#------------------------------------------------------------------------------
#$Date: 2019-06-21 10:22:23 +0300 (Fri, 21 Jun 2019) $
#$Revision: 216447 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/18/1551826.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_1551826
loop_
_publ_author_name
'Jia-Cheng Chang'
'Shin-Han Tseng'
'Chien-Chen Lai'
'Yi-Hung Liu'
'Shie-Ming Peng'
'Sheng-Hsien Chiu'
_publ_section_title
;
 Mechanically interlocked daisy-chain-like structures as multidimensional
 molecular muscles
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              128
_journal_page_last               134
_journal_paper_doi               10.1038/nchem.2608
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C194 H201 Cl8 N27 O54 Zn4'
_chemical_formula_weight         4319.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                92.087(3)
_cell_angle_beta                 91.400(3)
_cell_angle_gamma                112.299(4)
_cell_formula_units_Z            2
_cell_length_a                   20.5708(8)
_cell_length_b                   21.4332(8)
_cell_length_c                   24.3151(8)
_cell_measurement_reflns_used    9405
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.1020
_cell_measurement_theta_min      3.5960
_cell_volume                     9903.7(7)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_molecular_graphics    OLEX2
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.2496
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Agilent Xcalibur, Atlas, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_unetI/netI     0.1354
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            57053
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.999
_diffrn_reflns_theta_min         3.130
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.297
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       plate
_exptl_crystal_F_000             4484
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.121
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.314
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2591
_refine_ls_number_reflns         35553
_refine_ls_number_restraints     676
_refine_ls_restrained_S_all      1.343
_refine_ls_R_factor_all          0.2255
_refine_ls_R_factor_gt           0.1330
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3079
_refine_ls_wR_factor_ref         0.3727
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14225
_reflns_number_total             35553
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2608-s2.cif
_cod_data_source_block           ic16899
_cod_database_code               1551826
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.79900(8) 0.57944(7) 0.18837(6) 0.0689(4) Uani 1 1 d . . . . .
Zn2 Zn 0.71165(7) 0.85941(7) 0.49475(6) 0.0724(4) Uani 1 1 d . . . . .
Zn3 Zn 0.29552(7) 0.47526(6) 0.32051(5) 0.0603(4) Uani 1 1 d . . . . .
Zn4 Zn 0.54014(7) 0.88039(7) 0.10840(6) 0.0679(4) Uani 1 1 d . . . . .
O1 O 0.9000(4) 0.6659(4) 0.1845(3) 0.073(2) Uani 1 1 d . . . . .
O2 O 0.9243(4) 0.4751(5) 0.3906(4) 0.094(3) Uani 1 1 d . . . . .
O3 O 0.7889(4) 0.3944(4) 0.4302(4) 0.089(2) Uani 1 1 d . . . . .
O4 O 0.6477(4) 0.3785(3) 0.4547(3) 0.075(2) Uani 1 1 d . . . . .
O5 O 0.6812(3) 0.5442(3) 0.1976(3) 0.0595(17) Uani 1 1 d . . . . .
O6 O 0.6893(4) 0.8750(4) 0.4108(3) 0.080(2) Uani 1 1 d . . . . .
O7 O 0.3445(8) 0.8207(8) 0.4450(8) 0.212(4) Uani 1 1 d D U . . .
O8 O 0.3453(7) 0.8181(7) 0.5812(7) 0.177(4) Uani 1 1 d . U . . .
O9 O 0.4430(5) 0.7940(4) 0.6578(4) 0.098(3) Uani 1 1 d . . . . .
O10 O 0.7445(4) 0.8027(4) 0.5588(3) 0.079(2) Uani 1 1 d . . . . .
O11 O 0.3989(4) 0.4634(3) 0.3289(3) 0.073(2) Uani 1 1 d . . . . .
O12 O 0.2921(5) 0.3393(6) 0.0664(4) 0.127(3) Uani 1 1 d . U . . .
O13 O 0.1500(5) 0.3064(4) 0.0294(4) 0.099(3) Uani 1 1 d . . . . .
O14 O 0.0668(5) 0.3439(6) 0.0988(5) 0.136(4) Uani 1 1 d . . . . .
O15 O 0.2308(3) 0.5381(3) 0.3304(3) 0.075(2) Uani 1 1 d . . . . .
O16 O 0.5130(4) 0.8901(3) 0.1963(3) 0.074(2) Uani 1 1 d . . . . .
O17 O 0.8679(4) 1.0875(4) 0.2252(4) 0.091(3) Uani 1 1 d . . . . .
O18 O 0.9447(5) 1.1287(5) 0.1271(4) 0.104(3) Uani 1 1 d . . . . .
O19 O 0.8767(4) 1.0322(4) 0.0394(4) 0.095(3) Uani 1 1 d . . . . .
O20 O 0.5385(4) 0.8117(3) 0.0335(3) 0.077(2) Uani 1 1 d . . . . .
N1 N 0.7718(4) 0.6586(4) 0.1669(3) 0.061(2) Uani 1 1 d . . . . .
N2 N 0.6405(4) 0.8826(4) 0.1212(3) 0.061(2) Uani 1 1 d . . . . .
N3 N 0.5988(4) 0.9838(4) 0.1121(4) 0.068(2) Uani 1 1 d . . . . .
N4 N 0.5103(5) 1.3090(5) 0.1462(5) 0.096(3) Uani 1 1 d . . . . .
H4A H 0.4688 1.3017 0.1594 0.115 Uiso 1 1 calc R U . . .
H4B H 0.5371 1.3497 0.1367 0.115 Uiso 1 1 calc R U . . .
N5 N 0.7473(4) 0.7983(5) 0.4510(4) 0.072(2) Uani 1 1 d . . . . .
N6 N 0.8021(5) 0.5930(5) 0.2738(4) 0.075(3) Uani 1 1 d . . . . .
N7 N 0.8055(4) 0.4888(5) 0.2104(4) 0.069(2) Uani 1 1 d . . . . .
N8 N 0.8450(6) 0.1785(5) 0.0545(5) 0.109(4) Uani 1 1 d . . . . .
H8A H 0.8554 0.1461 0.0688 0.131 Uiso 1 1 calc R U . . .
H8B H 0.8383 0.1786 0.0186 0.131 Uiso 1 1 calc R U . . .
N9 N 0.3610(4) 0.5615(4) 0.3653(3) 0.061(2) Uani 1 1 d . . . . .
N10 N 0.6009(4) 0.8102(4) 0.4989(3) 0.063(2) Uani 1 1 d . . . . .
N11 N 0.6896(5) 0.9217(4) 0.5497(4) 0.076(3) Uani 1 1 d . . . . .
N12 N 0.9529(5) 1.1731(5) 0.7673(4) 0.101(4) Uani 1 1 d . . . . .
H12A H 0.9966 1.1860 0.7570 0.121 Uiso 1 1 calc R U . . .
H12B H 0.9440 1.1861 0.8000 0.121 Uiso 1 1 calc R U . . .
N13 N 0.4732(4) 0.7862(4) 0.1274(3) 0.058(2) Uani 1 1 d . . . . .
N14 N 0.3087(4) 0.5051(4) 0.2384(3) 0.055(2) Uani 1 1 d . . . . .
N15 N 0.2324(4) 0.3849(4) 0.2763(3) 0.062(2) Uani 1 1 d . . . . .
N16 N 0.0024(6) 0.0256(5) 0.3702(4) 0.109(4) Uani 1 1 d . . . . .
H16A H -0.0024 -0.0141 0.3555 0.131 Uiso 1 1 calc R U . . .
H16B H -0.0183 0.0284 0.4009 0.131 Uiso 1 1 calc R U . . .
C1 C 0.6505(5) 0.5928(5) 0.1876(5) 0.068(3) Uani 1 1 d . . . . .
H1A H 0.6282 0.6012 0.2212 0.082 Uiso 1 1 calc R U . . .
H1B H 0.6138 0.5754 0.1576 0.082 Uiso 1 1 calc R U . . .
C2 C 0.7062(6) 0.6567(5) 0.1719(4) 0.065(3) Uani 1 1 d . . . . .
C3 C 0.6904(5) 0.7123(5) 0.1623(4) 0.062(3) Uani 1 1 d . . . . .
H3A H 0.6439 0.7104 0.1666 0.074 Uiso 1 1 calc R U . . .
C4 C 0.7433(6) 0.7723(5) 0.1460(4) 0.065(3) Uani 1 1 d . . . . .
C5 C 0.8093(6) 0.7715(5) 0.1383(4) 0.066(3) Uani 1 1 d . . . . .
H5A H 0.8452 0.8098 0.1248 0.079 Uiso 1 1 calc R U . . .
C6 C 0.8233(6) 0.7150(5) 0.1503(4) 0.068(3) Uani 1 1 d . . . . .
C7 C 0.8955(5) 0.7138(5) 0.1466(5) 0.069(3) Uani 1 1 d . . . . .
H7A H 0.9030 0.7003 0.1087 0.083 Uiso 1 1 calc R U . . .
H7B H 0.9317 0.7591 0.1565 0.083 Uiso 1 1 calc R U . . .
C8 C 0.9671(6) 0.6570(6) 0.1844(5) 0.081(3) Uani 1 1 d . . . . .
H8C H 1.0066 0.7011 0.1818 0.097 Uiso 1 1 calc R U . . .
H8D H 0.9680 0.6270 0.1527 0.097 Uiso 1 1 calc R U . . .
C9 C 0.9728(6) 0.6261(7) 0.2376(5) 0.077(3) Uani 1 1 d . . . . .
C10 C 0.9736(6) 0.6583(7) 0.2875(6) 0.087(4) Uani 1 1 d . . . . .
H10A H 0.9707 0.7015 0.2885 0.104 Uiso 1 1 calc R U . . .
C11 C 0.9784(6) 0.6295(7) 0.3358(6) 0.088(4) Uani 1 1 d . . . . .
H11A H 0.9775 0.6526 0.3696 0.106 Uiso 1 1 calc R U . . .
C12 C 0.9845(6) 0.5687(8) 0.3367(7) 0.092(4) Uani 1 1 d . . . . .
C13 C 0.9849(6) 0.5348(8) 0.2876(8) 0.108(5) Uani 1 1 d . . . . .
H13A H 0.9887 0.4920 0.2882 0.130 Uiso 1 1 calc R U . . .
C14 C 0.9798(6) 0.5620(7) 0.2362(6) 0.086(4) Uani 1 1 d . . . . .
H14A H 0.9810 0.5389 0.2024 0.103 Uiso 1 1 calc R U . . .
C15 C 0.9857(6) 0.5346(8) 0.3903(6) 0.104(5) Uani 1 1 d . . . . .
H15A H 1.0281 0.5234 0.3932 0.125 Uiso 1 1 calc R U . . .
H15B H 0.9870 0.5653 0.4221 0.125 Uiso 1 1 calc R U . . .
C16 C 0.9188(7) 0.4431(7) 0.4418(6) 0.101(5) Uani 1 1 d . . . . .
H16C H 0.9154 0.4732 0.4725 0.121 Uiso 1 1 calc R U . . .
H16D H 0.9602 0.4315 0.4492 0.121 Uiso 1 1 calc R U . . .
C17 C 0.8523(7) 0.3797(7) 0.4357(5) 0.091(4) Uani 1 1 d . . . . .
