#------------------------------------------------------------------------------
#$Date: 2022-09-20 11:32:02 +0300 (Tue, 20 Sep 2022) $
#$Revision: 277994 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/18/1551829.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_1551829
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            'C124 H98 Cl4 F12 N10 O30 Zn2'
_chemical_formula_weight         2708.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 101.142(2)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   33.7737(7)
_cell_length_b                   19.1957(5)
_cell_length_c                   37.7788(7)
_cell_measurement_reflns_used    6889
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      56.1570
_cell_measurement_theta_min      3.2110
_cell_volume                     24030.7(9)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
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 0.984
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.1046
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            37856
_diffrn_reflns_point_group_measured_fraction_full 0.633
_diffrn_reflns_point_group_measured_fraction_max 0.632
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.999
_diffrn_reflns_theta_min         3.125
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_description       plate
_exptl_crystal_F_000             8328
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
; 
 Flack x determined using 2280 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2398
_refine_ls_number_reflns         27705
_refine_ls_number_restraints     1066
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0928
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.002
_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          0.2230
_refine_ls_wR_factor_ref         0.2593
_reflns_Friedel_coverage         0.246
_reflns_Friedel_fraction_full    0.260
_reflns_Friedel_fraction_max     0.258
_reflns_number_gt                14604
_reflns_number_total             27705
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2608-s5.cif
_cod_data_source_block           ic17351_sq
_cod_depositor_comments
;

2022-09-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C372 H294 Cl12 F36 N30 O90 Zn6'
_cod_original_formula_weight         8125.97
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1551829
_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.38697(4) 0.37158(10) 0.26871(4) 0.0606(4) Uani 1 1 d . . . . .
Zn2 Zn 0.39191(5) 0.73396(10) 0.70795(4) 0.0617(4) Uani 1 1 d . . . . .
Zn3 Zn 0.32449(4) 0.87769(10) 0.28861(4) 0.0607(4) Uani 1 1 d . . . . .
F1 F 0.2363(3) 1.1274(6) 1.0180(3) 0.111(3) Uani 1 1 d D U . . .
F2 F 0.1801(3) 1.1207(5) 0.9819(3) 0.111(3) Uani 1 1 d D U . . .
F3 F 0.1824(3) 1.0903(5) 1.0350(3) 0.130(3) Uani 1 1 d D U . . .
F4 F 0.1282(3) 0.8495(7) 0.9580(3) 0.148(4) Uani 1 1 d . U . . .
F5 F 0.1417(3) 0.8466(6) 1.0158(3) 0.146(4) Uani 1 1 d . U . . .
F6 F 0.1742(3) 0.7751(7) 0.9860(3) 0.119(3) Uani 1 1 d . U . . .
F7 F 0.2307(3) -0.1699(6) 0.0591(3) 0.113(3) Uani 1 1 d . U . . .
F8 F 0.2736(3) -0.2293(7) 0.0936(3) 0.137(4) Uani 1 1 d . U . . .
F9 F 0.2491(3) -0.2661(6) 0.0401(2) 0.115(3) Uani 1 1 d . U . . .
F10 F 0.4041(4) -0.1786(8) -0.0188(5) 0.201(5) Uani 1 1 d D U . . .
F11 F 0.4121(5) -0.2461(10) 0.0274(4) 0.232(6) Uani 1 1 d D U . . .
F12 F 0.3686(4) -0.2684(7) -0.0192(3) 0.165(4) Uani 1 1 d D U . . .
F13 F -0.0766(3) 0.9642(6) 0.0212(3) 0.132(3) Uani 1 1 d D U . . .
F14 F -0.0977(3) 1.0669(6) 0.0063(3) 0.126(3) Uani 1 1 d D U . . .
F15 F -0.0923(3) 1.0364(8) 0.0603(3) 0.149(4) Uani 1 1 d D U . . .
F16 F 0.0562(4) 1.2474(8) 0.0770(4) 0.199(5) Uani 1 1 d D U . . .
F17 F 0.0093(4) 1.2719(9) 0.0370(3) 0.204(5) Uani 1 1 d D U . . .
F18 F -0.0045(4) 1.2576(9) 0.0825(4) 0.191(5) Uani 1 1 d D U . . .
O1 O 0.3516(2) 0.2899(5) 0.2918(2) 0.068(2) Uani 1 1 d . . . . .
O2 O 0.1972(3) 0.4699(6) 0.1940(3) 0.087(3) Uani 1 1 d . . . . .
O3 O 0.2188(3) 0.5905(6) 0.1572(3) 0.101(4) Uani 1 1 d . . . . .
O4 O 0.2981(3) 0.5715(5) 0.1392(2) 0.077(3) Uani 1 1 d . . . . .
O5 O 0.4348(2) 0.4493(6) 0.2765(2) 0.078(3) Uani 1 1 d . . . . .
O6 O 0.2714(3) 0.8213(8) 0.9285(3) 0.121(5) Uani 1 1 d . . . . .
O7 O 0.3255(2) 0.7092(5) 0.69163(19) 0.067(2) Uani 1 1 d . . . . .
O8 O 0.3744(4) 0.4191(7) 0.7869(4) 0.129(5) Uani 1 1 d . U . . .
O9 O 0.4464(5) 0.4416(11) 0.8353(5) 0.175(8) Uani 1 1 d . . . . .
O10 O 0.4967(4) 0.5625(9) 0.8337(3) 0.117(4) Uani 1 1 d . . . . .
O11 O 0.4491(3) 0.7644(6) 0.6896(2) 0.086(3) Uani 1 1 d . . . . .
O12 O 0.3003(3) 0.0306(5) 0.0812(2) 0.078(3) Uani 1 1 d . . . . .
O13 O 0.4235(3) 0.2960(5) 0.2530(2) 0.074(3) Uani 1 1 d . . . . .
O14 O 0.3798(3) 0.8320(5) 0.7209(2) 0.081(3) Uani 1 1 d D . . . .
O15 O 0.6552(3) 0.7737(5) 0.6951(2) 0.072(2) Uani 1 1 d . . . . .
O16 O 0.5914(3) 0.8326(6) 0.8503(2) 0.082(3) Uani 1 1 d . . . . .
O17 O 0.5671(4) 0.9716(8) 0.8644(3) 0.114(4) Uani 1 1 d . . . . .
O18 O 0.5775(3) 1.0756(6) 0.8159(3) 0.099(3) Uani 1 1 d . . . . .
O19 O 0.6891(3) 0.9852(5) 0.6961(2) 0.071(2) Uani 1 1 d . . . . .
O20 O 0.1197(3) 1.0496(7) 0.0971(2) 0.086(3) Uani 1 1 d . . . . .
O21 O 0.2634(2) 0.8513(5) 0.2807(2) 0.071(3) Uani 1 1 d . . . . .
N1 N 0.4130(3) 0.3642(7) 0.3230(3) 0.071(3) Uani 1 1 d . . . . .
N2 N 0.4120(3) 0.6265(6) 0.7045(2) 0.062(3) Uani 1 1 d . . . . .
N3 N 0.3959(3) 0.6958(6) 0.7602(2) 0.059(3) Uani 1 1 d . . . . .
N4 N 0.3290(3) 0.8816(7) 0.9222(2) 0.075(3) Uani 1 1 d . . . . .
H4B H 0.3439 0.9181 0.9299 0.090 Uiso 1 1 calc R U . . .
N5 N 0.2820(3) 0.9319(6) 0.9518(3) 0.070(3) Uani 1 1 d . . . . .
H5A H 0.2985 0.9677 0.9534 0.084 Uiso 1 1 calc R U . . .
N6 N 0.3749(3) 0.7527(6) 0.6526(2) 0.063(3) Uani 1 1 d . . . . .
N7 N 0.3460(3) 0.4534(6) 0.2745(3) 0.062(3) Uani 1 1 d . . . . .
N8 N 0.3488(3) 0.3746(6) 0.2182(2) 0.063(3) Uani 1 1 d . . . . .
N9 N 0.3396(4) 0.1125(6) 0.0614(3) 0.077(3) Uani 1 1 d . . . . .
H9B H 0.3538 0.1209 0.0445 0.092 Uiso 1 1 calc R U . . .
N10 N 0.3391(4) -0.0003(6) 0.0409(3) 0.074(3) Uani 1 1 d . . . . .
H10H H 0.3549 0.0176 0.0273 0.089 Uiso 1 1 calc R U . . .
N11 N 0.6671(3) 0.8796(8) 0.6548(2) 0.074(3) Uani 1 1 d . . . . .
N12 N 0.3857(3) 0.9043(6) 0.2860(3) 0.063(3) Uani 1 1 d . . . . .
N13 N 0.3221(3) 0.8987(5) 0.2344(2) 0.054(2) Uani 1 1 d . . . . .
N14 N 0.1317(3) 0.9348(9) 0.0850(3) 0.095(4) Uani 1 1 d . U . . .
H14O H 0.1204 0.8979 0.0733 0.114 Uiso 1 1 calc R U . . .
N15 N 0.0700(3) 0.9885(9) 0.0612(3) 0.105(5) Uani 1 1 d . . . . .
H15K H 0.0650 0.9490 0.0494 0.126 Uiso 1 1 calc R U . . .
C1 C 0.4397(4) 0.4107(9) 0.3375(4) 0.080(4) Uani 1 1 d . . . . .
C2 C 0.4495(4) 0.4240(9) 0.3736(4) 0.084(4) Uani 1 1 d . . . . .
H2A H 0.4681 0.4601 0.3822 0.100 Uiso 1 1 calc R U . . .
C3 C 0.4332(4) 0.3867(12) 0.3971(4) 0.102(6) Uani 1 1 d . . . . .
C4 C 0.4072(4) 0.3355(11) 0.3824(4) 0.095(5) Uani 1 1 d . . . . .
H4A H 0.3962 0.3056 0.3980 0.114 Uiso 1 1 calc R U . . .
C5 C 0.3962(5) 0.3254(10) 0.3451(3) 0.087(5) Uani 1 1 d . . . . .
C6 C 0.3674(5) 0.2702(9) 0.3270(4) 0.090(5) Uani 1 1 d . . . . .
H6A H 0.3818 0.2253 0.3270 0.107 Uiso 1 1 calc R U . . .
H6B H 0.3453 0.2638 0.3404 0.107 Uiso 1 1 calc R U . . .
