#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:05:28 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179523 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/20/4342077.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_4342077
loop_
_publ_author_name
'Lv, Li Li'
'Yang, Jin'
'Zhang, Hong-Mei'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 Metal-Ion Exchange, Small-Molecule Sensing, Selective Dye Adsorption, and
 Reversible Iodine Uptake of Three Coordination Polymers Constructed by a
 New Resorcin[4]arene-Based Tetracarboxylate.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1744
_journal_page_last               1755
_journal_paper_doi               10.1021/ic502686b
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C89 H120 Cd N2 O21'
_chemical_formula_sum            'C89 H120 Cd N2 O21'
_chemical_formula_weight         1666.27
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 106.730(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   23.617(5)
_cell_length_b                   16.814(5)
_cell_length_c                   26.617(5)
_cell_measurement_reflns_used    4030
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1944
_cell_measurement_theta_min      2.9666
_cell_volume                     10122(4)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1177
_diffrn_reflns_av_sigmaI/netI    0.1915
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59047
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  0.9597
_exptl_absorpt_correction_T_min  0.9216
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         17686
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.2021
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1137P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2079
_refine_ls_wR_factor_ref         0.2511
_reflns_number_gt                6238
_reflns_number_total             17686
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic502686b_si_002.cif
_cod_data_source_block           compound-2
_cod_depositor_comments
'Adding full bibliography for 4342076--4342078.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4342077
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cd1 Cd 0.14504(2) 0.20935(3) 0.60720(2) 0.0717(2) Uani 1 1 d U
C1 C 0.7376(3) 0.0332(3) 0.6663(3) 0.0533(17) Uani 1 1 d .
C2 C 0.7391(3) 0.0317(3) 0.7175(3) 0.0603(18) Uani 1 1 d .
H2 H 0.7751 0.0290 0.7435 0.072 Uiso 1 1 calc R
C3 C 0.6866(3) 0.0344(3) 0.7310(3) 0.0606(18) Uani 1 1 d .
C4 C 0.6331(3) 0.0379(3) 0.6928(3) 0.0531(17) Uani 1 1 d .
C5 C 0.6343(3) 0.0362(3) 0.6413(3) 0.0543(18) Uani 1 1 d .
H5 H 0.5982 0.0376 0.6154 0.065 Uiso 1 1 calc R
C6 C 0.6840(3) 0.0326(3) 0.6254(3) 0.0521(17) Uani 1 1 d .
C7 C 0.6845(3) 0.0268(3) 0.5687(3) 0.0584(18) Uani 1 1 d .
H7 H 0.7123 -0.0160 0.5677 0.070 Uiso 1 1 calc R
C8 C 0.7083(3) 0.1019(3) 0.5478(3) 0.0585(18) Uani 1 1 d .
C9 C 0.7364(3) 0.0983(4) 0.5101(3) 0.070(2) Uani 1 1 d .
C10 C 0.7579(3) 0.1639(4) 0.4912(3) 0.078(2) Uani 1 1 d .
H10 H 0.7760 0.1592 0.4646 0.093 Uiso 1 1 calc R
C11 C 0.7521(3) 0.2367(4) 0.5125(3) 0.069(2) Uani 1 1 d .
C12 C 0.7232(3) 0.2465(3) 0.5506(3) 0.0561(17) Uani 1 1 d .
C13 C 0.7014(3) 0.1777(3) 0.5676(3) 0.0605(18) Uani 1 1 d .
H13 H 0.6815 0.1820 0.5930 0.073 Uiso 1 1 calc R
C14 C 0.7135(3) 0.3277(3) 0.5699(3) 0.0581(18) Uani 1 1 d D
H14 H 0.7500 0.3570 0.5722 0.070 Uiso 1 1 calc R
C15 C 0.7079(3) 0.3275(3) 0.6250(3) 0.0562(18) Uani 1 1 d .
C16 C 0.6545(3) 0.3349(3) 0.6354(3) 0.0602(18) Uani 1 1 d .
H16 H 0.6205 0.3395 0.6073 0.072 Uiso 1 1 calc R
C17 C 0.6482(3) 0.3357(4) 0.6866(3) 0.0633(19) Uani 1 1 d .
C18 C 0.6992(4) 0.3259(3) 0.7272(3) 0.064(2) Uani 1 1 d .
C19 C 0.7542(3) 0.3173(4) 0.7193(4) 0.074(2) Uani 1 1 d .
H19 H 0.7879 0.3111 0.7475 0.089 Uiso 1 1 calc R
C20 C 0.7581(3) 0.3182(3) 0.6688(4) 0.0605(19) Uani 1 1 d .
C21 C 0.5897(3) 0.3454(4) 0.6997(3) 0.072(2) Uani 1 1 d D
H21 H 0.5974 0.3843 0.7283 0.086 Uiso 1 1 calc R
C22 C 0.5699(3) 0.2705(4) 0.7213(3) 0.068(2) Uani 1 1 d .
C23 C 0.5821(3) 0.1951(4) 0.7078(3) 0.0603(18) Uani 1 1 d .
H23 H 0.6038 0.1901 0.6839 0.072 Uiso 1 1 calc R
C24 C 0.5642(3) 0.1249(4) 0.7275(3) 0.0597(18) Uani 1 1 d .
C25 C 0.5320(3) 0.1349(4) 0.7626(3) 0.0618(18) Uani 1 1 d .
C26 C 0.5179(3) 0.2078(5) 0.7766(3) 0.078(2) Uani 1 1 d .
H26 H 0.4955 0.2123 0.8001 0.094 Uiso 1 1 calc R
C27 C 0.5364(3) 0.2762(4) 0.7564(4) 0.082(2) Uani 1 1 d .
C28 C 0.5765(3) 0.0422(3) 0.7094(3) 0.0610(18) Uani 1 1 d .
H28 H 0.5828 0.0074 0.7401 0.073 Uiso 1 1 calc R
C29 C 0.7392(3) 0.0357(4) 0.8229(3) 0.085(2) Uani 1 1 d .
H29A H 0.7311 0.0372 0.8562 0.102 Uiso 1 1 calc R
H29B H 0.7619 0.0816 0.8194 0.102 Uiso 1 1 calc R
H29C H 0.7612 -0.0116 0.8207 0.102 Uiso 1 1 calc R
C30 C 0.8418(3) 0.0392(5) 0.6868(4) 0.102(3) Uani 1 1 d U
H30A H 0.8531 -0.0125 0.7028 0.123 Uiso 1 1 calc R
H30B H 0.8387 0.0758 0.7140 0.123 Uiso 1 1 calc R
C31 C 0.8881(3) 0.0681(5) 0.6626(4) 0.079(2) Uani 1 1 d .
