#------------------------------------------------------------------------------
#$Date: 2021-02-26 11:41:00 +0200 (Fri, 26 Feb 2021) $
#$Revision: 262256 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/06/1560661.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_1560661
loop_
_publ_author_name
'Zheng, Li-Mei'
'Liu, Jing-Xin'
_publ_section_title
;
 Lanthanide contraction effect on crystal structures of lanthanide
 coordination polymers with cyclohexanocucurbit[6]uril ligand
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              45
_journal_page_last               49
_journal_paper_doi               10.1016/j.jssc.2016.10.008
_journal_volume                  245
_journal_year                    2017
_chemical_formula_sum            'C60 H98 Cd Cl4 N24 O24'
_chemical_formula_weight         1793.82
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 125.8980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.4170(17)
_cell_length_b                   16.7935(10)
_cell_length_c                   18.281(2)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.23
_cell_volume                     7315.7(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30572
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.8677
_exptl_absorpt_correction_T_min  0.8332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3736
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_refine_diff_density_max         2.428
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         10924
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1087P)²+11.2618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                10132
_reflns_number_total             10924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-245-45.cif
_cod_data_source_block           Ho
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        7315.5(11)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               1560661
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.586094(17) -0.70476(3) 0.32341(2) 0.04389(14) Uani 1 1 d . . .
Cl1 Cl 0.66309(7) -0.77888(11) 0.45679(13) 0.0551(4) Uani 1 1 d . . .
Cl2 Cl 0.59670(9) -0.74151(13) 0.20268(13) 0.0633(5) Uani 1 1 d . . .
Cl3 Cl 0.60520(9) -0.56153(12) 0.34725(14) 0.0764(7) Uani 1 1 d . . .
Cl4 Cl 0.49660(10) -0.7482(2) 0.28543(19) 0.1079(12) Uani 1 1 d . . .
C1 C 0.5103(2) -0.4002(3) 0.2069(4) 0.0345(12) Uani 1 1 d . . .
C2 C 0.4788(2) -0.4898(3) 0.0867(4) 0.0333(12) Uani 1 1 d . . .
C3 C 0.5176(2) -0.4257(4) 0.0867(4) 0.0337(12) Uani 1 1 d . . .
C4 C 0.4280(2) -0.4174(4) -0.0498(4) 0.0355(12) Uani 1 1 d . . .
C5 C 0.5750(2) -0.3122(4) 0.2037(4) 0.0411(14) Uani 1 1 d . . .
H5A H 0.5880 -0.3047 0.2664 0.049 Uiso 1 1 calc R . .
H5B H 0.6070 -0.3309 0.2050 0.049 Uiso 1 1 calc R . .
C6 C 0.4968(3) -0.3278(4) -0.0395(4) 0.0350(12) Uani 1 1 d . . .
H6A H 0.5325 -0.3437 -0.0279 0.042 Uiso 1 1 calc R . .
H6B H 0.4684 -0.3271 -0.1051 0.042 Uiso 1 1 calc R . .
C7 C 0.5536(2) -0.1711(4) 0.2012(4) 0.0362(13) Uani 1 1 d . . .
C8 C 0.5527(2) -0.2140(4) 0.0766(4) 0.0346(12) Uani 1 1 d . . .
C9 C 0.5396(2) -0.1225(4) 0.0673(4) 0.0362(13) Uani 1 1 d . . .
C10 C 0.4619(3) -0.1919(4) -0.0540(4) 0.0383(13) Uani 1 1 d . . .
C11 C 0.5476(2) -0.0258(4) 0.1836(4) 0.0386(13) Uani 1 1 d . . .
H11A H 0.5672 0.0093 0.1676 0.046 Uiso 1 1 calc R . .
H11B H 0.5699 -0.0277 0.2497 0.046 Uiso 1 1 calc R . .
C12 C 0.4507(3) -0.0469(4) -0.0560(4) 0.0411(14) Uani 1 1 d . . .
H12A H 0.4197 -0.0591 -0.1186 0.049 Uiso 1 1 calc R . .
H12B H 0.4758 -0.0096 -0.0575 0.049 Uiso 1 1 calc R . .
C13 C 0.4738(2) 0.0154(3) 0.2014(4) 0.0329(12) Uani 1 1 d . . .
C14 C 0.4566(2) 0.0493(3) 0.0621(4) 0.0324(12) Uani 1 1 d . . .
C15 C 0.4078(2) 0.0825(3) 0.0649(4) 0.0306(12) Uani 1 1 d . . .
C16 C 0.3709(2) -0.0085(3) -0.0555(4) 0.0332(12) Uani 1 1 d . . .
C17 C 0.3917(2) 0.0705(3) 0.1885(4) 0.0333(12) Uani 1 1 d . . .
H17A H 0.3800 0.1264 0.1764 0.040 Uiso 1 1 calc R . .
H17B H 0.4173 0.0639 0.2542 0.040 Uiso 1 1 calc R . .
C18 C 0.3007(2) 0.0632(3) -0.0490(4) 0.0319(11) Uani 1 1 d . . .
H18A H 0.2774 0.0536 -0.1143 0.038 Uiso 1 1 calc R . .
H18B H 0.2987 0.1202 -0.0397 0.038 Uiso 1 1 calc R . .
C19 C 0.3443(2) -0.0433(3) 0.2006(4) 0.0280(11) Uani 1 1 d . . .
