#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:42:49 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180445 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/14/7211488.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_7211488
loop_
_publ_author_name
'Chen, Shu-Mei'
'Chen, Yan-Fei'
'Lin, Rui'
'Lei, Xiao-Ping'
'Zhang, Jian'
_publ_section_title
;
 Organic templates promoted photocatalytic and photoluminescent properties
 between two coordination polymers
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              10423
_journal_paper_doi               10.1039/c3ce41930d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C72 H68 Cd3 N O20'
_chemical_formula_weight         1604.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.399(3)
_cell_angle_beta                 97.074(3)
_cell_angle_gamma                102.332(4)
_cell_formula_units_Z            2
_cell_length_a                   15.1394(7)
_cell_length_b                   16.5670(7)
_cell_length_c                   17.8680(7)
_cell_measurement_reflns_used    3298
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.4675
_cell_volume                     4311.2(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29133
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.8904
_exptl_absorpt_correction_T_min  0.8388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;    

    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rot
_exptl_crystal_F_000             1622
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.194
_refine_diff_density_min         -1.870
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         15121
_refine_ls_number_restraints     432
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1497P)²+9.1519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2448
_refine_ls_wR_factor_ref         0.2624
_reflns_number_gt                11695
_reflns_number_total             15121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41930d.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211488
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.31397(3) 0.01764(4) -0.63377(3) 0.04697(18) Uani 1 1 d .
Cd2 Cd 0.5000 0.0000 -0.5000 0.0413(2) Uani 1 2 d S
Cd3 Cd 1.0000 0.5000 0.0000 0.0470(2) Uani 1 2 d S
Cd4 Cd 1.86837(6) 0.63416(4) 0.07436(5) 0.0755(2) Uani 1 1 d .
C5 C 0.3446(15) -0.0295(12) 0.0224(8) 0.151(8) Uani 1 1 d U
H5A H 0.3020 -0.0266 -0.0212 0.226 Uiso 1 1 calc RU
H5B H 0.3494 -0.0861 0.0242 0.226 Uiso 1 1 calc RU
H5C H 0.4034 0.0046 0.0188 0.226 Uiso 1 1 calc RU
C6 C 0.1942(10) 0.2918(13) 0.3665(9) 0.134(4) Uani 1 1 d U
H6A H 0.1322 0.2585 0.3603 0.160 Uiso 1 1 calc RU
H6B H 0.2327 0.2653 0.3989 0.160 Uiso 1 1 calc RU
C7 C 0.5924(10) 0.3029(11) 0.3095(14) 0.171(10) Uani 1 1 d U
H7A H 0.5924 0.2454 0.2961 0.256 Uiso 1 1 calc RU
H7B H 0.5871 0.3124 0.3624 0.256 Uiso 1 1 calc RU
H7C H 0.6485 0.3373 0.3000 0.256 Uiso 1 1 calc RU
C8 C 0.2257(9) 0.2934(12) 0.2903(9) 0.133(3) Uani 1 1 d U
H8A H 0.1850 0.3166 0.2567 0.160 Uiso 1 1 calc RU
H8B H 0.2865 0.3293 0.2958 0.160 Uiso 1 1 calc RU
C9 C 1.5739(9) 0.6868(8) 0.1418(9) 0.1063(16) Uani 1 1 d U
H9 H 1.5777 0.6348 0.1557 0.128 Uiso 1 1 calc R
C10 C 0.5138(9) 0.3854(7) -0.3848(8) 0.1074(18) Uani 1 1 d U
C11 C 0.7689(11) 0.4773(8) -0.2276(10) 0.130(2) Uani 1 1 d U
H11 H 0.8262 0.4687 -0.2346 0.155 Uiso 1 1 calc R
