063 Uiso 1 1 calc R
C23 C -0.2578(3) -0.5019(5) -0.2566(3) 0.0462(16) Uani 1 1 d .
H23D H -0.2506 -0.4301 -0.2552 0.069 Uiso 1 1 calc R
H23E H -0.2562 -0.5316 -0.2916 0.069 Uiso 1 1 calc R
H23F H -0.2277 -0.5325 -0.2168 0.069 Uiso 1 1 calc R
C24 C -0.4401(2) -0.6034(4) -0.5160(2) 0.0239(11) Uani 1 1 d .
H24A H -0.4432 -0.5585 -0.4862 0.029 Uiso 1 1 calc R
H24B H -0.4773 -0.5982 -0.5574 0.029 Uiso 1 1 calc R
C24A C -0.0258(2) -1.0955(4) -0.3020(2) 0.0261(11) Uani 1 1 d .
H24C H -0.0242 -1.0917 -0.3409 0.031 Uiso 1 1 calc R
H24D H -0.0615 -1.1336 -0.3120 0.031 Uiso 1 1 calc R
C25A C 0.0283(3) -1.1503(5) -0.2516(3) 0.0357(14) Uani 1 1 d .
H25A H 0.0287 -1.2180 -0.2661 0.054 Uiso 1 1 calc R
H25B H 0.0272 -1.1536 -0.2128 0.054 Uiso 1 1 calc R
H25C H 0.0638 -1.1149 -0.2432 0.054 Uiso 1 1 calc R
C25 C -0.3893(2) -0.5687(5) -0.5229(3) 0.0346(13) Uani 1 1 d .
H25D H -0.3958 -0.4994 -0.5374 0.052 Uiso 1 1 calc R
H25E H -0.3871 -0.6109 -0.5538 0.052 Uiso 1 1 calc R
H25F H -0.3523 -0.5736 -0.4821 0.052 Uiso 1 1 calc R
C26A C 0.0208(2) -0.8961(4) -0.3294(2) 0.0288(12) Uani 1 1 d .
H26A H 0.0618 -0.9183 -0.3033 0.043 Uiso 1 1 calc R
H26B H 0.0200 -0.8259 -0.3407 0.043 Uiso 1 1 calc R
H26C H 0.0005 -0.9365 -0.3678 0.043 Uiso 1 1 calc R
C26 C -0.4764(2) -0.8030(4) -0.5975(2) 0.0244(11) Uani 1 1 d .
H26D H -0.5019 -0.7454 -0.6184 0.037 Uiso 1 1 calc R
H26E H -0.5001 -0.8639 -0.6111 0.037 Uiso 1 1 calc R
H26F H -0.4462 -0.8069 -0.6087 0.037 Uiso 1 1 calc R
C27 C -0.4475(3) -1.1960(5) -0.5416(2) 0.0321(13) Uani 1 1 d .
H27A H -0.4533 -1.2682 -0.5430 0.048 Uiso 1 1 calc R
H27B H -0.4184 -1.1806 -0.5533 0.048 Uiso 1 1 calc R
H27C H -0.4849 -1.1635 -0.5714 0.048 Uiso 1 1 calc R
C27A C 0.0118(3) -0.5044(5) -0.2795(3) 0.0410(15) Uani 1 1 d .
H27D H -0.0183 -0.5094 -0.3245 0.061 Uiso 1 1 calc R
H27E H 0.0466 -0.5429 -0.2706 0.061 Uiso 1 1 calc R
H27F H 0.0228 -0.4345 -0.2683 0.061 Uiso 1 1 calc R
C28 C -0.4007(3) -1.3249(4) -0.4165(3) 0.0297(12) Uani 1 1 d .
H28A H -0.4334 -1.3567 -0.4548 0.036 Uiso 1 1 calc R
H28B H -0.4039 -1.3456 -0.3801 0.036 Uiso 1 1 calc R
C28A C -0.0354(4) -0.3815(6) -0.2045(4) 0.060(2) Uani 1 1 d .
H28C H 0.0004 -0.3487 -0.1987 0.072 Uiso 1 1 calc R
H28D H -0.0394 -0.3638 -0.1683 0.072 Uiso 1 1 calc R
C29 C -0.3424(3) -1.3608(5) -0.4065(3) 0.0424(15) Uani 1 1 d .