H17A H 0.8551 0.3524 0.4029 0.109 Uiso 1 1 calc R U . . .
H17B H 0.8491 0.3526 0.4684 0.109 Uiso 1 1 calc R U . . .
C18 C 0.7672(7) 0.4101(7) 0.4820(5) 0.088(4) Uani 1 1 d . . . . .
H18A H 0.8072 0.4461 0.5021 0.105 Uiso 1 1 calc R U . . .
H18B H 0.7521 0.3696 0.5044 0.105 Uiso 1 1 calc R U . . .
C19 C 0.7087(5) 0.4328(5) 0.4743(5) 0.071(3) Uani 1 1 d . . . . .
H19A H 0.6996 0.4516 0.5097 0.086 Uiso 1 1 calc R U . . .
H19B H 0.7214 0.4689 0.4476 0.086 Uiso 1 1 calc R U . . .
C20 C 0.5943(6) 0.4026(5) 0.4349(4) 0.075(3) Uani 1 1 d . . . . .
H20A H 0.5954 0.4413 0.4590 0.090 Uiso 1 1 calc R U . . .
H20B H 0.5472 0.3662 0.4365 0.090 Uiso 1 1 calc R U . . .
C21 C 0.6070(5) 0.4239(5) 0.3777(4) 0.063(3) Uani 1 1 d . . . . .
C22 C 0.6112(6) 0.3807(5) 0.3342(5) 0.074(3) Uani 1 1 d . . . . .
H22A H 0.6081 0.3367 0.3425 0.089 Uiso 1 1 calc R U . . .
C23 C 0.6193(6) 0.3983(5) 0.2815(4) 0.067(3) Uani 1 1 d . . . . .
H23A H 0.6209 0.3663 0.2540 0.081 Uiso 1 1 calc R U . . .
C24 C 0.6253(5) 0.4606(5) 0.2665(4) 0.063(3) Uani 1 1 d . . . . .
C25 C 0.6222(5) 0.5052(5) 0.3081(4) 0.060(3) Uani 1 1 d . . . . .
H25A H 0.6270 0.5496 0.2993 0.072 Uiso 1 1 calc R U . . .
C26 C 0.6122(5) 0.4864(5) 0.3621(4) 0.065(3) Uani 1 1 d . . . . .
H26A H 0.6089 0.5180 0.3892 0.078 Uiso 1 1 calc R U . . .
C27 C 0.6322(5) 0.4759(5) 0.2070(4) 0.064(3) Uani 1 1 d . . . . .
H27A H 0.6483 0.4432 0.1876 0.077 Uiso 1 1 calc R U . . .
H27B H 0.5853 0.4696 0.1909 0.077 Uiso 1 1 calc R U . . .
C28 C 0.6565(6) 0.8277(6) 0.1269(4) 0.077(4) Uani 1 1 d . . . . .
H28A H 0.6195 0.7843 0.1247 0.092 Uiso 1 1 calc R U . . .
C29 C 0.7265(6) 0.8323(5) 0.1361(4) 0.067(3) Uani 1 1 d . . . . .
C30 C 0.7799(6) 0.8984(5) 0.1370(4) 0.066(3) Uani 1 1 d . . . . .
H30A H 0.8279 0.9048 0.1433 0.079 Uiso 1 1 calc R U . . .
C31 C 0.7618(5) 0.9520(5) 0.1289(4) 0.068(3) Uani 1 1 d . . . . .
H31A H 0.7974 0.9959 0.1279 0.081 Uiso 1 1 calc R U . . .
C32 C 0.6933(6) 0.9436(4) 0.1222(4) 0.065(3) Uani 1 1 d . . . . .
C33 C 0.6691(6) 0.9998(5) 0.1200(4) 0.070(3) Uani 1 1 d . . . . .
C34 C 0.7144(6) 1.0674(5) 0.1286(5) 0.071(3) Uani 1 1 d . . . . .
H34A H 0.7638 1.0797 0.1327 0.086 Uiso 1 1 calc R U . . .
C35 C 0.6845(5) 1.1167(5) 0.1312(5) 0.073(3) Uani 1 1 d . . . . .
H35A H 0.7144 1.1625 0.1393 0.087 Uiso 1 1 calc R U . . .
C36 C 0.6143(5) 1.1009(5) 0.1226(4) 0.062(3) Uani 1 1 d . . . . .
C37 C 0.5722(6) 1.0333(5) 0.1136(4) 0.069(3) Uani 1 1 d . . . . .
H37A H 0.5229 1.0208 0.1083 0.083 Uiso 1 1 calc R U . . .
C38 C 0.5843(5) 1.1523(5) 0.1281(4) 0.066(3) Uani 1 1 d . . . . .
C39 C 0.6253(6) 1.2178(5) 0.1122(5) 0.071(3) Uani 1 1 d . . . . .
H39A H 0.6702 1.2271 0.0974 0.086 Uiso 1 1 calc R U . . .
C40 C 0.5992(6) 1.2690(5) 0.1183(5) 0.074(3) Uani 1 1 d . . . . .
H40A H 0.6265 1.3130 0.1072 0.089 Uiso 1 1 calc R U . . .
C41 C 0.5335(7) 1.2568(5) 0.1405(5) 0.075(3) Uani 1 1 d . . . . .
C42 C 0.4939(6) 1.1927(6) 0.1547(4) 0.076(3) Uani 1 1 d . . . . .
H42A H 0.4485 1.1833 0.1687 0.091 Uiso 1 1 calc R U . . .
C43 C 0.5198(6) 1.1400(5) 0.1489(4) 0.062(3) Uani 1 1 d . . . . .
H43A H 0.4919 1.0959 0.1595 0.074 Uiso 1 1 calc R U . . .
C44 C 0.7871(8) 0.7698(8) 0.5368(5) 0.102(4) Uani 1 1 d . . . . .
H44A H 0.7763 0.7261 0.5542 0.123 Uiso 1 1 calc R U . . .
H44B H 0.8373 0.7980 0.5450 0.123 Uiso 1 1 calc R U . . .
C45 C 0.7735(7) 0.7578(7) 0.4750(5) 0.090(4) Uani 1 1 d . . . . .
C46 C 0.7930(7) 0.7118(7) 0.4460(5) 0.088(4) Uani 1 1 d . . . . .
H46A H 0.8168 0.6880 0.4645 0.106 Uiso 1 1 calc R U . . .
C47 C 0.7783(6) 0.7003(6) 0.3908(5) 0.074(3) Uani 1 1 d . . . . .
C48 C 0.7516(6) 0.7441(6) 0.3647(5) 0.083(4) Uani 1 1 d . . . . .
H48A H 0.7430 0.7401 0.3259 0.100 Uiso 1 1 calc R U . . .
C49 C 0.7379(6) 0.7932(6) 0.3961(5) 0.077(4) Uani 1 1 d . . . . .
C50 C 0.7162(6) 0.8444(6) 0.3679(5) 0.083(4) Uani 1 1 d . . . . .
H50A H 0.7570 0.8787 0.3512 0.099 Uiso 1 1 calc R U . . .
H50B H 0.6794 0.8221 0.3386 0.099 Uiso 1 1 calc R U . . .
C51 C 0.6716(8) 0.9312(6) 0.3939(6) 0.099(4) Uani 1 1 d . . . . .
H51A H 0.6845 0.9401 0.3551 0.119 Uiso 1 1 calc R U . . .
H51B H 0.7000 0.9720 0.4168 0.119 Uiso 1 1 calc R U . . .
C52 C 0.5956(13) 0.9190(13) 0.3986(10) 0.179(4) Uani 1 1 d . U . . .
C53 C 0.5470(12) 0.8567(12) 0.3757(10) 0.183(4) Uani 1 1 d . U . . .
H53A H 0.5622 0.8245 0.3583 0.220 Uiso 1 1 calc R U . . .
C54 C 0.4754(12) 0.8445(12) 0.3798(10) 0.187(4) Uani 1 1 d . U . . .
H54A H 0.4413 0.8033 0.3647 0.225 Uiso 1 1 calc R U . . .
C55 C 0.4547(12) 0.8891(14) 0.4041(11) 0.193(4) Uani 1 1 d D U . . .
C56 C 0.4978(10) 0.9485(11) 0.4265(10) 0.191(4) Uani 1 1 d D U . . .
H56A H 0.4800 0.9791 0.4435 0.230 Uiso 1 1 calc R U . . .
C57 C 0.5736(12) 0.9652(11) 0.4241(10) 0.185(4) Uani 1 1 d . U . . .
H57A H 0.6065 1.0067 0.4398 0.222 Uiso 1 1 calc R U . . .
C58 C 0.3781(9) 0.8693(10) 0.4126(8) 0.210(4) Uani 1 1 d D U . . .
H58A H 0.3713 0.9103 0.4265 0.253 Uiso 1 1 calc DR U . . .
H58B H 0.3538 0.8568 0.3758 0.253 Uiso 1 1 calc R U . . .
C59 C 0.3308(11) 0.8582(11) 0.4986(8) 0.199(4) Uani 1 1 d D U . . .
H59A H 0.3759 0.8928 0.5132 0.238 Uiso 1 1 calc DR U . . .
H59B H 0.2991 0.8815 0.4885 0.238 Uiso 1 1 calc DR U . . .
C60 C 0.2996(11) 0.8114(11) 0.5407(10) 0.183(4) Uani 1 1 d . U . . .
H60A H 0.2589 0.8196 0.5551 0.220 Uiso 1 1 calc R U . . .
H60B H 0.2825 0.7646 0.5246 0.220 Uiso 1 1 calc R U . . .
C61 C 0.3258(11) 0.7745(11) 0.6234(10) 0.173(5) Uani 1 1 d . U . . .
H61A H 0.3205 0.7289 0.6090 0.207 Uiso 1 1 calc R U . . .
H61B H 0.2791 0.7716 0.6354 0.207 Uiso 1 1 calc R U . . .
C62 C 0.3759(10) 0.7934(9) 0.6729(9) 0.153(7) Uani 1 1 d . U . . .
H62A H 0.3813 0.8386 0.6882 0.184 Uiso 1 1 calc R U . . .
H62B H 0.3567 0.7605 0.7017 0.184 Uiso 1 1 calc R U . . .
C63 C 0.4886(7) 0.8031(6) 0.7044(5) 0.089(4) Uani 1 1 d . . . . .
H63A H 0.4676 0.7661 0.7296 0.107 Uiso 1 1 calc R U . . .
H63B H 0.4959 0.8464 0.7244 0.107 Uiso 1 1 calc R U . . .
C64 C 0.5583(7) 0.8032(5) 0.6857(5) 0.075(3) Uani 1 1 d . . . . .
C65 C 0.5587(7) 0.7571(6) 0.6452(5) 0.077(3) Uani 1 1 d . . . . .
H65A H 0.5155 0.7230 0.6321 0.092 Uiso 1 1 calc R U . . .
C66 C 0.6210(7) 0.7593(6) 0.6231(4) 0.076(3) Uani 1 1 d . . . . .
H66A H 0.6196 0.7273 0.5946 0.091 Uiso 1 1 calc R U . . .
C67 C 0.6849(7) 0.8070(6) 0.6419(4) 0.077(3) Uani 1 1 d . . . . .