C32 C 0.8763(4) 0.1156(6) 0.6196(5) 0.129(4) Uani 1 1 d .
H32 H 0.8370 0.1257 0.6014 0.154 Uiso 1 1 calc R
C33 C 0.9211(5) 0.1500(7) 0.6013(5) 0.145(4) Uani 1 1 d .
H33 H 0.9118 0.1838 0.5725 0.174 Uiso 1 1 calc R
C34 C 0.9780(4) 0.1326(5) 0.6270(4) 0.098(3) Uani 1 1 d D
C35 C 0.9908(4) 0.0894(7) 0.6708(5) 0.142(4) Uani 1 1 d .
H35 H 1.0299 0.0830 0.6906 0.170 Uiso 1 1 calc R
C36 C 0.9452(4) 0.0530(6) 0.6875(5) 0.136(4) Uani 1 1 d .
H36 H 0.9548 0.0184 0.7160 0.164 Uiso 1 1 calc R
C37 C 1.0269(6) 0.1727(8) 0.6087(5) 0.130(4) Uani 1 1 d D
C38 C 0.7747(6) 0.0111(6) 0.4551(5) 0.176(6) Uani 1 1 d .
H38A H 0.7747 -0.0442 0.4460 0.211 Uiso 1 1 calc R
H38B H 0.8146 0.0287 0.4705 0.211 Uiso 1 1 calc R
H38C H 0.7569 0.0417 0.4241 0.211 Uiso 1 1 calc R
C39 C 0.7986(4) 0.3022(4) 0.4558(4) 0.096(3) Uani 1 1 d .
H39A H 0.7718 0.2769 0.4255 0.115 Uiso 1 1 calc R
H39B H 0.8343 0.2705 0.4669 0.115 Uiso 1 1 calc R
C40 C 0.8134(4) 0.3845(4) 0.4417(3) 0.085(2) Uani 1 1 d .
C41 C 0.8626(4) 0.4012(5) 0.4291(4) 0.112(3) Uani 1 1 d .
H41 H 0.8886 0.3598 0.4286 0.134 Uiso 1 1 calc R
C42 C 0.8770(5) 0.4755(6) 0.4169(4) 0.113(3) Uani 1 1 d .
H42 H 0.9126 0.4831 0.4092 0.136 Uiso 1 1 calc R
C43 C 0.8420(4) 0.5374(4) 0.4157(4) 0.098(3) Uani 1 1 d DU
C44 C 0.7920(5) 0.5244(5) 0.4297(5) 0.141(4) Uani 1 1 d .
H44 H 0.7666 0.5667 0.4296 0.169 Uiso 1 1 calc R
C45 C 0.7777(5) 0.4489(6) 0.4441(5) 0.139(4) Uani 1 1 d .
H45 H 0.7442 0.4418 0.4554 0.167 Uiso 1 1 calc R
C47 C 0.8634(4) 0.3065(6) 0.7006(5) 0.139(4) Uani 1 1 d .
H47A H 0.8969 0.3018 0.6872 0.167 Uiso 1 1 calc R
H47B H 0.8613 0.2607 0.7215 0.167 Uiso 1 1 calc R
H47C H 0.8674 0.3535 0.7218 0.167 Uiso 1 1 calc R
C48 C 0.7317(5) 0.2889(7) 0.8173(5) 0.130(4) Uani 1 1 d .
H48A H 0.7696 0.3160 0.8266 0.156 Uiso 1 1 calc R
H48B H 0.7376 0.2354 0.8061 0.156 Uiso 1 1 calc R
C49 C 0.7091(4) 0.2854(7) 0.8633(4) 0.104(3) Uani 1 1 d U
C50 C 0.7329(6) 0.3230(7) 0.9046(6) 0.152(5) Uani 1 1 d .
H50 H 0.7671 0.3519 0.9067 0.182 Uiso 1 1 calc R
C51 C 0.7101(5) 0.3236(6) 0.9479(5) 0.137(3) Uani 1 1 d U
H51 H 0.7294 0.3552 0.9763 0.165 Uiso 1 1 calc R
C52 C 0.6656(4) 0.2848(5) 0.9515(4) 0.103(3) Uani 1 1 d U
C53 C 0.6465(6) 0.2238(8) 0.9125(6) 0.172(5) Uani 1 1 d U
H53 H 0.6211 0.1838 0.9168 0.207 Uiso 1 1 calc R
C54 C 0.6675(6) 0.2255(8) 0.8659(6) 0.161(5) Uani 1 1 d U
H54 H 0.6542 0.1887 0.8390 0.193 Uiso 1 1 calc R
C55 C 0.6428(5) 0.2810(7) 0.9968(5) 0.104(3) Uani 1 1 d .
C56 C 0.4836(7) 0.3575(6) 0.8001(6) 0.206(7) Uani 1 1 d .
H56A H 0.4778 0.4126 0.8066 0.247 Uiso 1 1 calc R
H56B H 0.4993 0.3303 0.8329 0.247 Uiso 1 1 calc R
H56C H 0.4464 0.3341 0.7814 0.247 Uiso 1 1 calc R
C57 C 0.4755(3) 0.0678(5) 0.8129(3) 0.086(2) Uani 1 1 d .
H57A H 0.4887 0.1078 0.8400 0.104 Uiso 1 1 calc R
H57B H 0.4753 0.0170 0.8301 0.104 Uiso 1 1 calc R
C58 C 0.4151(3) 0.0868(4) 0.7815(3) 0.0668(19) Uani 1 1 d .
C59 C 0.3825(4) 0.1463(5) 0.7948(4) 0.094(3) Uani 1 1 d .
H59 H 0.3991 0.1750 0.8254 0.113 Uiso 1 1 calc R
C60 C 0.3249(4) 0.1660(6) 0.7640(4) 0.104(3) Uani 1 1 d .
H60 H 0.3036 0.2070 0.7735 0.125 Uiso 1 1 calc R
C61 C 0.3011(3) 0.1208(5) 0.7184(4) 0.079(2) Uani 1 1 d .
C62 C 0.3319(4) 0.0621(5) 0.7069(4) 0.093(3) Uani 1 1 d .
H62 H 0.3152 0.0308 0.6775 0.112 Uiso 1 1 calc R
C63 C 0.3886(4) 0.0463(5) 0.7376(4) 0.093(3) Uani 1 1 d .
H63 H 0.4095 0.0055 0.7274 0.112 Uiso 1 1 calc R
C64 C 0.2440(5) 0.1511(8) 0.6855(5) 0.124(2) Uani 1 1 d U
C65 C 0.6255(3) 0.0022(3) 0.5302(3) 0.0614(18) Uani 1 1 d .