C7 C 0.3193(4) 0.2463(7) 0.2729(3) 0.062(3) Uani 1 1 d . . . . .
H7A H 0.3134 0.2088 0.2892 0.074 Uiso 1 1 calc R U . . .
H7B H 0.3277 0.2242 0.2519 0.074 Uiso 1 1 calc R U . . .
C8 C 0.2814(3) 0.2896(6) 0.2601(3) 0.053(3) Uani 1 1 d . . . . .
C9 C 0.2600(4) 0.2814(7) 0.2260(4) 0.065(3) Uani 1 1 d . . . . .
H9A H 0.2676 0.2461 0.2110 0.078 Uiso 1 1 calc R U . . .
C10 C 0.2268(4) 0.3242(8) 0.2125(3) 0.071(4) Uani 1 1 d . . . . .
H10G H 0.2128 0.3181 0.1883 0.085 Uiso 1 1 calc R U . . .
C11 C 0.2148(4) 0.3734(9) 0.2332(4) 0.078(4) Uani 1 1 d . . . . .
C12 C 0.2362(4) 0.3807(8) 0.2692(3) 0.070(3) Uani 1 1 d . . . . .
H12E H 0.2279 0.4147 0.2846 0.084 Uiso 1 1 calc R U . . .
C13 C 0.2691(4) 0.3384(7) 0.2820(3) 0.063(3) Uani 1 1 d . . . . .
H13H H 0.2832 0.3433 0.3062 0.075 Uiso 1 1 calc R U . . .
C14 C 0.1811(4) 0.4245(9) 0.2184(4) 0.085(5) Uani 1 1 d . . . . .
H14K H 0.1570 0.3994 0.2055 0.102 Uiso 1 1 calc R U . . .
H14N H 0.1733 0.4518 0.2383 0.102 Uiso 1 1 calc R U . . .
C15 C 0.1697(4) 0.5200(8) 0.1773(4) 0.083(4) Uani 1 1 d . U . . .
H15I H 0.1653 0.5550 0.1954 0.099 Uiso 1 1 calc R U . . .
H15J H 0.1435 0.4973 0.1678 0.099 Uiso 1 1 calc R U . . .
C16 C 0.1838(6) 0.5553(12) 0.1478(5) 0.121(7) Uani 1 1 d . U . . .
H16F H 0.1870 0.5201 0.1294 0.145 Uiso 1 1 calc R U . . .
H16G H 0.1626 0.5884 0.1363 0.145 Uiso 1 1 calc R U . . .
C17 C 0.2334(4) 0.6269(10) 0.1303(4) 0.096(5) Uani 1 1 d . . . . .
H17F H 0.2473 0.6695 0.1411 0.115 Uiso 1 1 calc R U . . .
H17G H 0.2102 0.6419 0.1117 0.115 Uiso 1 1 calc R U . . .
C18 C 0.2624(4) 0.5861(11) 0.1120(3) 0.101(6) Uani 1 1 d . . . . .
H18D H 0.2497 0.5421 0.1019 0.121 Uiso 1 1 calc R U . . .
H18E H 0.2697 0.6138 0.0921 0.121 Uiso 1 1 calc R U . . .
C19 C 0.3301(4) 0.5447(10) 0.1259(4) 0.086(5) Uani 1 1 d . U . . .
H19A H 0.3397 0.5787 0.1098 0.103 Uiso 1 1 calc R U . . .
H19B H 0.3222 0.5013 0.1123 0.103 Uiso 1 1 calc R U . . .
C20 C 0.3636(4) 0.5297(9) 0.1593(5) 0.088(4) Uani 1 1 d . U . . .
C21 C 0.3693(4) 0.5696(8) 0.1897(3) 0.069(4) Uani 1 1 d . . . . .
H21A H 0.3540 0.6109 0.1903 0.083 Uiso 1 1 calc R U . . .
C22 C 0.3976(4) 0.5500(8) 0.2197(4) 0.074(4) Uani 1 1 d . . . . .
H22A H 0.3997 0.5744 0.2419 0.089 Uiso 1 1 calc R U . . .
C23 C 0.4233(4) 0.4929(8) 0.2167(4) 0.069(4) Uani 1 1 d . . . . .
C24 C 0.4197(4) 0.4559(8) 0.1864(5) 0.082(4) Uani 1 1 d . . . . .
H24A H 0.4371 0.4175 0.1853 0.099 Uiso 1 1 calc R U . . .
C25 C 0.3905(5) 0.4736(9) 0.1565(4) 0.084(4) Uani 1 1 d . U . . .
H25A H 0.3885 0.4486 0.1345 0.101 Uiso 1 1 calc R U . . .
C26 C 0.4535(4) 0.4760(10) 0.2488(4) 0.092(5) Uani 1 1 d . . . . .
H26A H 0.4726 0.4410 0.2425 0.110 Uiso 1 1 calc R U . . .
H26B H 0.4691 0.5184 0.2575 0.110 Uiso 1 1 calc R U . . .
C27 C 0.4615(5) 0.4498(9) 0.3105(4) 0.089(5) Uani 1 1 d . . . . .
H27A H 0.4677 0.4982 0.3186 0.107 Uiso 1 1 calc R U . . .
H27B H 0.4870 0.4259 0.3088 0.107 Uiso 1 1 calc R U . . .
C28 C 0.4371(5) 0.3959(13) 0.4347(3) 0.129(9) Uani 1 1 d D . . . .
C29 C 0.4404(5) 0.4153(13) 0.4648(4) 0.143(9) Uani 1 1 d D . . . .
C30 C 0.4462(4) 0.4336(8) 0.5041(2) 0.153(6) Uani 1 1 d DG U . . .
C31 C 0.4426(5) 0.3810(6) 0.5286(3) 0.171(10) Uani 1 1 d DG . . . .
H31A H 0.4406 0.3338 0.5209 0.205 Uiso 1 1 calc R U . . .
C32 C 0.4420(4) 0.3975(7) 0.5643(3) 0.149(9) Uani 1 1 d DG U . . .
H32A H 0.4395 0.3616 0.5811 0.178 Uiso 1 1 calc R U . . .
C33 C 0.4449(4) 0.4666(8) 0.5756(2) 0.111(6) Uani 1 1 d DG U . . .
C34 C 0.4485(5) 0.5192(6) 0.5511(3) 0.164(6) Uani 1 1 d DG U . . .
H34A H 0.4505 0.5664 0.5588 0.197 Uiso 1 1 calc R U . . .
C35 C 0.4491(5) 0.5027(7) 0.5154(3) 0.166(6) Uani 1 1 d DG U . . .
H35A H 0.4515 0.5387 0.4986 0.199 Uiso 1 1 calc R U . . .
C36 C 0.4406(4) 0.4804(9) 0.6104(4) 0.087(4) Uani 1 1 d . . . . .
C37 C 0.4363(4) 0.5011(9) 0.6401(4) 0.082(4) Uani 1 1 d . . . . .
C38 C 0.4200(3) 0.5958(9) 0.6741(3) 0.072(4) Uani 1 1 d . . . . .
H38A H 0.4184 0.6224 0.6527 0.086 Uiso 1 1 calc R U . . .
C39 C 0.4303(4) 0.5276(7) 0.6743(3) 0.062(3) Uani 1 1 d . . . . .
C40 C 0.4346(3) 0.4882(9) 0.7058(3) 0.069(4) Uani 1 1 d . . . . .
H40A H 0.4423 0.4405 0.7067 0.083 Uiso 1 1 calc R U . . .
C41 C 0.4269(4) 0.5236(7) 0.7353(3) 0.063(3) Uani 1 1 d . . . . .
H41A H 0.4298 0.4986 0.7574 0.076 Uiso 1 1 calc R U . . .
C42 C 0.4156(3) 0.5910(8) 0.7356(3) 0.055(3) Uani 1 1 d . . . . .
C43 C 0.4054(3) 0.6295(7) 0.7657(3) 0.054(3) Uani 1 1 d . . . . .
C44 C 0.4066(4) 0.5983(8) 0.7990(3) 0.071(4) Uani 1 1 d . . . . .
H44A H 0.4144 0.5509 0.8024 0.085 Uiso 1 1 calc R U . . .
C45 C 0.3961(4) 0.6366(9) 0.8283(3) 0.073(4) Uani 1 1 d . . . . .
H45A H 0.3958 0.6153 0.8510 0.088 Uiso 1 1 calc R U . . .
C46 C 0.3868(4) 0.7031(8) 0.8224(3) 0.061(3) Uani 1 1 d . . . . .
C47 C 0.3855(3) 0.7357(8) 0.7874(3) 0.059(3) Uani 1 1 d . . . . .
H47A H 0.3776 0.7830 0.7834 0.071 Uiso 1 1 calc R U . . .
C48 C 0.3734(4) 0.7496(8) 0.8501(3) 0.063(4) Uani 1 1 d . . . . .
C49 C 0.3487(4) 0.7200(9) 0.8719(3) 0.072(4) Uani 1 1 d . . . . .
H49A H 0.3428 0.6715 0.8704 0.086 Uiso 1 1 calc R U . . .
C50 C 0.3324(4) 0.7631(8) 0.8961(3) 0.068(4) Uani 1 1 d . . . . .
H50A H 0.3146 0.7452 0.9104 0.082 Uiso 1 1 calc R U . . .
C51 C 0.3437(5) 0.8326(10) 0.8978(3) 0.085(5) Uani 1 1 d . . . . .
C52 C 0.3695(3) 0.8604(8) 0.8774(3) 0.067(4) Uani 1 1 d . . . . .
H52A H 0.3773 0.9080 0.8800 0.081 Uiso 1 1 calc R U . . .
C53 C 0.3831(4) 0.8207(9) 0.8545(3) 0.075(4) Uani 1 1 d . . . . .
H53A H 0.4003 0.8406 0.8401 0.090 Uiso 1 1 calc R U . . .
C54 C 0.2916(4) 0.8727(11) 0.9338(3) 0.078(4) Uani 1 1 d . . . . .
C55 C 0.2493(4) 0.9380(9) 0.9670(3) 0.067(4) Uani 1 1 d . . . . .
C56 C 0.2436(4) 1.0007(9) 0.9802(3) 0.080(5) Uani 1 1 d . . . . .