C68 C 0.6814(7) 0.8516(5) 0.6849(5) 0.075(3) Uani 1 1 d . . . . .
H68A H 0.7241 0.8858 0.6988 0.090 Uiso 1 1 calc R U . . .
C69 C 0.6228(7) 0.8488(6) 0.7069(5) 0.077(3) Uani 1 1 d . . . . .
H69A H 0.6245 0.8782 0.7375 0.092 Uiso 1 1 calc R U . . .
C70 C 0.7502(6) 0.8099(7) 0.6168(5) 0.089(4) Uani 1 1 d . . . . .
H70A H 0.7883 0.8537 0.6279 0.107 Uiso 1 1 calc R U . . .
H70B H 0.7636 0.7737 0.6312 0.107 Uiso 1 1 calc R U . . .
C71 C 0.7983(5) 0.6450(6) 0.3032(5) 0.070(3) Uani 1 1 d . . . . .
H71A H 0.8013 0.6840 0.2843 0.083 Uiso 1 1 calc R U . . .
C72 C 0.7904(5) 0.6461(6) 0.3599(5) 0.071(3) Uani 1 1 d . . . . .
C73 C 0.7926(6) 0.5914(6) 0.3874(5) 0.079(3) Uani 1 1 d . . . . .
H73A H 0.7895 0.5911 0.4263 0.095 Uiso 1 1 calc R U . . .
C74 C 0.7994(6) 0.5371(6) 0.3588(5) 0.076(3) Uani 1 1 d . . . . .
H74A H 0.8018 0.5000 0.3777 0.092 Uiso 1 1 calc R U . . .
C75 C 0.8024(6) 0.5385(6) 0.3011(5) 0.072(3) Uani 1 1 d . . . . .
C76 C 0.8037(5) 0.4818(5) 0.2652(5) 0.065(3) Uani 1 1 d . . . . .
C77 C 0.8046(6) 0.4223(6) 0.2875(5) 0.081(3) Uani 1 1 d . . . . .
H77A H 0.8030 0.4167 0.3261 0.097 Uiso 1 1 calc R U . . .
C78 C 0.8078(6) 0.3729(6) 0.2518(6) 0.083(4) Uani 1 1 d . . . . .
H78A H 0.8058 0.3316 0.2663 0.100 Uiso 1 1 calc R U . . .
C79 C 0.8136(6) 0.3801(6) 0.1962(5) 0.076(3) Uani 1 1 d . . . . .
C80 C 0.8117(5) 0.4418(6) 0.1778(5) 0.072(3) Uani 1 1 d . . . . .
H80A H 0.8152 0.4491 0.1395 0.086 Uiso 1 1 calc R U . . .
C81 C 0.8238(6) 0.3303(6) 0.1579(5) 0.077(3) Uani 1 1 d . . . . .
C82 C 0.8126(6) 0.3284(6) 0.1011(6) 0.084(4) Uani 1 1 d . . . . .
H82A H 0.7984 0.3615 0.0858 0.101 Uiso 1 1 calc R U . . .
C83 C 0.8215(6) 0.2791(6) 0.0654(6) 0.086(4) Uani 1 1 d . . . . .
H83A H 0.8157 0.2800 0.0266 0.103 Uiso 1 1 calc R U . . .
C84 C 0.8390(7) 0.2296(6) 0.0887(5) 0.080(3) Uani 1 1 d . . . . .
C85 C 0.8492(6) 0.2310(6) 0.1460(6) 0.081(3) Uani 1 1 d . . . . .
H85A H 0.8615 0.1970 0.1621 0.097 Uiso 1 1 calc R U . . .
C86 C 0.8418(6) 0.2805(5) 0.1790(6) 0.076(3) Uani 1 1 d . . . . .
H86A H 0.8493 0.2803 0.2177 0.091 Uiso 1 1 calc R U . . .
C87 C 0.2599(5) 0.5950(5) 0.3671(5) 0.071(3) Uani 1 1 d . . . . .
H87A H 0.2322 0.5876 0.4007 0.085 Uiso 1 1 calc R U . . .
H87B H 0.2572 0.6350 0.3496 0.085 Uiso 1 1 calc R U . . .
C88 C 0.3344(5) 0.6079(5) 0.3824(4) 0.054(2) Uani 1 1 d . . . . .
C89 C 0.3755(5) 0.6640(4) 0.4164(4) 0.061(3) Uani 1 1 d . . . . .
H89A H 0.3577 0.6971 0.4277 0.073 Uiso 1 1 calc R U . . .
C90 C 0.4428(5) 0.6701(5) 0.4330(4) 0.063(3) Uani 1 1 d . . . . .
C91 C 0.4677(5) 0.6202(4) 0.4157(4) 0.057(3) Uani 1 1 d . . . . .
H91A H 0.5128 0.6225 0.4279 0.069 Uiso 1 1 calc R U . . .
C92 C 0.4261(5) 0.5687(5) 0.3812(4) 0.060(3) Uani 1 1 d . . . . .
C93 C 0.4535(5) 0.5160(4) 0.3609(4) 0.063(3) Uani 1 1 d . . . . .
H93A H 0.4946 0.5372 0.3380 0.075 Uiso 1 1 calc R U . . .
H93B H 0.4688 0.4966 0.3927 0.075 Uiso 1 1 calc R U . . .
C94 C 0.4188(6) 0.4066(5) 0.3124(5) 0.083(4) Uani 1 1 d . . . . .
H94A H 0.3926 0.3670 0.3337 0.100 Uiso 1 1 calc R U . . .
H94B H 0.4697 0.4190 0.3203 0.100 Uiso 1 1 calc R U . . .
C95 C 0.4026(6) 0.3894(6) 0.2531(5) 0.075(3) Uani 1 1 d . . . . .
C96 C 0.4274(8) 0.4354(7) 0.2133(6) 0.095(4) Uani 1 1 d . . . . .
H96A H 0.4564 0.4802 0.2256 0.114 Uiso 1 1 calc R U . . .
C97 C 0.4152(11) 0.4238(12) 0.1602(8) 0.140(6) Uani 1 1 d . U . . .
H97A H 0.4352 0.4584 0.1352 0.168 Uiso 1 1 calc R U . . .
C98 C 0.3742(12) 0.3624(15) 0.1427(7) 0.140(5) Uani 1 1 d . U . . .
C99 C 0.3466(8) 0.3089(9) 0.1760(9) 0.138(7) Uani 1 1 d . . . . .
H99A H 0.3192 0.2645 0.1616 0.166 Uiso 1 1 calc R U . . .
C100 C 0.3624(6) 0.3247(6) 0.2346(6) 0.090(4) Uani 1 1 d . . . . .
H10B H 0.3449 0.2902 0.2601 0.108 Uiso 1 1 calc R U . . .
C101 C 0.3504(10) 0.3443(11) 0.0800(7) 0.159(5) Uani 1 1 d . U . . .
H10C H 0.3840 0.3794 0.0580 0.190 Uiso 1 1 calc R U . . .
H10P H 0.3549 0.3010 0.0698 0.190 Uiso 1 1 calc R U . . .
C102 C 0.2646(7) 0.3167(7) 0.0123(5) 0.098(4) Uani 1 1 d . . . . .
H10D H 0.2938 0.2953 -0.0061 0.118 Uiso 1 1 calc R U . . .
H10E H 0.2663 0.3558 -0.0089 0.118 Uiso 1 1 calc R U . . .
C103 C 0.1905(7) 0.2672(7) 0.0131(5) 0.093(4) Uani 1 1 d . . . . .
H10F H 0.1743 0.2449 -0.0239 0.111 Uiso 1 1 calc R U . . .
H10G H 0.1863 0.2322 0.0397 0.111 Uiso 1 1 calc R U . . .
C104 C 0.0794(7) 0.2602(8) 0.0376(6) 0.114(5) Uani 1 1 d . U . . .
H10H H 0.0788 0.2306 0.0681 0.137 Uiso 1 1 calc R U . . .
H10I H 0.0592 0.2315 0.0038 0.137 Uiso 1 1 calc R U . . .
C105 C 0.0399(8) 0.3016(9) 0.0510(7) 0.143(7) Uani 1 1 d . U . . .
H10J H 0.0405 0.3299 0.0195 0.172 Uiso 1 1 calc R U . . .
H10K H -0.0096 0.2720 0.0563 0.172 Uiso 1 1 calc R U . . .
C106 C 0.0270(8) 0.3803(8) 0.1178(7) 0.125(6) Uani 1 1 d . . . . .
H10L H -0.0223 0.3496 0.1225 0.151 Uiso 1 1 calc R U . . .
H10M H 0.0273 0.4144 0.0913 0.151 Uiso 1 1 calc R U . . .
C107 C 0.0611(6) 0.4145(7) 0.1726(6) 0.088(4) Uani 1 1 d . . . . .
C108 C 0.0452(6) 0.3837(6) 0.2211(6) 0.089(4) Uani 1 1 d . . . . .
H10N H 0.0115 0.3387 0.2202 0.107 Uiso 1 1 calc R U . . .
C109 C 0.0758(5) 0.4145(5) 0.2731(5) 0.078(3) Uani 1 1 d . . . . .
H10O H 0.0634 0.3912 0.3061 0.094 Uiso 1 1 calc R U . . .
C110 C 0.1237(6) 0.4791(6) 0.2734(5) 0.076(3) Uani 1 1 d . . . . .
C111 C 0.1412(6) 0.5101(6) 0.2244(5) 0.076(3) Uani 1 1 d . . . . .
H11B H 0.1764 0.5543 0.2248 0.091 Uiso 1 1 calc R U . . .
C112 C 0.1098(6) 0.4797(6) 0.1755(5) 0.085(4) Uani 1 1 d . . . . .
H11C H 0.1217 0.5039 0.1428 0.102 Uiso 1 1 calc R U . . .
C113 C 0.1532(5) 0.5159(6) 0.3282(5) 0.088(4) Uani 1 1 d . . . . .
H11D H 0.1401 0.5556 0.3329 0.106 Uiso 1 1 calc R U . . .
H11E H 0.1333 0.4856 0.3585 0.106 Uiso 1 1 calc R U . . .
C114 C 0.5607(5) 0.7547(5) 0.4686(4) 0.067(3) Uani 1 1 d . . . . .
H11F H 0.5825 0.7319 0.4460 0.081 Uiso 1 1 calc R U . . .
C115 C 0.4857(5) 0.7292(4) 0.4696(4) 0.056(3) Uani 1 1 d . . . . .
C116 C 0.4558(5) 0.7642(5) 0.5039(4) 0.064(3) Uani 1 1 d . . . . .
H11G H 0.4062 0.7484 0.5065 0.077 Uiso 1 1 calc R U . . .
C117 C 0.4994(5) 0.8225(5) 0.5341(4) 0.065(3) Uani 1 1 d . . . . .
H11H H 0.4794 0.8470 0.5568 0.078 Uiso 1 1 calc R U . . .
C118 C 0.5707(5) 0.8440(5) 0.5309(4) 0.062(3) Uani 1 1 d . . . . .
C119 C 0.6216(6) 0.9029(5) 0.5620(4) 0.060(3) Uani 1 1 d . . . . .