H65A H 0.5948 0.0373 0.5349 0.074 Uiso 1 1 calc R
H65B H 0.6280 0.0099 0.4947 0.074 Uiso 1 1 calc R
C66 C 0.6071(3) -0.0827(3) 0.5355(3) 0.074(2) Uani 1 1 d .
H66A H 0.6368 -0.1177 0.5288 0.088 Uiso 1 1 calc R
H66B H 0.6072 -0.0911 0.5716 0.088 Uiso 1 1 calc R
C67 C 0.5495(3) -0.1066(4) 0.5014(4) 0.093(3) Uani 1 1 d .
H67A H 0.5475 -0.0919 0.4657 0.112 Uiso 1 1 calc R
H67B H 0.5193 -0.0766 0.5113 0.112 Uiso 1 1 calc R
C68 C 0.5353(4) -0.1928(5) 0.5023(5) 0.121(4) Uani 1 1 d .
H68A H 0.5373 -0.2079 0.5379 0.145 Uiso 1 1 calc R
H68B H 0.5651 -0.2231 0.4920 0.145 Uiso 1 1 calc R
C69 C 0.4743(5) -0.2149(5) 0.4661(5) 0.158(5) Uani 1 1 d .
H69A H 0.4675 -0.2707 0.4693 0.190 Uiso 1 1 calc R
H69B H 0.4726 -0.2029 0.4305 0.190 Uiso 1 1 calc R
H69C H 0.4445 -0.1850 0.4759 0.190 Uiso 1 1 calc R
C70 C 0.6655(3) 0.3728(3) 0.5300(3) 0.072(2) Uani 1 1 d D
H70A H 0.6272 0.3523 0.5304 0.086 Uiso 1 1 calc R
H70B H 0.6696 0.3634 0.4952 0.086 Uiso 1 1 calc R
C71 C 0.6673(4) 0.4625(4) 0.5403(4) 0.110(3) Uani 1 1 d D
H71A H 0.6566 0.4726 0.5722 0.132 Uiso 1 1 calc R
H71B H 0.7074 0.4815 0.5455 0.132 Uiso 1 1 calc R
C72 C 0.6264(5) 0.5082(5) 0.4961(4) 0.172(5) Uani 1 1 d DU
H72A H 0.6412 0.5010 0.4660 0.207 Uiso 1 1 calc R
H72B H 0.5886 0.4810 0.4878 0.207 Uiso 1 1 calc R
C73 C 0.6131(6) 0.5945(7) 0.4979(7) 0.217(6) Uani 1 1 d DU
H73A H 0.5869 0.6125 0.4646 0.260 Uiso 1 1 calc R
H73B H 0.5949 0.6059 0.5255 0.260 Uiso 1 1 calc R
C74 C 0.6706(7) 0.6318(7) 0.5086(8) 0.264(7) Uani 1 1 d DU
H74A H 0.6662 0.6886 0.5092 0.317 Uiso 1 1 calc R
H74B H 0.6885 0.6175 0.4818 0.317 Uiso 1 1 calc R
H74C H 0.6953 0.6142 0.5421 0.317 Uiso 1 1 calc R
C75 C 0.5398(3) 0.3806(5) 0.6554(3) 0.101(3) Uani 1 1 d DU
H75A H 0.5307 0.3425 0.6268 0.121 Uiso 1 1 calc R
H75B H 0.5051 0.3842 0.6679 0.121 Uiso 1 1 calc R
C76 C 0.5479(6) 0.4605(6) 0.6327(6) 0.185(5) Uani 1 1 d DU
H76A H 0.5821 0.4574 0.6196 0.222 Uiso 1 1 calc R
H76B H 0.5137 0.4704 0.6028 0.222 Uiso 1 1 calc R
C77 C 0.5556(9) 0.5293(9) 0.6682(7) 0.257(6) Uani 1 1 d DU
H77A H 0.5945 0.5271 0.6935 0.309 Uiso 1 1 calc R
H77B H 0.5263 0.5274 0.6872 0.309 Uiso 1 1 calc R
C78 C 0.5492(9) 0.6068(9) 0.6374(7) 0.253(6) Uani 1 1 d DU
H78A H 0.5616 0.6001 0.6059 0.304 Uiso 1 1 calc R
H78B H 0.5086 0.6253 0.6275 0.304 Uiso 1 1 calc R
C79 C 0.5890(9) 0.6635(11) 0.6746(8) 0.286(8) Uani 1 1 d DU
H79A H 0.5864 0.7151 0.6586 0.344 Uiso 1 1 calc R
H79B H 0.6291 0.6448 0.6829 0.344 Uiso 1 1 calc R
H79C H 0.5772 0.6670 0.7062 0.344 Uiso 1 1 calc R
C80 C 0.5212(3) 0.0105(4) 0.6685(3) 0.081(2) Uani 1 1 d .
H80A H 0.4866 0.0248 0.6792 0.098 Uiso 1 1 calc R
H80B H 0.5179 0.0363 0.6352 0.098 Uiso 1 1 calc R
C81 C 0.5214(4) -0.0791(4) 0.6607(4) 0.104(3) Uani 1 1 d .
H81A H 0.5298 -0.1051 0.6946 0.124 Uiso 1 1 calc R
H81B H 0.5527 -0.0930 0.6453 0.124 Uiso 1 1 calc R
C82 C 0.4603(6) -0.1106(6) 0.6240(6) 0.186(6) Uani 1 1 d U
H82A H 0.4288 -0.0854 0.6349 0.224 Uiso 1 1 calc R
H82B H 0.4566 -0.0931 0.5884 0.224 Uiso 1 1 calc R
C83 C 0.4514(8) -0.1891(9) 0.6229(7) 0.220(6) Uani 1 1 d U
H83A H 0.4544 -0.2080 0.6580 0.264 Uiso 1 1 calc R
H83B H 0.4816 -0.2156 0.6108 0.264 Uiso 1 1 calc R
C84 C 0.3890(9) -0.2094(10) 0.5854(9) 0.320(13) Uani 1 1 d .
H84A H 0.3819 -0.2655 0.5867 0.384 Uiso 1 1 calc R
H84B H 0.3872 -0.1944 0.5502 0.384 Uiso 1 1 calc R
H84C H 0.3594 -0.1808 0.5963 0.384 Uiso 1 1 calc R
O1 O 0.6854(2) 0.0354(3) 0.7821(2) 0.0772(14) Uani 1 1 d .
O2 O 0.78655(18) 0.0333(2) 0.64793(19) 0.0696(13) Uani 1 1 d .
