#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:10:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179234 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/54/4315428.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_4315428
loop_
_publ_author_name
'Vadapalli Chandrasekhar'
'Ramachandran Azhakar'
'Balasubramanian Murugesapandian'
'Tapas Senapati'
'Prasenjit Bag'
'Mrituanjay D. Pandey'
'Sandeep Kumar Maurya'
'Debabrata Goswami'
_publ_contact_author_address
;Head, Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur 208016
Uttarpradesh
India
;
_publ_contact_author_email       vc@iitk.ac.in
_publ_contact_author_fax         '+91-512-259 7436'
_publ_contact_author_name        'Prof. V. Chandrasekhar'
_publ_contact_author_phone       '+91-512-259 7259'
_publ_section_title
;
 Synthesis, Structure, and Two-Photon Absorption Studies of a
 Phosphorus-Based Tris Hydrazone Ligand
 (S)P[N(Me)N=CH-C6H3-2-OH-4-N(CH2CH3)2]3 and Its Metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4008
_journal_page_last               4016
_journal_paper_doi               10.1021/ic901531e
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C173 H217 Cl2 N36 O12 P4 S4 Zn6'
_chemical_formula_weight         3708.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.584(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.792(5)
_cell_length_b                   26.013(9)
_cell_length_c                   48.219(5)
_cell_measurement_reflns_used    6697
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.60
_cell_measurement_theta_min      2.46
_cell_volume                     18392(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            49507
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.8789
_exptl_absorpt_correction_T_min  0.8333
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7764
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1100
_refine_ls_number_reflns         17103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0855P)²+9.9085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1638
_reflns_number_gt                11605
_reflns_number_total             17103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901531e_si_002_5.cif
_cod_data_source_block           complex-6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               4315428
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.79204(3) 0.671629(18) 0.313730(9) 0.02297(13) Uani 1 1 d . . .
Zn2 Zn 0.79037(3) 0.616829(18) 0.365296(9) 0.02357(13) Uani 1 1 d . . .
Zn3 Zn 0.79002(3) 0.561445(18) 0.416788(9) 0.02360(13) Uani 1 1 d . . .
P1 P 0.79289(7) 0.73314(4) 0.25450(2) 0.0248(2) Uani 1 1 d . . .
P2 P 0.79058(7) 0.49921(5) 0.47550(2) 0.0284(3) Uani 1 1 d . . .
S1 S 0.79092(7) 0.76974(4) 0.21943(2) 0.0316(3) Uani 1 1 d . . .
S2 S 0.79047(8) 0.46193(5) 0.51025(2) 0.0366(3) Uani 1 1 d . . .
N1 N 0.8891(2) 0.74235(13) 0.27578(6) 0.0263(8) Uani 1 1 d . . .
N2 N 0.9076(2) 0.70509(13) 0.29791(6) 0.0249(7) Uani 1 1 d . . .
N3 N 1.1556(2) 0.56691(16) 0.39293(8) 0.0426(10) Uani 1 1 d . . .
N4 N 0.7079(2) 0.75201(13) 0.27189(6) 0.0272(8) Uani 1 1 d . . .
N5 N 0.7216(2) 0.73957(13) 0.30158(6) 0.0265(8) Uani 1 1 d . . .
N6 N 0.6752(3) 0.77923(17) 0.43304(9) 0.0484(11) Uiso 1 1 d . . .
N7 N 0.7804(2) 0.66962(13) 0.24990(6) 0.0264(8) Uani 1 1 d . . .
N8 N 0.7492(2) 0.64295(13) 0.27322(6) 0.0263(8) Uani 1 1 d . . .
N9 N 0.5270(7) 0.4614(3) 0.33194(16) 0.0278(19) Uani 0.50 1 d P A 1
N9A N 0.5643(6) 0.4537(4) 0.3335(2) 0.032(3) Uiso 0.50 1 d P A 2
N10 N 0.7293(2) 0.55329(14) 0.47502(6) 0.0299(8) Uani 1 1 d . . .
N11 N 0.7006(2) 0.57326(14) 0.44693(6) 0.0275(8) Uani 1 1 d . . .
N12 N 0.4384(2) 0.69138(15) 0.34734(7) 0.0358(9) Uani 1 1 d . . .
N13 N 0.8958(2) 0.51652(14) 0.46965(7) 0.0297(8) Uani 1 1 d . . .
N14 N 0.8962(2) 0.55896(13) 0.45008(7) 0.0279(8) Uani 1 1 d . . .
N15 N 1.0501(3) 0.77204(14) 0.40165(7) 0.0375(9) Uani 1 1 d . . .
N16 N 0.7473(2) 0.46401(13) 0.44781(7) 0.0288(8) Uani 1 1 d . . .
N17 N 0.7750(2) 0.48198(13) 0.42160(6) 0.0265(8) Uani 1 1 d . . .
N18 N 0.9308(6) 0.4548(3) 0.30169(15) 0.0323(18) Uani 0.50 1 d P B 1
N18A N 0.8793(6) 0.4555(4) 0.29493(18) 0.038(2) Uiso 0.50 1 d P B 2
O1 O 0.88650(18) 0.62696(11) 0.33743(5) 0.0287(7) Uani 1 1 d . . .
O2 O 0.77110(19) 0.69482(11) 0.35421(5) 0.0294(7) Uani 1 1 d . . .
O3 O 0.71085(18) 0.61274(11) 0.32631(5) 0.0270(6) Uani 1 1 d . . .
O4 O 0.68883(17) 0.59389(11) 0.38939(5) 0.0267(6) Uani 1 1 d . . .
O5 O 0.85403(19) 0.62849(11) 0.40592(5) 0.0326(7) Uani 1 1 d . . .
O6 O 0.82606(19) 0.54189(11) 0.37795(5) 0.0291(7) Uani 1 1 d . . .
C1 C 0.9283(4) 0.79305(19) 0.28099(11) 0.0552(15) Uani 1 1 d . . .
H1A H 0.9943 0.7914 0.2806 0.083 Uiso 1 1 calc R . .
H1B H 0.9162 0.8052 0.2994 0.083 Uiso 1 1 calc R . .
H1C H 0.9008 0.8169 0.2665 0.083 Uiso 1 1 calc R . .
C2 C 0.9920(3) 0.70096(16) 0.30875(8) 0.0253(9) Uani 1 1 d . . .
H2A H 1.0345 0.7229 0.3015 0.030 Uiso 1 1 calc R . .
C3 C 1.0275(3) 0.66656(16) 0.33062(8) 0.0259(9) Uani 1 1 d . . .
C4 C 0.9759(3) 0.63047(16) 0.34403(8) 0.0266(9) Uani 1 1 d . . .
C5 C 1.0203(3) 0.59748(17) 0.36425(8) 0.0280(9) Uani 1 1 d . . .
H5A H 0.9852 0.5726 0.3725 0.034 Uiso 1 1 calc R . .
C6 C 1.1142(3) 0.59957(18) 0.37284(9) 0.0350(11) Uani 1 1 d . . .
C7 C 1.1652(3) 0.6366(2) 0.35986(9) 0.0419(12) Uani 1 1 d . . .
H7A H 1.2290 0.6395 0.3654 0.050 Uiso 1 1 calc R . .
C8 C 1.1226(3) 0.66805(19) 0.33937(9) 0.0381(11) Uani 1 1 d . . .
H8A H 1.1585 0.6919 0.3307 0.046 Uiso 1 1 calc R . .
C9 C 1.1027(3) 0.53017(19) 0.40719(9) 0.0412(12) Uani 1 1 d . . .
H9A H 1.0429 0.5457 0.4094 0.049 Uiso 1 1 calc R . .
H9B H 1.1352 0.5234 0.4261 0.049 Uiso 1 1 calc R . .
C10 C 1.0868(4) 0.4797(2) 0.39171(11) 0.0535(14) Uani 1 1 d . . .
H10A H 1.0540 0.4561 0.4027 0.080 Uiso 1 1 calc R . .