C20 C 0.2858(2) 0.0395(3) 0.0747(3) 0.0273(10) Uani 1 1 d . . .
C21 C 0.2489(2) -0.0262(3) 0.0801(3) 0.0262(10) Uani 1 1 d . . .
C22 C 0.2383(2) -0.0398(3) -0.0578(4) 0.0307(11) Uani 1 1 d . . .
C23 C 0.2788(2) -0.1344(3) 0.2007(3) 0.0302(11) Uani 1 1 d . . .
H23A H 0.2470 -0.1167 0.2004 0.036 Uiso 1 1 calc R . .
H23B H 0.3112 -0.1400 0.2638 0.036 Uiso 1 1 calc R . .
C24 C 0.1784(2) -0.1268(3) -0.0402(4) 0.0316(11) Uani 1 1 d . . .
H24A H 0.1571 -0.1281 -0.1062 0.038 Uiso 1 1 calc R . .
H24B H 0.1529 -0.1090 -0.0256 0.038 Uiso 1 1 calc R . .
C25 C 0.3007(2) -0.2747(3) 0.2024(4) 0.0286(11) Uani 1 1 d . . .
C26 C 0.2099(2) -0.2365(3) 0.0795(4) 0.0275(10) Uani 1 1 d . . .
C27 C 0.2185(2) -0.3289(3) 0.0749(4) 0.0286(11) Uani 1 1 d . . .
C28 C 0.20321(19) -0.2642(3) -0.0521(3) 0.0257(10) Uani 1 1 d . . .
C29 C 0.2977(2) -0.4208(3) 0.1955(3) 0.0279(10) Uani 1 1 d . . .
H29A H 0.2676 -0.4560 0.1839 0.033 Uiso 1 1 calc R . .
H29B H 0.3244 -0.4148 0.2611 0.033 Uiso 1 1 calc R . .
C30 C 0.2178(2) -0.4087(3) -0.0471(3) 0.0274(11) Uani 1 1 d . . .
H30A H 0.1931 -0.4475 -0.0467 0.033 Uiso 1 1 calc R . .
H30B H 0.2026 -0.3984 -0.1104 0.033 Uiso 1 1 calc R . .
C31 C 0.3831(2) -0.4608(3) 0.2121(4) 0.0276(11) Uani 1 1 d . . .
C32 C 0.2989(2) -0.4993(3) 0.0747(3) 0.0254(10) Uani 1 1 d . . .
C33 C 0.3512(2) -0.5332(3) 0.0797(3) 0.0269(10) Uani 1 1 d . . .
C34 C 0.2991(2) -0.4465(3) -0.0448(4) 0.0300(11) Uani 1 1 d . . .
C35 C 0.4573(2) -0.5152(3) 0.2035(4) 0.0293(11) Uani 1 1 d . . .
H35A H 0.4795 -0.5050 0.2686 0.035 Uiso 1 1 calc R . .
H35B H 0.4619 -0.5715 0.1950 0.035 Uiso 1 1 calc R . .
C36 C 0.3741(2) -0.5204(3) -0.0367(4) 0.0339(12) Uani 1 1 d . . .
H36A H 0.3841 -0.5770 -0.0247 0.041 Uiso 1 1 calc R . .
H36B H 0.3495 -0.5133 -0.1023 0.041 Uiso 1 1 calc R . .
C37 C 0.4989(3) -0.5747(4) 0.0928(4) 0.0375(13) Uani 1 1 d . . .
H37A H 0.4704 -0.6124 0.0829 0.045 Uiso 1 1 calc R . .
H37B H 0.5334 -0.5842 0.1531 0.045 Uiso 1 1 calc R . .
C38 C 0.5100(3) -0.5880(4) 0.0214(5) 0.0492(15) Uani 1 1 d . . .
H38A H 0.5248 -0.6419 0.0281 0.059 Uiso 1 1 calc R . .
H38B H 0.4746 -0.5838 -0.0389 0.059 Uiso 1 1 calc R . .
C39 C 0.5515(4) -0.5280(5) 0.0297(7) 0.066(2) Uani 1 1 d . . .
H39A H 0.5850 -0.5566 0.0447 0.079 Uiso 1 1 calc R . .
H39B H 0.5346 -0.5025 -0.0291 0.079 Uiso 1 1 calc R . .
C40 C 0.5693(3) -0.4645(4) 0.0991(6) 0.0526(18) Uani 1 1 d . . .
H40A H 0.5909 -0.4237 0.0935 0.063 Uiso 1 1 calc R . .
H40B H 0.5935 -0.4877 0.1597 0.063 Uiso 1 1 calc R . .
C41 C 0.6068(3) -0.2329(4) 0.0851(5) 0.0439(14) Uani 1 1 d . . .
H41A H 0.6168 -0.2890 0.1016 0.053 Uiso 1 1 calc R . .
H41B H 0.6006 -0.2240 0.0269 0.053 Uiso 1 1 calc R . .
C42 C 0.6540(3) -0.1808(5) 0.1559(5) 0.0568(19) Uani 1 1 d . . .
H42A H 0.6884 -0.1947 0.1620 0.068 Uiso 1 1 calc R . .
H42B H 0.6604 -0.1907 0.2142 0.068 Uiso 1 1 calc R . .
C43 C 0.6413(3) -0.0906(5) 0.1324(7) 0.066(2) Uani 1 1 d . . .
H43A H 0.6513 -0.0613 0.1863 0.079 Uiso 1 1 calc R . .