O3 O 1.0144(4) 0.2000(7) 0.5665(4) 0.216(6) Uani 1 1 d D
O4 O 1.0761(3) 0.1574(5) 0.6353(4) 0.167(4) Uani 1 1 d D
O5 O 0.7417(3) 0.0215(3) 0.4917(2) 0.0948(17) Uani 1 1 d .
O6 O 0.7726(2) 0.3067(2) 0.4958(2) 0.0809(15) Uani 1 1 d .
O9 O 0.8105(2) 0.3119(3) 0.6578(2) 0.0831(15) Uani 1 1 d .
O10 O 0.6922(2) 0.3289(3) 0.7769(3) 0.0850(15) Uani 1 1 d .
O11 O 0.6683(4) 0.3192(4) 1.0355(3) 0.146(3) Uani 1 1 d .
O12 O 0.5996(4) 0.2373(7) 0.9954(3) 0.186(4) Uani 1 1 d .
O13 O 0.5235(3) 0.3508(3) 0.7700(3) 0.111(2) Uani 1 1 d .
O14 O 0.51642(19) 0.0642(3) 0.7831(2) 0.0821(15) Uani 1 1 d .
O15 O 0.2185(3) 0.2096(3) 0.6920(3) 0.125(2) Uani 1 1 d .
O16 O 0.2189(3) 0.1102(4) 0.6459(3) 0.126(2) Uani 1 1 d U
C46 C 0.8576(5) 0.6201(5) 0.4018(5) 0.125(4) Uani 1 1 d DU
O7 O 0.8190(4) 0.6671(4) 0.3899(4) 0.182(4) Uani 1 1 d DU
O8 O 0.9088(4) 0.6354(4) 0.4090(4) 0.190(4) Uani 1 1 d DU
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'
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'
N N 0.0061 0.0033 '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
O4 Cd1 O11 128.1(4) 1_455 4_565
O4 Cd1 O7 132.8(4) 1_455 3_666
O11 Cd1 O7 92.7(3) 4_565 3_666
O4 Cd1 O16 95.5(3) 1_455 .
O11 Cd1 O16 83.6(3) 4_565 .
O7 Cd1 O16 114.0(3) 3_666 .
O4 Cd1 O15 95.0(3) 1_455 .
O11 Cd1 O15 121.5(3) 4_565 .
O7 Cd1 O15 78.7(3) 3_666 .
O16 Cd1 O15 50.8(2) . .
C2 C1 O2 125.1(6) . .
C2 C1 C6 122.4(6) . .
O2 C1 C6 112.5(7) . .
C1 C2 C3 119.5(7) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
O1 C3 C4 117.0(6) . .
O1 C3 C2 122.2(6) . .
C4 C3 C2 120.7(7) . .
C3 C4 C5 117.0(6) . .
C3 C4 C28 118.9(7) . .
C5 C4 C28 124.0(6) . .
C6 C5 C4 125.3(6) . .
C6 C5 H5 117.4 . .
C4 C5 H5 117.4 . .
C5 C6 C1 114.9(6) . .
C5 C6 C7 124.7(6) . .
C1 C6 C7 120.4(6) . .
C6 C7 C65 114.7(5) . .
C6 C7 C8 114.4(5) . .
C65 C7 C8 109.4(5) . .
C6 C7 H7 105.8 . .
C65 C7 H7 105.8 . .
C8 C7 H7 105.8 . .
C9 C8 C13 117.0(6) . .
C9 C8 C7 122.4(5) . .
C13 C8 C7 120.6(6) . .
C8 C9 C10 123.3(6) . .
C8 C9 O5 114.4(6) . .
C10 C9 O5 122.3(7) . .
C9 C10 C11 118.3(7) . .
C9 C10 H10 120.8 . .
C11 C10 H10 120.8 . .
C10 C11 C12 122.5(6) . .
C10 C11 O6 122.4(7) . .
C12 C11 O6 115.1(6) . .
C11 C12 C13 116.5(6) . .
C11 C12 C14 120.9(5) . .
C13 C12 C14 122.5(6) . .
C12 C13 C8 122.4(7) . .
C12 C13 H13 118.8 . .
C8 C13 H13 118.8 . .
C12 C14 C15 113.3(5) . .
C12 C14 C70 111.9(5) . .
C15 C14 C70 115.1(6) . .
C12 C14 H14 105.1 . .
C15 C14 H14 105.1 . .
C70 C14 H14 105.1 . .
C16 C15 C20 116.3(7) . .
C16 C15 C14 122.6(7) . .
C20 C15 C14 121.0(6) . .
C15 C16 C17 123.6(7) . .
C15 C16 H16 118.2 . .
C17 C16 H16 118.2 . .
C18 C17 C16 116.5(7) . .
C18 C17 C21 118.5(7) . .
C16 C17 C21 125.0(7) . .
C17 C18 O10 115.5(7) . .
C17 C18 C19 122.6(8) . .
O10 C18 C19 121.8(8) . .
C20 C19 C18 118.7(7) . .
C20 C19 H19 120.7 . .
C18 C19 H19 120.7 . .
O9 C20 C19 122.3(7) . .
O9 C20 C15 115.5(7) . .
C19 C20 C15 122.2(6) . .
C22 C21 C75 111.2(6) . .
C22 C21 C17 113.3(5) . .
C75 C21 C17 114.4(7) . .
C22 C21 H21 105.7 . .
C75 C21 H21 105.7 . .
C17 C21 H21 105.7 . .
C23 C22 C27 116.2(6) . .
C23 C22 C21 124.1(7) . .
C27 C22 C21 119.7(6) . .
C22 C23 C24 124.9(7) . .
C22 C23 H23 117.5 . .
C24 C23 H23 117.5 . .
C25 C24 C23 115.7(6) . .
C25 C24 C28 121.2(6) . .
C23 C24 C28 123.0(6) . .
C26 C25 C24 121.9(6) . .
C26 C25 O14 123.4(7) . .
C24 C25 O14 114.7(6) . .
C25 C26 C27 120.9(7) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
O13 C27 C22 117.0(7) . .
O13 C27 C26 122.6(7) . .
C22 C27 C26 120.3(6) . .
C4 C28 C24 113.3(5) . .
C4 C28 C80 114.5(6) . .
C24 C28 C80 109.8(5) . .
C4 C28 H28 106.2 . .
C24 C28 H28 106.2 . .
C80 C28 H28 106.2 . .
O1 C29 H29A 109.5 . .
O1 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O1 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O2 C30 C31 109.9(7) . .
O2 C30 H30A 109.7 . .
C31 C30 H30A 109.7 . .
O2 C30 H30B 109.7 . .
C31 C30 H30B 109.7 . .
H30A C30 H30B 108.2 . .