H29A H -0.3410 -1.4337 -0.4043 0.064 Uiso 1 1 calc R
H29B H -0.3100 -1.3332 -0.3670 0.064 Uiso 1 1 calc R
H29C H -0.3386 -1.3386 -0.4417 0.064 Uiso 1 1 calc R
C29A C -0.0899(7) -0.3459(8) -0.2663(6) 0.121(5) Uani 1 1 d .
H29D H -0.0972 -0.2756 -0.2624 0.181 Uiso 1 1 calc R
H29E H -0.1242 -0.3856 -0.2748 0.181 Uiso 1 1 calc R
H29F H -0.0829 -0.3540 -0.3011 0.181 Uiso 1 1 calc R
C30 C -0.3477(2) -1.2377(4) -0.1811(2) 0.0297(12) Uani 1 1 d .
H30A H -0.3799 -1.2718 -0.2186 0.036 Uiso 1 1 calc R
H30B H -0.3579 -1.2374 -0.1481 0.036 Uiso 1 1 calc R
C30A C -0.0801(3) -0.4885(5) -0.0234(3) 0.0460(16) Uani 1 1 d .
H30C H -0.0626 -0.4898 0.0229 0.055 Uiso 1 1 calc R
H30D H -0.0543 -0.4474 -0.0321 0.055 Uiso 1 1 calc R
C31 C -0.2906(2) -1.2964(5) -0.1570(2) 0.0364(13) Uani 1 1 d .
H31A H -0.2953 -1.3635 -0.1447 0.055 Uiso 1 1 calc R
H31B H -0.2583 -1.2623 -0.1204 0.055 Uiso 1 1 calc R
H31C H -0.2816 -1.3010 -0.1904 0.055 Uiso 1 1 calc R
C31A C -0.1397(4) -0.4405(6) -0.0537(4) 0.068(2) Uani 1 1 d .
H31D H -0.1367 -0.3775 -0.0322 0.101 Uiso 1 1 calc R
H31E H -0.1671 -0.4851 -0.0503 0.101 Uiso 1 1 calc R
H31F H -0.1542 -0.4275 -0.0982 0.101 Uiso 1 1 calc R
C32 C -0.3196(2) -1.0463(4) -0.0976(2) 0.0288(12) Uani 1 1 d .
H32A H -0.3262 -1.1125 -0.0858 0.043 Uiso 1 1 calc R
H32B H -0.3461 -0.9982 -0.0953 0.043 Uiso 1 1 calc R
H32C H -0.2786 -1.0263 -0.0685 0.043 Uiso 1 1 calc R
C32A C -0.0946(3) -0.6896(5) 0.0337(3) 0.0428(16) Uani 1 1 d .
H32D H -0.0821 -0.6269 0.0573 0.064 Uiso 1 1 calc R
H32E H -0.0691 -0.7438 0.0604 0.064 Uiso 1 1 calc R
H32F H -0.1355 -0.7038 0.0210 0.064 Uiso 1 1 calc R
C33 C -0.3140(2) -0.8304(4) -0.1239(2) 0.0216(10) Uani 1 1 d .
C33A C -0.1111(2) -0.8968(4) -0.0121(2) 0.0261(12) Uani 1 1 d .
C34A C -0.1639(2) -0.9009(4) -0.0136(2) 0.0229(11) Uani 1 1 d .
C34 C -0.2606(2) -0.8281(4) -0.0669(2) 0.0201(10) Uani 1 1 d .
C35 C -0.2555(2) -0.7808(4) -0.0145(2) 0.0245(11) Uani 1 1 d .
H35A H -0.2182 -0.7766 0.0235 0.029 Uiso 1 1 calc R
C35A C -0.1675(2) -0.9443(4) 0.0351(2) 0.0267(12) Uani 1 1 d .
H35B H -0.2042 -0.9469 0.0329 0.032 Uiso 1 1 calc R
C36A C -0.1174(2) -0.9839(5) 0.0868(3) 0.0320(13) Uani 1 1 d .
H36A H -0.1196 -1.0141 0.1201 0.038 Uiso 1 1 calc R
C36 C -0.3043(3) -0.7403(5) -0.0179(2) 0.0340(13) Uani 1 1 d .
H36B H -0.3003 -0.7068 0.0178 0.041 Uiso 1 1 calc R
C37 C -0.3593(3) -0.7473(5) -0.0725(3) 0.0372(14) Uani 1 1 d .