C12 C 1.4949(9) 0.7204(8) 0.1529(9) 0.1066(16) Uani 1 1 d U
H12 H 1.4462 0.6888 0.1721 0.128 Uiso 1 1 calc R
C13 C 0.6941(10) 0.4571(8) -0.2868(10) 0.130(2) Uani 1 1 d U
H13 H 0.7004 0.4297 -0.3330 0.156 Uiso 1 1 calc R
C14 C 0.5931(11) 0.5013(8) -0.2053(10) 0.130(2) Uani 1 1 d U
H14 H 0.5345 0.5039 -0.1965 0.155 Uiso 1 1 calc R
C15 C 0.6132(11) 0.4769(8) -0.2777(11) 0.130(2) Uani 1 1 d U
C16 C 0.4721(9) 0.3881(7) -0.4590(8) 0.1070(18) Uani 1 1 d U
H16 H 0.4674 0.4389 -0.4752 0.128 Uiso 1 1 calc R
C17 C 0.5110(8) 0.3247(8) 0.2614(9) 0.100(2) Uani 1 1 d U
H17A H 0.5308 0.3465 0.2162 0.121 Uiso 1 1 calc RU
H17B H 0.4905 0.3678 0.2904 0.121 Uiso 1 1 calc RU
C18 C 0.5325(9) 0.3111(7) -0.3676(8) 0.1069(18) Uani 1 1 d U
H18 H 0.5692 0.3100 -0.3222 0.128 Uiso 1 1 calc R
C19 C 0.3134(9) -0.0003(8) 0.0894(7) 0.0897(19) Uani 1 1 d U
H19A H 0.3565 -0.0048 0.1329 0.108 Uiso 1 1 calc RU
H19B H 0.2553 -0.0369 0.0933 0.108 Uiso 1 1 calc RU
C20 C 1.4920(9) 0.7974(8) 0.1356(9) 0.1062(16) Uani 1 1 d U
C21 C 0.6617(10) 0.5195(8) -0.1528(10) 0.129(2) Uani 1 1 d U
H41 H 0.6526 0.5412 -0.1052 0.155 Uiso 1 1 calc R
C22 C 1.3002(8) 0.7308(6) 0.0796(7) 0.0818(12) Uani 1 1 d U
H22 H 1.3393 0.7111 0.0500 0.098 Uiso 1 1 calc R
C23 C -0.0595(11) 0.1282(9) 0.0299(8) 0.117(5) Uani 1 1 d U
H23A H -0.0959 0.1438 -0.0118 0.175 Uiso 1 1 calc RU
H23B H -0.0888 0.1316 0.0745 0.175 Uiso 1 1 calc RU
H23C H -0.0534 0.0722 0.0176 0.175 Uiso 1 1 calc RU
C24 C 1.5589(9) 0.8397(8) 0.1043(9) 0.1060(16) Uani 1 1 d U
H24 H 1.5563 0.8926 0.0920 0.127 Uiso 1 1 calc R
C25 C 1.6422(9) 0.7328(7) 0.1106(9) 0.1055(16) Uani 1 1 d U
C26 C 0.7524(11) 0.5093(8) -0.1612(10) 0.129(2) Uani 1 1 d U
C27 C 0.0796(7) -0.4524(7) -0.2815(6) 0.0766(11) Uani 1 1 d U
H27 H 0.0928 -0.5007 -0.3036 0.092 Uiso 1 1 calc R
C28 C 0.8199(11) 0.5305(8) -0.0924(10) 0.128(2) Uani 1 1 d U
C29 C 0.2279(10) 0.2090(13) 0.2558(9) 0.132(4) Uani 1 1 d U
H29A H 0.1665 0.1744 0.2509 0.159 Uiso 1 1 calc RU
H29B H 0.2666 0.1862 0.2915 0.159 Uiso 1 1 calc RU
C30 C 0.4301(8) 0.2476(8) 0.2376(9) 0.100(2) Uani 1 1 d U
H30A H 0.4534 0.2023 0.2151 0.120 Uiso 1 1 calc RU
H30B H 0.4063 0.2304 0.2830 0.120 Uiso 1 1 calc RU
C31 C 0.3012(9) 0.0881(8) 0.0944(7) 0.0890(18) Uani 1 1 d U
H31A H 0.3587 0.1254 0.0899 0.107 Uiso 1 1 calc RU
H31B H 0.2563 0.0929 0.0524 0.107 Uiso 1 1 calc RU
C32 C 0.0331(8) 0.1860(7) 0.0447(6) 0.0802(17) Uani 1 1 d U
H32A H 0.0590 0.1880 -0.0023 0.096 Uiso 1 1 calc RU
H32B H 0.0270 0.2417 0.0617 0.096 Uiso 1 1 calc RU
C33 C 0.3513(8) 0.2608(8) 0.1815(9) 0.099(2) Uani 1 1 d U
H33A H 0.3433 0.3168 0.1940 0.119 Uiso 1 1 calc RU
H33B H 0.3683 0.2571 0.1310 0.119 Uiso 1 1 calc RU
C34 C 0.1913(8) 0.2191(7) 0.1182(6) 0.0804(17) Uani 1 1 d U
H34A H 0.2167 0.2190 0.0709 0.097 Uiso 1 1 calc RU
H34B H 0.1831 0.2748 0.1319 0.097 Uiso 1 1 calc RU
C35 C 0.0978(8) 0.1592(7) 0.1043(6) 0.0802(17) Uani 1 1 d U
H35A H 0.1043 0.1037 0.0874 0.096 Uiso 1 1 calc RU
H35B H 0.0722 0.1573 0.1514 0.096 Uiso 1 1 calc RU
C36 C 0.2717(9) 0.1130(7) 0.1656(7) 0.0883(19) Uani 1 1 d U
H36A H 0.3155 0.1045 0.2068 0.106 Uiso 1 1 calc RU
H36B H 0.2137 0.0757 0.1685 0.106 Uiso 1 1 calc RU
C37 C 0.4375(9) 0.3140(7) -0.5089(8) 0.1058(18) Uani 1 1 d U
H37 H 0.4057 0.3156 -0.5565 0.127 Uiso 1 1 calc R
C38 C 0.0642(7) -0.3920(6) -0.3256(6) 0.0763(11) Uani 1 1 d U