H10B H 1.1456 0.4646 0.3890 0.080 Uiso 1 1 calc R . .
H10C H 1.0506 0.4858 0.3735 0.080 Uiso 1 1 calc R . .
C11 C 1.2525(3) 0.5721(2) 0.40430(11) 0.0599(17) Uani 1 1 d . . .
H11A H 1.2877 0.5821 0.3891 0.072 Uiso 1 1 calc R . .
H11B H 1.2759 0.5385 0.4118 0.072 Uiso 1 1 calc R . .
C12 C 1.2669(4) 0.6122(3) 0.42743(11) 0.076(2) Uani 1 1 d . . .
H12A H 1.3314 0.6128 0.4354 0.113 Uiso 1 1 calc R . .
H12B H 1.2295 0.6035 0.4421 0.113 Uiso 1 1 calc R . .
H12C H 1.2491 0.6461 0.4197 0.113 Uiso 1 1 calc R . .
C13 C 0.6132(3) 0.7435(2) 0.25883(9) 0.0377(11) Uani 1 1 d . . .
H13A H 0.5725 0.7671 0.2671 0.057 Uiso 1 1 calc R . .
H13B H 0.5953 0.7080 0.2621 0.057 Uiso 1 1 calc R . .
H13C H 0.6088 0.7499 0.2387 0.057 Uiso 1 1 calc R . .
C14 C 0.6877(3) 0.77426(18) 0.31668(8) 0.0325(10) Uani 1 1 d . . .
H14A H 0.6603 0.8034 0.3071 0.039 Uiso 1 1 calc R . .
C15 C 0.6874(3) 0.77290(17) 0.34610(8) 0.0324(10) Uani 1 1 d . . .
C16 C 0.7278(3) 0.73322(17) 0.36420(8) 0.0300(10) Uani 1 1 d . C .
C17 C 0.7221(3) 0.73627(17) 0.39284(8) 0.0329(10) Uani 1 1 d . . .
H17A H 0.7488 0.7097 0.4047 0.040 Uiso 1 1 calc R C .
C18 C 0.6785(3) 0.77685(18) 0.40461(9) 0.0401(12) Uani 1 1 d . C .
C19 C 0.6397(4) 0.8166(2) 0.38640(10) 0.0489(13) Uani 1 1 d . . .
H19A H 0.6106 0.8452 0.3937 0.059 Uiso 1 1 calc R C .
C20 C 0.6445(3) 0.8134(2) 0.35850(10) 0.0442(12) Uani 1 1 d . C .
H20A H 0.6174 0.8400 0.3467 0.053 Uiso 1 1 calc R . .
C21 C 0.7064(4) 0.7367(2) 0.45165(9) 0.0515(14) Uani 1 1 d . C .
H21A H 0.6973 0.7041 0.4410 0.062 Uiso 1 1 calc R . .
H21B H 0.6681 0.7353 0.4670 0.062 Uiso 1 1 calc R . .
C22 C 0.8054(4) 0.7404(2) 0.46423(11) 0.0655(17) Uani 1 1 d . . .
H22A H 0.8200 0.7123 0.4776 0.098 Uiso 1 1 calc R C .
H22B H 0.8160 0.7734 0.4739 0.098 Uiso 1 1 calc R . .
H22C H 0.8443 0.7380 0.4493 0.098 Uiso 1 1 calc R . .
C23 C 0.6219(10) 0.8234(5) 0.4443(2) 0.040(3) Uani 0.50 1 d P C 1
H23A H 0.6479 0.8295 0.4640 0.048 Uiso 0.50 1 calc PR C 1
H23B H 0.6327 0.8548 0.4336 0.048 Uiso 0.50 1 calc PR C 1
C24 C 0.5205(12) 0.8166(8) 0.4433(3) 0.074(5) Uani 0.50 1 d P C 1
H24A H 0.4959 0.8446 0.4537 0.111 Uiso 0.50 1 calc PR C 1
H24B H 0.5079 0.7836 0.4518 0.111 Uiso 0.50 1 calc PR C 1
H24C H 0.4917 0.8172 0.4238 0.111 Uiso 0.50 1 calc PR C 1
C23A C 0.6581(10) 0.8236(7) 0.4486(4) 0.059(5) Uiso 0.50 1 d P C 2
H23C H 0.6750 0.8551 0.4390 0.071 Uiso 0.50 1 calc PR C 2
H23D H 0.6933 0.8225 0.4675 0.071 Uiso 0.50 1 calc PR C 2
C24A C 0.5568(16) 0.8227(11) 0.4503(5) 0.103(10) Uiso 0.50 1 d P C 2
H24D H 0.5383 0.8556 0.4578 0.154 Uiso 0.50 1 calc PR C 2
H24E H 0.5430 0.7948 0.4628 0.154 Uiso 0.50 1 calc PR C 2
H24F H 0.5234 0.8172 0.4316 0.154 Uiso 0.50 1 calc PR C 2
C25 C 0.8508(3) 0.64127(18) 0.23735(9) 0.0398(11) Uani 1 1 d . . .
H25A H 0.8251 0.6090 0.2293 0.060 Uiso 1 1 calc R . .
H25B H 0.9022 0.6337 0.2518 0.060 Uiso 1 1 calc R . .
H25C H 0.8721 0.6622 0.2226 0.060 Uiso 1 1 calc R . .
C26 C 0.6970(3) 0.60436(18) 0.26581(9) 0.0385(11) Uani 1 1 d . . .
H26A H 0.6832 0.5983 0.2463 0.046 Uiso 1 1 calc R . .
C27 C 0.6578(3) 0.56979(18) 0.28384(9) 0.0404(12) Uani 1 1 d . . .
C28 C 0.6672(3) 0.57407(16) 0.31339(8) 0.0282(9) Uani 1 1 d . . .
C29 C 0.6289(3) 0.53658(16) 0.32933(8) 0.0297(10) Uani 1 1 d . . .
C30 C 0.5664(9) 0.4990(4) 0.3162(2) 0.030(3) Uani 0.50 1 d P A 1
C31 C 0.5509(8) 0.4976(4) 0.28639(17) 0.034(2) Uani 0.50 1 d P A 1
H31A H 0.5143 0.4711 0.2772 0.041 Uiso 0.50 1 calc PR A 1
C32 C 0.5875(7) 0.5332(4) 0.27126(19) 0.033(2) Uiso 0.50 1 d P A 1
H32A H 0.5677 0.5351 0.2517 0.039 Uiso 0.50 1 calc PR A 1
C33 C 0.5414(8) 0.4656(4) 0.3629(2) 0.034(3) Uiso 0.50 1 d P A 1
H33A H 0.5318 0.4312 0.3709 0.041 Uiso 0.50 1 calc PR A 1
H33B H 0.6057 0.4753 0.3689 0.041 Uiso 0.50 1 calc PR A 1
C35 C 0.5126(7) 0.4110(4) 0.32098(19) 0.033(2) Uiso 0.50 1 d P A 1
H35A H 0.4807 0.4134 0.3016 0.040 Uiso 0.50 1 calc PR A 1
H35B H 0.4720 0.3923 0.3323 0.040 Uiso 0.50 1 calc PR A 1
C36 C 0.6005(9) 0.3796(5) 0.3206(2) 0.047(3) Uiso 0.50 1 d P A 1
H36A H 0.5851 0.3453 0.3130 0.070 Uiso 0.50 1 calc PR A 1
H36B H 0.6322 0.3764 0.3397 0.070 Uiso 0.50 1 calc PR A 1
H36C H 0.6402 0.3970 0.3088 0.070 Uiso 0.50 1 calc PR A 1
C30A C 0.5970(8) 0.4903(5) 0.3168(3) 0.028(4) Uiso 0.50 1 d P A 2
C31A C 0.5964(8) 0.4840(5) 0.2876(2) 0.041(3) Uiso 0.50 1 d P A 2
H31B H 0.5732 0.4533 0.2787 0.049 Uiso 0.50 1 calc PR A 2
C32A C 0.6293(7) 0.5220(4) 0.27233(19) 0.033(2) Uiso 0.50 1 d P A 2
H32B H 0.6331 0.5159 0.2531 0.040 Uiso 0.50 1 calc PR A 2
C33A C 0.5711(7) 0.4596(4) 0.3636(2) 0.027(2) Uiso 0.50 1 d P A 2
H33D H 0.6317 0.4740 0.3706 0.032 Uiso 0.50 1 calc PR A 2
H33C H 0.5664 0.4253 0.3722 0.032 Uiso 0.50 1 calc PR A 2
C35A C 0.5499(7) 0.4008(4) 0.32310(19) 0.030(2) Uiso 0.50 1 d P A 2
H35C H 0.5232 0.4015 0.3032 0.036 Uiso 0.50 1 calc PR A 2
H35D H 0.5068 0.3829 0.3338 0.036 Uiso 0.50 1 calc PR A 2
C36A C 0.6393(9) 0.3727(5) 0.3262(3) 0.059(4) Uiso 0.50 1 d P A 2
H36D H 0.6286 0.3365 0.3212 0.089 Uiso 0.50 1 calc PR A 2
H36E H 0.6685 0.3751 0.3456 0.089 Uiso 0.50 1 calc PR A 2
H36F H 0.6791 0.3881 0.3137 0.089 Uiso 0.50 1 calc PR A 2
C37 C 0.7581(3) 0.59332(18) 0.49597(8) 0.0372(11) Uani 1 1 d . . .