H37A H -0.3934 -0.7227 -0.0739 0.045 Uiso 1 1 calc R
C37A C -0.0634(2) -0.9788(5) 0.0894(2) 0.0363(14) Uani 1 1 d .
H37B H -0.0285 -1.0044 0.1249 0.044 Uiso 1 1 calc R
C38 C -0.3632(2) -0.7911(5) -0.1248(2) 0.0306(12) Uani 1 1 d .
H38A H -0.4005 -0.7948 -0.1627 0.037 Uiso 1 1 calc R
C38A C -0.0615(2) -0.9366(5) 0.0402(2) 0.0304(13) Uani 1 1 d .
H38B H -0.0250 -0.9346 0.0420 0.036 Uiso 1 1 calc R
C39 C -0.2255(3) -0.8945(6) -0.2881(5) 0.102(4) Uani 1 1 d .
H39A H -0.2129 -0.9028 -0.2432 0.122 Uiso 1 1 calc R
H39B H -0.1946 -0.9256 -0.2933 0.122 Uiso 1 1 calc R
C40 C -0.2243(3) -0.7945(6) -0.2981(5) 0.086(3) Uani 1 1 d .
H40A H -0.2607 -0.7594 -0.3060 0.103 Uiso 1 1 calc R
C41 C -0.22427(17) -0.8164(6) -0.36705(15) 0.090(4) Uani 1 1 d G
C42 C -0.27736(15) -0.8009(6) -0.42332(19) 0.068(3) Uani 1 1 d G
H42A H -0.3122 -0.7882 -0.4228 0.082 Uiso 1 1 calc R
C43 C -0.27947(15) -0.8041(5) -0.48034(15) 0.063(2) Uani 1 1 d G
H43A H -0.3158 -0.7935 -0.5188 0.076 Uiso 1 1 calc R
C44 C -0.2285(2) -0.8227(5) -0.48110(17) 0.064(2) Uani 1 1 d G
H44A H -0.2299 -0.8249 -0.5201 0.076 Uiso 1 1 calc R
C45 C -0.17540(16) -0.8382(5) -0.4248(2) 0.059(2) Uani 1 1 d G
H45A H -0.1406 -0.8509 -0.4253 0.071 Uiso 1 1 calc R
C46 C -0.17329(14) -0.8350(6) -0.36781(17) 0.091(4) Uani 1 1 d G
H46A H -0.1370 -0.8456 -0.3293 0.109 Uiso 1 1 calc R
C1S C -0.5000 -0.6625(9) 0.0000 0.061(3) Uani 1 2 d S
H1SA H -0.5336 -0.6206 -0.0247 0.074 Uiso 0.50 1 d P
Cl1 Cl -0.48805(12) -0.7378(2) -0.05042(13) 0.0918(8) Uani 1 1 d .
C2S C -0.2706(6) -0.5952(15) -0.5623(11) 0.234(13) Uani 1 1 d .
H2SA H -0.2854 -0.5261 -0.5735 0.281 Uiso 1 1 calc R
H2SB H -0.2695 -0.6135 -0.5231 0.281 Uiso 1 1 calc R
Cl3 Cl -0.2044(2) -0.6019(5) -0.5506(3) 0.218(3) Uani 1 1 d .
Cl4 Cl -0.3181(2) -0.6758(8) -0.6233(2) 0.261(5) Uani 1 1 d .
C3S C -0.1599(13) -0.563(2) -0.3755(15) 0.278(16) Uani 1 1 d .
H3SA H -0.1283 -0.5569 -0.3306 0.333 Uiso 1 1 calc R
H3SB H -0.1625 -0.6337 -0.3870 0.333 Uiso 1 1 calc R
Cl5 Cl -0.2196(3) -0.5343(7) -0.3802(3) 0.227(3) Uani 1 1 d .
Cl6 Cl -0.1394(4) -0.5053(10) -0.4142(5) 0.353(7) 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 N3 164.80(15) . .
N1 Zn1 N2 89.73(15) . .
N3 Zn1 N2 87.98(16) . .
N1 Zn1 N4 88.13(16) . .
N3 Zn1 N4 89.63(16) . .
N2 Zn1 N4 162.83(15) . .
N1 Zn1 N5 104.38(16) . .
N3 Zn1 N5 90.73(17) . .
N2 Zn1 N5 104.45(16) . .
N4 Zn1 N5 92.58(16) . .
N1A Zn1A N3A 165.87(15) . .