H38 H 0.0652 -0.4002 -0.3777 0.092 Uiso 1 1 calc R
C39 C 1.2100(8) 0.6983(6) 0.0653(7) 0.0811(12) Uani 1 1 d U
H39 H 1.1869 0.6537 0.0273 0.097 Uiso 1 1 calc R
C40 C 0.0722(6) -0.1982(5) -0.4426(5) 0.0610(9) Uani 1 1 d U
H40 H 0.0100 -0.2059 -0.4596 0.073 Uiso 1 1 calc R
C41 C 0.0932(8) -0.5085(7) -0.1582(6) 0.0764(12) Uani 1 1 d U
C42 C 1.3350(8) 0.7947(6) 0.1396(7) 0.0816(12) Uani 1 1 d U
C43 C 0.4978(9) 0.2373(7) -0.4167(8) 0.1056(18) Uani 1 1 d U
H43 H 0.5064 0.1869 -0.4018 0.127 Uiso 1 1 calc R
C44 C 1.1867(8) 0.7946(6) 0.1658(7) 0.0803(12) Uani 1 1 d U
H44 H 1.1472 0.8161 0.1937 0.096 Uiso 1 1 calc R
C45 C 1.7267(9) 0.7003(8) 0.0965(10) 0.1052(17) Uani 1 1 d U
C46 C 0.4505(9) 0.2394(7) -0.4877(8) 0.1046(18) Uani 1 1 d U
C47 C 1.1517(8) 0.7301(6) 0.1059(7) 0.0800(11) Uani 1 1 d U
C48 C 0.0754(8) -0.4421(6) -0.2044(6) 0.0762(10) Uani 1 1 d U
C49 C 0.0474(8) -0.3192(6) -0.2927(6) 0.0756(11) Uani 1 1 d U
C50 C 1.0542(8) 0.6976(6) 0.0858(7) 0.0794(12) Uani 1 1 d U
C51 C 1.2766(8) 0.8248(6) 0.1825(7) 0.0809(12) Uani 1 1 d U
H51 H 1.3000 0.8663 0.2232 0.097 Uiso 1 1 calc R
C52 C 0.0437(7) -0.3083(7) -0.2146(6) 0.0756(11) Uani 1 1 d U
H52 H 0.0328 -0.2591 -0.1920 0.091 Uiso 1 1 calc R
C53 C 0.0999(6) -0.2253(5) -0.3778(5) 0.0605(9) Uani 1 1 d U
C54 C 1.6322(9) 0.8079(7) 0.0896(9) 0.1055(16) Uani 1 1 d U
H54 H 1.6762 0.8382 0.0647 0.127 Uiso 1 1 calc R
C55 C 0.0562(7) -0.3699(6) -0.1715(6) 0.0758(11) Uani 1 1 d U
H55 H 0.0517 -0.3634 -0.1199 0.091 Uiso 1 1 calc R
C56 C 0.1356(6) -0.1587(5) -0.4845(5) 0.0605(9) Uani 1 1 d U
H56 H 0.1160 -0.1396 -0.5295 0.073 Uiso 1 1 calc R
C57 C -0.3499(5) 0.0451(5) -0.8201(4) 0.0534(8) Uani 1 1 d U
H57 H -0.3401 0.0748 -0.8611 0.064 Uiso 1 1 calc R
C58 C 0.1930(6) -0.2147(5) -0.3511(5) 0.0601(9) Uani 1 1 d U
H58 H 0.2116 -0.2342 -0.3060 0.072 Uiso 1 1 calc R
C59 C -0.0078(5) 0.0490(5) -0.7016(4) 0.0530(8) Uani 1 1 d U
H59 H 0.0177 0.0841 -0.6569 0.064 Uiso 1 1 calc R
C60 C -0.3023(5) -0.0441(5) -0.7311(4) 0.0536(8) Uani 1 1 d U
H60 H -0.2611 -0.0748 -0.7135 0.064 Uiso 1 1 calc R
C61 C -0.4262(5) 0.0462(5) -0.7845(4) 0.0528(8) Uani 1 1 d U
H61 H -0.4672 0.0772 -0.8018 0.063 Uiso 1 1 calc R
C62 C 0.2568(6) -0.1751(5) -0.3923(5) 0.0600(9) Uani 1 1 d U
H62 H 0.3188 -0.1671 -0.3747 0.072 Uiso 1 1 calc R
C63 C 0.4068(9) 0.1597(7) -0.5379(8) 0.1033(18) Uani 1 1 d U
C64 C 0.2982(6) -0.1031(5) -0.5037(5) 0.0596(10) Uani 1 1 d U
C65 C -0.2885(5) -0.0007(5) -0.7941(4) 0.0535(8) Uani 1 1 d U
C66 C 0.2289(6) -0.1475(5) -0.4594(5) 0.0598(8) Uani 1 1 d U
C67 C 0.0057(5) -0.0515(5) -0.8021(4) 0.0530(8) Uani 1 1 d U
H67 H 0.0403 -0.0839 -0.8253 0.064 Uiso 1 1 calc R
C68 C -0.1335(5) -0.0064(5) -0.8001(4) 0.0533(8) Uani 1 1 d U
C69 C -0.3775(5) -0.0407(5) -0.6957(5) 0.0534(8) Uani 1 1 d U
H69 H -0.3851 -0.0673 -0.6526 0.064 Uiso 1 1 calc R
C70 C -0.0838(5) -0.0557(5) -0.8351(4) 0.0535(8) Uani 1 1 d U
H70 H -0.1094 -0.0910 -0.8796 0.064 Uiso 1 1 calc R
C71 C -0.0974(5) 0.0459(5) -0.7336(4) 0.0532(8) Uani 1 1 d U
H71 H -0.1320 0.0784 -0.7107 0.064 Uiso 1 1 calc R
C72 C -0.4422(5) 0.0017(5) -0.7230(4) 0.0527(8) Uani 1 1 d U
C73 C 0.0437(5) 0.0001(5) -0.7356(4) 0.0522(8) Uani 1 1 d U
C74 C -0.5260(5) 0.0001(5) -0.6882(4) 0.0525(9) Uani 1 1 d U
C75 C 0.1393(5) 0.0037(5) -0.6990(4) 0.0517(9) Uani 1 1 d U
O21 O 0.5550(16) 0.4633(8) -0.3511(14) 0.40(2) Uani 1 1 d .