H43B H 0.6647 -0.0703 0.1145 0.079 Uiso 1 1 calc R . .
C44 C 0.5799(3) -0.0751(5) 0.0565(6) 0.0552(19) Uani 1 1 d . . .
H44A H 0.5730 -0.0892 -0.0012 0.066 Uiso 1 1 calc R . .
H44B H 0.5721 -0.0182 0.0549 0.066 Uiso 1 1 calc R . .
C45 C 0.4869(3) 0.1149(4) 0.0488(5) 0.0507(16) Uani 1 1 d . . .
H45A H 0.5121 0.0908 0.0365 0.061 Uiso 1 1 calc R . .
H45B H 0.5097 0.1462 0.1045 0.061 Uiso 1 1 calc R . .
C46 C 0.4451(3) 0.1706(4) -0.0301(5) 0.0534(18) Uani 1 1 d . . .
H46A H 0.4660 0.2143 -0.0331 0.064 Uiso 1 1 calc R . .
H46B H 0.4265 0.1408 -0.0868 0.064 Uiso 1 1 calc R . .
C47 C 0.4013(4) 0.2049(4) -0.0220(5) 0.0555(18) Uani 1 1 d . . .
H47A H 0.3642 0.1927 -0.0773 0.067 Uiso 1 1 calc R . .
H47B H 0.4054 0.2629 -0.0173 0.067 Uiso 1 1 calc R . .
C48 C 0.4042(3) 0.1736(4) 0.0593(4) 0.0420(14) Uani 1 1 d . . .
H48A H 0.3707 0.1910 0.0545 0.050 Uiso 1 1 calc R . .
H48B H 0.4371 0.1963 0.1148 0.050 Uiso 1 1 calc R . .
C49 C 0.2669(3) 0.1232(4) 0.0754(5) 0.0415(14) Uani 1 1 d . . .
H49A H 0.2293 0.1321 0.0196 0.050 Uiso 1 1 calc R . .
H49B H 0.2925 0.1616 0.0768 0.050 Uiso 1 1 calc R . .
C50 C 0.2653(3) 0.1378(4) 0.1564(5) 0.0461(15) Uani 1 1 d . . .
H50A H 0.2484 0.1900 0.1500 0.055 Uiso 1 1 calc R . .
H50B H 0.3038 0.1387 0.2116 0.055 Uiso 1 1 calc R . .
C51 C 0.2310(3) 0.0721(4) 0.1655(4) 0.0383(13) Uani 1 1 d . . .
H51A H 0.2559 0.0446 0.2234 0.046 Uiso 1 1 calc R . .
H51B H 0.2012 0.0977 0.1659 0.046 Uiso 1 1 calc R . .
C52 C 0.2050(2) 0.0114(4) 0.0900(4) 0.0349(13) Uani 1 1 d . . .
H52A H 0.1759 0.0373 0.0331 0.042 Uiso 1 1 calc R . .
H52B H 0.1871 -0.0306 0.1021 0.042 Uiso 1 1 calc R . .
C53 C 0.1630(2) -0.2204(4) 0.0912(4) 0.0348(12) Uani 1 1 d . . .
H53A H 0.1580 -0.1629 0.0925 0.042 Uiso 1 1 calc R . .
H53B H 0.1735 -0.2429 0.1486 0.042 Uiso 1 1 calc R . .
C54 C 0.1075(3) -0.2582(4) 0.0126(5) 0.0449(15) Uani 1 1 d . . .
H54A H 0.0799 -0.2551 0.0262 0.054 Uiso 1 1 calc R . .
H54B H 0.0930 -0.2272 -0.0424 0.054 Uiso 1 1 calc R . .
C55 C 0.1137(2) -0.3454(4) -0.0053(4) 0.0409(14) Uani 1 1 d . . .
H55A H 0.1068 -0.3495 -0.0645 0.049 Uiso 1 1 calc R . .
H55B H 0.0854 -0.3777 -0.0068 0.049 Uiso 1 1 calc R . .
C56 C 0.1727(2) -0.3787(3) 0.0677(4) 0.0344(12) Uani 1 1 d . . .
H56A H 0.1784 -0.3790 0.1262 0.041 Uiso 1 1 calc R . .
H56B H 0.1752 -0.4337 0.0527 0.041 Uiso 1 1 calc R . .
C57 C 0.2598(2) -0.5648(4) 0.0620(4) 0.0360(13) Uani 1 1 d . . .
H57A H 0.2429 -0.5899 0.0029 0.043 Uiso 1 1 calc R . .
H57B H 0.2295 -0.5419 0.0628 0.043 Uiso 1 1 calc R . .
C58 C 0.2906(3) -0.6287(4) 0.1365(5) 0.0448(15) Uani 1 1 d . . .
H58A H 0.2994 -0.6069 0.1932 0.054 Uiso 1 1 calc R . .
H58B H 0.2658 -0.6746 0.1199 0.054 Uiso 1 1 calc R . .
C59 C 0.3451(3) -0.6565(4) 0.1513(5) 0.0469(15) Uani 1 1 d . . .
H59A H 0.3770 -0.6397 0.2116 0.056 Uiso 1 1 calc R . .
H59B H 0.3453 -0.7148 0.1496 0.056 Uiso 1 1 calc R . .
C60 C 0.3528(3) -0.6243(3) 0.0820(4) 0.0387(13) Uani 1 1 d . . .
H60A H 0.3230 -0.6451 0.0222 0.046 Uiso 1 1 calc R . .