N1A Zn1A N2A 90.07(16) . .
N3A Zn1A N2A 87.90(17) . .
N1A Zn1A N4A 87.62(17) . .
N3A Zn1A N4A 90.02(17) . .
N2A Zn1A N4A 162.09(17) . .
N1A Zn1A N5A 102.44(16) . .
N3A Zn1A N5A 91.53(18) . .
N2A Zn1A N5A 106.44(16) . .
N4A Zn1A N5A 91.40(17) . .
C34A O1 C34 120.8(3) . .
C1A N1A C4A 107.2(4) . .
C1A N1A Zn1A 128.2(4) . .
C4A N1A Zn1A 123.5(3) . .
C4 N1 C1 106.1(4) . .
C4 N1 Zn1 124.6(3) . .
C1 N1 Zn1 127.3(3) . .
C6A N2A C9A 106.3(4) . .
C6A N2A Zn1A 125.7(3) . .
C9A N2A Zn1A 127.9(4) . .
C6 N2 C9 107.1(4) . .
C6 N2 Zn1 125.6(3) . .
C9 N2 Zn1 126.7(4) . .
C14 N3 C11 106.5(4) . .
C14 N3 Zn1 125.5(3) . .
C11 N3 Zn1 126.6(3) . .
C14A N3A C11A 107.0(4) . .
C14A N3A Zn1A 124.7(4) . .
C11A N3A Zn1A 127.4(4) . .
C16 N4 C19 108.6(4) . .
C16 N4 Zn1 124.0(3) . .
C19 N4 Zn1 127.3(3) . .
C16A N4A C19A 107.0(4) . .
C16A N4A Zn1A 124.0(4) . .
C19A N4A Zn1A 129.1(4) . .
C39 N5 Zn1 127.3(5) . .
C39 N5 H5A 105.5 . .
Zn1 N5 H5A 105.5 . .
C39 N5 H5C 105.5 . .
Zn1 N5 H5C 105.5 . .
H5A N5 H5C 106.1 . .
C40 N5A Zn1A 133.1(4) . .
C40 N5A H5AA 103.9 . .
Zn1A N5A H5AA 103.9 . .
C40 N5A H5AC 103.9 . .
Zn1A N5A H5AC 103.9 . .
H5AA N5A H5AC 105.4 . .
N1 C1 C20 123.5(5) . .
N1 C1 C2 109.6(4) . .
C20 C1 C2 126.8(4) . .
N1A C1A C20A 123.7(5) . .
N1A C1A C2A 108.8(4) . .
C20A C1A C2A 127.5(4) . .
C3 C2 C1 106.4(4) . .
C3 C2 C21 122.3(5) . .
C1 C2 C21 130.9(4) . .
C3A C2A C1A 107.0(4) . .
C3A C2A C21A 123.9(5) . .
C1A C2A C21A 129.0(5) . .
C2A C3A C4A 107.4(5) . .
C2A C3A C22A 128.1(5) . .
C4A C3A C22A 124.4(4) . .
C2 C3 C4 106.5(5) . .
C2 C3 C22 126.8(5) . .
C4 C3 C22 126.5(4) . .
N1A C4A C5A 126.0(5) . .
N1A C4A C3A 109.4(4) . .
C5A C4A C3A 124.6(5) . .
N1 C4 C5 124.4(4) . .
N1 C4 C3 111.3(4) . .
C5 C4 C3 124.2(5) . .
C6 C5 C4 128.0(5) . .
C6 C5 H5B 116.0 . .
C4 C5 H5B 116.0 . .
C4A C5A C6A 126.7(5) . .
C4A C5A H5AB 116.7 . .
C6A C5A H5AB 116.7 . .
N2A C6A C5A 124.4(5) . .
N2A C6A C7A 110.8(4) . .
C5A C6A C7A 124.8(5) . .
N2 C6 C5 124.5(4) . .
N2 C6 C7 110.3(4) . .
C5 C6 C7 125.2(5) . .
C8A C7A C6A 106.0(5) . .
C8A C7A C24A 127.4(5) . .
C6A C7A C24A 126.6(5) . .
C8 C7 C6 106.2(4) . .
C8 C7 C24 127.6(4) . .
C6 C7 C24 126.2(5) . .
C7 C8 C9 107.2(4) . .
C7 C8 C26 128.4(5) . .
C9 C8 C26 124.4(5) . .
C7A C8A C9A 107.4(4) . .