O20 O 1.7333(8) 0.6322(6) 0.1209(9) 0.159(6) Uani 1 1 d .
O19 O 0.1023(8) -0.5764(5) -0.1902(5) 0.121(3) Uani 1 1 d .
O18 O 1.4241(6) 0.8339(6) 0.1576(8) 0.137(4) Uani 1 1 d .
O17 O 0.8032(7) 0.5800(6) -0.0403(6) 0.115(3) Uani 1 1 d .
O16 O 0.9997(5) 0.7279(4) 0.1248(4) 0.0800(18) Uani 1 1 d .
O15 O 0.0331(4) -0.2578(4) -0.3350(4) 0.0774(18) Uani 1 1 d .
O14 O 1.0196(5) 0.6411(4) 0.0303(4) 0.0700(16) Uani 1 1 d .
O13 O 0.3678(4) 0.1645(4) -0.6029(4) 0.0710(17) Uani 1 1 d .
O12 O 0.1019(5) -0.4947(5) -0.0860(4) 0.0756(18) Uani 1 1 d .
O11 O 0.1706(4) 0.0524(5) -0.6394(4) 0.076(2) Uani 1 1 d .
O10 O 1.7797(5) 0.7378(4) 0.0631(4) 0.0693(16) Uani 1 1 d .
O9 O 0.2669(4) -0.0812(4) -0.5663(3) 0.0711(17) Uani 1 1 d .
O8 O 0.8902(4) 0.5022(3) -0.0930(3) 0.0596(13) Uani 1 1 d .
O7 O 0.4065(3) 0.0934(4) -0.5129(3) 0.0591(14) Uani 1 1 d .
O6 O -0.5387(3) -0.0374(4) -0.6304(3) 0.0550(13) Uani 1 1 d .
O5 O 0.1866(3) -0.0380(3) -0.7306(3) 0.0527(12) Uani 1 1 d .
O4 O -0.5866(3) 0.0337(4) -0.7190(3) 0.0567(13) Uani 1 1 d .
O3 O -0.2198(4) -0.0080(4) -0.8368(3) 0.0642(15) Uani 1 1 d .
O2 O 0.3813(3) -0.0917(4) -0.4771(3) 0.0570(13) Uani 1 1 d .
N1 N 0.2604(6) 0.2003(5) 0.1796(5) 0.076(2) Uani 1 1 d .
C76 C 0.197(2) 0.378(3) 0.405(2) 0.37(3) Uani 1 1 d U
H76A H 0.1874 0.4135 0.3668 0.558 Uiso 1 1 calc RU
H76B H 0.2554 0.3996 0.4354 0.558 Uiso 1 1 calc RU
H76C H 0.1498 0.3744 0.4364 0.558 Uiso 1 1 calc RU
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'
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
O9 Cd1 O4 133.7(2) . 1_655
O9 Cd1 O11 89.5(3) . .
O4 Cd1 O11 128.6(2) 1_655 .
O9 Cd1 O5 90.5(2) . .
O4 Cd1 O5 92.52(18) 1_655 .
O11 Cd1 O5 54.79(18) . .
O9 Cd1 O13 132.6(2) . .
O4 Cd1 O13 83.7(2) 1_655 .
O11 Cd1 O13 82.3(2) . .
O5 Cd1 O13 120.24(19) . .
O9 Cd1 O7 85.7(2) . .
O4 Cd1 O7 103.75(19) 1_655 .
O11 Cd1 O7 106.20(19) . .
O5 Cd1 O7 160.71(18) . .
O13 Cd1 O7 53.0(2) . .
O9 Cd1 O6 85.9(2) . 1_655
O4 Cd1 O6 53.61(18) 1_655 1_655
O11 Cd1 O6 173.7(2) . 1_655
O5 Cd1 O6 120.86(17) . 1_655
O13 Cd1 O6 104.02(18) . 1_655
O7 Cd1 O6 77.78(17) . 1_655
O9 Cd1 C75 89.7(2) . .
O4 Cd1 C75 112.3(2) 1_655 .
O11 Cd1 C75 27.4(2) . .
O5 Cd1 C75 27.4(2) . .
O13 Cd1 C75 102.3(2) . .
O7 Cd1 C75 133.5(2) . .
O6 Cd1 C75 148.0(2) 1_655 .
O2 Cd2 O2 180.000(1) 2_654 .
O2 Cd2 O7 88.2(2) 2_654 2_654
O2 Cd2 O7 91.8(2) . 2_654
O2 Cd2 O7 91.8(2) 2_654 .
O2 Cd2 O7 88.2(2) . .
O7 Cd2 O7 180.000(1) 2_654 .
O2 Cd2 O6 92.1(2) 2_654 2_554
O2 Cd2 O6 87.9(2) . 2_554
O7 Cd2 O6 86.6(2) 2_654 2_554
O7 Cd2 O6 93.4(2) . 2_554
O2 Cd2 O6 87.9(2) 2_654 1_655
O2 Cd2 O6 92.1(2) . 1_655
O7 Cd2 O6 93.4(2) 2_654 1_655
O7 Cd2 O6 86.6(2) . 1_655
O6 Cd2 O6 180.000(1) 2_554 1_655
O8 Cd3 O8 180.0(3) . 2_765
O8 Cd3 O14 89.4(2) . .