H56A H 0.2618 1.0373 0.9777 0.096 Uiso 1 1 calc R U . . .
C57 C 0.2102(5) 1.0145(10) 0.9985(3) 0.087(5) Uani 1 1 d . . . . .
C58 C 0.1821(4) 0.9620(9) 1.0021(4) 0.080(5) Uani 1 1 d . . . . .
H58A H 0.1602 0.9703 1.0140 0.096 Uiso 1 1 calc R U . . .
C59 C 0.1882(4) 0.8967(10) 0.9872(4) 0.089(5) Uani 1 1 d . . . . .
C60 C 0.2219(4) 0.8835(12) 0.9697(3) 0.095(6) Uani 1 1 d . . . . .
H60A H 0.2255 0.8387 0.9601 0.114 Uiso 1 1 calc R U . . .
C61 C 0.2032(6) 1.0881(10) 1.0084(5) 0.094(5) Uani 1 1 d . . . . .
C62 C 0.1602(5) 0.8390(14) 0.9887(6) 0.129(8) Uani 1 1 d . . . . .
C63 C 0.4040(4) 0.7661(8) 0.6335(4) 0.079(4) Uani 1 1 d . . . . .
C64 C 0.3957(5) 0.7600(8) 0.5958(4) 0.083(5) Uani 1 1 d . . . . .
H64A H 0.4167 0.7662 0.5826 0.100 Uiso 1 1 calc R U . . .
C65 C 0.3573(6) 0.7452(8) 0.5781(3) 0.084(5) Uani 1 1 d . . . . .
C66 C 0.3269(5) 0.7343(9) 0.5980(3) 0.086(4) Uani 1 1 d . . . . .
H66A H 0.3001 0.7230 0.5867 0.103 Uiso 1 1 calc R U . . .
C67 C 0.3378(5) 0.7408(9) 0.6343(3) 0.080(4) Uani 1 1 d . . . . .
C68 C 0.3053(4) 0.7277(12) 0.6564(3) 0.108(7) Uani 1 1 d . . . . .
H68A H 0.2889 0.7702 0.6573 0.130 Uiso 1 1 calc R U . . .
H68B H 0.2872 0.6896 0.6457 0.130 Uiso 1 1 calc R U . . .
C69 C 0.2984(4) 0.6983(8) 0.7169(3) 0.071(4) Uani 1 1 d . . . . .
H69A H 0.2700 0.7040 0.7043 0.085 Uiso 1 1 calc R U . . .
H69B H 0.3041 0.7329 0.7366 0.085 Uiso 1 1 calc R U . . .
C70 C 0.3050(3) 0.6260(9) 0.7319(3) 0.073(4) Uani 1 1 d . . . . .
C71 C 0.3126(3) 0.5701(7) 0.7105(4) 0.065(3) Uani 1 1 d . . . . .
H71A H 0.3136 0.5754 0.6857 0.078 Uiso 1 1 calc R U . . .
C72 C 0.3187(4) 0.5061(10) 0.7281(4) 0.087(5) Uani 1 1 d . . . . .
H72A H 0.3234 0.4661 0.7147 0.104 Uiso 1 1 calc R U . . .
C73 C 0.3183(6) 0.4990(11) 0.7637(6) 0.106(6) Uani 1 1 d . . . . .
C74 C 0.3089(5) 0.5554(13) 0.7829(5) 0.109(6) Uani 1 1 d . . . . .
H74A H 0.3068 0.5491 0.8074 0.131 Uiso 1 1 calc R U . . .
C75 C 0.3027(4) 0.6188(9) 0.7683(4) 0.071(4) Uani 1 1 d . . . . .
H75A H 0.2970 0.6576 0.7821 0.085 Uiso 1 1 calc R U . . .
C76 C 0.3305(6) 0.4239(12) 0.7820(6) 0.138(8) Uani 1 1 d . U . . .
H76A H 0.3218 0.4203 0.8055 0.166 Uiso 1 1 calc R U . . .
H76B H 0.3175 0.3860 0.7661 0.166 Uiso 1 1 calc R U . . .
C77 C 0.3864(6) 0.3749(16) 0.8164(8) 0.207(15) Uani 1 1 d . . . . .
H77A H 0.3765 0.3268 0.8108 0.248 Uiso 1 1 calc R U . . .
H77B H 0.3765 0.3918 0.8379 0.248 Uiso 1 1 calc R U . . .
C78 C 0.4319(6) 0.3784(16) 0.8221(9) 0.202(16) Uani 1 1 d . . . . .
H78A H 0.4437 0.3414 0.8392 0.243 Uiso 1 1 calc R U . . .
H78B H 0.4405 0.3697 0.7989 0.243 Uiso 1 1 calc R U . . .
C79 C 0.4875(7) 0.4475(15) 0.8503(7) 0.161(11) Uani 1 1 d . U . . .
H79A H 0.5031 0.4322 0.8320 0.194 Uiso 1 1 calc R U . . .
H79B H 0.4939 0.4148 0.8709 0.194 Uiso 1 1 calc R U . . .
C80 C 0.5013(6) 0.5149(14) 0.8626(5) 0.132(9) Uani 1 1 d . U . . .
H80A H 0.4858 0.5315 0.8806 0.158 Uiso 1 1 calc R U . . .
H80B H 0.5301 0.5124 0.8744 0.158 Uiso 1 1 calc R U . . .
C81 C 0.5087(6) 0.6356(15) 0.8423(5) 0.129(8) Uani 1 1 d . . . . .
H81A H 0.4927 0.6544 0.8595 0.155 Uiso 1 1 calc R U . . .
H81B H 0.5375 0.6369 0.8542 0.155 Uiso 1 1 calc R U . . .
C82 C 0.5025(4) 0.6795(12) 0.8100(4) 0.097(6) Uani 1 1 d . . . . .
C83 C 0.4908(4) 0.7449(11) 0.8101(5) 0.091(5) Uani 1 1 d . . . . .
H83A H 0.4858 0.7648 0.8318 0.109 Uiso 1 1 calc R U . . .
C84 C 0.4859(4) 0.7839(10) 0.7800(4) 0.087(5) Uani 1 1 d . . . . .
H84A H 0.4780 0.8313 0.7809 0.104 Uiso 1 1 calc R U . . .
C85 C 0.4923(4) 0.7553(9) 0.7468(5) 0.086(5) Uani 1 1 d . . . . .
C86 C 0.5035(4) 0.6837(10) 0.7482(4) 0.079(4) Uani 1 1 d . . . . .
H86A H 0.5073 0.6622 0.7265 0.095 Uiso 1 1 calc R U . . .
C87 C 0.5090(4) 0.6462(10) 0.7770(4) 0.082(5) Uani 1 1 d . . . . .
H87A H 0.5169 0.5987 0.7768 0.098 Uiso 1 1 calc R U . . .
C88 C 0.4832(5) 0.7939(11) 0.7119(5) 0.102(6) Uani 1 1 d . . . . .
H88A H 0.4780 0.8435 0.7165 0.122 Uiso 1 1 calc R U . . .
H88B H 0.5066 0.7914 0.6998 0.122 Uiso 1 1 calc R U . . .
C89 C 0.4460(4) 0.7899(11) 0.6545(3) 0.100(6) Uani 1 1 d . . . . .
H89A H 0.4678 0.7706 0.6432 0.120 Uiso 1 1 calc R U . . .
H89B H 0.4480 0.8414 0.6546 0.120 Uiso 1 1 calc R U . . .
C90 C 0.3525(6) 0.7305(11) 0.5386(4) 0.117(6) Uani 1 1 d . . . . .
C91 C 0.3484(7) 0.7113(11) 0.5081(4) 0.131(8) Uani 1 1 d . . . . .
C92 C 0.3401(4) 0.6931(6) 0.4729(2) 0.110(6) Uani 1 1 d G U . . .
C93 C 0.3027(3) 0.6984(6) 0.4500(3) 0.125(7) Uani 1 1 d G U . . .
H93A H 0.2813 0.7228 0.4576 0.150 Uiso 1 1 calc R U . . .
C94 C 0.2966(3) 0.6678(7) 0.4160(3) 0.111(6) Uani 1 1 d G . . . .
H94A H 0.2710 0.6714 0.4004 0.134 Uiso 1 1 calc R U . . .
C95 C 0.3278(4) 0.6320(6) 0.4049(2) 0.095(5) Uani 1 1 d G . . . .
C96 C 0.3652(3) 0.6268(6) 0.4278(3) 0.093(5) Uani 1 1 d G U . . .
H96A H 0.3866 0.6023 0.4203 0.111 Uiso 1 1 calc R U . . .
C97 C 0.3714(3) 0.6573(7) 0.4618(3) 0.116(6) Uani 1 1 d G U . . .
H97A H 0.3969 0.6537 0.4775 0.139 Uiso 1 1 calc R U . . .
C98 C 0.3210(6) 0.5986(9) 0.3708(4) 0.099(5) Uani 1 1 d . . . . .
C99 C 0.3171(5) 0.5717(9) 0.3413(4) 0.088(5) Uani 1 1 d . . . . .
C100 C 0.3454(4) 0.4877(7) 0.3039(3) 0.062(3) Uani 1 1 d . . . . .
H10A H 0.3655 0.4779 0.3246 0.074 Uiso 1 1 calc R U . . .
C101 C 0.3167(5) 0.5384(8) 0.3064(4) 0.079(4) Uani 1 1 d . . . . .
C102 C 0.2867(4) 0.5547(8) 0.2754(3) 0.068(4) Uani 1 1 d . . . . .
H10B H 0.2671 0.5903 0.2753 0.082 Uiso 1 1 calc R U . . .
C103 C 0.2884(4) 0.5152(7) 0.2464(4) 0.065(3) Uani 1 1 d . . . . .
H10C H 0.2680 0.5214 0.2255 0.078 Uiso 1 1 calc R U . . .
C104 C 0.3175(4) 0.4667(7) 0.2450(3) 0.059(3) Uani 1 1 d . . . . .
C105 C 0.3182(3) 0.4222(8) 0.2142(3) 0.062(3) Uani 1 1 d . . . . .
C106 C 0.2901(4) 0.4250(7) 0.1817(3) 0.064(3) Uani 1 1 d . . . . .
H10D H 0.2691 0.4585 0.1786 0.077 Uiso 1 1 calc R U . . .