C7A C8A C26A 127.1(5) . .
C9A C8A C26A 125.5(5) . .
N2A C9A C10A 124.2(5) . .
N2A C9A C8A 109.6(5) . .
C10A C9A C8A 126.1(5) . .
N2 C9 C10 124.9(4) . .
N2 C9 C8 109.3(5) . .
C10 C9 C8 125.7(4) . .
C9 C10 C11 127.6(4) . .
C9 C10 H10A 116.2 . .
C11 C10 H10A 116.2 . .
C11A C10A C9A 127.2(5) . .
C11A C10A H10B 116.4 . .
C9A C10A H10B 116.4 . .
C10A C11A N3A 124.7(5) . .
C10A C11A C12A 126.3(5) . .
N3A C11A C12A 109.0(5) . .
N3 C11 C10 124.0(5) . .
N3 C11 C12 110.3(4) . .
C10 C11 C12 125.7(4) . .
C13 C12 C11 107.2(4) . .
C13 C12 C27 127.2(5) . .
C11 C12 C27 125.6(5) . .
C13A C12A C11A 108.3(5) . .
C13A C12A C27A 127.6(6) . .
C11A C12A C27A 124.1(5) . .
C12 C13 C14 106.2(5) . .
C12 C13 C28 128.3(5) . .
C14 C13 C28 125.3(5) . .
C12A C13A C14A 106.0(5) . .
C12A C13A C28A 127.9(6) . .
C14A C13A C28A 125.9(6) . .
N3 C14 C15 124.3(5) . .
N3 C14 C13 109.7(4) . .
C15 C14 C13 125.9(5) . .
C15A C14A N3A 124.9(5) . .
C15A C14A C13A 125.4(5) . .
N3A C14A C13A 109.5(5) . .
C14 C15 C16 127.4(5) . .
C14 C15 H15A 116.3 . .
C16 C15 H15A 116.3 . .
C14A C15A C16A 127.4(6) . .
C14A C15A H15B 116.3 . .
C16A C15A H15B 116.3 . .
N4 C16 C15 126.9(4) . .
N4 C16 C17 109.7(5) . .
C15 C16 C17 123.4(5) . .
N4A C16A C15A 125.5(5) . .
N4A C16A C17A 109.9(5) . .
C15A C16A C17A 124.3(5) . .
C18 C17 C16 106.2(5) . .
C18 C17 C30 129.2(4) . .
C16 C17 C30 124.6(5) . .
C18A C17A C16A 106.9(5) . .
C18A C17A C30A 129.0(5) . .
C16A C17A C30A 124.1(6) . .
C17 C18 C19 106.9(4) . .
C17 C18 C32 124.5(5) . .
C19 C18 C32 128.6(5) . .
C17A C18A C19A 106.7(5) . .
C17A C18A C32A 124.2(5) . .
C19A C18A C32A 129.1(5) . .
N4 C19 C20 124.9(4) . .
N4 C19 C18 108.6(4) . .
C20 C19 C18 126.6(4) . .
N4A C19A C20A 123.1(5) . .
N4A C19A C18A 109.5(5) . .
C20A C19A C18A 127.4(5) . .
C1 C20 C19 125.9(4) . .
C1 C20 C33 113.0(4) . .
C19 C20 C33 120.4(4) . .
C19A C20A C1A 126.6(5) . .
C19A C20A C33A 117.9(5) . .
C1A C20A C33A 115.2(5) . .
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 . .
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 . .
C3 C22 C23 111.7(5) . .
C3 C22 H22A 109.3 . .
C23 C22 H22A 109.3 . .
C3 C22 H22B 109.3 . .
C23 C22 H22B 109.3 . .
H22A C22 H22B 107.9 . .
C3A C22A C23A 112.1(5) . .
C3A C22A H22C 109.2 . .
C23A C22A H22C 109.2 . .
C3A C22A H22D 109.2 . .
C23A C22A H22D 109.2 . .
H22C C22A H22D 107.9 . .
C22A C23A H23A 109.5 . .
C22A C23A H23B 109.5 . .
H23A C23A H23B 109.5 . .
C22A C23A H23C 109.5 . .
H23A C23A H23C 109.5 . .
H23B C23A H23C 109.5 . .
C22 C23 H23D 109.5 . .
C22 C23 H23E 109.5 . .
H23D C23 H23E 109.5 . .
C22 C23 H23F 109.5 . .