H60B H 0.3889 -0.6425 0.0965 0.046 Uiso 1 1 calc R . .
N1 N 0.47885(18) -0.4666(3) 0.1645(3) 0.0289(9) Uani 1 1 d . . .
N2 N 0.5320(2) -0.3737(3) 0.1628(3) 0.0363(11) Uani 1 1 d . . .
N3 N 0.42444(18) -0.4748(3) -0.0006(3) 0.0313(10) Uani 1 1 d . . .
N4 N 0.4807(2) -0.3877(3) 0.0001(3) 0.0360(10) Uani 1 1 d . . .
N5 N 0.5571(2) -0.2364(3) 0.1584(3) 0.0361(11) Uani 1 1 d . . .
N6 N 0.5456(2) -0.1041(3) 0.1511(3) 0.0356(10) Uani 1 1 d . . .
N7 N 0.50261(19) -0.2470(3) -0.0043(3) 0.0357(11) Uani 1 1 d . . .
N8 N 0.4814(2) -0.1200(3) -0.0119(3) 0.0404(11) Uani 1 1 d . . .
N9 N 0.4932(2) 0.0096(3) 0.1494(3) 0.0367(11) Uani 1 1 d . . .
N10 N 0.42206(19) 0.0533(3) 0.1507(3) 0.0320(10) Uani 1 1 d . . .
N11 N 0.4278(2) -0.0075(3) -0.0128(3) 0.0336(10) Uani 1 1 d . . .
N12 N 0.3579(2) 0.0435(3) -0.0127(3) 0.0347(10) Uani 1 1 d . . .
N13 N 0.34272(19) 0.0214(3) 0.1547(3) 0.0303(10) Uani 1 1 d . . .
N14 N 0.29123(18) -0.0733(3) 0.1593(3) 0.0289(9) Uani 1 1 d . . .
N15 N 0.2774(2) 0.0188(3) -0.0098(3) 0.0320(10) Uani 1 1 d . . .
N16 N 0.22321(18) -0.0692(3) -0.0052(3) 0.0293(9) Uani 1 1 d . . .
N17 N 0.26561(19) -0.2117(3) 0.1579(3) 0.0305(10) Uani 1 1 d . . .
N18 N 0.27384(18) -0.3434(3) 0.1568(3) 0.0284(9) Uani 1 1 d . . .
N19 N 0.19699(18) -0.2074(3) -0.0058(3) 0.0281(9) Uani 1 1 d . . .
N20 N 0.21616(17) -0.3345(3) -0.0067(3) 0.0267(9) Uani 1 1 d . . .
N21 N 0.32635(18) -0.4592(3) 0.1615(3) 0.0283(9) Uani 1 1 d . . .
N22 N 0.39826(18) -0.5001(3) 0.1640(3) 0.0284(10) Uani 1 1 d . . .
N23 N 0.27340(18) -0.4440(3) -0.0023(3) 0.0277(9) Uani 1 1 d . . .
N24 N 0.34294(19) -0.4994(3) -0.0001(3) 0.0321(10) Uani 1 1 d . . .
O1 O 0.5193(2) -0.3704(3) 0.2756(3) 0.0485(11) Uani 1 1 d . . .
O2 O 0.5584(2) -0.1716(3) 0.2716(3) 0.0496(11) Uani 1 1 d . . .
O3 O 0.49794(17) -0.0066(3) 0.2799(3) 0.0418(10) Uani 1 1 d . . .
O4 O 0.38658(16) -0.0712(2) 0.2690(3) 0.0369(9) Uani 1 1 d . . .
O5 O 0.34862(17) -0.2712(3) 0.2722(3) 0.0428(10) Uani 1 1 d . . .
O6 O 0.41552(15) -0.4328(2) 0.2881(3) 0.0340(8) Uani 1 1 d . . .
O7 O 0.38908(17) -0.3983(3) -0.1276(3) 0.0399(9) Uani 1 1 d . . .
O8 O 0.4155(2) -0.2035(3) -0.1241(3) 0.0512(12) Uani 1 1 d . . .
O9 O 0.33694(18) -0.0491(3) -0.1213(3) 0.0463(11) Uani 1 1 d . . .
O10 O 0.21923(18) -0.0610(3) -0.1343(3) 0.0428(10) Uani 1 1 d . . .
O11 O 0.19595(18) -0.2542(2) -0.1248(3) 0.0372(9) Uani 1 1 d . . .
O12 O 0.28400(19) -0.4099(3) -0.1129(3) 0.0459(11) Uani 1 1 d . . .
O7W O 0.1147(2) -0.5426(4) -0.0958(4) 0.0678(15) Uani 1 1 d . . .
O6W O 0.1816(2) 0.0887(4) -0.2526(4) 0.0813(19) Uani 1 1 d . . .
O5W O 0.2431(3) 0.2411(5) -0.1107(6) 0.108(3) Uani 1 1 d . . .
O2W O 0.6568(5) 0.0849(6) 0.2862(8) 0.130(3) Uani 1 1 d . . .
O1W O 0.2623(4) -0.3791(8) 0.3227(7) 0.134(4) Uani 1 1 d . . .
O3W O 0.4623(4) -0.2934(4) 0.3277(5) 0.095(2) Uani 1 1 d . . .
O4W O 0.3196(4) -0.2810(5) -0.1707(6) 0.110(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl4 Cd1 Cl3 116.52(12) . .