C107 C 0.2930(3) 0.3802(8) 0.1549(3) 0.066(3) Uani 1 1 d . . . . .
H10E H 0.2743 0.3832 0.1327 0.079 Uiso 1 1 calc R U . . .
C108 C 0.3236(4) 0.3286(7) 0.1595(3) 0.061(3) Uani 1 1 d . . . . .
C109 C 0.3502(3) 0.3296(8) 0.1915(3) 0.065(4) Uani 1 1 d . . . . .
H10F H 0.3712 0.2961 0.1951 0.078 Uiso 1 1 calc R U . . .
C110 C 0.3267(4) 0.2741(7) 0.1328(3) 0.061(3) Uani 1 1 d . . . . .
C111 C 0.2952(4) 0.2330(7) 0.1193(3) 0.064(3) Uani 1 1 d . . . . .
H11A H 0.2700 0.2417 0.1261 0.077 Uiso 1 1 calc R U . . .
C112 C 0.2980(4) 0.1778(8) 0.0955(3) 0.073(4) Uani 1 1 d . . . . .
H11B H 0.2753 0.1489 0.0869 0.088 Uiso 1 1 calc R U . . .
C113 C 0.3348(4) 0.1660(8) 0.0846(3) 0.066(4) Uani 1 1 d . . . . .
C114 C 0.3670(5) 0.2058(9) 0.0975(4) 0.086(4) Uani 1 1 d . . . . .
H11D H 0.3925 0.1959 0.0917 0.103 Uiso 1 1 calc R U . . .
C115 C 0.3618(4) 0.2646(8) 0.1208(3) 0.072(4) Uani 1 1 d . . . . .
H11E H 0.3833 0.2968 0.1276 0.086 Uiso 1 1 calc R U . . .
C116 C 0.3238(4) 0.0475(9) 0.0630(3) 0.074(4) Uani 1 1 d . . . . .
C117 C 0.3330(5) -0.0702(8) 0.0374(3) 0.075(4) Uani 1 1 d . . . . .
C118 C 0.3022(4) -0.1043(8) 0.0499(3) 0.070(4) Uani 1 1 d . . . . .
H11F H 0.2838 -0.0780 0.0606 0.085 Uiso 1 1 calc R U . . .
C119 C 0.2980(6) -0.1736(10) 0.0473(4) 0.098(5) Uani 1 1 d . U . . .
C120 C 0.3220(5) -0.2131(8) 0.0303(4) 0.081(4) Uani 1 1 d . . . . .
H12A H 0.3177 -0.2617 0.0264 0.097 Uiso 1 1 calc R U . . .
C121 C 0.3542(5) -0.1763(11) 0.0186(4) 0.096(6) Uani 1 1 d . . . . .
C122 C 0.3594(5) -0.1074(8) 0.0217(4) 0.080(4) Uani 1 1 d . . . . .
H12B H 0.3809 -0.0850 0.0132 0.096 Uiso 1 1 calc R U . . .
C123 C 0.2666(7) -0.2058(14) 0.0596(5) 0.123(7) Uani 1 1 d . U . . .
C124 C 0.3828(10) -0.2210(18) 0.0047(9) 0.186(7) Uani 1 1 d . U . . .
C125 C 0.6687(4) 0.9358(9) 0.6359(4) 0.077(4) Uani 1 1 d . . . . .
C126 C 0.6556(5) 0.9414(9) 0.6010(3) 0.087(5) Uani 1 1 d . . . . .
H12C H 0.6587 0.9838 0.5888 0.105 Uiso 1 1 calc R U . . .
C127 C 0.6380(4) 0.8867(10) 0.5829(3) 0.079(4) Uani 1 1 d . . . . .
C128 C 0.6350(4) 0.8247(10) 0.6000(3) 0.087(5) Uani 1 1 d . . . . .
H12D H 0.6218 0.7855 0.5876 0.105 Uiso 1 1 calc R U . . .
C129 C 0.6532(4) 0.8222(9) 0.6381(3) 0.071(4) Uani 1 1 d . . . . .
C130 C 0.6533(4) 0.7565(8) 0.6577(3) 0.073(4) Uani 1 1 d . . . . .
H13A H 0.6285 0.7296 0.6482 0.088 Uiso 1 1 calc R U . . .
H13B H 0.6769 0.7280 0.6549 0.088 Uiso 1 1 calc R U . . .
C131 C 0.6581(4) 0.7093(7) 0.7181(3) 0.072(4) Uani 1 1 d . . . . .
H13C H 0.6384 0.6743 0.7064 0.086 Uiso 1 1 calc R U . . .
H13D H 0.6855 0.6890 0.7207 0.086 Uiso 1 1 calc R U . . .
C132 C 0.6502(4) 0.7260(7) 0.7531(3) 0.063(3) Uani 1 1 d . . . . .
C133 C 0.6805(4) 0.7309(9) 0.7835(4) 0.081(4) Uani 1 1 d . . . . .
H13E H 0.7079 0.7231 0.7817 0.098 Uiso 1 1 calc R U . . .
C134 C 0.6706(4) 0.7476(8) 0.8170(3) 0.076(4) Uani 1 1 d . . . . .
H13F H 0.6913 0.7494 0.8380 0.091 Uiso 1 1 calc R U . . .
C135 C 0.6318(4) 0.7612(9) 0.8199(3) 0.078(4) Uani 1 1 d . . . . .
C136 C 0.6007(4) 0.7602(9) 0.7903(3) 0.076(4) Uani 1 1 d . . . . .
H13G H 0.5739 0.7730 0.7921 0.091 Uiso 1 1 calc R U . . .
C137 C 0.6109(4) 0.7387(8) 0.7567(3) 0.069(4) Uani 1 1 d . . . . .
H13I H 0.5898 0.7331 0.7362 0.083 Uiso 1 1 calc R U . . .
C138 C 0.6218(5) 0.7834(11) 0.8562(4) 0.101(6) Uani 1 1 d . . . . .
H13J H 0.6131 0.7424 0.8686 0.122 Uiso 1 1 calc R U . . .
H13K H 0.6461 0.8033 0.8718 0.122 Uiso 1 1 calc R U . . .
C139 C 0.5804(5) 0.8563(14) 0.8845(4) 0.128(9) Uani 1 1 d . . . . .
H13L H 0.5697 0.8166 0.8965 0.153 Uiso 1 1 calc R U . . .
H13M H 0.6046 0.8744 0.9009 0.153 Uiso 1 1 calc R U . . .
C140 C 0.5506(7) 0.9096(13) 0.8769(5) 0.125(7) Uani 1 1 d . . . . .
H14A H 0.5401 0.9203 0.8991 0.150 Uiso 1 1 calc R U . . .
H14B H 0.5277 0.8930 0.8584 0.150 Uiso 1 1 calc R U . . .
C141 C 0.5390(7) 1.0161(14) 0.8544(7) 0.151(10) Uani 1 1 d . . . . .
H14C H 0.5248 1.0247 0.8747 0.181 Uiso 1 1 calc R U . . .
H14D H 0.5191 0.9965 0.8341 0.181 Uiso 1 1 calc R U . . .
C142 C 0.5549(6) 1.0851(11) 0.8427(6) 0.141(9) Uani 1 1 d . . . . .
H14E H 0.5319 1.1164 0.8336 0.169 Uiso 1 1 calc R U . . .
H14F H 0.5719 1.1078 0.8638 0.169 Uiso 1 1 calc R U . . .
C143 C 0.6002(6) 1.1360(10) 0.8087(5) 0.120(7) Uani 1 1 d . U . . .
H14G H 0.6163 1.1537 0.8316 0.144 Uiso 1 1 calc R U . . .
H14H H 0.5813 1.1733 0.7981 0.144 Uiso 1 1 calc R U . . .
C144 C 0.6270(4) 1.1188(5) 0.7838(3) 0.083(4) Uani 1 1 d G U . . .
C145 C 0.6673(4) 1.1075(5) 0.79918(18) 0.095(5) Uani 1 1 d G . . . .
H145 H 0.6767 1.1164 0.8241 0.114 Uiso 1 1 calc R U . . .
C146 C 0.6938(3) 1.0831(5) 0.7781(2) 0.092(5) Uani 1 1 d G . . . .
H146 H 0.7213 1.0753 0.7886 0.110 Uiso 1 1 calc R U . . .
C147 C 0.6799(2) 1.0701(5) 0.7416(2) 0.061(3) Uani 1 1 d G . . . .
C148 C 0.6396(2) 1.0814(5) 0.72621(19) 0.074(4) Uani 1 1 d G . . . .
H148 H 0.6302 1.0725 0.7013 0.088 Uiso 1 1 calc R U . . .
C149 C 0.6131(2) 1.1058(5) 0.7473(3) 0.086(5) Uani 1 1 d G . . . .
H149 H 0.5856 1.1136 0.7368 0.103 Uiso 1 1 calc R U . . .
C150 C 0.7083(4) 1.0413(7) 0.7198(3) 0.067(4) Uani 1 1 d . . . . .
H15A H 0.7169 1.0789 0.7051 0.081 Uiso 1 1 calc R U . . .
H15B H 0.7326 1.0230 0.7361 0.081 Uiso 1 1 calc R U . . .
C151 C 0.6849(6) 1.0025(9) 0.6587(4) 0.100(5) Uani 1 1 d . . . . .
H15C H 0.7112 1.0169 0.6533 0.121 Uiso 1 1 calc R U . . .
H15D H 0.6656 1.0416 0.6525 0.121 Uiso 1 1 calc R U . . .
C152 C 0.6174(5) 0.8896(11) 0.5445(4) 0.103(6) Uani 1 1 d D . . . .
C153 C 0.6000(4) 0.8930(11) 0.5148(3) 0.101(6) Uani 1 1 d D . . . .
C154 C 0.5776(3) 0.8996(10) 0.4774(2) 0.183(8) Uani 1 1 d DG U . . .
C155 C 0.5389(3) 0.8718(10) 0.4690(3) 0.194(9) Uani 1 1 d DG U . . .
H15E H 0.5286 0.8456 0.4865 0.233 Uiso 1 1 calc R U . . .
C156 C 0.5153(3) 0.8826(9) 0.4350(3) 0.192(9) Uani 1 1 d DG U . . .