O8 Cd3 O14 90.6(2) 2_765 .
O8 Cd3 O14 90.6(2) . 2_765
O8 Cd3 O14 89.4(2) 2_765 2_765
O14 Cd3 O14 180.0 . 2_765
O8 Cd3 O12 89.6(2) . 1_665
O8 Cd3 O12 90.4(2) 2_765 1_665
O14 Cd3 O12 97.1(3) . 1_665
O14 Cd3 O12 82.9(3) 2_765 1_665
O8 Cd3 O12 90.4(2) . 2_655
O8 Cd3 O12 89.6(2) 2_765 2_655
O14 Cd3 O12 82.9(3) . 2_655
O14 Cd3 O12 97.1(3) 2_765 2_655
O12 Cd3 O12 180.0(4) 1_665 2_655
O17 Cd4 O16 135.1(4) 1_655 1_655
O17 Cd4 O20 94.7(5) 1_655 .
O16 Cd4 O20 122.1(4) 1_655 .
O17 Cd4 O19 133.4(4) 1_655 2_755
O16 Cd4 O19 82.1(3) 1_655 2_755
O20 Cd4 O19 79.7(4) . 2_755
O17 Cd4 O10 87.2(3) 1_655 .
O16 Cd4 O10 94.1(2) 1_655 .
O20 Cd4 O10 54.4(3) . .
O19 Cd4 O10 122.6(3) 2_755 .
O17 Cd4 O12 84.5(3) 1_655 2_755
O16 Cd4 O12 106.7(2) 1_655 2_755
O20 Cd4 O12 105.3(3) . 2_755
O19 Cd4 O12 53.7(3) 2_755 2_755
O10 Cd4 O12 157.3(2) . 2_755
O17 Cd4 O14 88.4(3) 1_655 1_655
O16 Cd4 O14 54.9(2) 1_655 1_655
O20 Cd4 O14 176.9(4) . 1_655
O19 Cd4 O14 98.7(3) 2_755 1_655
O10 Cd4 O14 125.3(2) . 1_655
O12 Cd4 O14 75.61(19) 2_755 1_655
O17 Cd4 C45 91.1(4) 1_655 .
O16 Cd4 C45 109.0(3) 1_655 .
O20 Cd4 C45 28.4(4) . .
O19 Cd4 C45 102.5(5) 2_755 .
O10 Cd4 C45 26.0(3) . .
O12 Cd4 C45 133.0(3) 2_755 .
O14 Cd4 C45 151.2(3) 1_655 .
C19 C5 H5A 109.5 . .
C19 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C19 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C76 C6 C8 113(2) . .
C76 C6 H6A 109.0 . .
C8 C6 H6A 109.1 . .
C76 C6 H6B 109.1 . .
C8 C6 H6B 109.1 . .
H6A C6 H6B 107.8 . .
C17 C7 H7A 109.5 . .
C17 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C17 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C29 C8 C6 111.7(17) . .
C29 C8 H8A 109.3 . .
C6 C8 H8A 109.3 . .
C29 C8 H8B 109.3 . .
C6 C8 H8B 109.3 . .
H8A C8 H8B 107.9 . .
C25 C9 C12 118.7(12) . .
C25 C9 H9 120.7 . .
C12 C9 H9 120.7 . .
O21 C10 C18 128.2(10) . .
O21 C10 C16 110.3(13) . .
C18 C10 C16 117.6(11) . .
C26 C11 C13 115.9(16) . .
C26 C11 H11 122.1 . .
C13 C11 H11 122.1 . .
C20 C12 C9 120.1(12) . .
C20 C12 H12 120.0 . .
C9 C12 H12 120.0 . .
C15 C13 C11 121.4(17) . .
C15 C13 H13 119.3 . .
C11 C13 H13 119.3 . .
C21 C14 C15 114.6(17) . .
C21 C14 H14 122.7 . .
C15 C14 H14 122.7 . .
C13 C15 C14 121.4(14) . .
C13 C15 O21 109.5(19) . .
C14 C15 O21 129.0(17) . .
C37 C16 C10 120.2(11) . .
C37 C16 H16 119.9 . .
C10 C16 H16 119.9 . .
C7 C17 C30 111.8(10) . .
C7 C17 H17A 109.3 . .
C30 C17 H17A 109.3 . .
C7 C17 H17B 109.3 . .
C30 C17 H17B 109.3 . .
H17A C17 H17B 107.9 . .
C10 C18 C43 121.6(11) . .
C10 C18 H18 119.2 . .
C43 C18 H18 119.2 . .
C5 C19 C31 115.7(12) . .
C5 C19 H19A 108.4 . .
C31 C19 H19A 108.4 . .
C5 C19 H19B 108.4 . .
C31 C19 H19B 108.4 . .
H19A C19 H19B 107.4 . .
C12 C20 C24 119.5(12) . .
C12 C20 O18 119.5(12) . .
C24 C20 O18 120.7(12) . .
C14 C21 C26 125.4(18) . .
C14 C21 H41 117.3 . .
C26 C21 H41 117.3 . .
C39 C22 C42 119.4(10) . .
C39 C22 H22 120.3 . .
C42 C22 H22 120.3 . .