C36 C31 C32 117.5(7) . .
C36 C31 C30 118.5(8) . .
C32 C31 C30 123.7(7) . .
C31 C32 C33 122.7(9) . .
C31 C32 H32 118.7 . .
C33 C32 H32 118.7 . .
C34 C33 C32 118.1(9) . .
C34 C33 H33 120.9 . .
C32 C33 H33 120.9 . .
C35 C34 C33 120.2(8) . .
C35 C34 C37 121.1(9) . .
C33 C34 C37 118.2(9) . .
C34 C35 C36 120.6(9) . .
C34 C35 H35 119.7 . .
C36 C35 H35 119.7 . .
C31 C36 C35 120.5(9) . .
C31 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
O3 C37 O4 125.8(9) . .
O3 C37 C34 118.2(11) . .
O4 C37 C34 114.1(11) . .
O5 C38 H38A 109.5 . .
O5 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
O5 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O6 C39 C40 109.3(6) . .
O6 C39 H39A 109.8 . .
C40 C39 H39A 109.8 . .
O6 C39 H39B 109.8 . .
C40 C39 H39B 109.8 . .
H39A C39 H39B 108.3 . .
C41 C40 C45 115.8(7) . .
C41 C40 C39 122.7(8) . .
C45 C40 C39 121.4(8) . .
C40 C41 C42 123.4(8) . .
C40 C41 H41 118.3 . .
C42 C41 H41 118.3 . .
C43 C42 C41 122.1(9) . .
C43 C42 H42 118.9 . .
C41 C42 H42 118.9 . .
C42 C43 C44 117.0(7) . .
C42 C43 C46 122.4(8) . .
C44 C43 C46 120.5(8) . .
C43 C44 C45 121.4(8) . .
C43 C44 H44 119.3 . .
C45 C44 H44 119.3 . .
C40 C45 C44 119.9(8) . .
C40 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
O9 C47 H47A 109.5 . .
O9 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
O9 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O10 C48 C49 110.1(9) . .
O10 C48 H48A 109.6 . .
C49 C48 H48A 109.6 . .
O10 C48 H48B 109.6 . .
C49 C48 H48B 109.6 . .
H48A C48 H48B 108.2 . .
C50 C49 C54 117.2(11) . .
C50 C49 C48 122.1(11) . .
C54 C49 C48 119.4(11) . .
C49 C50 C51 122.8(11) . .
C49 C50 H50 118.6 . .
C51 C50 H50 118.6 . .
C52 C51 C50 125.7(11) . .
C52 C51 H51 117.2 . .
C50 C51 H51 117.2 . .
C51 C52 C53 114.1(10) . .
C51 C52 C55 126.8(11) . .
C53 C52 C55 116.9(10) . .
C52 C53 C54 119.1(11) . .
C52 C53 H53 120.5 . .
C54 C53 H53 120.5 . .
C49 C54 C53 117.6(12) . .
C49 C54 H54 121.2 . .
C53 C54 H54 121.2 . .
O11 C55 O12 122.5(11) . .
O11 C55 C52 117.9(11) . .
O12 C55 C52 119.6(12) . .
O13 C56 H56A 109.5 . .
O13 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
O13 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
O14 C57 C58 113.5(7) . .
O14 C57 H57A 108.9 . .
C58 C57 H57A 108.9 . .
O14 C57 H57B 108.9 . .
C58 C57 H57B 108.9 . .
H57A C57 H57B 107.7 . .
C63 C58 C59 116.1(7) . .
C63 C58 C57 121.2(8) . .
C59 C58 C57 122.6(8) . .
C58 C59 C60 122.7(9) . .
C58 C59 H59 118.6 . .
C60 C59 H59 118.6 . .
C61 C60 C59 117.0(8) . .
C61 C60 H60 121.5 . .
C59 C60 H60 121.5 . .
C62 C61 C60 119.8(8) . .
C62 C61 C64 126.6(10) . .
C60 C61 C64 113.4(9) . .
C61 C62 C63 121.0(9) . .
C61 C62 H62 119.5 . .
C63 C62 H62 119.5 . .
C58 C63 C62 123.2(8) . .
C58 C63 H63 118.4 . .
C62 C63 H63 118.4 . .
O15 C64 O16 115.9(11) . .
O15 C64 C61 128.0(12) . .
O16 C64 C61 116.1(11) . .
C66 C65 C7 115.0(5) . .
C66 C65 H65A 108.5 . .
C7 C65 H65A 108.5 . .
C66 C65 H65B 108.5 . .
C7 C65 H65B 108.5 . .
H65A C65 H65B 107.5 . .
C67 C66 C65 116.3(6) . .
C67 C66 H66A 108.2 . .
C65 C66 H66A 108.2 . .
C67 C66 H66B 108.2 . .
C65 C66 H66B 108.2 . .
H66A C66 H66B 107.4 . .
C66 C67 C68 115.6(7) . .
C66 C67 H67A 108.4 . .
C68 C67 H67A 108.4 . .
C66 C67 H67B 108.4 . .
C68 C67 H67B 108.4 . .
H67A C67 H67B 107.4 . .
C67 C68 C69 113.7(8) . .
C67 C68 H68A 108.8 . .
C69 C68 H68A 108.8 . .
C67 C68 H68B 108.8 . .
C69 C68 H68B 108.8 . .
H68A C68 H68B 107.7 . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C14 C70 C71 113.0(6) . .
C14 C70 H70A 109.0 . .
C71 C70 H70A 109.0 . .
C14 C70 H70B 109.0 . .
C71 C70 H70B 109.0 . .
H70A C70 H70B 107.8 . .
C72 C71 C70 112.6(7) . .
C72 C71 H71A 109.1 . .
C70 C71 H71A 109.1 . .
C72 C71 H71B 109.1 . .
C70 C71 H71B 109.1 . .
H71A C71 H71B 107.8 . .
C73 C72 C71 124.6(10) . .
C73 C72 H72A 106.2 . .
C71 C72 H72A 106.2 . .
C73 C72 H72B 106.2 . .
C71 C72 H72B 106.2 . .
H72A C72 H72B 106.4 . .
C74 C73 C72 103.5(8) . .
C74 C73 H73A 111.1 . .
C72 C73 H73A 111.1 . .
C74 C73 H73B 111.1 . .
C72 C73 H73B 111.1 . .
H73A C73 H73B 109.0 . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C76 C75 C21 119.8(8) . .
C76 C75 H75A 107.4 . .
C21 C75 H75A 107.4 . .
C76 C75 H75B 107.4 . .
C21 C75 H75B 107.4 . .
H75A C75 H75B 106.9 . .
C77 C76 C75 116.8(12) . .