H23D C23 H23F 109.5 . .
H23E C23 H23F 109.5 . .
C7 C24 C25 113.0(5) . .
C7 C24 H24A 109.0 . .
C25 C24 H24A 109.0 . .
C7 C24 H24B 109.0 . .
C25 C24 H24B 109.0 . .
H24A C24 H24B 107.8 . .
C7A C24A C25A 112.4(4) . .
C7A C24A H24C 109.1 . .
C25A C24A H24C 109.1 . .
C7A C24A H24D 109.1 . .
C25A C24A H24D 109.1 . .
H24C C24A H24D 107.9 . .
C24A C25A H25A 109.5 . .
C24A C25A H25B 109.5 . .
H25A C25A H25B 109.5 . .
C24A C25A H25C 109.5 . .
H25A C25A H25C 109.5 . .
H25B C25A H25C 109.5 . .
C24 C25 H25D 109.5 . .
C24 C25 H25E 109.5 . .
H25D C25 H25E 109.5 . .
C24 C25 H25F 109.5 . .
H25D C25 H25F 109.5 . .
H25E C25 H25F 109.5 . .
C8A C26A H26A 109.5 . .
C8A C26A H26B 109.5 . .
H26A C26A H26B 109.5 . .
C8A C26A H26C 109.5 . .
H26A C26A H26C 109.5 . .
H26B C26A H26C 109.5 . .
C8 C26 H26D 109.5 . .
C8 C26 H26E 109.5 . .
H26D C26 H26E 109.5 . .
C8 C26 H26F 109.5 . .
H26D C26 H26F 109.5 . .
H26E C26 H26F 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 . .
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 . .
C13 C28 C29 111.9(5) . .
C13 C28 H28A 109.2 . .
C29 C28 H28A 109.2 . .
C13 C28 H28B 109.2 . .
C29 C28 H28B 109.2 . .
H28A C28 H28B 107.9 . .
C13A C28A C29A 108.9(7) . .
C13A C28A H28C 109.9 . .
C29A C28A H28C 109.9 . .
C13A C28A H28D 109.9 . .
C29A C28A H28D 109.9 . .
H28C C28A H28D 108.3 . .
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 . .
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 . .
C17 C30 C31 112.9(5) . .
C17 C30 H30A 109.0 . .
C31 C30 H30A 109.0 . .
C17 C30 H30B 109.0 . .
C31 C30 H30B 109.0 . .
H30A C30 H30B 107.8 . .
C31A C30A C17A 113.3(6) . .
C31A C30A H30C 108.9 . .
C17A C30A H30C 108.9 . .
C31A C30A H30D 108.9 . .
C17A C30A H30D 108.9 . .
H30C C30A H30D 107.7 . .
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 . .
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 . .
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 . .
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 . .
C34 C33 C38 117.2(4) . .
C34 C33 C20 125.4(4) . .
C38 C33 C20 117.2(4) . .
C34A C33A C38A 117.8(5) . .
C34A C33A C20A 123.5(4) . .
C38A C33A C20A 118.5(5) . .
O1 C34A C33A 115.8(4) . .
O1 C34A C35A 122.6(4) . .
C33A C34A C35A 121.4(4) . .
O1 C34 C33 115.8(4) . .
O1 C34 C35 122.9(4) . .
C33 C34 C35 120.9(5) . .
C36 C35 C34 119.9(5) . .
C36 C35 H35A 120.1 . .
C34 C35 H35A 120.1 . .
C36A C35A C34A 119.9(5) . .
C36A C35A H35B 120.1 . .
C34A C35A H35B 120.1 . .
C35A C36A C37A 119.2(5) . .
C35A C36A H36A 120.4 . .
C37A C36A H36A 120.4 . .
C35 C36 C37 121.0(5) . .
C35 C36 H36B 119.5 . .
C37 C36 H36B 119.5 . .
C38 C37 C36 118.2(5) . .
C38 C37 H37A 120.9 . .
C36 C37 H37A 120.9 . .
C38A C37A C36A 119.4(5) . .
C38A C37A H37B 120.3 . .
C36A C37A H37B 120.3 . .
C37 C38 C33 122.5(5) . .
C37 C38 H38A 118.8 . .
C33 C38 H38A 118.8 . .
C37A C38A C33A 122.2(5) . .
C37A C38A H38B 118.9 . .
C33A C38A H38B 118.9 . .