C32 C23 H23A 109.5 . .
C32 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C32 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C20 C24 C54 121.7(13) . .
C20 C24 H24 119.2 . .
C54 C24 H24 119.2 . .
C9 C25 C54 118.3(11) . .
C9 C25 C45 121.1(12) . .
C54 C25 C45 120.6(11) . .
C11 C26 C21 119.9(14) . .
C11 C26 C28 123.8(15) . .
C21 C26 C28 116.2(17) . .
C38 C27 C48 120.5(10) . .
C38 C27 H27 119.7 . .
C48 C27 H27 119.7 . .
O8 C28 O17 127.0(13) . .
O8 C28 C26 116.9(14) . .
O17 C28 C26 115.9(12) . .
C8 C29 N1 118.3(16) . .
C8 C29 H29A 107.7 . .
N1 C29 H29A 107.7 . .
C8 C29 H29B 107.7 . .
N1 C29 H29B 107.7 . .
H29A C29 H29B 107.1 . .
C33 C30 C17 115.3(10) . .
C33 C30 H30A 108.4 . .
C17 C30 H30A 108.4 . .
C33 C30 H30B 108.4 . .
C17 C30 H30B 108.4 . .
H30A C30 H30B 107.5 . .
C36 C31 C19 111.7(10) . .
C36 C31 H31A 109.3 . .
C19 C31 H31A 109.3 . .
C36 C31 H31B 109.3 . .
C19 C31 H31B 109.3 . .
H31A C31 H31B 107.9 . .
C35 C32 C23 112.3(10) . .
C35 C32 H32A 109.1 . .
C23 C32 H32A 109.1 . .
C35 C32 H32B 109.1 . .
C23 C32 H32B 109.1 . .
H32A C32 H32B 107.9 . .
N1 C33 C30 115.5(10) . .
N1 C33 H33A 108.4 . .
C30 C33 H33A 108.4 . .
N1 C33 H33B 108.4 . .
C30 C33 H33B 108.4 . .
H33A C33 H33B 107.5 . .
N1 C34 C35 115.5(9) . .
N1 C34 H34A 108.4 . .
C35 C34 H34A 108.4 . .
N1 C34 H34B 108.4 . .
C35 C34 H34B 108.4 . .
H34A C34 H34B 107.5 . .
C32 C35 C34 111.1(9) . .
C32 C35 H35A 109.4 . .
C34 C35 H35A 109.4 . .
C32 C35 H35B 109.4 . .
C34 C35 H35B 109.4 . .
H35A C35 H35B 108.0 . .
C31 C36 N1 117.5(10) . .
C31 C36 H36A 107.9 . .
N1 C36 H36A 107.9 . .
C31 C36 H36B 107.9 . .
N1 C36 H36B 107.9 . .
H36A C36 H36B 107.2 . .
C46 C37 C16 120.3(11) . .
C46 C37 H37 119.8 . .
C16 C37 H37 119.8 . .
C27 C38 C49 120.0(10) . .
C27 C38 H38 120.0 . .
C49 C38 H38 120.0 . .
C22 C39 C47 120.6(10) . .
C22 C39 H39 119.7 . .
C47 C39 H39 119.7 . .
C53 C40 C56 120.1(8) . .
C53 C40 H40 119.9 . .
C56 C40 H40 119.9 . .
O19 C41 O12 120.7(10) . .
O19 C41 C48 120.0(9) . .
O12 C41 C48 119.3(9) . .
O18 C42 C51 115.4(10) . .
O18 C42 C22 124.4(10) . .
C51 C42 C22 120.1(11) . .
C46 C43 C18 119.7(11) . .
C46 C43 H43 120.1 . .
C18 C43 H43 120.1 . .
C51 C44 C47 119.8(10) . .
C51 C44 H44 120.1 . .
C47 C44 H44 120.1 . .
O10 C45 O20 124.0(11) . .
O10 C45 C25 119.1(12) . .
O20 C45 C25 116.8(11) . .
O10 C45 Cd4 64.5(6) . .
O20 C45 Cd4 59.5(6) . .
C25 C45 Cd4 176.3(9) . .
C37 C46 C43 119.7(11) . .
C37 C46 C63 120.3(10) . .
C43 C46 C63 119.8(10) . .
C39 C47 C44 119.9(11) . .
C39 C47 C50 119.5(10) . .
C44 C47 C50 120.7(9) . .
C55 C48 C27 119.7(10) . .
C55 C48 C41 121.2(9) . .
C27 C48 C41 119.1(10) . .
O15 C49 C38 121.2(9) . .
O15 C49 C52 119.1(9) . .
C38 C49 C52 119.7(10) . .
O14 C50 O16 118.4(10) . .
O14 C50 C47 122.6(9) . .
O16 C50 C47 119.0(9) . .
C44 C51 C42 120.1(10) . .
C44 C51 H51 120.0 . .
C42 C51 H51 120.0 . .
C55 C52 C49 119.9(10) . .
C55 C52 H52 120.0 . .
C49 C52 H52 120.0 . .
C40 C53 C58 121.0(8) . .
C40 C53 O15 117.2(8) . .
C58 C53 O15 121.5(8) . .
C25 C54 C24 121.6(12) . .
C25 C54 H54 119.2 . .
C24 C54 H54 119.2 . .
C52 C55 C48 120.2(10) . .
C52 C55 H55 119.9 . .