C77 C76 H76A 108.1 . .
C75 C76 H76A 108.1 . .
C77 C76 H76B 108.1 . .
C75 C76 H76B 108.1 . .
H76A C76 H76B 107.3 . .
C76 C77 C78 110.6(13) . .
C76 C77 H77A 109.5 . .
C78 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
C78 C77 H77B 109.5 . .
H77A C77 H77B 108.1 . .
C79 C78 C77 104.0(15) . .
C79 C78 H78A 111.0 . .
C77 C78 H78A 111.0 . .
C79 C78 H78B 111.0 . .
C77 C78 H78B 111.0 . .
H78A C78 H78B 109.0 . .
C78 C79 H79A 109.5 . .
C78 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C78 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C81 C80 C28 113.9(6) . .
C81 C80 H80A 108.8 . .
C28 C80 H80A 108.8 . .
C81 C80 H80B 108.8 . .
C28 C80 H80B 108.8 . .
H80A C80 H80B 107.7 . .
C80 C81 C82 112.2(7) . .
C80 C81 H81A 109.2 . .
C82 C81 H81A 109.2 . .
C80 C81 H81B 109.2 . .
C82 C81 H81B 109.2 . .
H81A C81 H81B 107.9 . .
C83 C82 C81 116.9(12) . .
C83 C82 H82A 108.1 . .
C81 C82 H82A 108.1 . .
C83 C82 H82B 108.1 . .
C81 C82 H82B 108.1 . .
H82A C82 H82B 107.3 . .
C82 C83 C84 110.0(14) . .
C82 C83 H83A 109.7 . .
C84 C83 H83A 109.7 . .
C82 C83 H83B 109.7 . .
C84 C83 H83B 109.7 . .
H83A C83 H83B 108.2 . .
C83 C84 H84A 109.5 . .
C83 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C83 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C3 O1 C29 119.3(5) . .
C1 O2 C30 115.6(6) . .
C37 O4 Cd1 114.0(7) . 1_655
C9 O5 C38 118.4(6) . .
C39 O6 C11 118.3(5) . .
C20 O9 C47 118.3(7) . .
C18 O10 C48 119.3(7) . .
C55 O11 Cd1 115.9(7) . 4_666
C27 O13 C56 117.5(7) . .
C25 O14 C57 118.6(5) . .
C64 O15 Cd1 96.9(8) . .
C64 O16 Cd1 95.1(7) . .
O7 C46 O8 124.4(8) . .
O7 C46 C43 117.4(7) . .
O8 C46 C43 117.8(8) . .
C46 O7 Cd1 111.0(6) . 3_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.161(6) 1_455
Cd1 O11 2.185(7) 4_565
Cd1 O7 2.237(7) 3_666
Cd1 O16 2.418(6) .
Cd1 O15 2.419(7) .
C1 C2 1.353(9) .
C1 O2 1.380(7) .
C1 C6 1.413(9) .
C2 C3 1.387(9) .
C2 H2 0.9300 .
C3 O1 1.371(8) .
C3 C4 1.377(9) .
C4 C5 1.380(9) .
C4 C28 1.524(8) .
C5 C6 1.358(8) .
C5 H5 0.9300 .
C6 C7 1.515(9) .
C7 C65 1.530(8) .
C7 C8 1.550(8) .
C7 H7 0.9800 .
C8 C9 1.354(9) .
C8 C13 1.407(8) .
C9 C10 1.370(9) .
C9 O5 1.399(7) .
C10 C11 1.373(9) .
C10 H10 0.9300 .
C11 C12 1.385(9) .
C11 O6 1.392(7) .
C12 C13 1.394(8) .
C12 C14 1.500(8) .
C13 H13 0.9300 .
C14 C15 1.511(9) .
C14 C70 1.515(7) .
C14 H14 0.9800 .
C15 C16 1.374(8) .
C15 C20 1.413(9) .
C16 C17 1.412(9) .
C16 H16 0.9300 .
C17 C18 1.377(10) .
C17 C21 1.528(9) .
C18 O10 1.378(8) .
C18 C19 1.384(9) .
C19 C20 1.372(10) .
C19 H19 0.9300 .
C20 O9 1.356(8) .
C21 C22 1.512(9) .
C21 C75 1.527(7) .
C21 H21 0.9800 .
C22 C23 1.370(8) .
C22 C27 1.392(10) .
C23 C24 1.404(8) .
C23 H23 0.9300 .
C24 C25 1.377(9) .
C24 C28 1.527(8) .
C25 C26 1.350(9) .
C25 O14 1.400(7) .
C26 C27 1.392(10) .
C26 H26 0.9300 .
C27 O13 1.363(8) .
C28 C80 1.536(9) .
C28 H28 0.9800 .
C29 O1 1.414(8) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 O2 1.417(9) .
C30 C31 1.501(10) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C36 1.344(11) .
C31 C32 1.357(11) .
C32 C33 1.409(12) .
C32 H32 0.9300 .
C33 C34 1.353(13) .
C33 H33 0.9300 .
C34 C35 1.332(12) .
C34 C37 1.535(8) .
C35 C36 1.416(12) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 O3 1.170(14) .
C37 O4 1.202(14) .
C38 O5 1.422(11) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 O6 1.376(9) .
C39 C40 1.501(9) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.331(10) .
C40 C45 1.384(11) .
C41 C42 1.357(11) .
C41 H41 0.9300 .
C42 C43 1.323(11) .
C42 H42 0.9300 .
C43 C44 1.354(12) .
C43 C46 1.511(7) .
C44 C45 1.397(11) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C47 O9 1.431(11) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 O10 1.381(11) .
C48 C49 1.470(13) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.252(13) .
C49 C54 1.423(14) .
C50 C51 1.405(15) .
C50 H50 0.9300 .
C51 C52 1.263(12) .
C51 H51 0.9300 .
C52 C53 1.437(14) .
C52 C55 1.457(13) .
C53 C54 1.462(16) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 O11 1.216(12) .
C55 O12 1.248(12) .
C56 O13 1.407(12) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 O14 1.418(8) .
C57 C58 1.466(10) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 C63 1.343(11) .
C58 C59 1.369(10) .
C59 C60 1.411(11) .
C59 H59 0.9300 .
C60 C61 1.406(11) .
C60 H60 0.9300 .
C61 C62 1.313(10) .
C61 C64 1.471(13) .
C62 C63 1.380(11) .
C62 H62 0.9300 .
C63 H63 0.9300 .
C64 O15 1.190(12) .
C64 O16 1.257(12) .
C65 C66 1.512(8) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 C67 1.456(9) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C67 C68 1.489(9) .