H15F H 0.4889 0.8637 0.4293 0.231 Uiso 1 1 calc R U . . .
C157 C 0.5305(3) 0.9211(8) 0.4094(2) 0.095(5) Uani 1 1 d DG . . . .
C158 C 0.5692(3) 0.9488(7) 0.4178(2) 0.116(7) Uani 1 1 d DG . . . .
H15G H 0.5795 0.9751 0.4004 0.139 Uiso 1 1 calc R U . . .
C159 C 0.5927(3) 0.9380(9) 0.4519(3) 0.148(10) Uani 1 1 d DG . . . .
H15H H 0.6192 0.9570 0.4576 0.178 Uiso 1 1 calc R U . . .
C160 C 0.5065(4) 0.9287(8) 0.3754(3) 0.067(4) Uani 1 1 d . . . . .
C161 C 0.4849(4) 0.9319(8) 0.3464(4) 0.074(4) Uani 1 1 d . . . . .
C162 C 0.4151(4) 0.9062(7) 0.3152(3) 0.069(4) Uani 1 1 d . . . . .
H16A H 0.4100 0.8915 0.3379 0.083 Uiso 1 1 calc R U . . .
C163 C 0.4532(4) 0.9301(8) 0.3120(3) 0.069(4) Uani 1 1 d . . . . .
C164 C 0.4611(4) 0.9468(7) 0.2786(3) 0.066(3) Uani 1 1 d . . . . .
H16B H 0.4874 0.9605 0.2760 0.079 Uiso 1 1 calc R U . . .
C165 C 0.4303(4) 0.9431(6) 0.2495(3) 0.061(3) Uani 1 1 d . . . . .
H16C H 0.4350 0.9539 0.2261 0.073 Uiso 1 1 calc R U . . .
C166 C 0.3922(3) 0.9236(6) 0.2541(3) 0.053(3) Uani 1 1 d . . . . .
C167 C 0.3565(3) 0.9207(8) 0.2251(3) 0.063(3) Uani 1 1 d . . . . .
C168 C 0.3579(3) 0.9396(7) 0.1896(3) 0.061(3) Uani 1 1 d . . . . .
H16D H 0.3829 0.9515 0.1832 0.073 Uiso 1 1 calc R U . . .
C169 C 0.3220(4) 0.9407(7) 0.1636(3) 0.061(3) Uani 1 1 d . . . . .
H16E H 0.3220 0.9561 0.1397 0.074 Uiso 1 1 calc R U . . .
C170 C 0.2852(3) 0.9179(6) 0.1739(3) 0.054(3) Uani 1 1 d . . . . .
C171 C 0.2875(3) 0.8964(7) 0.2092(3) 0.059(3) Uani 1 1 d . . . . .
H17A H 0.2637 0.8791 0.2161 0.070 Uiso 1 1 calc R U . . .
C172 C 0.2467(4) 0.9213(8) 0.1484(3) 0.068(4) Uani 1 1 d . . . . .
C173 C 0.2344(4) 0.9837(8) 0.1284(3) 0.071(4) Uani 1 1 d . . . . .
H17B H 0.2521 1.0225 0.1302 0.085 Uiso 1 1 calc R U . . .
C174 C 0.1967(4) 0.9871(9) 0.1066(3) 0.071(4) Uani 1 1 d . . . . .
H17C H 0.1886 1.0280 0.0929 0.085 Uiso 1 1 calc R U . . .
C175 C 0.1697(4) 0.9290(11) 0.1044(3) 0.084(5) Uani 1 1 d . . . . .
C176 C 0.1808(4) 0.8715(11) 0.1233(4) 0.086(5) Uani 1 1 d . . . . .
H17D H 0.1622 0.8341 0.1223 0.103 Uiso 1 1 calc R U . . .
C177 C 0.2206(4) 0.8644(8) 0.1454(3) 0.074(4) Uani 1 1 d . . . . .
H17E H 0.2288 0.8220 0.1577 0.088 Uiso 1 1 calc R U . . .
C178 C 0.1096(5) 0.9968(12) 0.0827(4) 0.092(5) Uani 1 1 d . U . . .
C179 C 0.0391(2) 1.0355(7) 0.0572(2) 0.098(6) Uani 1 1 d G . . . .
C180 C 0.0458(2) 1.1067(7) 0.0621(2) 0.074(4) Uani 1 1 d G . . . .
H18A H 0.0725 1.1240 0.0688 0.089 Uiso 1 1 calc R U . . .
C181 C 0.0133(3) 1.1524(6) 0.0572(3) 0.124(3) Uani 1 1 d G U . . .
C182 C -0.0259(3) 1.1271(7) 0.0475(3) 0.119(3) Uani 1 1 d G U . . .
H18B H -0.0481 1.1583 0.0441 0.142 Uiso 1 1 calc R U . . .
C183 C -0.0325(2) 1.0559(7) 0.0426(3) 0.114(3) Uani 1 1 d G U . . .
C184 C 0.0000(3) 1.0102(6) 0.0475(3) 0.116(3) Uani 1 1 d G U . . .
H18C H -0.0046 0.9616 0.0442 0.140 Uiso 1 1 calc R U . . .
C185 C 0.0217(7) 1.2235(15) 0.0645(7) 0.141(4) Uani 1 1 d . U . . .
C186 C -0.0757(5) 1.0243(14) 0.0365(6) 0.124(4) Uani 1 1 d . U . . .
Cl1 Cl 0.19646(17) 0.6756(3) 0.60868(12) 0.1201(16) Uani 1 1 d D U . . .
O22 O 0.2079(4) 0.6721(7) 0.6480(3) 0.123(4) Uani 1 1 d D U . . .
O23 O 0.2291(4) 0.7082(8) 0.5921(3) 0.149(4) Uani 1 1 d D U . . .
O24 O 0.1838(5) 0.6108(7) 0.5925(4) 0.161(5) Uani 1 1 d D U . . .
O25 O 0.1594(4) 0.7189(9) 0.5980(4) 0.157(4) Uani 1 1 d D U . . .
Cl2 Cl 0.45235(15) 0.6475(4) 0.34628(13) 0.1271(19) Uani 1 1 d D U . . .
O26 O 0.4323(4) 0.6288(11) 0.3749(4) 0.186(5) Uani 1 1 d D U . . .
O27 O 0.4297(4) 0.6113(9) 0.3120(4) 0.179(5) Uani 1 1 d D U . . .
O28 O 0.4929(3) 0.6353(10) 0.3505(4) 0.171(5) Uani 1 1 d D U . . .
O29 O 0.4473(4) 0.7214(8) 0.3404(4) 0.177(5) Uani 1 1 d D U . . .
Cl3 Cl 0.1369(3) 0.5672(5) 0.04844(18) 0.195(3) Uani 1 1 d D U . . .
O30 O 0.1228(5) 0.6330(9) 0.0644(5) 0.214(5) Uani 1 1 d D U . . .
O31 O 0.1170(6) 0.5072(10) 0.0687(5) 0.235(6) Uani 1 1 d D U . . .
O32 O 0.1770(5) 0.5614(12) 0.0466(5) 0.211(6) Uani 1 1 d D U . . .
O33 O 0.1162(5) 0.5409(11) 0.0151(4) 0.251(6) Uani 1 1 d D U . . .
Cl4 Cl 0.0549(3) 0.5865(7) -0.0350(3) 0.254(4) Uani 1 1 d D U . A -1
O34 O 0.0865(6) 0.6461(11) -0.0399(6) 0.300(7) Uani 1 1 d D U . A -1
O35 O 0.0675(7) 0.5252(12) -0.0567(6) 0.312(7) Uani 1 1 d D U . A -1
O36 O 0.0325(6) 0.5918(14) -0.0084(5) 0.288(7) Uani 1 1 d D U . A -1
O37 O 0.0243(7) 0.6138(15) -0.0676(6) 0.308(8) Uani 1 1 d D U . A -1
Cl5 Cl 0.4329(3) 0.9751(6) 0.7782(4) 0.272(5) Uani 1 1 d D U . . .
O38 O 0.4178(6) 0.9044(9) 0.7843(6) 0.298(7) Uani 1 1 d D U . . .
O39 O 0.4354(7) 1.0174(14) 0.8138(6) 0.318(8) Uani 1 1 d D U . . .
O40 O 0.4664(5) 0.9842(13) 0.7632(7) 0.300(7) Uani 1 1 d D U . . .
O41 O 0.4001(6) 1.0158(12) 0.7570(7) 0.313(8) Uani 1 1 d D U . . .
Cl6 Cl 0.0442(5) 0.8070(8) 0.0561(5) 0.408(9) Uani 1 1 d D U . . .
O42 O 0.0367(10) 0.7332(11) 0.0425(10) 0.421(10) Uani 1 1 d D U . . .
O43 O 0.0074(8) 0.8336(18) 0.0718(10) 0.420(11) Uani 1 1 d D U . . .
O44 O 0.0514(11) 0.8529(16) 0.0279(8) 0.419(11) Uani 1 1 d D U . . .
O45 O 0.0818(8) 0.8174(17) 0.0822(9) 0.418(10) Uani 1 1 d 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'
F F 0.0727 0.0534 '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
O13 Zn1 N1 94.3(4) . .
O13 Zn1 N8 93.1(4) . .
N1 Zn1 N8 167.0(4) . .
O13 Zn1 N7 169.3(4) . .
N1 Zn1 N7 96.2(4) . .
N8 Zn1 N7 77.0(4) . .
O13 Zn1 O5 92.9(4) . .
N1 Zn1 O5 75.6(4) . .
N8 Zn1 O5 114.6(4) . .
N7 Zn1 O5 87.7(4) . .
O13 Zn1 O1 90.8(4) . .
N1 Zn1 O1 73.9(4) . .
N8 Zn1 O1 95.3(4) . .
N7 Zn1 O1 94.0(3) . .
O5 Zn1 O1 149.5(3) . .
O14 Zn2 N3 94.4(4) . .
O14 Zn2 N6 93.0(4) . .
N3 Zn2 N6 164.3(4) . .
O14 Zn2 N2 168.8(4) . .
N3 Zn2 N2 76.2(4) . .
N6 Zn2 N2 97.6(4) . .
O14 Zn2 O11 93.4(4) . .
N3 Zn2 O11 118.7(3) . .
N6 Zn2 O11 74.6(4) . .