C120 C 0.6032(6) 0.9370(5) 0.6032(5) 0.075(3) Uani 1 1 d . . . . .
H12C H 0.5549 0.9254 0.6103 0.090 Uiso 1 1 calc R U . . .
C121 C 0.6545(6) 0.9889(5) 0.6354(5) 0.075(3) Uani 1 1 d . . . . .
H12D H 0.6413 1.0130 0.6637 0.090 Uiso 1 1 calc R U . . .
C122 C 0.7257(6) 1.0047(5) 0.6249(4) 0.067(3) Uani 1 1 d . . . . .
C123 C 0.7393(6) 0.9707(5) 0.5806(5) 0.081(4) Uani 1 1 d . . . . .
H12E H 0.7869 0.9827 0.5711 0.098 Uiso 1 1 calc R U . . .
C124 C 0.7866(6) 1.0507(5) 0.6609(5) 0.073(3) Uani 1 1 d . . . . .
C125 C 0.7744(7) 1.0733(8) 0.7124(6) 0.148(8) Uani 1 1 d . . . . .
H12I H 0.7275 1.0613 0.7238 0.178 Uiso 1 1 calc R U . . .
C126 C 0.8307(7) 1.1138(9) 0.7476(6) 0.138(7) Uani 1 1 d . . . . .
H12F H 0.8216 1.1285 0.7829 0.166 Uiso 1 1 calc R U . . .
C127 C 0.8982(6) 1.1323(6) 0.7319(5) 0.082(4) Uani 1 1 d . . . . .
C128 C 0.9103(7) 1.1122(7) 0.6827(6) 0.100(4) Uani 1 1 d . . . . .
H12G H 0.9573 1.1248 0.6715 0.119 Uiso 1 1 calc R U . . .
C129 C 0.8549(7) 1.0726(7) 0.6471(6) 0.111(5) Uani 1 1 d . . . . .
H12H H 0.8653 1.0604 0.6114 0.133 Uiso 1 1 calc R U . . .
C130 C 0.4742(6) 0.7518(5) 0.0309(4) 0.072(3) Uani 1 1 d . . . . .
H13B H 0.4819 0.7138 0.0118 0.087 Uiso 1 1 calc R U . . .
H13C H 0.4366 0.7605 0.0103 0.087 Uiso 1 1 calc R U . . .
C131 C 0.4532(5) 0.7347(4) 0.0885(4) 0.055(2) Uani 1 1 d . . . . .
C132 C 0.4116(5) 0.6703(5) 0.1009(4) 0.068(3) Uani 1 1 d . . . . .
H13D H 0.3986 0.6353 0.0729 0.081 Uiso 1 1 calc R U . . .
C133 C 0.3882(5) 0.6553(4) 0.1538(4) 0.053(2) Uani 1 1 d . . . . .
C134 C 0.4063(5) 0.7091(5) 0.1931(4) 0.058(3) Uani 1 1 d . . . . .
H13E H 0.3892 0.7020 0.2292 0.070 Uiso 1 1 calc R U . . .
C135 C 0.4501(5) 0.7736(4) 0.1781(4) 0.058(3) Uani 1 1 d . . . . .
C136 C 0.4702(5) 0.8303(5) 0.2203(4) 0.067(3) Uani 1 1 d . . . . .
H13F H 0.4275 0.8352 0.2341 0.080 Uiso 1 1 calc R U . . .
H13G H 0.4961 0.8209 0.2517 0.080 Uiso 1 1 calc R U . . .
C137 C 0.5346(6) 0.9478(5) 0.2380(5) 0.082(4) Uani 1 1 d . . . . .
H13H H 0.5104 0.9327 0.2726 0.099 Uiso 1 1 calc R U . . .
H13I H 0.5208 0.9842 0.2243 0.099 Uiso 1 1 calc R U . . .
C138 C 0.6150(6) 0.9749(6) 0.2490(5) 0.077(3) Uani 1 1 d . . . . .
C139 C 0.6514(6) 0.9316(6) 0.2485(4) 0.071(3) Uani 1 1 d . . . . .
H13J H 0.6259 0.8843 0.2429 0.085 Uiso 1 1 calc R U . . .
C140 C 0.7227(6) 0.9556(6) 0.2559(4) 0.077(3) Uani 1 1 d . . . . .
H14B H 0.7473 0.9261 0.2532 0.092 Uiso 1 1 calc R U . . .
C141 C 0.7585(7) 1.0247(7) 0.2673(5) 0.093(4) Uani 1 1 d . . . . .
C142 C 0.7223(7) 1.0687(6) 0.2695(6) 0.096(4) Uani 1 1 d . . . . .
H14C H 0.7466 1.1159 0.2765 0.115 Uiso 1 1 calc R U . . .
C143 C 0.6506(6) 1.0409(5) 0.2613(5) 0.085(4) Uani 1 1 d . . . . .
H14D H 0.6251 1.0696 0.2644 0.102 Uiso 1 1 calc R U . . .
C144 C 0.8395(6) 1.0533(7) 0.2727(6) 0.097(4) Uani 1 1 d . . . . .
H14E H 0.8557 1.0847 0.3055 0.116 Uiso 1 1 calc R U . . .
H14F H 0.8560 1.0160 0.2775 0.116 Uiso 1 1 calc R U . . .
C145 C 0.9416(6) 1.1057(7) 0.2264(5) 0.093(4) Uani 1 1 d . . . . .
H14G H 0.9523 1.0644 0.2228 0.111 Uiso 1 1 calc R U . . .
H14H H 0.9623 1.1293 0.2621 0.111 Uiso 1 1 calc R U . . .
C146 C 0.9731(7) 1.1499(7) 0.1813(7) 0.115(5) Uani 1 1 d . . . . .
H14I H 0.9703 1.1943 0.1900 0.138 Uiso 1 1 calc R U . . .
H14J H 1.0236 1.1573 0.1813 0.138 Uiso 1 1 calc R U . . .
C147 C 0.9690(7) 1.0822(7) 0.1045(6) 0.103(5) Uani 1 1 d . . . . .
H14K H 0.9494 1.0398 0.1242 0.123 Uiso 1 1 calc R U . . .
H14L H 1.0209 1.0998 0.1096 0.123 Uiso 1 1 calc R U . . .
C148 C 0.9496(7) 1.0676(7) 0.0456(6) 0.100(4) Uani 1 1 d . . . . .
H14M H 0.9635 1.1103 0.0262 0.120 Uiso 1 1 calc R U . . .
H14N H 0.9744 1.0402 0.0294 0.120 Uiso 1 1 calc R U . . .
C149 C 0.8545(7) 1.0093(7) -0.0155(6) 0.100(4) Uani 1 1 d . . . . .
H14O H 0.8822 0.9840 -0.0304 0.120 Uiso 1 1 calc R U . . .
H14P H 0.8611 1.0481 -0.0388 0.120 Uiso 1 1 calc R U . . .
C150 C 0.7786(7) 0.9645(7) -0.0156(5) 0.082(4) Uani 1 1 d . . . . .
C151 C 0.7277(7) 0.9875(6) -0.0298(6) 0.089(4) Uani 1 1 d . . . . .
H15C H 0.7411 1.0330 -0.0396 0.107 Uiso 1 1 calc R U . . .
C152 C 0.6561(7) 0.9462(7) -0.0305(6) 0.103(5) Uani 1 1 d . . . . .
H15D H 0.6218 0.9646 -0.0386 0.123 Uiso 1 1 calc R U . . .
C153 C 0.6349(7) 0.8773(6) -0.0191(5) 0.081(4) Uani 1 1 d . . . . .
C154 C 0.6882(7) 0.8549(6) -0.0054(5) 0.084(4) Uani 1 1 d . . . . .
H15E H 0.6757 0.8090 0.0031 0.100 Uiso 1 1 calc R U . . .
C155 C 0.7568(7) 0.8956(6) -0.0038(5) 0.081(3) Uani 1 1 d . . . . .
H15F H 0.7912 0.8777 0.0054 0.097 Uiso 1 1 calc R U . . .
C156 C 0.5605(6) 0.8311(6) -0.0215(5) 0.082(4) Uani 1 1 d . . . . .
H15G H 0.5312 0.8537 -0.0378 0.098 Uiso 1 1 calc R U . . .
H15H H 0.5544 0.7905 -0.0451 0.098 Uiso 1 1 calc R U . . .
C157 C 0.3450(5) 0.5673(4) 0.2227(4) 0.058(3) Uani 1 1 d . . . . .
H15I H 0.3715 0.6008 0.2500 0.069 Uiso 1 1 calc R U . . .
C158 C 0.3460(5) 0.5853(5) 0.1690(4) 0.058(3) Uani 1 1 d . . . . .
C159 C 0.3067(5) 0.5361(5) 0.1296(4) 0.064(3) Uani 1 1 d . . . . .
H15J H 0.3048 0.5469 0.0922 0.077 Uiso 1 1 calc R U . . .
C160 C 0.2708(5) 0.4718(5) 0.1452(4) 0.070(3) Uani 1 1 d . . . . .
H16J H 0.2451 0.4375 0.1182 0.084 Uiso 1 1 calc R U . . .
C161 C 0.2714(5) 0.4559(5) 0.2006(4) 0.059(3) Uani 1 1 d . . . . .
C162 C 0.2318(5) 0.3900(5) 0.2200(4) 0.056(3) Uani 1 1 d . . . . .
C163 C 0.1983(5) 0.3327(5) 0.1865(4) 0.067(3) Uani 1 1 d . . . . .
H16I H 0.1991 0.3352 0.1476 0.081 Uiso 1 1 calc R U . . .
C164 C 0.1640(5) 0.2721(5) 0.2097(4) 0.060(3) Uani 1 1 d . . . . .
H16E H 0.1425 0.2325 0.1865 0.072 Uiso 1 1 calc R U . . .
C165 C 0.1597(5) 0.2671(4) 0.2674(4) 0.056(2) Uani 1 1 d . . . . .
C166 C 0.1976(5) 0.3260(4) 0.2979(4) 0.055(2) Uani 1 1 d . . . . .
H16F H 0.1988 0.3243 0.3368 0.066 Uiso 1 1 calc R U . . .
C167 C 0.1205(5) 0.2052(4) 0.2948(4) 0.058(3) Uani 1 1 d . . . . .
C168 C 0.1148(5) 0.1412(5) 0.2712(4) 0.066(3) Uani 1 1 d . . . . .
H16G H 0.1375 0.1385 0.2381 0.079 Uiso 1 1 calc R U . . .
C169 C 0.0753(6) 0.0826(5) 0.2975(5) 0.079(3) Uani 1 1 d . . . . .
H16H H 0.0713 0.0402 0.2815 0.094 Uiso 1 1 calc R U . . .
C170 C 0.0426(7) 0.0841(5) 0.3446(5) 0.088(4) Uani 1 1 d . . . . .
C171 C 0.0494(6) 0.1474(6) 0.3682(5) 0.085(4) Uani 1 1 d . . . . .
H17C H 0.0274 0.1499 0.4017 0.102 Uiso 1 1 calc R U . . .
C172 C 0.0878(5) 0.2056(5) 0.3429(4) 0.068(3) Uani 1 1 d . . . . .
H17D H 0.0917 0.2478 0.3595 0.081 Uiso 1 1 calc R U . . .