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C68 C69 1.531(12) .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C70 C71 1.532(7) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 C72 1.501(8) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 C73 1.489(8) .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C73 C74 1.449(9) .
C73 H73A 0.9700 .
C73 H73B 0.9700 .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C75 C76 1.507(8) .
C75 H75A 0.9700 .
C75 H75B 0.9700 .
C76 C77 1.471(9) .
C76 H76A 0.9700 .
C76 H76B 0.9700 .
C77 C78 1.524(9) .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C78 C79 1.497(9) .
C78 H78A 0.9700 .
C78 H78B 0.9700 .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C80 C81 1.520(9) .
C80 H80A 0.9700 .
C80 H80B 0.9700 .
C81 C82 1.584(13) .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C82 C83 1.335(13) .
C82 H82A 0.9700 .
C82 H82B 0.9700 .
C83 C84 1.56(2) .
C83 H83A 0.9700 .
C83 H83B 0.9700 .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
O4 Cd1 2.161(6) 1_655
O11 Cd1 2.185(7) 4_666
C46 O7 1.178(7) .
C46 O8 1.196(7) .
O7 Cd1 2.237(7) 3_666
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C38 H38A O11 0.96 2.64 3.478(13) 146.5 2_646
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 C1 C2 C3 177.9(5) . .
C6 C1 C2 C3 -3.8(8) . .
C1 C2 C3 O1 -178.0(5) . .
C1 C2 C3 C4 0.5(9) . .
O1 C3 C4 C5 -179.5(5) . .
C2 C3 C4 C5 1.9(8) . .
O1 C3 C4 C28 -0.3(8) . .
C2 C3 C4 C28 -178.9(5) . .
C3 C4 C5 C6 -1.1(8) . .
C28 C4 C5 C6 179.8(5) . .
C4 C5 C6 C1 -1.9(8) . .
C4 C5 C6 C7 176.9(5) . .
C2 C1 C6 C5 4.4(8) . .
O2 C1 C6 C5 -177.1(4) . .
C2 C1 C6 C7 -174.4(5) . .
O2 C1 C6 C7 4.0(7) . .
C5 C6 C7 C65 -16.0(7) . .
C1 C6 C7 C65 162.7(5) . .
C5 C6 C7 C8 111.7(6) . .
C1 C6 C7 C8 -69.6(7) . .
C6 C7 C8 C9 149.9(7) . .
C65 C7 C8 C9 -79.7(8) . .
C6 C7 C8 C13 -30.0(8) . .
C65 C7 C8 C13 100.3(7) . .
C13 C8 C9 C10 0.2(11) . .
C7 C8 C9 C10 -179.8(7) . .
C13 C8 C9 O5 -179.7(6) . .
C7 C8 C9 O5 0.3(10) . .
C8 C9 C10 C11 1.8(12) . .
O5 C9 C10 C11 -178.3(7) . .
C9 C10 C11 C12 -2.7(11) . .
C9 C10 C11 O6 -180.0(7) . .
C10 C11 C12 C13 1.6(10) . .
O6 C11 C12 C13 179.1(6) . .
C10 C11 C12 C14 -175.0(6) . .
O6 C11 C12 C14 2.4(9) . .
C11 C12 C13 C8 0.4(10) . .
C14 C12 C13 C8 177.1(6) . .
C9 C8 C13 C12 -1.3(10) . .
C7 C8 C13 C12 178.6(6) . .
C11 C12 C14 C15 -153.9(6) . .
C13 C12 C14 C15 29.7(8) . .
C11 C12 C14 C70 74.0(8) . .
C13 C12 C14 C70 -102.5(7) . .
C12 C14 C15 C16 -103.3(6) . .
C70 C14 C15 C16 27.3(7) . .
C12 C14 C15 C20 75.5(7) . .
C70 C14 C15 C20 -153.9(5) . .
C20 C15 C16 C17 1.8(8) . .
C14 C15 C16 C17 -179.4(5) . .
C15 C16 C17 C18 -2.1(8) . .
C15 C16 C17 C21 178.7(5) . .
C16 C17 C18 O10 178.4(5) . .
C21 C17 C18 O10 -2.3(8) . .
C16 C17 C18 C19 1.3(9) . .
C21 C17 C18 C19 -179.5(5) . .
C17 C18 C19 C20 -0.3(9) . .
O10 C18 C19 C20 -177.3(5) . .
C18 C19 C20 O9 178.5(5) . .
C18 C19 C20 C15 0.0(9) . .
C16 C15 C20 O9 -179.4(5) . .
C14 C15 C20 O9 1.8(8) . .
C16 C15 C20 C19 -0.7(8) . .
C14 C15 C20 C19 -179.6(5) . .
C18 C17 C21 C22 -68.9(8) . .
C16 C17 C21 C22 110.3(7) . .
C18 C17 C21 C75 162.1(6) . .
C16 C17 C21 C75 -18.7(9) . .
C75 C21 C22 C23 99.5(8) . .
C17 C21 C22 C23 -31.0(10) . .
C75 C21 C22 C27 -79.4(9) . .
C17 C21 C22 C27 150.0(7) . .
C27 C22 C23 C24 -1.2(10) . .
C21 C22 C23 C24 179.9(6) . .
C22 C23 C24 C25 0.2(10) . .
C22 C23 C24 C28 177.2(6) . .
C23 C24 C25 C26 0.9(10) . .
C28 C24 C25 C26 -176.2(6) . .
C23 C24 C25 O14 -177.9(5) . .
C28 C24 C25 O14 5.1(9) . .
C24 C25 C26 C27 -1.0(11) . .
O14 C25 C26 C27 177.7(7) . .
C23 C22 C27 O13 -179.6(6) . .
C21 C22 C27 O13 -0.5(11) . .
C23 C22 C27 C26 1.0(11) . .
C21 C22 C27 C26 -179.9(7) . .
C25 C26 C27 O13 -179.4(7) . .
C25 C26 C27 C22 0.0(12) . .
C3 C4 C28 C24 78.0(7) . .
C5 C4 C28 C24 -102.9(7) . .
C3 C4 C28 C80 -154.9(6) . .
C5 C4 C28 C80 24.2(8) . .
C25 C24 C28 C4 -153.1(6) . .
C23 C24 C28 C4 30.2(9) . .
C25 C24 C28 C80 77.5(8) . .
C23 C24 C28 C80 -99.3(7) . .
O2 C30 C31 C36 -158.2(8) . .
O2 C30 C31 C32 28.7(13) . .
C36 C31 C32 C33 -1.3(17) . .
C30 C31 C32 C33 171.9(10) . .
C31 C32 C33 C34 2.2(18) . .
C32 C33 C34 C35 -5.5(18) . .