C48 C55 H55 119.9 . .
C40 C56 C66 120.2(8) . .
C40 C56 H56 119.9 . .
C66 C56 H56 119.9 . .
C65 C57 C61 119.5(8) . .
C65 C57 H57 120.3 . .
C61 C57 H57 120.3 . .
C53 C58 C62 119.3(8) . .
C53 C58 H58 120.3 . .
C62 C58 H58 120.3 . .
C73 C59 C71 120.7(7) . .
C73 C59 H59 119.7 . .
C71 C59 H59 119.7 . .
C69 C60 C65 119.3(7) . .
C69 C60 H60 120.3 . .
C65 C60 H60 120.3 . .
C57 C61 C72 121.1(7) . .
C57 C61 H61 119.4 . .
C72 C61 H61 119.4 . .
C66 C62 C58 120.1(8) . .
C66 C62 H62 119.9 . .
C58 C62 H62 119.9 . .
O7 C63 O13 122.8(10) . .
O7 C63 C46 119.2(10) . .
O13 C63 C46 117.8(10) . .
O2 C64 O9 125.6(8) . .
O2 C64 C66 118.0(8) . .
O9 C64 C66 116.4(7) . .
O3 C65 C57 117.3(7) . .
O3 C65 C60 122.3(7) . .
C57 C65 C60 120.2(7) . .
C62 C66 C56 119.2(8) . .
C62 C66 C64 120.2(8) . .
C56 C66 C64 120.5(8) . .
C73 C67 C70 120.9(7) . .
C73 C67 H67 119.5 . .
C70 C67 H67 119.5 . .
O3 C68 C70 117.1(7) . .
O3 C68 C71 120.9(7) . .
C70 C68 C71 121.9(7) . .
C60 C69 C72 121.4(8) . .
C60 C69 H69 119.3 . .
C72 C69 H69 119.3 . .
C68 C70 C67 118.5(7) . .
C68 C70 H70 120.7 . .
C67 C70 H70 120.7 . .
C68 C71 C59 118.5(7) . .
C68 C71 H71 120.7 . .
C59 C71 H71 120.7 . .
C69 C72 C61 118.4(7) . .
C69 C72 C74 121.2(7) . .
C61 C72 C74 120.4(7) . .
C67 C73 C59 119.4(7) . .
C67 C73 C75 121.2(7) . .
C59 C73 C75 119.4(7) . .
O6 C74 O4 120.7(7) . .
O6 C74 C72 120.4(7) . .
O4 C74 C72 118.9(7) . .
O11 C75 O5 121.9(7) . .
O11 C75 C73 118.4(6) . .
O5 C75 C73 119.6(7) . .
O11 C75 Cd1 60.3(4) . .
O5 C75 Cd1 61.6(4) . .
C73 C75 Cd1 177.4(6) . .
C10 O21 C15 121.1(15) . .
C45 O20 Cd4 92.1(7) . .
C41 O19 Cd4 94.8(7) . 2_755
C42 O18 C20 121.3(10) . .
C28 O17 Cd4 135.9(9) . 1_455
C50 O16 Cd4 97.8(6) . 1_455
C49 O15 C53 118.3(7) . .
C50 O14 Cd3 139.4(7) . .
C50 O14 Cd4 87.9(6) . 1_455
Cd3 O14 Cd4 95.9(2) . 1_455
C63 O13 Cd1 94.2(6) . .
C41 O12 Cd3 134.0(7) . 1_445
C41 O12 Cd4 90.8(6) . 2_755
Cd3 O12 Cd4 96.4(2) 1_445 2_755
C75 O11 Cd1 92.3(4) . .
C45 O10 Cd4 89.5(7) . .
C64 O9 Cd1 134.9(5) . .
C28 O8 Cd3 130.6(9) . .
C63 O7 Cd2 138.9(8) . .
C63 O7 Cd1 89.9(6) . .
Cd2 O7 Cd1 94.9(2) . .
C74 O6 Cd2 134.7(5) . 1_455
C74 O6 Cd1 85.3(4) . 1_455
Cd2 O6 Cd1 92.43(19) 1_455 1_455
C75 O5 Cd1 91.0(4) . .
C74 O4 Cd1 100.0(5) . 1_455
C68 O3 C65 119.3(6) . .
C64 O2 Cd2 129.9(5) . .
C36 N1 C29 106.7(10) . .
C36 N1 C34 111.7(9) . .
C29 N1 C34 110.0(8) . .
C36 N1 C33 109.8(8) . .
C29 N1 C33 110.0(11) . .
C34 N1 C33 108.7(8) . .
C6 C76 H76A 109.5 . .
C6 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C6 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O9 2.174(6) .
Cd1 O4 2.264(5) 1_655
Cd1 O11 2.355(5) .
Cd1 O5 2.384(5) .
Cd1 O13 2.382(7) .
Cd1 O7 2.489(5) .
Cd1 O6 2.580(5) 1_655
Cd1 C75 2.709(7) .
Cd2 O2 2.199(5) 2_654
Cd2 O2 2.199(5) .
Cd2 O7 2.319(5) 2_654
Cd2 O7 2.319(5) .
Cd2 O6 2.322(5) 2_554
Cd2 O6 2.322(5) 1_655
Cd3 O8 2.210(6) .
Cd3 O8 2.210(6) 2_765
Cd3 O14 2.296(6) .