Cl4 Cd1 Cl1 110.19(11) . .
Cl3 Cd1 Cl1 109.63(6) . .
Cl4 Cd1 Cl2 110.76(7) . .
Cl3 Cd1 Cl2 105.49(9) . .
Cl1 Cd1 Cl2 103.36(7) . .
O1 C1 N1 125.6(5) . .
O1 C1 N2 125.2(6) . .
N1 C1 N2 109.1(5) . .
N1 C2 N3 112.8(4) . .
N1 C2 C37 113.4(5) . .
N3 C2 C37 111.5(5) . .
N1 C2 C3 103.2(4) . .
N3 C2 C3 102.1(4) . .
C37 C2 C3 113.0(5) . .
N4 C3 N2 112.8(5) . .
N4 C3 C40 112.9(5) . .
N2 C3 C40 113.3(5) . .
N4 C3 C2 103.0(4) . .
N2 C3 C2 102.3(4) . .
C40 C3 C2 111.4(5) . .
O7 C4 N4 127.1(6) . .
O7 C4 N3 124.4(5) . .
N4 C4 N3 108.5(5) . .
N5 C5 N2 114.7(5) . .
N5 C5 H5A 108.6 . .
N2 C5 H5A 108.6 . .
N5 C5 H5B 108.6 . .
N2 C5 H5B 108.6 . .
H5A C5 H5B 107.6 . .
N7 C6 N4 113.9(4) . .
N7 C6 H6A 108.8 . .
N4 C6 H6A 108.8 . .
N7 C6 H6B 108.8 . .
N4 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
O2 C7 N6 125.3(6) . .
O2 C7 N5 126.5(6) . .
N6 C7 N5 108.2(5) . .
N7 C8 N5 111.6(5) . .
N7 C8 C41 113.3(5) . .
N5 C8 C41 112.1(5) . .
N7 C8 C9 103.0(5) . .
N5 C8 C9 103.3(5) . .
C41 C8 C9 112.7(5) . .
N8 C9 N6 112.5(4) . .
N8 C9 C44 113.8(5) . .
N6 C9 C44 113.4(5) . .
N8 C9 C8 101.9(5) . .
N6 C9 C8 102.7(4) . .
C44 C9 C8 111.3(5) . .
O8 C10 N7 126.8(6) . .
O8 C10 N8 125.1(6) . .
N7 C10 N8 108.2(5) . .
N6 C11 N9 115.3(5) . .
N6 C11 H11A 108.4 . .
N9 C11 H11A 108.4 . .
N6 C11 H11B 108.4 . .
N9 C11 H11B 108.4 . .
H11A C11 H11B 107.5 . .
N8 C12 N11 114.5(5) . .
N8 C12 H12A 108.6 . .
N11 C12 H12A 108.6 . .
N8 C12 H12B 108.6 . .
N11 C12 H12B 108.6 . .
H12A C12 H12B 107.6 . .
O3 C13 N9 126.9(5) . .
O3 C13 N10 125.1(5) . .
N9 C13 N10 108.0(5) . .
N11 C14 N9 112.1(5) . .
N11 C14 C45 113.2(5) . .
N9 C14 C45 112.2(5) . .
N11 C14 C15 103.0(4) . .
N9 C14 C15 103.3(4) . .
C45 C14 C15 112.3(5) . .
N10 C15 N12 112.6(4) . .
N10 C15 C48 112.0(5) . .
N12 C15 C48 113.0(5) . .
N10 C15 C14 103.0(4) . .
N12 C15 C14 103.0(4) . .
C48 C15 C14 112.5(5) . .
O9 C16 N12 125.3(5) . .
O9 C16 N11 125.9(5) . .
N12 C16 N11 108.8(5) . .
N10 C17 N13 115.0(4) . .
N10 C17 H17A 108.5 . .
N13 C17 H17A 108.5 . .
N10 C17 H17B 108.5 . .
N13 C17 H17B 108.5 . .
H17A C17 H17B 107.5 . .
N12 C18 N15 114.7(4) . .
N12 C18 H18A 108.6 . .
N15 C18 H18A 108.6 . .
N12 C18 H18B 108.6 . .
N15 C18 H18B 108.6 . .
H18A C18 H18B 107.6 . .
O4 C19 N13 125.6(5) . .
O4 C19 N14 124.7(5) . .
N13 C19 N14 109.8(5) . .
N15 C20 N13 113.0(4) . .
N15 C20 C49 113.3(5) . .
N13 C20 C49 113.2(5) . .
N15 C20 C21 101.6(4) . .
N13 C20 C21 102.5(4) . .
C49 C20 C21 112.1(4) . .
N16 C21 N14 113.2(4) . .
N16 C21 C52 112.5(4) . .
N14 C21 C52 113.0(4) . .
N16 C21 C20 102.8(4) . .
N14 C21 C20 102.6(4) . .
C52 C21 C20 111.8(4) . .
O10 C22 N16 125.6(5) . .
O10 C22 N15 126.6(5) . .
N16 C22 N15 107.8(5) . .
N14 C23 N17 115.1(4) . .
N14 C23 H23A 108.5 . .
N17 C23 H23A 108.5 . .
N14 C23 H23B 108.5 . .
N17 C23 H23B 108.5 . .
H23A C23 H23B 107.5 . .
N16 C24 N19 114.7(4) . .
N16 C24 H24A 108.6 . .
N19 C24 H24A 108.6 . .
N16 C24 H24B 108.6 . .