C32 C33 C34 C37 -177.6(10) . .
C33 C34 C35 C36 7.8(18) . .
C37 C34 C35 C36 179.7(10) . .
C32 C31 C36 C35 3.5(17) . .
C30 C31 C36 C35 -170.0(10) . .
C34 C35 C36 C31 -6.9(19) . .
C35 C34 C37 O3 169.0(14) . .
C33 C34 C37 O3 -19.0(18) . .
C35 C34 C37 O4 4.1(16) . .
C33 C34 C37 O4 176.2(11) . .
O6 C39 C40 C41 141.7(9) . .
O6 C39 C40 C45 -34.5(13) . .
C45 C40 C41 C42 -2.8(16) . .
C39 C40 C41 C42 -179.1(9) . .
C40 C41 C42 C43 -1.4(17) . .
C41 C42 C43 C44 3.1(16) . .
C41 C42 C43 C46 -179.7(10) . .
C42 C43 C44 C45 -0.7(17) . .
C46 C43 C44 C45 -178.0(11) . .
C41 C40 C45 C44 5.0(16) . .
C39 C40 C45 C44 -178.6(10) . .
C43 C44 C45 C40 -3.4(18) . .
O10 C48 C49 C50 -111.2(13) . .
O10 C48 C49 C54 82.5(13) . .
C54 C49 C50 C51 -17(2) . .
C48 C49 C50 C51 176.6(11) . .
C49 C50 C51 C52 3(2) . .
C50 C51 C52 C53 13.9(19) . .
C50 C51 C52 C55 176.6(11) . .
C51 C52 C53 C54 -16.2(18) . .
C55 C52 C53 C54 179.2(11) . .
C50 C49 C54 C53 12.6(18) . .
C48 C49 C54 C53 179.6(11) . .
C52 C53 C54 C49 3.8(19) . .
C51 C52 C55 O11 0.6(17) . .
C53 C52 C55 O11 163.0(11) . .
C51 C52 C55 O12 -177.1(12) . .
C53 C52 C55 O12 -14.7(15) . .
O14 C57 C58 C63 50.9(10) . .
O14 C57 C58 C59 -129.0(8) . .
C63 C58 C59 C60 -1.4(12) . .
C57 C58 C59 C60 178.5(7) . .
C58 C59 C60 C61 0.7(13) . .
C59 C60 C61 C62 1.5(13) . .
C59 C60 C61 C64 -173.2(8) . .
C60 C61 C62 C63 -3.0(13) . .
C64 C61 C62 C63 170.9(9) . .
C59 C58 C63 C62 -0.1(12) . .
C57 C58 C63 C62 -180.0(7) . .
C61 C62 C63 C58 2.4(13) . .
C62 C61 C64 O15 -170.4(11) . .
C60 C61 C64 O15 3.9(16) . .
C62 C61 C64 O16 10.0(16) . .
C60 C61 C64 O16 -175.7(9) . .
C6 C7 C65 C66 -69.0(7) . .
C8 C7 C65 C66 160.8(6) . .
C7 C65 C66 C67 176.6(7) . .
C65 C66 C67 C68 172.5(7) . .
C66 C67 C68 C69 179.6(9) . .
C12 C14 C70 C71 -162.2(6) . .
C15 C14 C70 C71 66.6(8) . .
C14 C70 C71 C72 170.6(8) . .
C70 C71 C72 C73 171.8(11) . .
C71 C72 C73 C74 58(2) . .
C22 C21 C75 C76 172.8(9) . .
C17 C21 C75 C76 -57.2(11) . .
C21 C75 C76 C77 -63.9(17) . .
C75 C76 C77 C78 -167.1(13) . .
C76 C77 C78 C79 -149.1(17) . .
C4 C28 C80 C81 69.5(8) . .
C24 C28 C80 C81 -161.7(7) . .
C28 C80 C81 C82 172.4(8) . .
C80 C81 C82 C83 -167.0(14) . .
C81 C82 C83 C84 179.3(14) . .
C4 C3 O1 C29 -177.1(5) . .
C2 C3 O1 C29 1.5(9) . .
C2 C1 O2 C30 -5.6(8) . .
C6 C1 O2 C30 176.0(5) . .
C31 C30 O2 C1 -159.5(6) . .
O3 C37 O4 Cd1 14(2) . 1_655
C34 C37 O4 Cd1 177.2(6) . 1_655
C8 C9 O5 C38 -175.1(9) . .
C10 C9 O5 C38 5.0(12) . .
C40 C39 O6 C11 176.1(6) . .
C10 C11 O6 C39 1.2(11) . .
C12 C11 O6 C39 -176.2(7) . .
C19 C20 O9 C47 -1.9(9) . .
C15 C20 O9 C47 176.7(6) . .
C17 C18 O10 C48 153.2(8) . .
C19 C18 O10 C48 -29.6(10) . .
C49 C48 O10 C18 -167.8(7) . .
O12 C55 O11 Cd1 10.9(14) . 4_666
C52 C55 O11 Cd1 -166.7(6) . 4_666
C22 C27 O13 C56 172.2(10) . .
C26 C27 O13 C56 -8.5(14) . .
C26 C25 O14 C57 11.2(10) . .
C24 C25 O14 C57 -170.1(6) . .
C58 C57 O14 C25 70.0(8) . .
O16 C64 O15 Cd1 -11.2(11) . .
C61 C64 O15 Cd1 169.2(10) . .
O4 Cd1 O15 C64 99.8(7) 1_455 .
O11 Cd1 O15 C64 -41.4(7) 4_565 .
O7 Cd1 O15 C64 -127.6(7) 3_666 .
O16 Cd1 O15 C64 6.7(7) . .
O15 C64 O16 Cd1 11.1(11) . .
C61 C64 O16 Cd1 -169.1(8) . .
O4 Cd1 O16 C64 -98.3(7) 1_455 .
O11 Cd1 O16 C64 133.9(7) 4_565 .
O7 Cd1 O16 C64 43.9(8) 3_666 .
O15 Cd1 O16 C64 -6.3(6) . .
C42 C43 C46 O7 162.8(12) . .
C44 C43 C46 O7 -20.1(18) . .
C42 C43 C46 O8 -24.7(17) . .
C44 C43 C46 O8 152.4(12) . .
O8 C46 O7 Cd1 -7.6(19) . 3_666
C43 C46 O7 Cd1 164.3(7) . 3_666
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.011 0.000 3294 813 ' '
2 0.850 0.232 0.898 19 3 ' '
3 0.350 0.268 0.398 19 3 ' '
4 0.650 0.732 0.602 19 4 ' '
5 0.150 0.768 0.102 19 4 ' '