C40 C39 N5 122.0(7) . .
C40 C39 H39A 106.8 . .
N5 C39 H39A 106.8 . .
C40 C39 H39B 106.8 . .
N5 C39 H39B 106.8 . .
H39A C39 H39B 106.7 . .
C39 C40 N5A 117.6(7) . .
C39 C40 C41 91.5(9) . .
N5A C40 C41 107.8(6) . .
C39 C40 H40A 112.7 . .
N5A C40 H40A 112.7 . .
C41 C40 H40A 112.7 . .
C42 C41 C46 120.0 . .
C42 C41 C40 116.3(3) . .
C46 C41 C40 123.1(3) . .
C41 C42 C43 120.0 . .
C41 C42 H42A 120.0 . .
C43 C42 H42A 120.0 . .
C44 C43 C42 120.0 . .
C44 C43 H43A 120.0 . .
C42 C43 H43A 120.0 . .
C45 C44 C43 120.0 . .
C45 C44 H44A 120.0 . .
C43 C44 H44A 120.0 . .
C44 C45 C46 120.0 . .
C44 C45 H45A 120.0 . .
C46 C45 H45A 120.0 . .
C45 C46 C41 120.0 . .
C45 C46 H46A 120.0 . .
C41 C46 H46A 120.0 . .
Cl1 C1S Cl1 110.1(7) . 2_455
Cl1 C1S H1SA 109.6 . .
Cl1 C1S H1SA 109.7 2_455 .
Cl3 C2S Cl4 110.2(15) . .
Cl3 C2S H2SA 109.6 . .
Cl4 C2S H2SA 109.6 . .
Cl3 C2S H2SB 109.6 . .
Cl4 C2S H2SB 109.6 . .
H2SA C2S H2SB 108.1 . .
Cl6 C3S Cl5 120(2) . .
Cl6 C3S H3SA 107.2 . .
Cl5 C3S H3SA 107.2 . .
Cl6 C3S H3SB 107.2 . .
Cl5 C3S H3SB 107.2 . .
H3SA C3S H3SB 106.8 . .
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(4) .
Zn1 N3 2.067(4) .
Zn1 N2 2.076(4) .
Zn1 N4 2.097(4) .
Zn1 N5 2.189(4) .
Zn1A N1A 2.056(4) .
Zn1A N3A 2.057(4) .
Zn1A N2A 2.062(4) .
Zn1A N4A 2.065(4) .
Zn1A N5A 2.247(4) .
O1 C34A 1.380(5) .
O1 C34 1.386(6) .
N1A C1A 1.369(6) .
N1A C4A 1.372(7) .
N1 C4 1.358(7) .
N1 C1 1.384(5) .
N2A C6A 1.367(6) .
N2A C9A 1.373(6) .
N2 C6 1.351(6) .
N2 C9 1.360(6) .
N3 C14 1.367(7) .
N3 C11 1.376(6) .
N3A C14A 1.368(7) .
N3A C11A 1.384(7) .
N4 C16 1.343(7) .
N4 C19 1.363(6) .
N4A C16A 1.370(8) .
N4A C19A 1.391(7) .
N5 C39 1.408(8) .
N5 H5A 0.9200 .
N5 H5C 0.9200 .
N5A C40 1.452(9) .
N5A H5AA 0.9200 .
N5A H5AC 0.9200 .
C1 C20 1.414(7) .
C1 C2 1.464(8) .
C1A C20A 1.423(7) .
C1A C2A 1.476(7) .
C2 C3 1.367(7) .
C2 C21 1.495(7) .
C2A C3A 1.339(7) .
C2A C21A 1.509(7) .
C3A C4A 1.456(7) .
C3A C22A 1.501(8) .
C3 C4 1.444(7) .
C3 C22 1.501(8) .
C4A C5A 1.395(7) .
C4 C5 1.405(7) .
C5 C6 1.384(7) .
C5 H5B 0.9500 .
C5A C6A 1.400(7) .
C5A H5AB 0.9500 .
C6A C7A 1.445(7) .
C6 C7 1.460(6) .
C7A C8A 1.362(8) .
C7A C24A 1.483(7) .
C7 C8 1.342(8) .
C7 C24 1.488(7) .
C8 C9 1.462(7) .
C8 C26 1.514(6) .
C8A C9A 1.447(7) .
C8A C26A 1.504(7) .
C9A C10A 1.395(8) .
C9 C10 1.382(7) .