H37A H 0.7058 0.6151 0.4985 0.056 Uiso 1 1 calc R . .
H37B H 0.8061 0.6144 0.4895 0.056 Uiso 1 1 calc R . .
H37C H 0.7815 0.5771 0.5138 0.056 Uiso 1 1 calc R . .
C38 C 0.6268(3) 0.60016(17) 0.44456(8) 0.0286(10) Uani 1 1 d . . .
H38A H 0.5989 0.6049 0.4610 0.034 Uiso 1 1 calc R . .
C39 C 0.5826(3) 0.62361(16) 0.41948(8) 0.0276(9) Uani 1 1 d . . .
C40 C 0.6136(3) 0.61934(16) 0.39264(8) 0.0253(9) Uani 1 1 d . . .
C41 C 0.5634(3) 0.64192(16) 0.36964(8) 0.0274(9) Uani 1 1 d . . .
H41A H 0.5835 0.6377 0.3519 0.033 Uiso 1 1 calc R . .
C42 C 0.4853(3) 0.67036(16) 0.37120(8) 0.0300(10) Uani 1 1 d . . .
C43 C 0.4567(3) 0.67638(18) 0.39781(9) 0.0386(11) Uani 1 1 d . . .
H43A H 0.4043 0.6964 0.3998 0.046 Uiso 1 1 calc R . .
C44 C 0.5046(3) 0.65330(18) 0.42064(9) 0.0369(11) Uani 1 1 d . . .
H44A H 0.4836 0.6577 0.4383 0.044 Uiso 1 1 calc R . .
C45 C 0.4718(3) 0.6870(2) 0.32017(9) 0.0450(13) Uani 1 1 d . . .
H45A H 0.5393 0.6882 0.3230 0.054 Uiso 1 1 calc R . .
H45B H 0.4498 0.7169 0.3085 0.054 Uiso 1 1 calc R . .
C46 C 0.4410(4) 0.6377(2) 0.30456(10) 0.0590(15) Uani 1 1 d . . .
H46A H 0.4696 0.6354 0.2874 0.089 Uiso 1 1 calc R . .
H46B H 0.3745 0.6381 0.2998 0.089 Uiso 1 1 calc R . .
H46C H 0.4590 0.6080 0.3165 0.089 Uiso 1 1 calc R . .
C47 C 0.3561(3) 0.72150(19) 0.34704(10) 0.0425(12) Uani 1 1 d . . .
H47A H 0.3238 0.7106 0.3628 0.051 Uiso 1 1 calc R . .
H47B H 0.3154 0.7148 0.3294 0.051 Uiso 1 1 calc R . .
C48 C 0.3757(4) 0.7776(2) 0.34942(13) 0.0622(16) Uani 1 1 d . . .
H48A H 0.3183 0.7966 0.3491 0.093 Uiso 1 1 calc R . .
H48B H 0.4067 0.7886 0.3337 0.093 Uiso 1 1 calc R . .
H48C H 0.4148 0.7845 0.3670 0.093 Uiso 1 1 calc R . .
C49 C 0.9627(3) 0.47640(18) 0.46561(9) 0.0355(11) Uani 1 1 d . . .
H49A H 1.0244 0.4899 0.4709 0.053 Uiso 1 1 calc R . .
H49B H 0.9551 0.4659 0.4459 0.053 Uiso 1 1 calc R . .
H49C H 0.9531 0.4467 0.4774 0.053 Uiso 1 1 calc R . .
C50 C 0.9608(3) 0.59193(18) 0.45734(8) 0.0313(10) Uani 1 1 d . . .
H50A H 1.0000 0.5851 0.4742 0.038 Uiso 1 1 calc R . .
C51 C 0.9787(3) 0.63734(17) 0.44251(8) 0.0296(10) Uani 1 1 d . . .
C52 C 0.9264(3) 0.65401(17) 0.41711(8) 0.0296(10) Uani 1 1 d . . .
C53 C 0.9519(3) 0.69850(16) 0.40417(8) 0.0307(10) Uani 1 1 d . . .
H53A H 0.9170 0.7091 0.3872 0.037 Uiso 1 1 calc R . .
C54 C 1.0270(3) 0.72822(17) 0.41519(8) 0.0328(10) Uani 1 1 d . . .
C55 C 1.0780(3) 0.71196(19) 0.44067(9) 0.0387(11) Uani 1 1 d . . .
H55A H 1.1288 0.7315 0.4489 0.046 Uiso 1 1 calc R . .
C56 C 1.0536(3) 0.66822(19) 0.45327(9) 0.0403(12) Uani 1 1 d . . .
H56A H 1.0889 0.6579 0.4703 0.048 Uiso 1 1 calc R . .
C57 C 1.0047(3) 0.78531(19) 0.37389(9) 0.0416(12) Uani 1 1 d . . .
H57A H 0.9860 0.7532 0.3637 0.050 Uiso 1 1 calc R . .
H57B H 1.0489 0.8032 0.3635 0.050 Uiso 1 1 calc R . .
C58 C 0.9223(3) 0.8189(2) 0.37412(10) 0.0468(13) Uani 1 1 d . . .
H58A H 0.8953 0.8261 0.3548 0.070 Uiso 1 1 calc R . .
H58B H 0.9403 0.8513 0.3837 0.070 Uiso 1 1 calc R . .
H58C H 0.8775 0.8013 0.3840 0.070 Uiso 1 1 calc R . .
C59 C 1.1302(3) 0.80213(18) 0.41188(10) 0.0400(11) Uani 1 1 d . . .
H59A H 1.1370 0.8031 0.4326 0.048 Uiso 1 1 calc R . .
H59B H 1.1212 0.8379 0.4050 0.048 Uiso 1 1 calc R . .
C60 C 1.2172(4) 0.7810(2) 0.40274(12) 0.0612(16) Uani 1 1 d . . .
H60A H 1.2687 0.8030 0.4100 0.092 Uiso 1 1 calc R . .
H60B H 1.2112 0.7801 0.3823 0.092 Uiso 1 1 calc R . .
H60C H 1.2279 0.7461 0.4101 0.092 Uiso 1 1 calc R . .
C61 C 0.6512(3) 0.44871(19) 0.44522(9) 0.0387(11) Uani 1 1 d . . .
H61A H 0.6413 0.4187 0.4329 0.058 Uiso 1 1 calc R . .