N19 C24 H24B 108.6 . .
H24A C24 H24B 107.6 . .
O5 C25 N17 126.1(5) . .
O5 C25 N18 125.0(5) . .
N17 C25 N18 109.0(4) . .
N19 C26 N17 113.0(4) . .
N19 C26 C53 113.4(4) . .
N17 C26 C53 113.2(4) . .
N19 C26 C27 102.8(4) . .
N17 C26 C27 102.0(4) . .
C53 C26 C27 111.4(4) . .
N18 C27 N20 113.6(4) . .
N18 C27 C56 113.4(4) . .
N20 C27 C56 111.6(5) . .
N18 C27 C26 103.2(4) . .
N20 C27 C26 101.9(4) . .
C56 C27 C26 112.3(4) . .
O11 C28 N19 125.3(5) . .
O11 C28 N20 126.0(5) . .
N19 C28 N20 108.6(4) . .
N18 C29 N21 115.1(4) . .
N18 C29 H29A 108.5 . .
N21 C29 H29A 108.5 . .
N18 C29 H29B 108.5 . .
N21 C29 H29B 108.5 . .
H29A C29 H29B 107.5 . .
N23 C30 N20 114.8(4) . .
N23 C30 H30A 108.6 . .
N20 C30 H30A 108.6 . .
N23 C30 H30B 108.6 . .
N20 C30 H30B 108.6 . .
H30A C30 H30B 107.5 . .
O6 C31 N21 126.4(5) . .
O6 C31 N22 125.8(5) . .
N21 C31 N22 107.9(5) . .
N21 C32 N23 113.4(4) . .
N21 C32 C57 112.9(4) . .
N23 C32 C57 113.4(4) . .
N21 C32 C33 101.8(4) . .
N23 C32 C33 102.4(4) . .
C57 C32 C33 111.9(4) . .
N24 C33 N22 114.4(4) . .
N24 C33 C60 113.8(5) . .
N22 C33 C60 111.0(4) . .
N24 C33 C32 102.5(4) . .
N22 C33 C32 102.2(4) . .
C60 C33 C32 111.9(4) . .
O12 C34 N23 125.1(5) . .
O12 C34 N24 126.1(5) . .
N23 C34 N24 108.7(5) . .
N1 C35 N22 113.3(4) . .
N1 C35 H35A 108.9 . .
N22 C35 H35A 108.9 . .
N1 C35 H35B 108.9 . .
N22 C35 H35B 108.9 . .
H35A C35 H35B 107.7 . .
N3 C36 N24 114.5(4) . .
N3 C36 H36A 108.6 . .
N24 C36 H36A 108.6 . .
N3 C36 H36B 108.6 . .
N24 C36 H36B 108.6 . .
H36A C36 H36B 107.6 . .
C2 C37 C38 110.0(5) . .
C2 C37 H37A 109.7 . .
C38 C37 H37A 109.7 . .
C2 C37 H37B 109.7 . .
C38 C37 H37B 109.7 . .
H37A C37 H37B 108.2 . .
C39 C38 C37 112.2(6) . .
C39 C38 H38A 109.2 . .
C37 C38 H38A 109.2 . .
C39 C38 H38B 109.2 . .
C37 C38 H38B 109.2 . .
H38A C38 H38B 107.9 . .
C40 C39 C38 114.7(6) . .
C40 C39 H39A 108.6 . .
C38 C39 H39A 108.6 . .
C40 C39 H39B 108.6 . .
C38 C39 H39B 108.6 . .
H39A C39 H39B 107.6 . .
C39 C40 C3 110.6(6) . .
C39 C40 H40A 109.5 . .
C3 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
C3 C40 H40B 109.5 . .
H40A C40 H40B 108.1 . .
C42 C41 C8 110.1(6) . .
C42 C41 H41A 109.6 . .
C8 C41 H41A 109.6 . .
C42 C41 H41B 109.6 . .
C8 C41 H41B 109.6 . .
H41A C41 H41B 108.2 . .
C41 C42 C43 112.2(6) . .
C41 C42 H42A 109.2 . .
C43 C42 H42A 109.2 . .
C41 C42 H42B 109.2 . .
C43 C42 H42B 109.2 . .
H42A C42 H42B 107.9 . .
C44 C43 C42 112.5(6) . .
C44 C43 H43A 109.1 . .
C42 C43 H43A 109.1 . .
C44 C43 H43B 109.1 . .
C42 C43 H43B 109.1 . .
H43A C43 H43B 107.8 . .
C43 C44 C9 112.8(6) . .
C43 C44 H44A 109.0 . .
C9 C44 H44A 109.0 . .
C43 C44 H44B 109.0 . .
C9 C44 H44B 109.0 . .
H44A C44 H44B 107.8 . .
C14 C45 C46 111.5(6) . .
C14 C45 H45A 109.3 . .
C46 C45 H45A 109.3 . .
C14 C45 H45B 109.3 . .
C46 C45 H45B 109.3 . .
H45A C45 H45B 108.0 . .
C47 C46 C45 113.6(6) . .
C47 C46 H46A 108.8 . .
C45 C46 H46A 108.8 . .
C47 C46 H46B 108.8 . .
C45 C46 H46B 108.8 . .
H46A C46 H46B 107.7 . .
C46 C47 C48 113.8(6) . .
C46 C47 H47A 108.8 . .
C48 C47 H47A 108.8 . .
C46 C47 H47B 108.8 . .