O53 O 0.8220(5) 0.9276(5) 0.4996(5) 0.190(7) Uani 1 1 d D . . . .
O54 O 0.2590(4) 0.4308(3) 0.3943(3) 0.083(2) Uani 1 1 d D . . . .
N17 N 0.8152(5) 0.5587(4) 0.1038(4) 0.077(3) Uani 1 1 d . . . . .
C173 C 0.8169(8) 0.5496(6) 0.0569(6) 0.089(4) Uani 1 1 d . . . . .
C174 C 0.8192(10) 0.5368(7) -0.0024(6) 0.137(7) Uani 1 1 d . . . . .
H17E H 0.8437 0.5061 -0.0088 0.205 Uiso 1 1 calc R U . . .
H17F H 0.8443 0.5795 -0.0196 0.205 Uiso 1 1 calc R U . . .
H17G H 0.7711 0.5162 -0.0183 0.205 Uiso 1 1 calc R U . . .
N18 N 0.4602(5) 0.8969(5) 0.0558(5) 0.104(3) Uani 1 1 d D U . . .
C175 C 0.4087(6) 0.8963(7) 0.0381(6) 0.099(3) Uani 1 1 d D U . . .
C176 C 0.3432(5) 0.8881(6) 0.0127(5) 0.112(3) Uani 1 1 d D U . . .
H17H H 0.3140 0.8399 0.0076 0.168 Uiso 1 1 calc R U . . .
H17I H 0.3508 0.9086 -0.0232 0.168 Uiso 1 1 calc R U . . .
H17J H 0.3193 0.9102 0.0361 0.168 Uiso 1 1 calc R U . . .
N19 N 0.0547(7) 0.1042(7) 0.9224(6) 0.123(3) Uani 1 1 d D U . . .
C177 C 0.0108(8) 0.0762(8) 0.8938(7) 0.124(4) Uani 1 1 d D U . . .
C178 C -0.0445(7) 0.0428(7) 0.8531(6) 0.125(4) Uani 1 1 d D U . . .
H17K H -0.0771 0.0663 0.8518 0.187 Uiso 1 1 calc R U . . .
H17L H -0.0699 -0.0040 0.8627 0.187 Uiso 1 1 calc R U . . .
H17M H -0.0243 0.0434 0.8169 0.187 Uiso 1 1 calc R U . . .
N20 N 0.0626(14) 0.1116(13) 0.5399(14) 0.51(2) Uani 1 1 d D U . . .
C179 C 0.052(2) 0.1556(13) 0.5450(17) 0.51(2) Uani 1 1 d D U . . .
C180 C 0.028(2) 0.2032(15) 0.5711(16) 0.51(2) Uani 1 1 d D U . . .
H18C H 0.0287 0.1983 0.6110 0.760 Uiso 1 1 calc R U . . .
H18D H -0.0194 0.1950 0.5574 0.760 Uiso 1 1 calc R U . . .
H18E H 0.0599 0.2490 0.5629 0.760 Uiso 1 1 calc R U . . .
N21 N -0.0410(10) 0.5194(10) 0.0672(10) 0.191(6) Uani 1 1 d D U . . .
C181 C 0.0082(11) 0.5550(12) 0.0570(12) 0.190(6) Uani 1 1 d D U . . .
C182 C 0.0696(10) 0.6016(10) 0.0345(10) 0.193(6) Uani 1 1 d D U . . .
H18F H 0.1110 0.5949 0.0495 0.289 Uiso 1 1 calc R U . . .
H18G H 0.0736 0.6477 0.0441 0.289 Uiso 1 1 calc R U . . .
H18H H 0.0667 0.5944 -0.0057 0.289 Uiso 1 1 calc R U . . .
N22 N 0.1519(12) 0.6641(9) 0.4134(12) 0.237(7) Uani 1 1 d D U . . .
C183 C 0.1594(15) 0.7151(10) 0.4169(14) 0.235(7) Uani 1 1 d D U . . .
C184 C 0.1435(12) 0.7729(10) 0.4193(12) 0.239(7) Uani 1 1 d D U . . .
H18I H 0.1232 0.7778 0.3836 0.359 Uiso 1 1 calc R U . . .
H18J H 0.1865 0.8126 0.4282 0.359 Uiso 1 1 calc R U . . .
H18K H 0.1095 0.7688 0.4479 0.359 Uiso 1 1 calc R U . . .
N23 N 0.4211(7) 0.3248(6) 0.9454(7) 0.145(4) Uani 1 1 d D U . . .
C185 C 0.4477(9) 0.3759(8) 0.9414(9) 0.149(4) Uani 1 1 d D U . . .
C186 C 0.5007(8) 0.4346(8) 0.9180(8) 0.155(4) Uani 1 1 d D U . . .
H18L H 0.5451 0.4478 0.9397 0.233 Uiso 1 1 calc R U . . .
H18M H 0.4846 0.4721 0.9187 0.233 Uiso 1 1 calc R U . . .
H18N H 0.5080 0.4232 0.8799 0.233 Uiso 1 1 calc R U . . .
N24 N 0.7213(8) 0.2796(10) 0.7242(8) 0.181(5) Uani 1 1 d D U . . .
C187 C 0.7748(8) 0.2847(13) 0.7305(9) 0.180(5) Uani 1 1 d D U . . .
C188 C 0.8454(8) 0.2917(11) 0.7367(9) 0.180(5) Uani 1 1 d D U . . .
H18O H 0.8490 0.2480 0.7282 0.270 Uiso 1 1 calc R U . . .
H18P H 0.8626 0.3069 0.7747 0.270 Uiso 1 1 calc R U . . .
H18Q H 0.8739 0.3249 0.7114 0.270 Uiso 1 1 calc R U . . .
N25 N 0.1708(8) 0.1282(9) 0.1320(7) 0.147(5) Uani 1 1 d D U . . .
C189 C 0.2106(10) 0.1127(11) 0.1450(8) 0.143(5) Uani 1 1 d D U . . .
C190 C 0.2632(9) 0.0892(9) 0.1620(7) 0.152(5) Uani 1 1 d D U . . .
H19C H 0.2952 0.1214 0.1895 0.228 Uiso 1 1 calc R U . . .
H19D H 0.2896 0.0847 0.1301 0.228 Uiso 1 1 calc R U . . .
H19E H 0.2411 0.0451 0.1781 0.228 Uiso 1 1 calc R U . . .
N26 N 0.8374(11) 0.2404(12) 0.3159(9) 0.183(6) Uani 1 1 d D U . . .
C191 C 0.8842(12) 0.2447(14) 0.3357(11) 0.183(6) Uani 1 1 d D U . . .
C192 C 0.9303(11) 0.2456(10) 0.3805(9) 0.190(6) Uani 1 1 d D U . . .
H19F H 0.9572 0.2924 0.3936 0.285 Uiso 1 1 calc R U . . .
H19G H 0.9628 0.2247 0.3682 0.285 Uiso 1 1 calc R U . . .
H19H H 0.9028 0.2203 0.4104 0.285 Uiso 1 1 calc R U . . .
N27 N 0.7803(10) 0.3574(12) 0.8924(16) 0.421(14) Uani 1 1 d D U . . .
C193 C 0.7483(12) 0.3084(13) 0.9059(14) 0.420(14) Uani 1 1 d D U . . .
C194 C 0.7155(12) 0.2403(12) 0.8844(15) 0.418(14) Uani 1 1 d D U . . .
H19I H 0.7097 0.2095 0.9143 0.626 Uiso 1 1 calc R U . . .
H19J H 0.7450 0.2315 0.8566 0.626 Uiso 1 1 calc R U . . .
H19K H 0.6694 0.2333 0.8676 0.626 Uiso 1 1 calc R U . . .
Cl1 Cl 0.45456(15) 0.31142(14) 0.72690(13) 0.0768(8) Uani 1 1 d . . . . .
O21 O 0.4809(5) 0.3658(4) 0.7677(5) 0.123(4) Uani 1 1 d . . . . .
O22 O 0.4161(4) 0.2497(4) 0.7520(4) 0.095(3) Uani 1 1 d . . . . .
O23 O 0.5135(4) 0.3057(4) 0.7000(3) 0.087(2) Uani 1 1 d . . . . .
O24 O 0.4107(5) 0.3248(5) 0.6886(4) 0.123(4) Uani 1 1 d . . . . .
Cl2 Cl 0.11603(16) 0.13891(15) 0.72664(13) 0.0833(9) Uani 1 1 d . . . . .
O25 O 0.1907(4) 0.1566(4) 0.7381(3) 0.093(3) Uani 1 1 d . . . . .
O26 O 0.1004(5) 0.1996(4) 0.7332(4) 0.108(3) Uani 1 1 d . . . . .
O27 O 0.0775(5) 0.0897(6) 0.7633(5) 0.138(4) Uani 1 1 d . . . . .
O28 O 0.1001(5) 0.1134(5) 0.6713(4) 0.123(4) Uani 1 1 d . . . . .
Cl3 Cl 0.64039(19) 0.0408(2) 0.81817(16) 0.1032(11) Uani 1 1 d . . . . .
O29 O 0.5885(6) 0.0338(6) 0.8587(5) 0.163(5) Uani 1 1 d . . . . .
O30 O 0.6212(7) -0.0182(6) 0.7899(6) 0.205(7) Uani 1 1 d . . . . .
O31 O 0.7091(5) 0.0655(7) 0.8446(5) 0.165(5) Uani 1 1 d . . . . .
O32 O 0.6400(7) 0.0905(7) 0.7820(7) 0.197(7) Uani 1 1 d . . . . .
Cl4 Cl 0.8901(2) 0.2079(2) 0.90686(15) 0.0992(10) Uani 1 1 d . . . . .
O33 O 0.8758(5) 0.2398(6) 0.8606(4) 0.133(4) Uani 1 1 d . . . . .
O34 O 0.9454(8) 0.2504(8) 0.9415(6) 0.224(8) Uani 1 1 d . . . . .
O35 O 0.8290(6) 0.1833(8) 0.9369(5) 0.186(6) Uani 1 1 d . . . . .
O36 O 0.9033(12) 0.1520(8) 0.8883(6) 0.258(10) Uani 1 1 d . . . . .
Cl5 Cl 0.0946(2) 0.3732(2) 0.46079(18) 0.1073(11) Uani 1 1 d . . . . .
O37 O 0.1044(8) 0.3155(8) 0.4501(7) 0.204(7) Uani 1 1 d . . . . .
O38 O 0.0620(10) 0.3651(8) 0.5061(7) 0.256(10) Uani 1 1 d . . . . .
O39 O 0.0692(12) 0.3846(11) 0.4163(9) 0.318(13) Uani 1 1 d . . . . .
O40 O 0.1622(7) 0.4235(6) 0.4785(6) 0.201(7) Uani 1 1 d D . . . .
Cl6 Cl 0.6314(3) 0.4519(2) 0.0485(2) 0.172(2) Uani 1 1 d . U . . .
O41 O 0.6494(7) 0.5253(6) 0.0691(5) 0.183(3) Uani 1 1 d . U . . .
O42 O 0.6354(7) 0.4605(6) -0.0053(5) 0.182(3) Uani 1 1 d . U . . .
O43 O 0.6752(7) 0.4332(6) 0.0781(5) 0.182(3) Uani 1 1 d . U . . .