N2 Zn2 O11 86.1(4) . .
O14 Zn2 O7 91.5(4) . .
N3 Zn2 O7 93.6(3) . .
N6 Zn2 O7 72.3(4) . .
N2 Zn2 O7 95.0(4) . .
O11 Zn2 O7 146.8(3) . .
N13 Zn3 O21 93.3(3) . .
N13 Zn3 N11 166.7(5) . 2_656
O21 Zn3 N11 94.9(4) . 2_656
N13 Zn3 N12 76.3(4) . .
O21 Zn3 N12 169.4(3) . .
N11 Zn3 N12 95.7(4) 2_656 .
N13 Zn3 O15 114.2(3) . 2_656
O21 Zn3 O15 93.9(3) . 2_656
N11 Zn3 O15 75.7(4) 2_656 2_656
N12 Zn3 O15 88.6(4) . 2_656
N13 Zn3 O19 96.1(3) . 2_656
O21 Zn3 O19 90.8(4) . 2_656
N11 Zn3 O19 73.3(4) 2_656 2_656
N12 Zn3 O19 92.4(4) . 2_656
O15 Zn3 O19 148.9(3) 2_656 2_656
C6 O1 C7 115.4(10) . .
C6 O1 Zn1 115.3(8) . .
C7 O1 Zn1 128.1(7) . .
C15 O2 C14 113.5(10) . .
C16 O3 C17 118.1(12) . .
C19 O4 C18 114.7(10) . .
C27 O5 C26 111.7(10) . .
C27 O5 Zn1 116.9(8) . .
C26 O5 Zn1 124.9(9) . .
C68 O7 C69 113.5(9) . .
C68 O7 Zn2 118.4(8) . .
C69 O7 Zn2 124.6(6) . .
C77 O8 C76 105.7(15) . .
C78 O9 C79 118(2) . .
C80 O10 C81 117.2(18) . .
C89 O11 C88 109.2(12) . .
C89 O11 Zn2 118.1(8) . .
C88 O11 Zn2 124.8(8) . .
C130 O15 C131 111.4(10) . .
C130 O15 Zn3 116.3(8) . 2_656
C131 O15 Zn3 127.7(7) . 2_656
C138 O16 C139 111.8(13) . .
C141 O17 C140 109.6(17) . .
C142 O18 C143 114.6(13) . .
C151 O19 C150 112.4(11) . .
C151 O19 Zn3 119.2(9) . 2_656
C150 O19 Zn3 127.7(7) . 2_656
C1 N1 C5 117.5(12) . .
C1 N1 Zn1 119.5(10) . .
C5 N1 Zn1 120.8(9) . .
C42 N2 C38 121.1(13) . .
C42 N2 Zn2 113.8(8) . .
C38 N2 Zn2 125.1(10) . .
C43 N3 C47 120.4(11) . .
C43 N3 Zn2 117.2(8) . .
C47 N3 Zn2 122.1(9) . .
C54 N4 C51 122.9(13) . .
C55 N5 C54 124.4(13) . .
C67 N6 C63 117.4(10) . .
C67 N6 Zn2 122.9(8) . .
C63 N6 Zn2 118.7(9) . .
C100 N7 C104 119.1(11) . .
C100 N7 Zn1 125.5(9) . .
C104 N7 Zn1 115.4(8) . .
C109 N8 C105 118.9(10) . .
C109 N8 Zn1 124.6(8) . .
C105 N8 Zn1 116.2(8) . .
C116 N9 C113 123.8(12) . .
C117 N10 C116 129.7(13) . .
C125 N11 C129 118.7(11) . .
C125 N11 Zn3 124.2(10) . 2_656
C129 N11 Zn3 116.1(10) . 2_656
C166 N12 C162 121.4(11) . .
C166 N12 Zn3 116.0(8) . .
C162 N12 Zn3 122.4(9) . .
C167 N13 C171 119.7(9) . .
C167 N13 Zn3 116.6(7) . .
C171 N13 Zn3 123.5(7) . .
C175 N14 C178 122.7(15) . .
C179 N15 C178 126.7(16) . .
N1 C1 C2 124.0(15) . .
N1 C1 C27 115.2(12) . .
C2 C1 C27 120.8(15) . .
C3 C2 C1 120.8(15) . .
C2 C3 C4 115.5(13) . .
C2 C3 C28 129(2) . .
C4 C3 C28 115.3(19) . .
C3 C4 C5 122.3(16) . .
N1 C5 C4 119.6(15) . .
N1 C5 C6 115.2(12) . .
C4 C5 C6 125.2(15) . .
O1 C6 C5 109.8(12) . .
O1 C7 C8 110.2(10) . .
C9 C8 C13 118.9(11) . .
C9 C8 C7 119.8(11) . .
C13 C8 C7 121.3(10) . .
C8 C9 C10 121.2(12) . .
C11 C10 C9 120.8(13) . .
C10 C11 C12 118.3(14) . .
C10 C11 C14 122.1(14) . .
C12 C11 C14 119.4(14) . .
C13 C12 C11 120.0(14) . .
C8 C13 C12 120.7(12) . .
O2 C14 C11 105.8(10) . .
O2 C15 C16 112.1(12) . .
O3 C16 C15 115.3(17) . .
O3 C17 C18 114.9(14) . .
O4 C18 C17 107.2(11) . .
O4 C19 C20 105.9(11) . .
C21 C20 C25 119.9(14) . .
C21 C20 C19 123.0(15) . .
C25 C20 C19 117.0(16) . .
C20 C21 C22 120.0(14) . .
C21 C22 C23 118.7(13) . .
C24 C23 C22 121.7(14) . .
C24 C23 C26 121.8(15) . .
C22 C23 C26 116.5(14) . .
C23 C24 C25 120.0(16) . .
C24 C25 C20 119.0(15) . .
O5 C26 C23 110.7(11) . .
O5 C27 C1 107.0(12) . .
C29 C28 C3 169(3) . .
C28 C29 C30 175(2) . .
C31 C30 C35 120.0 . .
C31 C30 C29 118.5(13) . .
C35 C30 C29 120.9(13) . .
C32 C31 C30 120.0 . .
C31 C32 C33 120.0 . .
C36 C33 C34 122.3(12) . .
C36 C33 C32 117.5(12) . .
C34 C33 C32 120.0 . .
C33 C34 C35 120.0 . .
C34 C35 C30 120.0 . .
C37 C36 C33 172.2(19) . .
C36 C37 C39 177.6(18) . .
C39 C38 N2 120.5(13) . .
C38 C39 C40 120.9(12) . .
C38 C39 C37 114.8(13) . .
C40 C39 C37 124.4(13) . .
C41 C40 C39 114.8(14) . .
C42 C41 C40 125.3(12) . .
N2 C42 C41 117.2(11) . .
N2 C42 C43 115.5(12) . .
C41 C42 C43 127.2(11) . .
N3 C43 C44 121.6(12) . .
N3 C43 C42 117.0(11) . .
C44 C43 C42 121.4(13) . .
C43 C44 C45 120.9(14) . .
C46 C45 C44 116.8(13) . .
C45 C46 C47 122.2(12) . .
C45 C46 C48 123.1(12) . .
C47 C46 C48 114.5(13) . .
N3 C47 C46 118.1(13) . .
C49 C48 C53 118.5(12) . .
C49 C48 C46 117.3(13) . .
C53 C48 C46 124.1(12) . .
C48 C49 C50 119.2(14) . .
C51 C50 C49 117.1(13) . .
C52 C51 C50 123.0(13) . .
C52 C51 N4 115.4(15) . .
C50 C51 N4 121.5(13) . .
C53 C52 C51 119.1(15) . .
C52 C53 C48 122.9(13) . .
O6 C54 N5 125.4(12) . .
O6 C54 N4 123.8(14) . .
N5 C54 N4 110.8(15) . .
C56 C55 N5 115.2(15) . .
C56 C55 C60 119.9(13) . .
N5 C55 C60 124.8(14) . .
C55 C56 C57 121.4(16) . .
C58 C57 C56 120.9(16) . .
C58 C57 C61 120.8(14) . .
C56 C57 C61 117.7(17) . .
C59 C58 C57 116.6(14) . .
C58 C59 C60 121.9(17) . .
C58 C59 C62 120.9(16) . .
C60 C59 C62 117.2(18) . .
C55 C60 C59 119.2(17) . .
F2 C61 F3 103.9(12) . .
F2 C61 F1 106.3(15) . .
F3 C61 F1 108.3(16) . .
F2 C61 C57 111.1(16) . .
F3 C61 C57 110.5(15) . .
F1 C61 C57 116.0(14) . .
F5 C62 F6 113(2) . .
F5 C62 F4 102.6(14) . .
F6 C62 F4 106.9(15) . .
F5 C62 C59 110.9(17) . .
F6 C62 C59 117.0(15) . .
F4 C62 C59 105(2) . .
N6 C63 C64 120.4(13) . .
N6 C63 C89 117.9(11) . .
C64 C63 C89 121.8(13) . .
C65 C64 C63 119.8(13) . .
C64 C65 C66 119.5(12) . .
C64 C65 C90 115.8(15) . .
C66 C65 C90 124.0(16) . .
C67 C66 C65 116.5(14) . .
N6 C67 C66 126.1(13) . .
N6 C67 C68 116.5(10) . .
C66 C67 C68 117.2(14) . .
O7 C68 C67 106.8(11) . .
O7 C69 C70 108.3(11) . .
C71 C70 C75 123.0(15) . .
C71 C70 C69 121.5(11) . .
C75 C70 C69 115.5(15) . .
C72 C71 C70 115.2(14) . .
C73 C72 C71 122.4(17) . .
C72 C73 C74 119.6(17) . .
C72 C73 C76 118(2) . .
C74 C73 C76 122.8(19) . .
C75 C74 C73 122.2(17) . .
C74 C75 C70 117.5(17) . .
O8 C76 C73 106.2(16) . .
O8 C77 C78 102.4(19) . .
O9 C78 C77 112(3) . .
O9 C79 C80 116(2) . .
O10 C80 C79 111(2) . .
C82 C81 O10 111.8(15) . .
C83 C82 C87 121.2(19) . .
C83 C82 C81 122.7(18) . .
C87 C82 C81 116.1(19) . .
C82 C83 C84 121.1(18) . .