C48 C47 H47B 108.8 . .
H47A C47 H47B 107.7 . .
C47 C48 C15 111.7(5) . .
C47 C48 H48A 109.3 . .
C15 C48 H48A 109.3 . .
C47 C48 H48B 109.3 . .
C15 C48 H48B 109.3 . .
H48A C48 H48B 108.0 . .
C20 C49 C50 112.1(5) . .
C20 C49 H49A 109.2 . .
C50 C49 H49A 109.2 . .
C20 C49 H49B 109.2 . .
C50 C49 H49B 109.2 . .
H49A C49 H49B 107.9 . .
C49 C50 C51 112.1(5) . .
C49 C50 H50A 109.2 . .
C51 C50 H50A 109.2 . .
C49 C50 H50B 109.2 . .
C51 C50 H50B 109.2 . .
H50A C50 H50B 107.9 . .
C52 C51 C50 112.9(5) . .
C52 C51 H51A 109.0 . .
C50 C51 H51A 109.0 . .
C52 C51 H51B 109.0 . .
C50 C51 H51B 109.0 . .
H51A C51 H51B 107.8 . .
C51 C52 C21 111.9(5) . .
C51 C52 H52A 109.2 . .
C21 C52 H52A 109.2 . .
C51 C52 H52B 109.2 . .
C21 C52 H52B 109.2 . .
H52A C52 H52B 107.9 . .
C26 C53 C54 110.1(5) . .
C26 C53 H53A 109.6 . .
C54 C53 H53A 109.6 . .
C26 C53 H53B 109.6 . .
C54 C53 H53B 109.6 . .
H53A C53 H53B 108.2 . .
C55 C54 C53 113.4(5) . .
C55 C54 H54A 108.9 . .
C53 C54 H54A 108.9 . .
C55 C54 H54B 108.9 . .
C53 C54 H54B 108.9 . .
H54A C54 H54B 107.7 . .
C54 C55 C56 112.0(5) . .
C54 C55 H55A 109.2 . .
C56 C55 H55A 109.2 . .
C54 C55 H55B 109.2 . .
C56 C55 H55B 109.2 . .
H55A C55 H55B 107.9 . .
C27 C56 C55 111.4(5) . .
C27 C56 H56A 109.4 . .
C55 C56 H56A 109.4 . .
C27 C56 H56B 109.4 . .
C55 C56 H56B 109.4 . .
H56A C56 H56B 108.0 . .
C32 C57 C58 111.7(5) . .
C32 C57 H57A 109.3 . .
C58 C57 H57A 109.3 . .
C32 C57 H57B 109.3 . .
C58 C57 H57B 109.3 . .
H57A C57 H57B 107.9 . .
C59 C58 C57 112.4(5) . .
C59 C58 H58A 109.1 . .
C57 C58 H58A 109.1 . .
C59 C58 H58B 109.1 . .
C57 C58 H58B 109.1 . .
H58A C58 H58B 107.9 . .
C60 C59 C58 113.4(5) . .
C60 C59 H59A 108.9 . .
C58 C59 H59A 108.9 . .
C60 C59 H59B 108.9 . .
C58 C59 H59B 108.9 . .
H59A C59 H59B 107.7 . .
C59 C60 C33 111.3(5) . .
C59 C60 H60A 109.4 . .
C33 C60 H60A 109.4 . .
C59 C60 H60B 109.4 . .
C33 C60 H60B 109.4 . .
H60A C60 H60B 108.0 . .
C1 N1 C35 121.8(5) . .
C1 N1 C2 112.5(4) . .
C35 N1 C2 124.8(4) . .
C1 N2 C5 119.7(5) . .
C1 N2 C3 112.8(5) . .
C5 N2 C3 126.0(5) . .
C4 N3 C36 122.0(5) . .
C4 N3 C2 112.4(5) . .
C36 N3 C2 125.2(5) . .
C4 N4 C3 113.8(5) . .
C4 N4 C6 119.6(5) . .
C3 N4 C6 126.3(5) . .
C7 N5 C5 119.9(5) . .
C7 N5 C8 112.3(5) . .
C5 N5 C8 126.5(5) . .
C7 N6 C11 121.7(5) . .
C7 N6 C9 112.9(5) . .
C11 N6 C9 125.2(5) . .
C10 N7 C8 113.1(5) . .
C10 N7 C6 120.5(5) . .
C8 N7 C6 125.9(5) . .
C10 N8 C12 121.0(5) . .
C10 N8 C9 113.3(5) . .
C12 N8 C9 124.1(5) . .
C13 N9 C11 122.0(5) . .
C13 N9 C14 112.6(5) . .
C11 N9 C14 125.1(5) . .
C13 N10 C17 121.0(5) . .
C13 N10 C15 112.7(4) . .
C17 N10 C15 125.7(5) . .
C16 N11 C14 112.6(5) . .
C16 N11 C12 118.8(5) . .
C14 N11 C12 127.1(5) . .
C16 N12 C18 121.8(5) . .
C16 N12 C15 112.5(5) . .
C18 N12 C15 125.3(5) . .
C19 N13 C17 121.8(5) . .
C19 N13 C20 112.7(4) . .
C17 N13 C20 125.1(5) . .
C19 N14 C23 121.9(4) . .
C19 N14 C21 112.3(4) . .
C23 N14 C21 124.7(4) . .
C22 N15 C18 120.8(5) . .
C22 N15 C20 114.1(4) . .