Cd3 O14 2.296(6) 2_765
Cd3 O12 2.302(6) 1_665
Cd3 O12 2.302(6) 2_655
Cd4 O17 2.180(10) 1_655
Cd4 O16 2.270(7) 1_655
Cd4 O20 2.296(9) .
Cd4 O19 2.393(8) 2_755
Cd4 O10 2.402(6) .
Cd4 O12 2.469(8) 2_755
Cd4 O14 2.494(7) 1_655
Cd4 C45 2.662(12) .
C5 C19 1.421(17) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C76 1.51(3) .
C6 C8 1.50(2) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C17 1.542(17) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 C29 1.48(2) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C25 1.360(17) .
C9 C12 1.449(16) .
C9 H9 0.9300 .
C10 O21 1.356(15) .
C10 C18 1.374(15) .
C10 C16 1.405(17) .
C11 C26 1.33(2) .
C11 C13 1.410(19) .
C11 H11 0.9300 .
C12 C20 1.350(17) .
C12 H12 0.9300 .
C13 C15 1.36(2) .
C13 H13 0.9300 .
C14 C21 1.274(18) .
C14 C15 1.41(2) .
C14 H14 0.9300 .
C15 O21 1.46(2) .
C16 C37 1.407(16) .
C16 H16 0.9300 .
C17 C30 1.553(17) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C43 1.397(16) .
C18 H18 0.9300 .
C19 C31 1.511(15) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C24 1.320(17) .
C20 O18 1.376(14) .
C21 C26 1.44(2) .
C21 H41 0.9300 .
C22 C39 1.339(15) .
C22 C42 1.399(15) .
C22 H22 0.9300 .
C23 C32 1.497(19) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C54 1.368(16) .
C24 H24 0.9300 .
C25 C54 1.367(17) .
C25 C45 1.529(16) .
C26 C28 1.46(2) .
C27 C38 1.370(15) .
C27 C48 1.383(14) .
C27 H27 0.9300 .
C28 O8 1.252(15) .
C28 O17 1.268(18) .
C29 N1 1.508(17) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C33 1.528(16) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C36 1.452(16) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C35 1.519(12) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 N1 1.515(14) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 N1 1.522(12) .
C34 C35 1.522(16) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 N1 1.494(14) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C46 1.371(15) .
C37 H37 0.9300 .
C38 C49 1.379(14) .
C38 H38 0.9300 .
C39 C47 1.368(14) .
C39 H39 0.9300 .
C40 C53 1.333(12) .
C40 C56 1.382(12) .
C40 H40 0.9300 .
C41 O19 1.255(13) .
C41 O12 1.273(12) .
C41 C48 1.485(15) .
C42 O18 1.351(14) .
C42 C51 1.379(14) .
C43 C46 1.384(16) .
C43 H43 0.9300 .
C44 C51 1.331(15) .
C44 C47 1.404(14) .
C44 H44 0.9300 .
C45 O10 1.167(14) .
C45 O20 1.265(16) .
C46 C63 1.498(15) .
C47 C50 1.445(15) .
C48 C55 1.385(14) .
C49 O15 1.361(12) .
C49 C52 1.401(14) .
C50 O14 1.275(12) .
C50 O16 1.292(12) .
C51 H51 0.9300 .
C52 C55 1.366(14) .
C52 H52 0.9300 .
C53 C58 1.398(12) .
C53 O15 1.391(10) .
C54 H54 0.9300 .
C55 H55 0.9300 .
C56 C66 1.396(12) .
C56 H56 0.9300 .
C57 C65 1.384(10) .
C57 C61 1.388(11) .
C57 H57 0.9300 .
C58 C62 1.379(12) .
C58 H58 0.9300 .
C59 C73 1.387(10) .
C59 C71 1.394(10) .
C59 H59 0.9300 .
C60 C69 1.377(11) .
C60 C65 1.406(12) .
C60 H60 0.9300 .
C61 C72 1.397(12) .
C61 H61 0.9300 .
C62 C66 1.372(12) .
C62 H62 0.9300 .
C63 O7 1.224(13) .
C63 O13 1.253(13) .
C64 O2 1.257(10) .
C64 O9 1.275(10) .
C64 C66 1.501(12) .
C65 O3 1.381(9) .
C67 C73 1.381(11) .
C67 C70 1.393(10) .
C67 H67 0.9300 .
C68 O3 1.382(9) .
C68 C70 1.381(10) .
C68 C71 1.381(11) .
C69 C72 1.390(10) .
C69 H69 0.9300 .
C70 H70 0.9300 .
C71 H71 0.9300 .
C72 C74 1.476(11) .
C73 C75 1.499(9) .
C74 O6 1.268(10) .
C74 O4 1.267(9) .
C75 O11 1.249(9) .
C75 O5 1.245(9) .
O19 Cd4 2.393(8) 2_755
O17 Cd4 2.180(10) 1_455
O16 Cd4 2.270(7) 1_455
O14 Cd4 2.494(7) 1_455
O12 Cd3 2.302(6) 1_445
O12 Cd4 2.469(8) 2_755
O6 Cd2 2.322(5) 1_455
O6 Cd1 2.580(5) 1_455
O4 Cd1 2.264(5) 1_455
C76 H76A 0.9601 .
C76 H76B 0.9601 .
C76 H76C 0.9601 .
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
1 -0.007 -0.030 0.494 1308.5 265.5