C83 C84 C85 120.9(19) . .
C86 C85 C84 115.1(17) . .
C86 C85 C88 121.4(14) . .
C84 C85 C88 123.1(17) . .
C87 C86 C85 124.4(15) . .
C86 C87 C82 117.2(18) . .
O11 C88 C85 109.5(13) . .
O11 C89 C63 106.0(12) . .
C91 C90 C65 173(2) . .
C90 C91 C92 174(2) . .
C91 C92 C93 125.8(13) . .
C91 C92 C97 113.5(13) . .
C93 C92 C97 120.0 . .
C92 C93 C94 120.0 . .
C93 C94 C95 120.0 . .
C96 C95 C94 120.0 . .
C96 C95 C98 120.0(11) . .
C94 C95 C98 119.9(11) . .
C95 C96 C97 120.0 . .
C96 C97 C92 120.0 . .
C99 C98 C95 176.6(18) . .
C98 C99 C101 174.2(18) . .
N7 C100 C101 122.9(12) . .
C100 C101 C102 119.3(12) . .
C100 C101 C99 119.0(15) . .
C102 C101 C99 121.7(14) . .
C103 C102 C101 114.2(13) . .
C102 C103 C104 124.3(13) . .
N7 C104 C103 120.1(11) . .
N7 C104 C105 115.6(11) . .
C103 C104 C105 124.0(11) . .
N8 C105 C106 119.6(12) . .
N8 C105 C104 115.8(10) . .
C106 C105 C104 124.7(12) . .
C107 C106 C105 120.1(12) . .
C106 C107 C108 120.7(11) . .
C109 C108 C107 116.1(12) . .
C109 C108 C110 119.9(12) . .
C107 C108 C110 124.0(11) . .
N8 C109 C108 124.6(12) . .
C111 C110 C115 118.2(12) . .
C111 C110 C108 121.4(11) . .
C115 C110 C108 120.3(12) . .
C110 C111 C112 122.7(12) . .
C113 C112 C111 118.8(13) . .
C114 C113 N9 117.9(13) . .
C114 C113 C112 120.3(13) . .
N9 C113 C112 121.8(13) . .
C113 C114 C115 118.5(13) . .
C110 C115 C114 121.0(13) . .
O12 C116 N9 125.8(14) . .
O12 C116 N10 121.8(15) . .
N9 C116 N10 112.4(12) . .
N10 C117 C122 117.4(15) . .
N10 C117 C118 122.7(15) . .
C122 C117 C118 119.9(15) . .
C119 C118 C117 121.2(16) . .
C118 C119 C120 121.8(19) . .
C118 C119 C123 120(2) . .
C120 C119 C123 118(2) . .
C119 C120 C121 115.2(15) . .
C122 C121 C120 123.7(16) . .
C122 C121 C124 122(2) . .
C120 C121 C124 114(2) . .
C121 C122 C117 118.0(17) . .
F8 C123 C119 117.8(17) . .
F8 C123 F7 99.9(17) . .
C119 C123 F7 120(2) . .
F8 C123 F9 101.5(18) . .
C119 C123 F9 117.0(19) . .
F7 C123 F9 97.0(14) . .
F11 C124 F12 110(2) . .
F11 C124 C121 117(2) . .
F12 C124 C121 118(3) . .
F11 C124 F10 102(3) . .
F12 C124 F10 97(2) . .
C121 C124 F10 109(3) . .
N11 C125 C126 125.4(15) . .
N11 C125 C151 114.7(12) . .
C126 C125 C151 119.7(16) . .
C125 C126 C127 118.8(16) . .
C126 C127 C128 120.9(12) . .
C126 C127 C152 123.5(16) . .
C128 C127 C152 115.4(15) . .
C127 C128 C129 116.2(15) . .
N11 C129 C128 119.5(15) . .
N11 C129 C130 121.1(12) . .
C128 C129 C130 119.4(14) . .
O15 C130 C129 107.1(11) . .
C132 C131 O15 110.2(11) . .
C137 C132 C133 118.6(12) . .
C137 C132 C131 118.9(11) . .
C133 C132 C131 122.5(12) . .
C132 C133 C134 119.5(13) . .
C135 C134 C133 120.9(12) . .
C134 C135 C136 122.0(12) . .
C134 C135 C138 120.2(12) . .
C136 C135 C138 117.6(13) . .
C135 C136 C137 116.4(12) . .
C132 C137 C136 122.3(11) . .
O16 C138 C135 109.2(12) . .
C140 C139 O16 109.4(16) . .
C139 C140 O17 110.9(18) . .
O17 C141 C142 112.3(18) . .
O18 C142 C141 111.7(15) . .
O18 C143 C144 110.9(12) . .
C145 C144 C149 120.0 . .
C145 C144 C143 116.4(12) . .
C149 C144 C143 123.1(12) . .
C146 C145 C144 120.0 . .
C145 C146 C147 120.0 . .
C146 C147 C148 120.0 . .
C146 C147 C150 119.2(7) . .
C148 C147 C150 120.8(7) . .
C147 C148 C149 120.0 . .
C148 C149 C144 120.0 . .
O19 C150 C147 110.9(9) . .
O19 C151 C125 108.0(12) . .
C153 C152 C127 177.4(19) . .
C152 C153 C154 178(2) . .
C155 C154 C159 120.0 . .
C155 C154 C153 118.2(9) . .
C159 C154 C153 121.5(10) . .
C156 C155 C154 120.0 . .
C155 C156 C157 120.0 . .
C160 C157 C156 118.2(9) . .
C160 C157 C158 121.8(9) . .
C156 C157 C158 120.0 . .
C159 C158 C157 120.0 . .
C158 C159 C154 120.0 . .
C161 C160 C157 176.5(17) . .
C160 C161 C163 171.8(16) . .
N12 C162 C163 119.3(12) . .
C164 C163 C162 120.1(12) . .
C164 C163 C161 123.4(12) . .
C162 C163 C161 116.3(12) . .
C165 C164 C163 118.4(12) . .
C164 C165 C166 119.6(11) . .
N12 C166 C165 120.9(11) . .
N12 C166 C167 114.7(10) . .
C165 C166 C167 124.4(10) . .
N13 C167 C168 121.5(10) . .
N13 C167 C166 116.2(10) . .
C168 C167 C166 122.2(11) . .
C167 C168 C169 119.4(11) . .
C168 C169 C170 118.6(11) . .
C171 C170 C169 117.5(10) . .
C171 C170 C172 121.6(11) . .
C169 C170 C172 120.8(10) . .
N13 C171 C170 123.1(11) . .
C177 C172 C173 119.8(12) . .
C177 C172 C170 119.1(14) . .
C173 C172 C170 121.0(12) . .
C174 C173 C172 119.7(14) . .
C173 C174 C175 120.1(14) . .
C176 C175 N14 119.9(17) . .
C176 C175 C174 120.3(14) . .
N14 C175 C174 119.6(16) . .
C175 C176 C177 121.5(17) . .
C172 C177 C176 118.5(16) . .
O20 C178 N14 127.2(14) . .
O20 C178 N15 121.1(19) . .
N14 C178 N15 111.6(17) . .
N15 C179 C180 122.3(10) . .
N15 C179 C184 117.7(10) . .
C180 C179 C184 120.0 . .
C179 C180 C181 120.0 . .
C182 C181 C180 120.0 . .
C182 C181 C185 122.4(12) . .
C180 C181 C185 117.5(12) . .
C183 C182 C181 120.0 . .
C184 C183 C182 120.0 . .
C184 C183 C186 117.8(13) . .
C182 C183 C186 121.8(13) . .
C183 C184 C179 120.0 . .
F16 C185 F18 106(2) . .
F16 C185 F17 99(2) . .
F18 C185 F17 85.7(17) . .
F16 C185 C181 124(2) . .
F18 C185 C181 116(2) . .
F17 C185 C181 118.6(19) . .
F15 C186 F13 123(2) . .
F15 C186 F14 103.7(17) . .
F13 C186 F14 100.5(15) . .
F15 C186 C183 112.4(18) . .
F13 C186 C183 111.1(17) . .
F14 C186 C183 102.5(16) . .
O24 Cl1 O22 113.5(9) . .
O24 Cl1 O25 101.8(9) . .
O22 Cl1 O25 110.1(8) . .
O24 Cl1 O23 111.6(9) . .
O22 Cl1 O23 111.8(7) . .
O25 Cl1 O23 107.4(9) . .
O28 Cl2 O26 118.6(10) . .
O28 Cl2 O29 105.8(11) . .
O26 Cl2 O29 107.7(11) . .
O28 Cl2 O27 110.2(10) . .
O26 Cl2 O27 107.0(10) . .
O29 Cl2 O27 106.9(9) . .
O32 Cl3 O33 104.4(10) . .
O32 Cl3 O30 118.3(13) . .
O33 Cl3 O30 121.0(12) . .
O32 Cl3 O31 118.3(14) . .
O33 Cl3 O31 89.5(12) . .
O30 Cl3 O31 102.5(10) . .
O36 Cl4 O37 100.3(14) . .
O36 Cl4 O35 133.9(17) . .
O37 Cl4 O35 92.7(13) . .
O36 Cl4 O34 120.3(16) . .
O37 Cl4 O34 91.4(14) . .
O35 Cl4 O34 103.2(12) . .
O40 Cl5 O41 107.7(17) . .
O40 Cl5 O38 121.0(14) . .
O41 Cl5 O38 109.2(13) . .
O40 Cl5 O39 112.3(14) . .
O41 Cl5 O39 96.0(13) . .
O38 Cl5 O39 107.7(15) . .
O44 Cl6 O45 100(2) . .
O44 Cl6 O42 111(2) . .
O45 Cl6 O42 115.2(19) . .
O44 Cl6 O43 110(2) . .
O45 Cl6 O43 111(2) . .
O42 Cl6 O43 110.0(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O13 2.066(9) .
Zn1 N1 2.074(10) .
Zn1 N8 2.086(9) .
Zn1 N7 2.133(11) .
Zn1 O5 2.177(9) .
Zn1 O1 2.248(9) .
Zn2 O14 2.007(10) .
Zn2 N3 2.085(10) .
Zn2 N6 2.089(9) .
Zn2 N2 2.184(11) .
Zn2 O11 2.252(8) .
Zn2 O7 2.258(8) .