H61B H 0.6128 0.4772 0.4373 0.058 Uiso 1 1 calc R . .
H61C H 0.6353 0.4399 0.4637 0.058 Uiso 1 1 calc R . .
C62 C 0.7989(3) 0.44451(18) 0.40628(9) 0.0412(12) Uani 1 1 d . . .
C64 C 0.8377(3) 0.49879(16) 0.36530(8) 0.0294(10) Uani 1 1 d . . .
C65 C 0.8639(3) 0.49948(18) 0.33836(9) 0.0368(11) Uani 1 1 d . B .
C63 C 0.8444(7) 0.4510(4) 0.3814(2) 0.025(2) Uiso 0.50 1 d P B 1
C66 C 0.9053(7) 0.4534(4) 0.32821(19) 0.031(2) Uiso 0.50 1 d P B 1
C67 C 0.9065(6) 0.4074(4) 0.34377(18) 0.033(2) Uiso 0.50 1 d P B 1
H67A H 0.9269 0.3764 0.3362 0.039 Uiso 0.50 1 calc PR B 1
C68 C 0.8790(6) 0.4071(4) 0.36932(19) 0.035(2) Uiso 0.50 1 d P B 1
H68A H 0.8832 0.3759 0.3796 0.042 Uiso 0.50 1 calc PR B 1
C69 C 0.9246(7) 0.5017(4) 0.28475(19) 0.023(2) Uiso 0.50 1 d P B 1
H69A H 0.8692 0.5209 0.2880 0.028 Uiso 0.50 1 calc PR B 1
H69B H 0.9178 0.4921 0.2647 0.028 Uiso 0.50 1 calc PR B 1
C70 C 1.0075(9) 0.5371(5) 0.2911(3) 0.039(4) Uiso 0.50 1 d P B 1
H70A H 0.9988 0.5678 0.2793 0.059 Uiso 0.50 1 calc PR B 1
H70B H 1.0624 0.5188 0.2872 0.059 Uiso 0.50 1 calc PR B 1
H70C H 1.0144 0.5472 0.3109 0.059 Uiso 0.50 1 calc PR B 1
C71 C 0.9920(9) 0.4097(5) 0.2928(3) 0.058(3) Uiso 0.50 1 d P B 1
H71A H 0.9991 0.4197 0.2734 0.069 Uiso 0.50 1 calc PR B 1
H71B H 1.0515 0.4179 0.3038 0.069 Uiso 0.50 1 calc PR B 1
C72 C 0.9942(11) 0.3860(6) 0.2921(3) 0.080(5) Uiso 0.50 1 d P B 1
H72A H 1.0475 0.3763 0.2831 0.119 Uiso 0.50 1 calc PR B 1
H72B H 0.9387 0.3728 0.2810 0.119 Uiso 0.50 1 calc PR B 1
H72C H 0.9998 0.3713 0.3109 0.119 Uiso 0.50 1 calc PR B 1
C63A C 0.8137(7) 0.4512(4) 0.3774(2) 0.030(3) Uiso 0.50 1 d P B 2
C66A C 0.8617(7) 0.4543(4) 0.32241(19) 0.031(2) Uiso 0.50 1 d P B 2
C67A C 0.8464(6) 0.4068(4) 0.33519(19) 0.038(2) Uiso 0.50 1 d P B 2
H67B H 0.8504 0.3756 0.3252 0.046 Uiso 0.50 1 calc PR B 2
C68A C 0.8258(7) 0.4058(4) 0.36180(19) 0.039(2) Uiso 0.50 1 d P B 2
H68B H 0.8192 0.3734 0.3704 0.047 Uiso 0.50 1 calc PR B 2
C69A C 0.8924(8) 0.5030(5) 0.2812(2) 0.043(3) Uiso 0.50 1 d P B 2
H69C H 0.8465 0.5281 0.2860 0.052 Uiso 0.50 1 calc PR B 2
H69D H 0.8817 0.4975 0.2607 0.052 Uiso 0.50 1 calc PR B 2
C70A C 0.9902(10) 0.5267(6) 0.2892(3) 0.047(4) Uiso 0.50 1 d P B 2
H70D H 0.9910 0.5619 0.2821 0.070 Uiso 0.50 1 calc PR B 2
H70E H 1.0350 0.5059 0.2810 0.070 Uiso 0.50 1 calc PR B 2
H70F H 1.0056 0.5269 0.3096 0.070 Uiso 0.50 1 calc PR B 2
C71A C 0.9010(8) 0.4093(5) 0.2811(2) 0.053(3) Uiso 0.50 1 d P B 2
H71C H 0.8571 0.4154 0.2641 0.064 Uiso 0.50 1 calc PR B 2
H71D H 0.9592 0.4224 0.2758 0.064 Uiso 0.50 1 calc PR B 2
C72A C 0.9133(12) 0.3714(7) 0.2765(4) 0.104(5) Uiso 0.50 1 d P B 2
H72D H 0.9011 0.3662 0.2562 0.156 Uiso 0.50 1 calc PR B 2
H72E H 0.8732 0.3491 0.2858 0.156 Uiso 0.50 1 calc PR B 2
H72F H 0.9771 0.3630 0.2830 0.156 Uiso 0.50 1 calc PR B 2
C73 C 0.3271(4) 0.4192(3) 0.42495(13) 0.0734(18) Uani 1 1 d . . .
H73A H 0.3011 0.3877 0.4160 0.110 Uiso 1 1 calc R . .
H73B H 0.3556 0.4395 0.4113 0.110 Uiso 1 1 calc R . .
H73C H 0.2786 0.4395 0.4317 0.110 Uiso 1 1 calc R . .
C74 C 0.3973(4) 0.4055(2) 0.44903(11) 0.0520(14) Uani 1 1 d . . .
C75 C 0.4368(4) 0.3573(2) 0.45172(11) 0.0521(14) Uani 1 1 d . . .
H75A H 0.4218 0.3325 0.4374 0.063 Uiso 1 1 calc R . .
C76 C 0.4981(4) 0.3445(2) 0.47503(11) 0.0538(14) Uani 1 1 d . . .
H76A H 0.5236 0.3109 0.4769 0.065 Uiso 1 1 calc R . .
C77 C 0.5214(4) 0.3808(2) 0.49532(11) 0.0583(16) Uani 1 1 d . . .
H77A H 0.5643 0.3726 0.5112 0.070 Uiso 1 1 calc R . .
C78 C 0.4829(4) 0.4291(2) 0.49286(12) 0.0566(15) Uani 1 1 d . . .
H78A H 0.4991 0.4542 0.5070 0.068 Uiso 1 1 calc R . .
C79 C 0.4211(4) 0.4410(2) 0.47001(13) 0.0588(15) Uani 1 1 d . . .
H79A H 0.3941 0.4742 0.4686 0.071 Uiso 1 1 calc R . .
C80 C 0.1695(10) 0.6745(5) 0.5290(2) 0.076(4) Uani 0.50 1 d P . .
H80A H 0.1337 0.6895 0.5427 0.114 Uiso 0.50 1 calc PR . .
H80B H 0.2174 0.6525 0.5386 0.114 Uiso 0.50 1 calc PR . .
H80C H 0.1295 0.6540 0.5154 0.114 Uiso 0.50 1 calc PR . .
C81 C 0.2085(5) 0.7130(3) 0.51529(17) 0.085(2) Uani 1 1 d . . .
C82 C 0.2680(5) 0.6987(3) 0.49679(18) 0.086(2) Uani 1 1 d . . .
H82A H 0.2801 0.6632 0.4943 0.103 Uiso 1 1 calc R . .
C83 C 0.3098(5) 0.7344(3) 0.48205(16) 0.087(2) Uani 1 1 d . . .
H83A H 0.3516 0.7235 0.4699 0.105 Uiso 1 1 calc R . .
C84 C 0.6916(12) 0.4224(8) 0.2382(4) 0.116(6) Uiso 0.50 1 d P . .