O44 O 0.5591(7) 0.4155(6) 0.0627(5) 0.185(3) Uani 1 1 d . U . . .
Cl7 Cl 0.6180(2) 0.5991(2) 0.51414(17) 0.1051(10) Uani 1 1 d . U . . .
O45 O 0.6267(6) 0.6351(5) 0.4680(5) 0.1315(19) Uani 1 1 d . U . . .
O46 O 0.5656(6) 0.6123(5) 0.5416(5) 0.136(2) Uani 1 1 d . U . . .
O47 O 0.6367(6) 0.5481(6) 0.5157(5) 0.1354(19) Uani 1 1 d . U . . .
O48 O 0.6768(6) 0.6545(5) 0.5500(5) 0.1373(19) Uani 1 1 d D U . . .
Cl8 Cl 0.8541(4) 0.0948(4) 0.4600(4) 0.249(3) Uani 1 1 d D U . . .
O49 O 0.8478(9) 0.0377(7) 0.4284(7) 0.256(3) Uani 1 1 d D U . . .
O50 O 0.8245(10) 0.1198(8) 0.4081(9) 0.256(3) Uani 1 1 d . U . . .
O51 O 0.7997(10) 0.0605(8) 0.4890(8) 0.254(3) Uani 1 1 d . U . . .
O52 O 0.9049(9) 0.1535(8) 0.4751(8) 0.259(3) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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 N6 99.4(4) . .
N1 Zn1 N7 168.8(3) . .
N6 Zn1 N7 80.4(4) . .
N1 Zn1 N17 91.1(3) . .
N6 Zn1 N17 167.2(4) . .
N7 Zn1 N17 90.7(4) . .
N1 Zn1 O1 75.3(3) . .
N6 Zn1 O1 90.6(3) . .
N7 Zn1 O1 115.9(3) . .
N17 Zn1 O1 84.9(3) . .
N1 Zn1 O5 73.8(3) . .
N6 Zn1 O5 83.2(3) . .
N7 Zn1 O5 95.1(3) . .
N17 Zn1 O5 107.0(3) . .
O1 Zn1 O5 146.9(3) . .
N11 Zn2 N5 169.3(4) . .
N11 Zn2 N10 78.6(3) . .
N5 Zn2 N10 108.1(3) . .
N11 Zn2 O6 113.0(3) . .
N5 Zn2 O6 76.4(4) . .
N10 Zn2 O6 84.9(3) . .
N11 Zn2 O53 89.6(4) . .
N5 Zn2 O53 83.9(4) . .
N10 Zn2 O53 167.9(4) . .
O6 Zn2 O53 97.5(4) . .
N11 Zn2 O10 95.3(3) . .
N5 Zn2 O10 75.7(3) . .
N10 Zn2 O10 98.8(3) . .
O6 Zn2 O10 151.6(3) . .
O53 Zn2 O10 84.8(4) . .
N9 Zn3 O54 89.1(3) . .
N9 Zn3 N15 176.9(3) . .
O54 Zn3 N15 90.0(3) . .
N9 Zn3 N14 102.8(3) . .
O54 Zn3 N14 166.4(3) . .
N15 Zn3 N14 78.4(3) . .
N9 Zn3 O15 75.5(3) . .
O54 Zn3 O15 89.6(3) . .
N15 Zn3 O15 107.4(3) . .
N14 Zn3 O15 87.2(3) . .
N9 Zn3 O11 75.2(3) . .
O54 Zn3 O11 94.4(3) . .
N15 Zn3 O11 102.0(3) . .
N14 Zn3 O11 94.9(3) . .
O15 Zn3 O11 150.4(2) . .
N13 Zn4 N2 106.3(3) . .
N13 Zn4 N3 162.5(4) . .
N2 Zn4 N3 78.8(3) . .
N13 Zn4 N18 93.0(3) . .
N2 Zn4 N18 150.6(4) . .
N3 Zn4 N18 89.4(4) . .
N13 Zn4 O16 74.2(3) . .
N2 Zn4 O16 99.2(3) . .
N3 Zn4 O16 88.5(3) . .
N18 Zn4 O16 107.5(4) . .
N13 Zn4 O20 75.0(3) . .
N2 Zn4 O20 83.2(3) . .
N3 Zn4 O20 122.5(3) . .
N18 Zn4 O20 80.6(4) . .
O16 Zn4 O20 148.5(2) . .
C7 O1 C8 113.7(8) . .
C7 O1 Zn1 111.7(6) . .
C8 O1 Zn1 121.8(7) . .
C15 O2 C16 111.5(10) . .
C18 O3 C17 111.8(9) . .
C19 O4 C20 110.7(8) . .
C1 O5 C27 116.2(7) . .
C1 O5 Zn1 116.3(5) . .
C27 O5 Zn1 127.2(6) . .
C50 O6 C51 114.6(9) . .
C50 O6 Zn2 118.0(7) . .
C51 O6 Zn2 123.9(7) . .
C58 O7 C59 104.9(14) . .
C60 O8 C61 118.8(19) . .
C63 O9 C62 111.8(13) . .
C70 O10 C44 112.6(9) . .
C70 O10 Zn2 132.0(8) . .
C44 O10 Zn2 112.0(7) . .
C93 O11 C94 113.1(8) . .
C93 O11 Zn3 115.9(6) . .
C94 O11 Zn3 130.6(6) . .
C101 O12 C102 120.8(13) . .
C103 O13 C104 107.8(11) . .
C105 O14 C106 116.3(12) . .
C87 O15 C113 109.0(9) . .
C87 O15 Zn3 115.3(6) . .
C113 O15 Zn3 128.5(6) . .
C136 O16 C137 110.1(8) . .
C136 O16 Zn4 116.6(6) . .
C137 O16 Zn4 133.2(6) . .
C145 O17 C144 110.2(9) . .
C147 O18 C146 111.1(11) . .
C148 O19 C149 112.6(10) . .
C130 O20 C156 110.2(7) . .
C130 O20 Zn4 110.1(6) . .
C156 O20 Zn4 128.0(6) . .
C2 N1 C6 120.1(10) . .
C2 N1 Zn1 121.9(7) . .
C6 N1 Zn1 117.9(7) . .
C28 N2 C32 118.6(10) . .
C28 N2 Zn4 124.7(7) . .
C32 N2 Zn4 116.6(7) . .
C33 N3 C37 120.3(9) . .
C33 N3 Zn4 113.5(7) . .
C37 N3 Zn4 125.8(7) . .
C45 N5 C49 118.4(11) . .
C45 N5 Zn2 122.1(9) . .
C49 N5 Zn2 119.1(9) . .
C71 N6 C75 118.3(10) . .
C71 N6 Zn1 127.7(8) . .
C75 N6 Zn1 113.7(8) . .
C80 N7 C76 119.8(10) . .
C80 N7 Zn1 127.6(9) . .
C76 N7 Zn1 112.6(8) . .
C92 N9 C88 120.3(8) . .
C92 N9 Zn3 120.7(7) . .
C88 N9 Zn3 118.8(6) . .
C114 N10 C118 120.2(9) . .
C114 N10 Zn2 125.2(8) . .
C118 N10 Zn2 114.2(6) . .
C119 N11 C123 119.7(11) . .
C119 N11 Zn2 115.8(7) . .
C123 N11 Zn2 123.2(9) . .
C135 N13 C131 118.9(8) . .
C135 N13 Zn4 121.1(6) . .
C131 N13 Zn4 120.0(7) . .
C157 N14 C161 120.0(8) . .
C157 N14 Zn3 125.8(6) . .
C161 N14 Zn3 114.0(6) . .
C166 N15 C162 119.9(7) . .
C166 N15 Zn3 126.0(6) . .
C162 N15 Zn3 114.0(6) . .
O5 C1 C2 109.1(8) . .
N1 C2 C3 121.1(10) . .
N1 C2 C1 118.6(10) . .
C3 C2 C1 120.3(10) . .
C2 C3 C4 119.9(10) . .
C3 C4 C5 117.5(10) . .
C3 C4 C29 119.9(10) . .
C5 C4 C29 122.5(10) . .
C6 C5 C4 120.4(10) . .
N1 C6 C5 120.7(10) . .
N1 C6 C7 117.1(10) . .
C5 C6 C7 122.2(10) . .
O1 C7 C6 107.0(9) . .
O1 C8 C9 106.0(9) . .
C10 C9 C14 119.2(12) . .
C10 C9 C8 121.8(12) . .
C14 C9 C8 119.0(12) . .
C9 C10 C11 121.2(14) . .
C12 C11 C10 121.8(15) . .
C11 C12 C13 119.1(14) . .
C11 C12 C15 121.8(16) . .
C13 C12 C15 118.9(15) . .
C12 C13 C14 121.7(16) . .
C13 C14 C9 116.9(14) . .
O2 C15 C12 108.2(11) . .
O2 C16 C17 105.8(11) . .
O3 C17 C16 112.7(11) . .
O3 C18 C19 110.0(10) . .
O4 C19 C18 110.2(10) . .
O4 C20 C21 110.6(10) . .
C26 C21 C22 114.3(10) . .
C26 C21 C20 122.8(10) . .
C22 C21 C20 122.9(10) . .
C23 C22 C21 123.6(11) . .
C22 C23 C24 121.7(11) . .
C23 C24 C25 116.9(10) . .
C23 C24 C27 118.7(10) . .
C25 C24 C27 124.4(10) . .
C24 C25 C26 121.3(10) . .
C21 C26 C25 122.3(10) . .
O5 C27 C24 113.4(8) . .
N2 C28 C29 122.3(10) . .
C28 C29 C30 116.4(10) . .
C28 C29 C4 122.1(10) . .
C30 C29 C4 121.5(10) . .
C31 C30 C29 119.4(10) . .
C30 C31 C32 120.7(9) . .
C31 C32 N2 122.6(10) . .
C31 C32 C33 123.7(9) . .
N2 C32 C33 113.5(10) . .
N3 C33 C34 119.8(11) . .
N3 C33 C32 117.2(9) . .
C34 C33 C32 122.8(10) . .
C35 C34 C33 118.0(10) . .
C36 C35 C34 122.3(10) . .
C35 C36 C37 117.0(10) . .
C35 C36 C38 121.2(9) . .
C37 C36 C38 121.5(10) . .
N3 C37 C36 122.5(10) . .
C43 C38 C39 119.4(11) . .
C43 C38 C36 123.0(9) . .
C39 C38 C36 117.6(10) . .
C40 C39 C38 119.3(11) . .
C39 C40 C41 121.4(11) . .
N4 C41 C42 122.1(13) . .
N4 C41 C40 119.3(11) . .
C42 C41 C40 118.6(12) . .
C41 C42 C43 120.7(11) . .
C38 C43 C42 120.6(10) . .
O10 C44 C45 109.9(11) . .
N5 C45 C46 123.1(12) . .
N5 C45 C44 115.3(13) . .
C46 C45 C44 121.3(13) . .
C47 C46 C45 120.3(13) . .
C46 C47 C48 116.5(12) . .
C46 C47 C72 121.7(12) . .
C48 C47 C72 121.8(11) . .
C47 C48 C49 119.9(12) . .
N5 C49 C48 121.1(12) . .