C10 C11 1.385(7) .
C10 H10A 0.9500 .
C10A C11A 1.363(8) .
C10A H10B 0.9500 .
C11A C12A 1.451(8) .
C11 C12 1.439(8) .
C12 C13 1.361(7) .
C12 C27 1.494(7) .
C12A C13A 1.348(9) .
C12A C27A 1.504(8) .
C13 C14 1.469(7) .
C13 C28 1.494(8) .
C13A C14A 1.478(8) .
C13A C28A 1.515(10) .
C14 C15 1.379(7) .
C14A C15A 1.363(8) .
C15 C16 1.396(7) .
C15 H15A 0.9500 .
C15A C16A 1.408(8) .
C15A H15B 0.9500 .
C16 C17 1.476(7) .
C16A C17A 1.473(7) .
C17 C18 1.356(8) .
C17 C30 1.484(8) .
C17A C18A 1.369(9) .
C17A C30A 1.509(9) .
C18 C19 1.479(7) .
C18 C32 1.491(6) .
C18A C19A 1.472(8) .
C18A C32A 1.504(8) .
C19 C20 1.414(7) .
C19A C20A 1.391(8) .
C20 C33 1.493(6) .
C20A C33A 1.498(7) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C21A H21D 0.9800 .
C21A H21E 0.9800 .
C21A H21F 0.9800 .
C22 C23 1.527(9) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C22A C23A 1.534(8) .
C22A H22C 0.9900 .
C22A H22D 0.9900 .
C23A H23A 0.9800 .
C23A H23B 0.9800 .
C23A H23C 0.9800 .
C23 H23D 0.9800 .
C23 H23E 0.9800 .
C23 H23F 0.9800 .
C24 C25 1.525(8) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C24A C25A 1.516(7) .
C24A H24C 0.9900 .
C24A H24D 0.9900 .
C25A H25A 0.9800 .
C25A H25B 0.9800 .
C25A H25C 0.9800 .
C25 H25D 0.9800 .
C25 H25E 0.9800 .
C25 H25F 0.9800 .
C26A H26A 0.9800 .
C26A H26B 0.9800 .
C26A H26C 0.9800 .
C26 H26D 0.9800 .
C26 H26E 0.9800 .
C26 H26F 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C27A H27D 0.9800 .
C27A H27E 0.9800 .
C27A H27F 0.9800 .
C28 C29 1.517(9) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C28A C29A 1.537(15) .
C28A H28C 0.9900 .
C28A H28D 0.9900 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C29A H29D 0.9800 .
C29A H29E 0.9800 .
C29A H29F 0.9800 .
C30 C31 1.528(8) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30A C31A 1.500(11) .
C30A H30C 0.9900 .
C30A H30D 0.9900 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C31A H31D 0.9800 .
C31A H31E 0.9800 .
C31A H31F 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C32A H32D 0.9800 .
C32A H32E 0.9800 .
C32A H32F 0.9800 .
C33 C34 1.388(7) .
C33 C38 1.400(7) .
C33A C34A 1.386(7) .
C33A C38A 1.388(7) .
C34A C35A 1.392(7) .
C34 C35 1.389(7) .
C35 C36 1.371(8) .
C35 H35A 0.9500 .
C35A C36A 1.386(7) .
C35A H35B 0.9500 .
C36A C37A 1.409(8) .
C36A H36A 0.9500 .
C36 C37 1.386(8) .
C36 H36B 0.9500 .
C37 C38 1.381(8) .
C37 H37A 0.9500 .
C37A C38A 1.373(8) .
C37A H37B 0.9500 .
C38 H38A 0.9500 .
C38A H38B 0.9500 .
C39 C40 1.369(12) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.739(12) .
C40 H40A 1.0000 .
C41 C42 1.3900 .
C41 C46 1.3900 .
C42 C43 1.3900 .
C42 H42A 0.9500 .
C43 C44 1.3900 .
C43 H43A 0.9500 .
C44 C45 1.3900 .
C44 H44A 0.9500 .
C45 C46 1.3900 .
C45 H45A 0.9500 .
C46 H46A 0.9500 .
C1S Cl1 1.764(8) .
C1S Cl1 1.764(8) 2_455
C1S H1SA 0.9602 .
C2S Cl3 1.633(18) .
C2S Cl4 1.75(2) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S Cl6 1.537(19) .
C3S Cl5 1.58(3) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