C85 C 0.7237(8) 0.4387(4) 0.21466(19) 0.29(3) Uiso 0.50 1 d PG D 4
C86 C 0.7316(8) 0.4091(3) 0.1911(2) 0.079(4) Uiso 0.50 1 d PG D 4
C87 C 0.7502(8) 0.4325(4) 0.16657(19) 0.070(6) Uiso 0.50 1 d PG D 4
C88 C 0.7609(8) 0.4855(4) 0.16560(17) 0.097(5) Uiso 0.50 1 d PG D 4
C89 C 0.7530(7) 0.5151(3) 0.1892(2) 0.061(4) Uiso 0.50 1 d PG D 4
C90 C 0.7344(7) 0.4917(4) 0.21370(17) 0.053(3) Uiso 0.50 1 d PG D 4
C91 C 0.6951(15) 0.4720(8) 0.1834(4) 0.021(4) Uiso 0.20 1 d P D 5
Cl1 Cl 0.7269(14) 0.4202(8) 0.1683(4) 0.153(8) Uiso 0.20 1 d P D 5
Cl2 Cl 0.7420(9) 0.5302(5) 0.1796(3) 0.091(4) Uiso 0.20 1 d P D 5
Cl3 Cl 0.7210(6) 0.4412(4) 0.21867(18) 0.060(2) Uiso 0.20 1 d P D 5
C34 C 0.4883(4) 0.4988(2) 0.37365(11) 0.0520(13) Uiso 1 1 d . . .
Cl2A Cl 0.7318(5) 0.4262(3) 0.15929(18) 0.0415(17) Uiso 0.20 1 d P D 7
C91A C 0.7373(15) 0.4833(8) 0.1859(4) 0.022(4) Uiso 0.20 1 d P D 7
Cl1A Cl 0.7589(6) 0.5343(3) 0.17122(19) 0.054(2) Uiso 0.20 1 d P D 7
Cl3A Cl 0.7443(7) 0.4640(5) 0.21721(19) 0.073(3) Uiso 0.20 1 d P D 7
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
H H 0.0000 0.0000 '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 O3 78.31(11) . . ?
O1 Zn1 N5 155.87(12) . . ?
O3 Zn1 N5 114.64(12) . . ?
O1 Zn1 O2 79.51(11) . . ?
O3 Zn1 O2 77.29(11) . . ?
N5 Zn1 O2 83.62(11) . . ?
O1 Zn1 N8 114.59(12) . . ?
O3 Zn1 N8 83.99(11) . . ?
N5 Zn1 N8 87.82(13) . . ?
O2 Zn1 N8 153.83(12) . . ?
O1 Zn1 N2 84.92(11) . . ?
O3 Zn1 N2 156.56(12) . . ?
N5 Zn1 N2 87.04(13) . . ?
O2 Zn1 N2 115.78(12) . . ?
N8 Zn1 N2 88.30(12) . . ?
O1 Zn1 Zn2 46.93(7) . . ?
O3 Zn1 Zn2 46.52(7) . . ?
N5 Zn1 Zn2 126.91(9) . . ?
O2 Zn1 Zn2 47.12(8) . . ?
N8 Zn1 Zn2 126.24(10) . . ?
N2 Zn1 Zn2 127.43(9) . . ?
O5 Zn2 O3 171.09(12) . . ?
O5 Zn2 O6 78.20(11) . . ?
O3 Zn2 O6 107.84(11) . . ?
O5 Zn2 O1 108.89(11) . . ?
O3 Zn2 O1 77.19(10) . . ?
O6 Zn2 O1 97.92(11) . . ?
O5 Zn2 O4 77.81(11) . . ?
O3 Zn2 O4 97.16(10) . . ?
O6 Zn2 O4 75.25(11) . . ?
O1 Zn2 O4 169.54(11) . . ?
O5 Zn2 O2 97.33(11) . . ?
O3 Zn2 O2 77.24(11) . . ?
O6 Zn2 O2 172.99(11) . . ?
O1 Zn2 O2 78.29(11) . . ?
O4 Zn2 O2 109.31(11) . . ?
O5 Zn2 Zn1 133.54(8) . . ?
O3 Zn2 Zn1 46.54(7) . . ?
O6 Zn2 Zn1 133.30(7) . . ?
O1 Zn2 Zn1 45.45(7) . . ?
O4 Zn2 Zn1 135.09(7) . . ?
O2 Zn2 Zn1 47.03(7) . . ?
O5 Zn2 Zn3 46.47(8) . . ?
O3 Zn2 Zn3 133.56(8) . . ?
O6 Zn2 Zn3 46.26(7) . . ?
O1 Zn2 Zn3 134.08(8) . . ?
O4 Zn2 Zn3 45.33(7) . . ?
O2 Zn2 Zn3 133.36(7) . . ?
Zn1 Zn2 Zn3 179.49(2) . . ?
O4 Zn3 O6 76.79(11) . . ?
O4 Zn3 O5 79.05(11) . . ?
O6 Zn3 O5 78.40(11) . . ?
O4 Zn3 N14 156.91(13) . . ?
O6 Zn3 N14 115.34(12) . . ?
O5 Zn3 N14 84.20(12) . . ?
O4 Zn3 N17 113.57(12) . . ?
O6 Zn3 N17 84.37(11) . . ?
O5 Zn3 N17 155.74(13) . . ?
N14 Zn3 N17 87.95(13) . . ?
O4 Zn3 N11 85.00(11) . . ?
O6 Zn3 N11 156.11(12) . . ?
O5 Zn3 N11 113.44(13) . . ?
N14 Zn3 N11 87.23(13) . . ?
N17 Zn3 N11 88.98(13) . . ?
O4 Zn3 Zn2 47.03(7) . . ?
O6 Zn3 Zn2 46.62(8) . . ?
O5 Zn3 Zn2 46.36(7) . . ?
N14 Zn3 Zn2 126.29(9) . . ?
N17 Zn3 Zn2 127.10(9) . . ?
N11 Zn3 Zn2 126.48(9) . . ?
N1 P1 N4 106.70(17) . . ?
N1 P1 N7 107.16(17) . . ?
N4 P1 N7 106.19(17) . . ?
N1 P1 S1 112.46(13) . . ?
N4 P1 S1 111.55(13) . . ?
N7 P1 S1 112.38(12) . . ?
N10 P2 N16 107.42(17) . . ?
N10 P2 N13 106.54(18) . . ?
N16 P2 N13 106.11(17) . . ?
N10 P2 S2 111.78(13) . . ?
N16 P2 S2 111.86(13) . . ?
N13 P2 S2 112.74(13) . . ?
N2 N1 C1 116.8(3) . . ?
N2 N1 P1 115.1(2) . . ?
C1 N1 P1 122.0(3) . . ?
C2 N2 N1 115.8(3) . . ?
C2 N2 Zn1 126.5(3) . . ?
N1 N2 Zn1 117.0(2) . . ?
C6 N3 C9 121.4(4) . . ?
C6 N3 C11 121.9(4) . . ?
C9 N3 C11 116.1(4) . . ?
N5 N4 C13 112.8(3) . . ?
N5 N4 P1 114.3(2) . . ?
C13 N4 P1 118.4(3) . . ?
C14 N5 N4 112.4(3) . . ?
C14 N5 Zn1 130.0(3) . . ?
N4 N5 Zn1 117.5(2) . . ?
C18 N6 C23A 126.4(9) . . ?
C18 N6 C21 121.8(4) . . ?
C23A N6 C21 110.9(8) . . ?
C18 N6 C23 118.2(6) . . ?
C23A N6 C23 20.9(7) . . ?
C21 N6 C23 119.1(6) . . ?
N8 N7 C25 113.3(3) . . ?
N8 N7 P1 114.3(2) . . ?
C25 N7 P1 118.5(3) . . ?
C26 N8 N7 113.5(3) . . ?
C26 N8 Zn1 129.0(3) . . ?
N7 N8 Zn1 117.5(2) . . ?