N5 C49 C50 118.8(12) . .
C48 C49 C50 119.9(11) . .
O6 C50 C49 105.1(10) . .
O6 C51 C52 113.4(12) . .
C57 C52 C53 121(2) . .
C57 C52 C51 122(3) . .
C53 C52 C51 116(2) . .
C54 C53 C52 117(2) . .
C55 C54 C53 121(3) . .
C54 C55 C56 125(2) . .
C54 C55 C58 118(3) . .
C56 C55 C58 117(2) . .
C55 C56 C57 118(2) . .
C52 C57 C56 118(3) . .
O7 C58 C55 121.1(18) . .
C60 C59 O7 111.5(19) . .
O8 C60 C59 111(2) . .
O8 C61 C62 115(2) . .
O9 C62 C61 110.2(16) . .
O9 C63 C64 109.1(10) . .
C65 C64 C69 117.5(12) . .
C65 C64 C63 119.2(11) . .
C69 C64 C63 123.3(11) . .
C66 C65 C64 121.3(11) . .
C65 C66 C67 121.1(12) . .
C66 C67 C68 115.1(12) . .
C66 C67 C70 120.4(12) . .
C68 C67 C70 124.6(11) . .
C69 C68 C67 124.1(11) . .
C68 C69 C64 120.6(11) . .
O10 C70 C67 113.3(10) . .
N6 C71 C72 124.1(12) . .
C73 C72 C71 117.0(12) . .
C73 C72 C47 119.4(11) . .
C71 C72 C47 123.6(11) . .
C72 C73 C74 120.8(12) . .
C73 C74 C75 118.1(11) . .
N6 C75 C74 121.3(12) . .
N6 C75 C76 114.8(10) . .
C74 C75 C76 123.8(11) . .
N7 C76 C77 120.5(11) . .
N7 C76 C75 118.2(11) . .
C77 C76 C75 121.2(11) . .
C78 C77 C76 117.8(12) . .
C79 C78 C77 123.0(12) . .
C78 C79 C80 114.6(12) . .
C78 C79 C81 123.8(12) . .
C80 C79 C81 121.6(12) . .
N7 C80 C79 124.0(11) . .
C86 C81 C82 117.3(13) . .
C86 C81 C79 118.7(12) . .
C82 C81 C79 123.8(12) . .
C81 C82 C83 122.6(13) . .
C82 C83 C84 117.7(13) . .
C85 C84 N8 121.5(13) . .
C85 C84 C83 119.6(12) . .
N8 C84 C83 118.8(13) . .
C86 C85 C84 120.8(12) . .
C81 C86 C85 121.9(13) . .
O15 C87 C88 110.9(9) . .
N9 C88 C89 120.2(9) . .
N9 C88 C87 118.3(8) . .
C89 C88 C87 121.4(10) . .
C90 C89 C88 118.6(10) . .
C89 C90 C91 119.5(9) . .
C89 C90 C115 118.3(10) . .
C91 C90 C115 122.2(9) . .
C92 C91 C90 118.7(10) . .
N9 C92 C91 122.6(11) . .
N9 C92 C93 118.3(8) . .
C91 C92 C93 119.0(9) . .
O11 C93 C92 109.6(8) . .
O11 C94 C95 109.9(9) . .
C100 C95 C96 116.0(13) . .
C100 C95 C94 120.8(12) . .
C96 C95 C94 123.2(12) . .
C97 C96 C95 126.5(17) . .
C98 C97 C96 117(2) . .
C97 C98 C99 124.6(18) . .
C97 C98 C101 122(2) . .
C99 C98 C101 114(2) . .
C98 C99 C100 115.5(15) . .
C95 C100 C99 119.9(14) . .
O12 C101 C98 117.5(16) . .
O12 C102 C103 110.7(11) . .
O13 C103 C102 105.2(11) . .
O13 C104 C105 105.9(13) . .
O14 C105 C104 113.0(14) . .
O14 C106 C107 106.4(12) . .
C112 C107 C108 116.4(12) . .
C112 C107 C106 120.8(15) . .
C108 C107 C106 122.9(13) . .
C107 C108 C109 124.2(11) . .
C110 C109 C108 116.8(12) . .
C109 C110 C111 119.4(11) . .
C109 C110 C113 118.6(12) . .
C111 C110 C113 121.9(11) . .
C112 C111 C110 122.3(11) . .
C111 C112 C107 120.9(13) . .
O15 C113 C110 109.6(10) . .
N10 C114 C115 121.4(10) . .
C116 C115 C114 117.2(8) . .
C116 C115 C90 122.7(9) . .
C114 C115 C90 119.9(9) . .
C115 C116 C117 119.7(10) . .
C118 C117 C116 119.7(11) . .
N10 C118 C117 121.7(9) . .
N10 C118 C119 113.7(9) . .
C117 C118 C119 124.7(11) . .
N11 C119 C120 119.7(9) . .
N11 C119 C118 117.1(10) . .
C120 C119 C118 123.1(11) . .
C119 C120 C121 121.0(12) . .
C120 C121 C122 118.8(11) . .
C123 C122 C121 116.3(10) . .
C123 C122 C124 118.4(11) . .
C121 C122 C124 125.1(10) . .
N11 C123 C122 124.2(12) . .
C129 C124 C125 115.8(11) . .
C129 C124 C122 124.7(12) . .
C125 C124 C122 119.5(11) . .
C124 C125 C126 120.5(14) . .
C127 C126 C125 120.8(14) . .
C128 C127 C126 119.2(12) . .
C128 C127 N12 121.1(12) . .
C126 C127 N12 119.7(12) . .
C127 C128 C129 120.6(13) . .
C124 C129 C128 123.1(14) . .
O20 C130 C131 108.0(8) . .
N13 C131 C132 121.2(9) . .
N13 C131 C130 117.5(8) . .
C132 C131 C130 121.2(9) . .
C133 C132 C131 121.2(9) . .
C132 C133 C134 117.3(9) . .
C132 C133 C158 122.3(9) . .
C134 C133 C158 120.4(9) . .
C135 C134 C133 118.7(9) . .
N13 C135 C134 122.6(9) . .
N13 C135 C136 119.0(9) . .
C134 C135 C136 118.4(10) . .
O16 C136 C135 108.9(9) . .
O16 C137 C138 109.6(10) . .
C143 C138 C139 118.9(11) . .
C143 C138 C137 119.9(12) . .
C139 C138 C137 121.2(10) . .
C138 C139 C140 121.4(11) . .
C141 C140 C139 118.2(13) . .
C140 C141 C142 121.0(12) . .
C140 C141 C144 118.8(14) . .
C142 C141 C144 120.0(12) . .
C143 C142 C141 117.5(11) . .
C138 C143 C142 122.8(13) . .
O17 C144 C141 109.9(10) . .
O17 C145 C146 110.7(11) . .
O18 C146 C145 118.4(11) . .
O18 C147 C148 112.2(13) . .
O19 C148 C147 108.9(11) . .
O19 C149 C150 107.5(11) . .
C151 C150 C155 117.2(11) . .
C151 C150 C149 121.2(12) . .
C155 C150 C149 121.5(13) . .
C150 C151 C152 122.2(12) . .
C153 C152 C151 120.1(13) . .
C154 C153 C152 116.5(11) . .
C154 C153 C156 121.2(12) . .
C152 C153 C156 122.3(13) . .
C155 C154 C153 122.6(12) . .
C154 C155 C150 121.2(13) . .
O20 C156 C153 109.5(9) . .
N14 C157 C158 123.2(8) . .
C157 C158 C159 117.9(9) . .
C157 C158 C133 120.8(8) . .
C159 C158 C133 121.3(9) . .
C160 C159 C158 119.2(9) . .
C159 C160 C161 120.7(9) . .
N14 C161 C160 118.9(9) . .
N14 C161 C162 117.6(8) . .
C160 C161 C162 123.4(9) . .
N15 C162 C163 119.4(9) . .
N15 C162 C161 115.8(8) . .
C163 C162 C161 124.7(9) . .
C164 C163 C162 119.6(10) . .
C163 C164 C165 121.5(9) . .
C166 C165 C164 115.0(9) . .
C166 C165 C167 120.5(9) . .
C164 C165 C167 124.5(8) . .
N15 C166 C165 124.3(9) . .
C172 C167 C168 117.6(9) . .
C172 C167 C165 122.2(9) . .
C168 C167 C165 120.2(10) . .
C169 C168 C167 118.9(11) . .
C170 C169 C168 122.6(11) . .
C169 C170 N16 122.3(12) . .
C169 C170 C171 118.2(10) . .
N16 C170 C171 119.5(13) . .
C172 C171 C170 120.2(12) . .
C171 C172 C167 122.5(11) . .
C173 N17 Zn1 171.5(11) . .
N17 C173 C174 178.8(15) . .
C175 N18 Zn4 163.3(12) . .
N18 C175 C176 173.1(17) . .
N19 C177 C178 176(2) . .
N20 C179 C180 158(5) . .
N21 C181 C182 171(4) . .
N22 C183 C184 160(3) . .
N23 C185 C186 154(3) . .
N24 C187 C188 178(3) . .
N25 C189 C190 178(3) . .
N26 C191 C192 157(4) . .
N27 C193 C194 140(4) . .
O24 Cl1 O22 109.3(6) . .
O24 Cl1 O21 109.8(7) . .
O22 Cl1 O21 110.4(6) . .
O24 Cl1 O23 109.8(6) . .
O22 Cl1 O23 109.6(5) . .
O21 Cl1 O23 108.0(5) . .
O28 Cl2 O27 110.7(7) . .
O28 Cl2 O25 108.3(6) . .
O27 Cl2 O25 109.0(6) . .
O28 Cl2 O26 108.8(6) . .
O27 Cl2 O26 111.0(7) . .
O25 Cl2 O26 109.0(5) . .
O30 Cl3 O32 108.9(11) . .
O30 Cl3 O31 116.1(10) . .
O32 Cl3 O31 106.1(8) . .
O30 Cl3 O29 107.2(8) . .
O32 Cl3 O29 108.8(9) . .
O31 Cl3 O29 109.6(8) . .
O34 Cl4 O36 110.5(12) . .
O34 Cl4 O35 109.1(10) . .
O36 Cl4 O35 106.5(11) . .
O34 Cl4 O33 113.9(8) . .
O36 Cl4 O33 108.6(8) . .
O35 Cl4 O33 108.0(7) . .
O39 Cl5 O38 122.6(16) . .
O39 Cl5 O37 104.9(14) . .
O38 Cl5 O37 105.9(11) . .
O39 Cl5 O40 114.8(11) . .
O38 Cl5 O40 100.9(11) . .
O37 Cl5 O40 106.8(9) . .
O43 Cl6 O42 124.2(12) . .
O43 Cl6 O44 111.2(8) . .
O42 Cl6 O44 110.5(8) . .
O43 Cl6 O41 103.5(8) . .
O42 Cl6 O41 99.2(8) . .
O44 Cl6 O41 105.6(10) . .
O47 Cl7 O45 120.4(8) . .
O47 Cl7 O46 130.4(8) . .
O45 Cl7 O46 104.3(7) . .
O47 Cl7 O48 103.0(7) . .
O45 Cl7 O48 96.2(6) . .
O46 Cl7 O48 91.6(7) . .