Zn3 N13 2.074(8) .
Zn3 O21 2.089(8) .
Zn3 N11 2.101(9) 2_656
Zn3 N12 2.152(10) .
Zn3 O15 2.161(10) 2_656
Zn3 O19 2.216(10) 2_656
F1 C61 1.34(2) .
F2 C61 1.307(17) .
F3 C61 1.333(16) .
F4 C62 1.44(2) .
F5 C62 1.31(2) .
F6 C62 1.33(3) .
F7 C123 1.39(2) .
F8 C123 1.34(2) .
F9 C123 1.44(2) .
F10 C124 1.49(4) .
F11 C124 1.27(3) .
F12 C124 1.30(3) .
F13 C186 1.29(2) .
F14 C186 1.48(2) .
F15 C186 1.17(2) .
F16 C185 1.26(2) .
F17 C185 1.40(3) .
F18 C185 1.38(3) .
O1 C6 1.385(15) .
O1 C7 1.450(14) .
O2 C15 1.402(15) .
O2 C14 1.452(15) .
O3 C16 1.35(2) .
O3 C17 1.401(16) .
O4 C19 1.377(16) .
O4 C18 1.453(15) .
O5 C27 1.417(17) .
O5 C26 1.420(15) .
O6 C54 1.194(19) .
O7 C68 1.417(14) .
O7 C69 1.458(13) .
O8 C77 1.40(2) .
O8 C76 1.46(2) .
O9 C78 1.36(4) .
O9 C79 1.40(3) .
O10 C80 1.41(2) .
O10 C81 1.48(3) .
O11 C89 1.399(15) .
O11 C88 1.407(17) .
O12 C116 1.194(15) .
O15 C130 1.441(13) .
O15 C131 1.505(15) .
O15 Zn3 2.161(10) 2_656
O16 C138 1.382(19) .
O16 C139 1.482(17) .
O17 C141 1.28(2) .
O17 C140 1.43(2) .
O18 C142 1.391(16) .
O18 C143 1.44(2) .
O19 C151 1.430(16) .
O19 C150 1.469(14) .
O19 Zn3 2.216(10) 2_656
O20 C178 1.17(2) .
N1 C1 1.313(17) .
N1 C5 1.323(17) .
N2 C42 1.345(14) .
N2 C38 1.362(15) .
N3 C43 1.320(16) .
N3 C47 1.381(14) .
N4 C54 1.427(16) .
N4 C51 1.470(17) .
N5 C55 1.346(15) .
N5 C54 1.393(18) .
N6 C67 1.329(16) .
N6 C63 1.354(15) .
N7 C100 1.293(15) .
N7 C104 1.348(15) .
N8 C109 1.337(15) .
N8 C105 1.365(15) .
N9 C116 1.363(18) .
N9 C113 1.382(16) .
N10 C117 1.359(17) .
N10 C116 1.404(17) .
N11 C125 1.301(19) .
N11 C129 1.312(18) .
N11 Zn3 2.101(9) 2_656
N12 C166 1.318(14) .
N12 C162 1.332(15) .
N13 C167 1.347(15) .
N13 C171 1.358(13) .
N14 C175 1.355(17) .
N14 C178 1.40(2) .
N15 C179 1.365(16) .
N15 C178 1.434(17) .
C1 C2 1.362(18) .
C1 C27 1.56(2) .
C2 C3 1.34(2) .
C3 C4 1.36(2) .
C3 C28 1.412(18) .
C4 C5 1.400(19) .
C5 C6 1.51(2) .
C7 C8 1.523(16) .
C8 C9 1.361(16) .
C8 C13 1.365(16) .
C9 C10 1.402(18) .
C10 C11 1.338(19) .
C11 C12 1.421(18) .
C11 C14 1.525(18) .
C12 C13 1.386(17) .
C15 C16 1.46(2) .
C17 C18 1.52(2) .
C19 C20 1.549(19) .
C20 C21 1.36(2) .
C20 C25 1.43(2) .
C21 C22 1.386(18) .
C22 C23 1.416(19) .
C23 C24 1.33(2) .
C23 C26 1.462(19) .
C24 C25 1.39(2) .
C28 C29 1.180(16) .
C29 C30 1.504(14) .
C30 C31 1.3900 .
C30 C35 1.3900 .
C31 C32 1.3900 .
C32 C33 1.3900 .
C33 C36 1.378(17) .
C33 C34 1.3900 .
C34 C35 1.3900 .
C36 C37 1.223(19) .
C37 C39 1.440(18) .
C38 C39 1.353(19) .
C39 C40 1.393(17) .
C40 C41 1.374(16) .
C41 C42 1.348(17) .
C42 C43 1.454(16) .
C43 C44 1.386(16) .
C44 C45 1.430(18) .
C45 C46 1.323(19) .
C46 C47 1.456(17) .
C46 C48 1.510(17) .
C48 C49 1.401(17) .
C48 C53 1.41(2) .
C49 C50 1.420(18) .
C50 C51 1.38(2) .
C51 C52 1.378(19) .
C52 C53 1.301(17) .
C55 C56 1.33(2) .
C55 C60 1.41(2) .
C56 C57 1.458(19) .
C57 C58 1.41(2) .
C57 C61 1.49(2) .
C58 C59 1.41(2) .
C59 C60 1.443(18) .
C59 C62 1.46(3) .
C63 C64 1.401(18) .
C63 C89 1.56(2) .
C64 C65 1.37(2) .
C65 C66 1.399(19) .
C65 C90 1.50(2) .
C66 C67 1.354(17) .
C67 C68 1.526(18) .
C69 C70 1.50(2) .
C70 C71 1.397(19) .
C70 C75 1.401(17) .
C71 C72 1.39(2) .
C72 C73 1.35(2) .
C73 C74 1.37(3) .
C73 C76 1.62(3) .
C74 C75 1.34(2) .
C77 C78 1.51(3) .
C79 C80 1.42(3) .
C81 C82 1.47(3) .
C82 C83 1.32(2) .
C82 C87 1.45(2) .
C83 C84 1.35(2) .
C84 C85 1.42(2) .
C85 C86 1.42(2) .
C85 C88 1.49(2) .
C86 C87 1.29(2) .
C90 C91 1.19(2) .
C91 C92 1.352(16) .
C92 C93 1.3900 .
C92 C97 1.3900 .
C93 C94 1.3900 .
C94 C95 1.3900 .
C95 C96 1.3900 .
C95 C98 1.420(17) .
C96 C97 1.3900 .
C98 C99 1.21(2) .
C99 C101 1.46(2) .
C100 C101 1.391(18) .
C101 C102 1.429(19) .
C102 C103 1.342(17) .
C103 C104 1.362(16) .
C104 C105 1.448(17) .
C105 C106 1.400(16) .
C106 C107 1.345(16) .
C107 C108 1.420(17) .
C108 C109 1.357(16) .
C108 C110 1.473(17) .
C110 C111 1.342(17) .
C110 C115 1.360(16) .
C111 C112 1.405(18) .
C112 C113 1.400(18) .
C113 C114 1.340(19) .
C114 C115 1.462(19) .
C117 C122 1.364(19) .
C117 C118 1.388(19) .
C118 C119 1.34(2) .
C119 C120 1.36(2) .
C119 C123 1.39(3) .
C120 C121 1.44(2) .
C121 C122 1.34(2) .
C121 C124 1.47(3) .
C125 C126 1.311(18) .
C125 C151 1.58(2) .
C126 C127 1.33(2) .
C127 C128 1.37(2) .
C127 C152 1.484(18) .
C128 C129 1.454(17) .
C129 C130 1.46(2) .
C131 C132 1.434(16) .
C132 C137 1.381(17) .
C132 C133 1.387(17) .
C133 C134 1.410(18) .
C134 C135 1.363(18) .
C135 C136 1.377(17) .
C135 C138 1.537(19) .
C136 C137 1.441(17) .
C139 C140 1.43(3) .
C141 C142 1.53(3) .
C143 C144 1.463(17) .
C144 C145 1.3900 .
C144 C149 1.3900 .
C145 C146 1.3900 .
C146 C147 1.3900 .
C147 C148 1.3900 .
C147 C150 1.484(13) .
C148 C149 1.3900 .
C152 C153 1.165(16) .
C153 C154 1.472(13) .
C154 C155 1.3900 .
C154 C159 1.3900 .
C155 C156 1.3900 .
C156 C157 1.3900 .
C157 C160 1.387(13) .
C157 C158 1.3900 .
C158 C159 1.3900 .
C160 C161 1.194(16) .
C161 C163 1.518(17) .
C162 C163 1.395(18) .
C163 C164 1.375(17) .
C164 C165 1.363(16) .
C165 C166 1.386(16) .
C166 C167 1.466(15) .
C167 C168 1.397(16) .
C168 C169 1.406(15) .
C169 C170 1.441(16) .
C170 C171 1.383(14) .
C170 C172 1.462(17) .
C172 C177 1.394(18) .
C172 C173 1.43(2) .
C173 C174 1.379(16) .
C174 C175 1.43(2) .
C175 C176 1.33(2) .
C176 C177 1.444(18) .
C179 C180 1.3900 .
C179 C184 1.3900 .
C180 C181 1.3900 .
C181 C182 1.3900 .
C181 C185 1.41(3) .
C182 C183 1.3900 .
C183 C184 1.3900 .
C183 C186 1.55(2) .
Cl1 O24 1.415(12) .
Cl1 O22 1.461(10) .
Cl1 O25 1.492(12) .
Cl1 O23 1.505(12) .
Cl2 O28 1.369(11) .
Cl2 O26 1.430(12) .
Cl2 O29 1.441(14) .
Cl2 O27 1.535(13) .
Cl3 O32 1.375(13) .
Cl3 O33 1.411(14) .
Cl3 O30 1.514(14) .
Cl3 O31 1.600(15) .
Cl4 O36 1.377(14) .
Cl4 O37 1.539(17) .
Cl4 O35 1.538(15) .
Cl4 O34 1.598(15) .
Cl5 O40 1.371(14) .
Cl5 O41 1.459(16) .
Cl5 O38 1.484(15) .
Cl5 O39 1.561(16) .
Cl6 O44 1.438(14) .
Cl6 O45 1.462(14) .
Cl6 O42 1.512(14) .
Cl6 O43 1.563(14) .