C18 N15 C20 124.4(4) . .
C22 N16 C24 121.2(5) . .
C22 N16 C21 113.2(4) . .
C24 N16 C21 124.6(4) . .
C25 N17 C23 120.3(5) . .
C25 N17 C26 112.5(4) . .
C23 N17 C26 125.0(4) . .
C25 N18 C27 112.7(4) . .
C25 N18 C29 121.1(4) . .
C27 N18 C29 125.8(4) . .
C28 N19 C26 112.8(4) . .
C28 N19 C24 122.4(5) . .
C26 N19 C24 124.8(4) . .
C28 N20 C27 113.4(4) . .
C28 N20 C30 120.6(4) . .
C27 N20 C30 125.2(4) . .
C31 N21 C32 114.1(4) . .
C31 N21 C29 120.5(4) . .
C32 N21 C29 125.4(4) . .
C31 N22 C33 113.7(4) . .
C31 N22 C35 120.6(5) . .
C33 N22 C35 125.2(4) . .
C34 N23 C30 120.4(4) . .
C34 N23 C32 112.5(4) . .
C30 N23 C32 124.6(4) . .
C34 N24 C33 113.4(4) . .
C34 N24 C36 120.4(5) . .
C33 N24 C36 126.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Cl4 2.409(2) .
Cd1 Cl3 2.450(2) .
Cd1 Cl1 2.4795(17) .
Cd1 Cl2 2.4814(19) .
C1 O1 1.227(7) .
C1 N1 1.363(8) .
C1 N2 1.365(8) .
C2 N1 1.473(7) .
C2 N3 1.474(7) .
C2 C37 1.522(8) .
C2 C3 1.570(8) .
C3 N4 1.442(7) .
C3 N2 1.478(8) .
C3 C40 1.545(7) .
C4 O7 1.236(7) .
C4 N4 1.352(8) .
C4 N3 1.365(8) .
C5 N5 1.440(8) .
C5 N2 1.454(8) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N7 1.468(8) .
C6 N4 1.469(8) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.210(7) .
C7 N6 1.381(8) .
C7 N5 1.384(8) .
C8 N7 1.453(8) .
C8 N5 1.473(8) .
C8 C41 1.539(7) .
C8 C9 1.569(8) .
C9 N8 1.457(8) .
C9 N6 1.469(8) .
C9 C44 1.532(8) .
C10 O8 1.221(8) .
C10 N7 1.356(8) .
C10 N8 1.365(8) .
C11 N6 1.431(8) .
C11 N9 1.459(8) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N8 1.457(8) .
C12 N11 1.463(7) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.226(7) .
C13 N9 1.369(7) .
C13 N10 1.389(8) .
C14 N11 1.462(7) .
C14 N9 1.462(8) .
C14 C45 1.524(8) .
C14 C15 1.567(8) .
C15 N10 1.451(7) .
C15 N12 1.468(7) .
C15 C48 1.533(8) .
C16 O9 1.226(7) .
C16 N12 1.366(8) .
C16 N11 1.372(8) .
C17 N10 1.443(7) .
C17 N13 1.447(7) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N12 1.440(7) .
C18 N15 1.457(7) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.227(7) .
C19 N13 1.358(7) .
C19 N14 1.370(7) .
C20 N15 1.456(7) .
C20 N13 1.470(7) .
C20 C49 1.515(8) .
C20 C21 1.592(7) .
C21 N16 1.464(7) .
C21 N14 1.469(7) .
C21 C52 1.539(7) .
C22 O10 1.216(7) .
C22 N16 1.366(7) .
C22 N15 1.370(7) .
C23 N14 1.443(7) .
C23 N17 1.448(7) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N16 1.447(7) .
C24 N19 1.458(7) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.229(7) .
C25 N17 1.364(7) .
C25 N18 1.370(7) .
C26 N19 1.456(7) .
C26 N17 1.469(7) .
C26 C53 1.538(7) .
C26 C27 1.582(7) .
C27 N18 1.446(7) .
C27 N20 1.454(7) .
C27 C56 1.526(8) .
C28 O11 1.227(6) .
C28 N19 1.357(7) .
C28 N20 1.363(7) .
C29 N18 1.449(7) .
C29 N21 1.459(7) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N23 1.459(7) .
C30 N20 1.465(7) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.229(6) .
C31 N21 1.354(7) .
C31 N22 1.365(7) .
C32 N21 1.456(7) .
C32 N23 1.472(7) .
C32 C57 1.510(8) .
C32 C33 1.591(7) .
C33 N24 1.446(7) .
C33 N22 1.450(7) .
C33 C60 1.530(7) .
C34 O12 1.215(7) .
C34 N23 1.366(7) .
C34 N24 1.372(7) .
C35 N1 1.451(7) .
C35 N22 1.459(7) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N3 1.438(7) .
C36 N24 1.460(7) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 C38 1.536(9) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C38 C39 1.521(11) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C39 C40 1.497(12) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C41 C42 1.505(11) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 C43 1.559(12) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C43 C44 1.521(11) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C45 C46 1.546(11) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C46 C47 1.494(11) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C47 C48 1.531(9) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C49 C50 1.528(9) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C50 C51 1.569(9) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C51 C52 1.514(8) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C53 C54 1.544(9) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C54 C55 1.534(10) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C55 C56 1.545(8) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C57 C58 1.543(8) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C58 C59 1.533(10) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C59 C60 1.513(9) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