C30 N9 C35 119.4(8) . . ?
C30 N9 C33 118.5(8) . . ?
C35 N9 C33 115.9(8) . . ?
C30A N9A C33A 121.9(10) . . ?
C30A N9A C35A 119.6(10) . . ?
C33A N9A C35A 115.5(9) . . ?
N11 N10 C37 114.0(3) . . ?
N11 N10 P2 113.8(2) . . ?
C37 N10 P2 118.5(3) . . ?
C38 N11 N10 114.5(3) . . ?
C38 N11 Zn3 128.2(3) . . ?
N10 N11 Zn3 117.0(2) . . ?
C42 N12 C47 123.7(4) . . ?
C42 N12 C45 121.7(4) . . ?
C47 N12 C45 114.6(4) . . ?
N14 N13 C49 113.1(3) . . ?
N14 N13 P2 113.4(2) . . ?
C49 N13 P2 119.2(3) . . ?
C50 N14 N13 113.2(3) . . ?
C50 N14 Zn3 129.6(3) . . ?
N13 N14 Zn3 117.0(2) . . ?
C54 N15 C59 121.8(4) . . ?
C54 N15 C57 121.2(4) . . ?
C59 N15 C57 116.2(4) . . ?
N17 N16 C61 113.2(3) . . ?
N17 N16 P2 113.2(2) . . ?
C61 N16 P2 118.7(3) . . ?
C62 N17 N16 112.4(3) . . ?
C62 N17 Zn3 129.5(3) . . ?
N16 N17 Zn3 117.3(2) . . ?
C66 N18 C69 122.2(7) . . ?
C66 N18 C71 118.0(8) . . ?
C69 N18 C71 117.8(8) . . ?
C66A N18A C69A 121.2(9) . . ?
C66A N18A C71A 120.6(9) . . ?
C69A N18A C71A 117.3(9) . . ?
C4 O1 Zn1 133.1(3) . . ?
C4 O1 Zn2 126.6(2) . . ?
Zn1 O1 Zn2 87.62(10) . . ?
C16 O2 Zn1 134.2(3) . . ?
C16 O2 Zn2 134.1(2) . . ?
Zn1 O2 Zn2 85.85(10) . . ?
C28 O3 Zn2 130.8(3) . . ?
C28 O3 Zn1 133.9(2) . . ?
Zn2 O3 Zn1 86.94(10) . . ?
C40 O4 Zn3 133.3(2) . . ?
C40 O4 Zn2 126.7(3) . . ?
Zn3 O4 Zn2 87.63(10) . . ?
C52 O5 Zn2 134.7(2) . . ?
C52 O5 Zn3 133.8(3) . . ?
Zn2 O5 Zn3 87.17(10) . . ?
C64 O6 Zn3 134.5(3) . . ?
C64 O6 Zn2 135.4(3) . . ?
Zn3 O6 Zn2 87.12(11) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 C3 126.3(4) . . ?
N2 C2 H2A 116.8 . . ?
C3 C2 H2A 116.8 . . ?
C8 C3 C4 117.1(4) . . ?
C8 C3 C2 117.2(4) . . ?
C4 C3 C2 125.6(4) . . ?
O1 C4 C5 119.3(4) . . ?
O1 C4 C3 121.2(4) . . ?
C5 C4 C3 119.6(4) . . ?
C4 C5 C6 122.7(4) . . ?
C4 C5 H5A 118.6 . . ?
C6 C5 H5A 118.6 . . ?
N3 C6 C5 121.3(4) . . ?
N3 C6 C7 121.2(4) . . ?
C5 C6 C7 117.5(4) . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C7 C8 C3 122.8(4) . . ?
C7 C8 H8A 118.6 . . ?
C3 C8 H8A 118.6 . . ?
N3 C9 C10 113.1(4) . . ?
N3 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N3 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 111.8(5) . . ?
N3 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 C15 126.4(4) . . ?
N5 C14 H14A 116.8 . . ?
C15 C14 H14A 116.8 . . ?
C20 C15 C14 117.9(4) . . ?
C20 C15 C16 117.2(4) . . ?
C14 C15 C16 124.9(4) . . ?
O2 C16 C17 120.2(4) . . ?
O2 C16 C15 120.7(4) . . ?
C17 C16 C15 119.1(4) . . ?
C18 C17 C16 122.5(4) . . ?
C18 C17 H17A 118.8 . . ?
C16 C17 H17A 118.8 . . ?
N6 C18 C17 121.1(5) . . ?
N6 C18 C19 121.0(4) . . ?
C17 C18 C19 117.9(4) . . ?
C20 C19 C18 119.6(5) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C19 C20 C15 123.7(5) . . ?
C19 C20 H20A 118.2 . . ?
C15 C20 H20A 118.2 . . ?
N6 C21 C22 114.1(4) . . ?
N6 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
N6 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N6 117.3(10) . . ?
C24 C23 H23A 108.0 . . ?
N6 C23 H23A 108.0 . . ?
C24 C23 H23B 108.0 . . ?
N6 C23 H23B 108.0 . . ?
H23A C23 H23B 107.2 . . ?
N6 C23A C24A 105.4(15) . . ?
N6 C23A H23C 110.7 . . ?
C24A C23A H23C 110.7 . . ?
N6 C23A H23D 110.7 . . ?
C24A C23A H23D 110.7 . . ?
H23C C23A H23D 108.8 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
N7 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N8 C26 C27 126.8(4) . . ?
N8 C26 H26A 116.6 . . ?
C27 C26 H26A 116.6 . . ?
C32A C27 C28 116.8(5) . . ?
C32A C27 C26 116.3(5) . . ?
C28 C27 C26 124.7(4) . . ?
C32A C27 C32 27.1(4) . . ?
C28 C27 C32 115.7(5) . . ?
C26 C27 C32 118.4(5) . . ?
O3 C28 C29 118.8(4) . . ?
O3 C28 C27 121.0(4) . . ?
C29 C28 C27 120.1(4) . . ?
C30A C29 C28 119.9(7) . . ?
C30A C29 C30 20.4(6) . . ?
C28 C29 C30 120.9(5) . . ?
N9 C30 C31 120.2(9) . . ?
N9 C30 C29 121.4(8) . . ?
C31 C30 C29 118.1(9) . . ?
C32 C31 C30 120.7(9) . . ?
C32 C31 H31A 119.7 . . ?
C30 C31 H31A 119.7 . . ?
C31 C32 C27 122.3(8) . . ?
C31 C32 H32A 118.8 . . ?
C27 C32 H32A 118.8 . . ?
C34 C33 N9 115.4(9) . . ?
C34 C33 H33A 108.4 . . ?
N9 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
N9 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
N9 C35 C36 114.2(9) . . ?
N9 C35 H35A 108.7 . . ?
C36 C35 H35A 108.7 . . ?
N9 C35 H35B 108.7 . . ?
C36 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
N9A C30A C29 118.0(11) . . ?
N9A C30A C31A 123.0(12) . . ?
C29 C30A C31A 119.0(11) . . ?
C32A C31A C30A 119.9(11) . . ?
C32A C31A H31B 120.0 . . ?
C30A C31A H31B 120.0 . . ?
C31A C32A C27 122.7(9) . . ?
C31A C32A H32B 118.7 . . ?
C27 C32A H32B 118.7 . . ?
N9A C33A C34 113.0(7) . . ?
N9A C33A H33D 109.0 . . ?
C34 C33A H33D 109.0 . . ?
N9A C33A H33C 109.0 . . ?
C34 C33A H33C 109.0 . . ?
H33D C33A H33C 107.8 . . ?
N9A C35A C36A 109.7(8) . . ?
N9A C35A H35C 109.7 . . ?
C36A C35A H35C 109.7 . . ?
N9A C35A H35D 109.7 . . ?
C36A C35A H35D 109.7 . . ?
H35C C35A H35D 108.2 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
N10 C37 H37A 109.5 . . ?