O52 Cl8 O51 126.5(15) . .
O52 Cl8 O49 136.8(15) . .
O51 Cl8 O49 91.8(11) . .
O52 Cl8 O50 97.1(11) . .
O51 Cl8 O50 107.1(14) . .
O49 Cl8 O50 87.9(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.057(9) .
Zn1 N6 2.084(10) .
Zn1 N7 2.085(9) .
Zn1 N17 2.149(11) .
Zn1 O1 2.204(7) .
Zn1 O5 2.268(6) .
Zn2 N11 2.032(10) .
Zn2 N5 2.011(10) .
Zn2 N10 2.124(8) .
Zn2 O6 2.147(8) .
Zn2 O53 2.182(9) .
Zn2 O10 2.251(7) .
Zn3 N9 2.075(7) .
Zn3 O54 2.082(7) .
Zn3 N15 2.112(7) .
Zn3 N14 2.111(8) .
Zn3 O15 2.234(8) .
Zn3 O11 2.241(7) .
Zn4 N13 2.043(8) .
Zn4 N2 2.063(9) .
Zn4 N3 2.079(8) .
Zn4 N18 2.199(11) .
Zn4 O16 2.245(8) .
Zn4 O20 2.291(7) .
O1 C7 1.431(12) .
O1 C8 1.464(12) .
O2 C15 1.415(14) .
O2 C16 1.429(13) .
O3 C18 1.418(13) .
O3 C17 1.455(13) .
O4 C19 1.407(11) .
O4 C20 1.459(13) .
O5 C1 1.433(11) .
O5 C27 1.459(10) .
O6 C50 1.443(13) .
O6 C51 1.453(14) .
O7 C58 1.314(14) .
O7 C59 1.59(2) .
O8 C60 1.31(2) .
O8 C61 1.38(2) .
O9 C63 1.412(15) .
O9 C62 1.432(17) .
O10 C70 1.411(13) .
O10 C44 1.420(14) .
O11 C93 1.440(10) .
O11 C94 1.469(12) .
O12 C101 1.200(17) .
O12 C102 1.412(14) .
O13 C103 1.443(14) .
O13 C104 1.438(15) .
O14 C105 1.412(16) .
O14 C106 1.403(16) .
O15 C87 1.409(11) .
O15 C113 1.482(12) .
O16 C136 1.408(11) .
O16 C137 1.491(12) .
O17 C145 1.415(13) .
O17 C144 1.407(14) .
O18 C147 1.378(16) .
O18 C146 1.414(16) .
O19 C148 1.402(13) .
O19 C149 1.408(14) .
O20 C130 1.451(11) .
O20 C156 1.448(12) .
N1 C2 1.343(13) .
N1 C6 1.354(12) .
N2 C28 1.348(13) .
N2 C32 1.344(11) .
N3 C33 1.360(13) .
N3 C37 1.368(13) .
N4 C41 1.376(14) .
N5 C45 1.328(15) .
N5 C49 1.340(13) .
N6 C71 1.330(14) .
N6 C75 1.365(13) .
N7 C80 1.306(13) .
N7 C76 1.346(13) .
N8 C84 1.396(15) .
N9 C92 1.335(12) .
N9 C88 1.363(12) .
N10 C114 1.341(11) .
N10 C118 1.357(13) .
N11 C119 1.346(13) .
N11 C123 1.343(12) .
N12 C127 1.387(13) .
N13 C135 1.332(12) .
N13 C131 1.357(12) .
N14 C157 1.332(10) .
N14 C161 1.353(11) .
N15 C166 1.327(11) .
N15 C162 1.378(12) .
N16 C170 1.391(13) .
C1 C2 1.484(13) .
C2 C3 1.376(14) .
C3 C4 1.410(13) .
C4 C5 1.380(14) .
C4 C29 1.480(14) .
C5 C6 1.384(14) .
C6 C7 1.500(15) .
C8 C9 1.498(15) .
C9 C10 1.370(17) .
C9 C14 1.434(16) .
C10 C11 1.365(16) .
C11 C12 1.356(18) .
C12 C13 1.38(2) .
C12 C15 1.522(18) .
C13 C14 1.416(17) .
C16 C17 1.517(17) .
C18 C19 1.471(15) .
C20 C21 1.477(14) .
C21 C26 1.372(13) .
C21 C22 1.406(15) .
C22 C23 1.346(14) .
C23 C24 1.357(14) .
C24 C25 1.385(14) .
C24 C27 1.494(13) .
C25 C26 1.385(13) .
C28 C29 1.417(15) .
C29 C30 1.425(13) .
C30 C31 1.356(14) .
C31 C32 1.355(15) .
C32 C33 1.470(15) .
C33 C34 1.398(13) .
C34 C35 1.412(14) .
C35 C36 1.361(14) .
C36 C37 1.383(13) .
C36 C38 1.456(14) .
C38 C43 1.364(14) .
C38 C39 1.411(13) .
C39 C40 1.399(15) .
C40 C41 1.400(16) .
C41 C42 1.368(14) .
C42 C43 1.425(15) .
C44 C45 1.517(16) .
C45 C46 1.375(17) .
C46 C47 1.360(15) .
C47 C48 1.416(16) .
C47 C72 1.465(16) .
C48 C49 1.394(17) .
C49 C50 1.512(16) .
C51 C52 1.49(2) .
C52 C57 1.37(3) .
C52 C53 1.41(3) .
C53 C54 1.40(2) .
C54 C55 1.31(3) .
C55 C56 1.33(3) .
C55 C58 1.490(16) .
C56 C57 1.47(2) .
C59 C60 1.45(2) .
C61 C62 1.50(3) .
C63 C64 1.513(17) .
C64 C65 1.373(15) .
C64 C69 1.387(15) .
C65 C66 1.386(16) .
C66 C67 1.378(15) .
C67 C68 1.413(16) .
C67 C70 1.471(16) .
C68 C69 1.311(15) .
C71 C72 1.394(15) .
C72 C73 1.385(15) .
C73 C74 1.387(16) .
C74 C75 1.408(15) .
C75 C76 1.481(15) .
C76 C77 1.410(15) .
C77 C78 1.366(16) .
C78 C79 1.371(16) .
C79 C80 1.425(15) .
C79 C81 1.469(17) .
C81 C86 1.367(15) .
C81 C82 1.391(16) .
C82 C83 1.412(17) .
C83 C84 1.377(16) .
C84 C85 1.402(16) .
C85 C86 1.363(16) .
C87 C88 1.486(13) .
C88 C89 1.401(12) .
C89 C90 1.388(14) .
C90 C91 1.407(14) .
C90 C115 1.485(12) .
C91 C92 1.354(12) .
C92 C93 1.513(14) .
C94 C95 1.472(16) .
C95 C100 1.370(15) .
C95 C96 1.371(16) .
C96 C97 1.31(2) .
C97 C98 1.31(3) .
C98 C99 1.38(3) .
C98 C101 1.58(2) .
C99 C100 1.45(2) .
C102 C103 1.491(16) .
C104 C105 1.45(2) .
C106 C107 1.515(17) .
C107 C112 1.375(16) .
C107 C108 1.359(17) .
C108 C109 1.419(16) .
C109 C110 1.360(14) .
C110 C111 1.373(15) .
C110 C113 1.513(16) .
C111 C112 1.358(15) .
C114 C115 1.429(13) .
C115 C116 1.402(14) .
C116 C117 1.399(12) .
C117 C118 1.366(14) .
C118 C119 1.467(12) .
C119 C120 1.362(15) .
C120 C121 1.403(13) .
C121 C122 1.404(15) .
C122 C123 1.372(15) .
C122 C124 1.502(14) .
C124 C129 1.356(16) .
C124 C125 1.390(17) .
C125 C126 1.400(17) .
C126 C127 1.359(17) .
C127 C128 1.319(16) .
C128 C129 1.390(16) .
C130 C131 1.491(13) .
C131 C132 1.370(12) .
C132 C133 1.390(13) .
C133 C134 1.399(13) .
C133 C158 1.487(12) .
C134 C135 1.402(12) .
C135 C136 1.484(13) .
C137 C138 1.543(15) .
C138 C143 1.340(14) .
C138 C139 1.399(16) .
C139 C140 1.361(15) .
C140 C141 1.396(16) .
C141 C142 1.405(18) .
C141 C144 1.542(16) .
C142 C143 1.371(16) .
C145 C146 1.471(17) .
C147 C148 1.467(18) .
C149 C150 1.489(15) .
C150 C151 1.358(17) .
C150 C155 1.415(15) .
C151 C152 1.400(16) .
C152 C153 1.411(16) .
C153 C154 1.393(17) .
C153 C156 1.472(15) .
C154 C155 1.347(15) .
C157 C158 1.373(12) .
C158 C159 1.389(13) .
C159 C160 1.366(12) .
C160 C161 1.402(13) .
C161 C162 1.441(12) .
C162 C163 1.380(12) .
C163 C164 1.372(12) .
C164 C165 1.411(13) .
C165 C166 1.382(12) .
C165 C167 1.462(12) .
C167 C172 1.366(14) .
C167 C168 1.428(13) .
C168 C169 1.398(13) .
C169 C170 1.349(17) .
C170 C171 1.409(17) .
C171 C172 1.374(14) .
N17 C173 1.153(14) .
C173 C174 1.463(18) .
N18 C175 1.129(11) .
C175 C176 1.416(12) .
N19 C177 1.088(13) .
C177 C178 1.436(13) .
N20 C179 1.049(16) .
C179 C180 1.423(17) .
N21 C181 1.054(14) .
C181 C182 1.416(14) .
N22 C183 1.043(14) .
C183 C184 1.396(15) .
N23 C185 1.031(13) .
C185 C186 1.461(14) .
N24 C187 1.072(13) .
C187 C188 1.406(13) .
N25 C189 1.040(14) .
C189 C190 1.415(14) .
N26 C191 1.038(15) .
C191 C192 1.420(15) .
N27 C193 1.074(15) .
C193 C194 1.427(17) .
Cl1 O24 1.392(9) .
Cl1 O22 1.426(7) .
Cl1 O21 1.429(9) .
Cl1 O23 1.436(8) .
Cl2 O28 1.415(9) .
Cl2 O27 1.415(9) .
Cl2 O25 1.453(8) .
Cl2 O26 1.459(9) .
Cl3 O30 1.331(10) .
Cl3 O32 1.408(11) .
Cl3 O31 1.434(10) .
Cl3 O29 1.439(11) .
Cl4 O34 1.395(12) .
Cl4 O36 1.389(13) .
Cl4 O35 1.400(10) .
Cl4 O33 1.418(10) .
Cl5 O39 1.262(17) .
Cl5 O38 1.288(13) .
Cl5 O37 1.342(12) .
Cl5 O40 1.442(13) .
Cl6 O43 1.324(14) .
Cl6 O42 1.330(13) .
Cl6 O44 1.451(13) .
Cl6 O41 1.534(14) .
Cl7 O47 1.289(11) .
Cl7 O45 1.361(10) .
Cl7 O46 1.393(12) .
Cl7 O48 1.555(11) .
Cl8 O52 1.326(15) .
Cl8 O51 1.320(18) .
Cl8 O49 1.383(15) .
Cl8 O50 1.58(2) .