N10 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N10 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N11 C38 C39 126.3(4) . . ?
N11 C38 H38A 116.8 . . ?
C39 C38 H38A 116.8 . . ?
C44 C39 C38 119.3(4) . . ?
C44 C39 C40 116.3(4) . . ?
C38 C39 C40 124.4(4) . . ?
O4 C40 C41 119.3(3) . . ?
O4 C40 C39 121.4(3) . . ?
C41 C40 C39 119.3(4) . . ?
C42 C41 C40 123.3(4) . . ?
C42 C41 H41A 118.4 . . ?
C40 C41 H41A 118.4 . . ?
N12 C42 C41 120.0(4) . . ?
N12 C42 C43 122.5(4) . . ?
C41 C42 C43 117.5(4) . . ?
C44 C43 C42 119.8(4) . . ?
C44 C43 H43A 120.1 . . ?
C42 C43 H43A 120.1 . . ?
C43 C44 C39 123.6(4) . . ?
C43 C44 H44A 118.2 . . ?
C39 C44 H44A 118.2 . . ?
N12 C45 C46 113.1(4) . . ?
N12 C45 H45A 109.0 . . ?
C46 C45 H45A 109.0 . . ?
N12 C45 H45B 109.0 . . ?
C46 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N12 C47 C48 112.0(4) . . ?
N12 C47 H47A 109.2 . . ?
C48 C47 H47A 109.2 . . ?
N12 C47 H47B 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N13 C49 H49A 109.5 . . ?
N13 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N13 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N14 C50 C51 126.3(4) . . ?
N14 C50 H50A 116.8 . . ?
C51 C50 H50A 116.8 . . ?
C56 C51 C50 118.5(4) . . ?
C56 C51 C52 116.9(4) . . ?
C50 C51 C52 124.6(4) . . ?
O5 C52 C53 119.4(4) . . ?
O5 C52 C51 121.3(4) . . ?
C53 C52 C51 119.3(4) . . ?
C52 C53 C54 122.6(4) . . ?
C52 C53 H53A 118.7 . . ?
C54 C53 H53A 118.7 . . ?
N15 C54 C53 120.7(4) . . ?
N15 C54 C55 121.3(4) . . ?
C53 C54 C55 117.9(4) . . ?
C56 C55 C54 119.6(4) . . ?
C56 C55 H55A 120.2 . . ?
C54 C55 H55A 120.2 . . ?
C55 C56 C51 123.6(4) . . ?
C55 C56 H56A 118.2 . . ?
C51 C56 H56A 118.2 . . ?
N15 C57 C58 114.0(4) . . ?
N15 C57 H57A 108.7 . . ?
C58 C57 H57A 108.7 . . ?
N15 C57 H57B 108.7 . . ?
C58 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N15 C59 C60 113.0(4) . . ?
N15 C59 H59A 109.0 . . ?
C60 C59 H59A 109.0 . . ?
N15 C59 H59B 109.0 . . ?
C60 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N16 C61 H61A 109.5 . . ?
N16 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N16 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N17 C62 C63A 122.9(6) . . ?
N17 C62 C63 124.7(5) . . ?
C63A C62 C63 18.6(5) . . ?
O6 C64 C65 119.6(4) . . ?
O6 C64 C63A 120.0(5) . . ?
C65 C64 C63A 120.1(5) . . ?
O6 C64 C63 119.2(5) . . ?
C65 C64 C63 119.6(5) . . ?
C63A C64 C63 18.6(5) . . ?
C66A C65 C64 120.5(5) . . ?
C66A C65 C66 26.9(4) . . ?
C64 C65 C66 118.7(5) . . ?
C68 C63 C62 118.6(8) . . ?
C68 C63 C64 118.2(8) . . ?
C62 C63 C64 121.8(7) . . ?
N18 C66 C67 121.8(8) . . ?
N18 C66 C65 117.9(7) . . ?
C67 C66 C65 119.7(7) . . ?
C68 C67 C66 120.4(9) . . ?
C68 C67 H67A 119.8 . . ?
C66 C67 H67A 119.8 . . ?
C67 C68 C63 122.9(9) . . ?
C67 C68 H68A 118.5 . . ?
C63 C68 H68A 118.5 . . ?
N18 C69 C70 113.5(9) . . ?
N18 C69 H69A 108.9 . . ?
C70 C69 H69A 108.9 . . ?
N18 C69 H69B 108.9 . . ?
C70 C69 H69B 108.9 . . ?
H69A C69 H69B 107.7 . . ?
C72 C71 N18 143(3) . . ?
C72 C71 H71A 101.3 . . ?
N18 C71 H71A 101.3 . . ?
C72 C71 H71B 101.3 . . ?
N18 C71 H71B 101.3 . . ?
H71A C71 H71B 104.5 . . ?
C68A C63A C64 116.5(8) . . ?
C68A C63A C62 117.0(8) . . ?
C64 C63A C62 124.9(8) . . ?
N18A C66A C65 120.8(8) . . ?
N18A C66A C67A 120.0(9) . . ?
C65 C66A C67A 119.2(8) . . ?
C68A C67A C66A 119.9(9) . . ?
C68A C67A H67B 120.1 . . ?
C66A C67A H67B 120.1 . . ?
C67A C68A C63A 122.9(10) . . ?
C67A C68A H68B 118.6 . . ?
C63A C68A H68B 118.6 . . ?
N18A C69A C70A 113.7(10) . . ?
N18A C69A H69C 108.8 . . ?
C70A C69A H69C 108.8 . . ?
N18A C69A H69D 108.8 . . ?
C70A C69A H69D 108.8 . . ?
H69C C69A H69D 107.7 . . ?
C69A C70A H70D 109.5 . . ?
C69A C70A H70E 109.5 . . ?
H70D C70A H70E 109.5 . . ?
C69A C70A H70F 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C72A C71A N18A 163.6(16) . . ?
C72A C71A H71C 95.1 . . ?
N18A C71A H71C 95.1 . . ?
C72A C71A H71D 95.1 . . ?
N18A C71A H71D 95.1 . . ?
H71C C71A H71D 103.2 . . ?
C71A C72A H72D 109.5 . . ?
C71A C72A H72E 109.5 . . ?
H72D C72A H72E 109.5 . . ?
C71A C72A H72F 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C79 C74 C75 118.3(5) . . ?
C79 C74 C73 119.6(6) . . ?
C75 C74 C73 122.1(6) . . ?
C74 C75 C76 121.1(5) . . ?
C74 C75 H75A 119.4 . . ?
C76 C75 H75A 119.4 . . ?
C77 C76 C75 119.2(6) . . ?
C77 C76 H76A 120.4 . . ?
C75 C76 H76A 120.4 . . ?
C76 C77 C78 120.3(6) . . ?
C76 C77 H77A 119.8 . . ?
C78 C77 H77A 119.8 . . ?
C79 C78 C77 119.9(6) . . ?
C79 C78 H78A 120.1 . . ?
C77 C78 H78A 120.1 . . ?
C78 C79 C74 121.2(6) . . ?
C78 C79 H79A 119.4 . . ?
C74 C79 H79A 119.4 . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C80 C81 C82 117.2(10) . . ?
C80 C81 C83 124.9(11) . 7_566 ?
C82 C81 C83 117.9(8) . 7_566 ?
C83 C82 C81 121.5(8) . . ?
C83 C82 H82A 119.3 . . ?
C81 C82 H82A 119.3 . . ?
C82 C83 C81 120.6(8) . 7_566 ?
C82 C83 H83A 119.7 . . ?
C81 C83 H83A 119.7 7_566 . ?
Cl3 C84 C85 6.3(7) . . ?
Cl3 C84 Cl3A 17.3(7) . . ?
C85 C84 Cl3A 23.4(7) . . ?
C84 C85 C86 126.0(11) . . ?
C84 C85 C90 113.1(11) . . ?
C86 C85 C90 120.0 . . ?
C87 C86 C85 120.0 . . ?
C86 C87 C88 120.0 . . ?
C87 C88 C89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C89 C90 C85 120.0 . . ?
Cl1 C91 Cl2 123.1(15) . . ?
Cl1 C91 Cl3 90.9(12) . . ?
Cl2 C91 Cl3 116.5(13) . . ?
C84 Cl3 C91 147.1(13) . . ?
C33 C34 C33A 9.3(6) . . ?
Cl1A C91A Cl3A 135.6(16) . . ?
Cl1A C91A Cl2A 110.0(11) . . ?
Cl3A C91A Cl2A 112.1(13) . . ?
C91A Cl3A C84 141.0(13) . . ?
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 2.046(3) . ?
Zn1 O3 2.085(3) . ?
Zn1 N5 2.095(3) . ?
Zn1 O2 2.105(3) . ?
Zn1 N8 2.109(3) . ?
Zn1 N2 2.146(3) . ?
Zn1 Zn2 2.8690(7) . ?
Zn2 O5 2.080(3) . ?
Zn2 O3 2.085(3) . ?
Zn2 O6 2.089(3) . ?
Zn2 O1 2.098(3) . ?
Zn2 O4 2.103(3) . ?
Zn2 O2 2.108(3) . ?
Zn2 Zn3 2.8712(7) . ?
Zn3 O4 2.044(3) . ?
Zn3 O6 2.077(3) . ?
Zn3 O5 2.084(3) . ?
Zn3 N14 2.094(3) . ?
Zn3 N17 2.095(4) . ?
Zn3 N11 2.113(3) . ?
P1 N1 1.659(3) . ?
P1 N4 1.674(3) . ?
P1 N7 1.674(4) . ?
P1 S1 1.9375(15) . ?
P2 N10 1.672(4) . ?
P2 N16 1.675(4) . ?
P2 N13 1.679(3) . ?
P2 S2 1.9361(15) . ?
N1 N2 1.441(4) . ?
N1 C1 1.449(6) . ?
N2 C2 1.292(5) . ?
N3 C6 1.371(5) . ?
N3 C9 1.463(6) . ?
N3 C11 1.472(6) . ?
N4 N5 1.456(4) . ?
N4 C13 1.475(5) . ?
N5 C14 1.301(5) . ?
N6 C18 1.379(6) . ?
N6 C23A 1.418(17) . ?
N6 C21 1.461(6) . ?
N6 C23 1.532(13) . ?
N7 N8 1.448(4) . ?
N7 C25 1.470(5) . ?
N8 C26 1.288(5) . ?
N9 C30 1.411(14) . ?
N9 C35 1.419(12) . ?
N9 C33 1.486(13) . ?
N9A C30A 1.376(17) . ?
N9A C33A 1.447(14) . ?
N9A C35A 1.469(14) . ?
N10 N11 1.461(4) . ?
N10 C37 1.474(5) . ?
N11 C38 1.289(5) . ?
N12 C42 1.376(5) . ?
N12 C47 1.446(6) . ?
N12 C45 1.464(5) . ?
N13 N14 1.453(4) . ?
N13 C49 1.469(5) . ?
N14 C50 1.297(5) . ?
N15 C54 1.379(5) . ?
N15 C59 1.451(5) . ?
N15 C57 1.458(5) . ?
N16 N17 1.456(4) . ?
N16 C61 1.465(5) . ?
N17 C62 1.300(5) . ?
N18 C66 1.381(11) . ?
N18 C69 1.465(12) . ?
N18 C71 1.575(15) . ?
N18A C66A 1.384(12) . ?
N18A C69A 1.427(15) . ?
N18A C71A 1.431(14) . ?
O1 C4 1.322(5) . ?
O2 C16 1.312(5) . ?
O3 C28 1.308(5) . ?
O4 C40 1.322(5) . ?
O5 C52 1.313(5) . ?
O6 C64 1.299(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.430(5) . ?
C2 H2A 0.9500 . ?
C3 C8 1.414(6) . ?
C3 C4 1.419(6) . ?
C4 C5 1.396(6) . ?
C5 C6 1.397(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.418(6) . ?
C7 C8 1.371(6) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.513(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.520(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.420(5) . ?
C14 H14A 0.9500 . ?
C15 C20 1.403(6) . ?
C15 C16 1.431(6) . ?
C16 C17 1.397(5) . ?
C17 C18 1.396(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.428(7) . ?
C19 C20 1.359(6) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.513(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.50(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23A C24A 1.51(3) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.426(6) . ?
C26 H26A 0.9500 . ?
C27 C32A 1.403(10) . ?
C27 C28 1.418(6) . ?
C27 C32 1.479(10) . ?
C28 C29 1.406(6) . ?
C29 C30A 1.399(14) . ?
C29 C30 1.436(12) . ?
C30 C31 1.424(13) . ?
C31 C32 1.337(12) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.319(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C35 C36 1.538(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C30A C31A 1.419(17) . ?
C31A C32A 1.360(14) . ?
C31A H31B 0.9500 . ?
C32A H32B 0.9500 . ?
C33A C34 1.712(11) . ?
C33A H33D 0.9900 . ?
C33A H33C 0.9900 . ?
C35A C36A 1.502(16) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.433(6) . ?
C38 H38A 0.9500 . ?
C39 C44 1.397(6) . ?
C39 C40 1.433(5) . ?
C40 C41 1.382(5) . ?
C41 C42 1.381(6) . ?
C41 H41A 0.9500 . ?
C42 C43 1.412(6) . ?
C43 C44 1.367(6) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.527(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.489(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.424(6) . ?
C50 H50A 0.9500 . ?
C51 C56 1.410(6) . ?
C51 C52 1.427(6) . ?
C52 C53 1.390(6) . ?
C53 C54 1.400(6) . ?
C53 H53A 0.9500 . ?
C54 C55 1.418(6) . ?
C55 C56 1.361(6) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C58 1.501(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.518(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63A 1.448(11) . ?
C62 C63 1.461(10) . ?
C64 C65 1.404(5) . ?
C64 C63A 1.433(11) . ?
C64 C63 1.463(10) . ?
C65 C66A 1.403(10) . ?
C65 C66 1.458(10) . ?
C63 C68 1.409(13) . ?
C66 C67 1.413(12) . ?
C67 C68 1.347(12) . ?
C67 H67A 0.9500 . ?
C68 H68A 0.9500 . ?
C69 C70 1.532(16) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 0.617(18) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C63A C68A 1.424(14) . ?
C66A C67A 1.411(13) . ?
C67A C68A 1.357(12) . ?
C67A H67B 0.9500 . ?
C68A H68B 0.9500 . ?
C69A C70A 1.573(17) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C71A C72A 1.032(17) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C73 C74 1.495(7) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C79 1.379(8) . ?
C74 C75 1.383(7) . ?
C75 C76 1.389(7) . ?
C75 H75A 0.9500 . ?
C76 C77 1.371(8) . ?
C76 H76A 0.9500 . ?
C77 C78 1.379(8) . ?
C77 H77A 0.9500 . ?
C78 C79 1.371(8) . ?
C78 H78A 0.9500 . ?
C79 H79A 0.9500 . ?
C80 C81 1.368(14) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.385(10) . ?
C81 C83 1.403(10) 7_566 ?
C82 C83 1.366(10) . ?
C82 H82A 0.9500 . ?
C83 C81 1.403(10) 7_566 ?
C83 H83A 0.9500 . ?
C84 Cl3 1.193(19) . ?
C84 C85 1.35(2) . ?
C84 Cl3A 1.73(2) . ?
C85 C86 1.3900 . ?
C85 C90 1.3900 . ?
C86 C87 1.3900 . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?
C89 C90 1.3900 . ?
C91 Cl1 1.63(3) . ?
C91 Cl2 1.69(3) . ?
C91 Cl3 1.87(2) . ?
Cl2A C91A 1.96(2) . ?
C91A Cl1A 1.56(2) . ?
C91A Cl3A 1.58(2) . ?
