#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/30/4503021.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_4503021
loop_
_publ_author_name
'Cui, Jiehu'
'Lu, Zhenzhong'
'Li, Yizhi'
'Guo, Zijian'
'Zheng, Hegen'
_publ_section_title
;
 Five Novel Coordination Polymers Based on a C-Centered Triangular
 Flexible Ligand
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1022
_journal_paper_doi               10.1021/cg201552g
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C47 H42 Cd3 N O18 '
_chemical_formula_sum            'C47 H42 Cd3 N O18'
_chemical_formula_weight         1246.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.132(3)
_cell_length_b                   25.112(5)
_cell_length_c                   19.910(3)
_cell_measurement_reflns_used    6660
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      2.251
_cell_volume                     6024(2)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29712
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         1.394
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         10589
_refine_ls_number_restraints     1274
_refine_ls_restrained_S_all      1.673
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0805P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                6660
_reflns_number_total             10589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201552g_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2yc '
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C47 H42 Cd3 N O18 '
_cod_database_code               4503021
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
C1 C 0.1497(10) 0.7128(5) 0.3974(7) 0.049(3) Uani 1 1 d U
C2 C 0.2187(10) 0.7453(5) 0.3782(7) 0.050(2) Uani 1 1 d U
C3 C 0.3194(10) 0.7633(5) 0.4362(7) 0.058(3) Uani 1 1 d U
H3 H 0.3456 0.7538 0.4882 0.069 Uiso 1 1 calc RU
C4 C 0.3830(10) 0.7951(5) 0.4193(7) 0.058(2) Uani 1 1 d U
H4 H 0.4530 0.8056 0.4599 0.070 Uiso 1 1 calc RU
C5 C 0.3457(10) 0.8119(5) 0.3440(7) 0.051(2) Uani 1 1 d U
C6 C 0.2459(10) 0.7938(5) 0.2854(7) 0.056(2) Uani 1 1 d U
H6 H 0.2188 0.8042 0.2336 0.067 Uiso 1 1 calc RU
C7 C 0.1839(10) 0.7597(5) 0.3029(7) 0.054(3) Uani 1 1 d U
H7 H 0.1169 0.7465 0.2619 0.065 Uiso 1 1 calc RU
C8 C 0.4083(10) 0.8507(5) 0.3215(7) 0.053(2) Uani 1 1 d U
H8 H 0.3999 0.8370 0.2726 0.064 Uiso 1 1 calc RU
C9 C 0.5343(10) 0.8529(5) 0.3820(7) 0.054(2) Uani 1 1 d U
C10 C 0.6044(10) 0.8181(5) 0.3773(7) 0.054(2) Uani 1 1 d U
H10 H 0.5753 0.7945 0.3351 0.065 Uiso 1 1 calc RU
C11 C 0.7139(10) 0.8163(5) 0.4309(7) 0.057(3) Uani 1 1 d U
H11 H 0.7583 0.7917 0.4248 0.068 Uiso 1 1 calc RU
C12 C 0.7607(10) 0.8499(5) 0.4939(7) 0.050(2) Uani 1 1 d U
C13 C 0.6943(11) 0.8858(5) 0.5027(8) 0.066(3) Uani 1 1 d U
H13 H 0.7244 0.9086 0.5459 0.079 Uiso 1 1 calc RU
C14 C 0.5830(11) 0.8874(5) 0.4468(8) 0.065(3) Uani 1 1 d U
H14 H 0.5384 0.9123 0.4520 0.078 Uiso 1 1 calc RU
C15 C 0.8833(10) 0.8500(5) 0.5558(8) 0.053(3) Uani 1 1 d U
C16 C 0.3522(10) 0.9050(5) 0.3015(8) 0.055(2) Uani 1 1 d U
C17 C 0.3399(11) 0.9328(5) 0.2384(8) 0.062(3) Uani 1 1 d U
H17 H 0.3682 0.9187 0.2093 0.074 Uiso 1 1 calc RU
C18 C 0.2850(11) 0.9826(5) 0.2165(8) 0.069(3) Uani 1 1 d U
H18 H 0.2767 1.0009 0.1731 0.083 Uiso 1 1 calc RU
C19 C 0.2438(11) 1.0038(5) 0.2603(8) 0.066(3) Uani 1 1 d U
C20 C 0.2616(11) 0.9761(5) 0.3248(8) 0.065(3) Uani 1 1 d U
H20 H 0.2366 0.9910 0.3555 0.078 Uiso 1 1 calc RU
C21 C 0.3143(10) 0.9273(5) 0.3476(8) 0.058(2) Uani 1 1 d U
H21 H 0.3242 0.9099 0.3920 0.070 Uiso 1 1 calc RU
C22 C 0.1794(13) 1.0566(6) 0.2325(10) 0.074(4) Uani 1 1 d U
C23 C 0.0996(11) 0.5529(5) 0.4088(7) 0.056(3) Uani 1 1 d U
C24 C 0.1582(10) 0.5015(5) 0.4421(7) 0.054(3) Uani 1 1 d U
C25 C 0.1602(11) 0.4803(5) 0.5088(7) 0.062(3) Uani 1 1 d U
H25 H 0.1265 0.4980 0.5319 0.075 Uiso 1 1 calc RU
C26 C 0.2150(11) 0.4317(5) 0.5386(7) 0.060(3) Uani 1 1 d U
H26 H 0.2176 0.4170 0.5824 0.071 Uiso 1 1 calc RU
C27 C 0.2660(10) 0.4046(5) 0.5045(7) 0.056(2) Uani 1 1 d U
C28 C 0.2581(10) 0.4278(5) 0.4382(7) 0.055(2) Uani 1 1 d U
H28 H 0.2893 0.4103 0.4132 0.066 Uiso 1 1 calc RU
C29 C 0.2071(10) 0.4746(5) 0.4094(7) 0.055(3) Uani 1 1 d U
H29 H 0.2053 0.4889 0.3657 0.066 Uiso 1 1 calc RU
C30 C 0.3208(10) 0.3500(5) 0.5388(7) 0.057(2) Uani 1 1 d U
H30 H 0.2856 0.3360 0.5664 0.068 Uiso 1 1 calc RU
C31 C 0.2935(10) 0.3113(5) 0.4728(7) 0.052(2) Uani 1 1 d U
C32 C 0.1883(10) 0.2938(5) 0.4280(7) 0.053(2) Uani 1 1 d U
H32 H 0.1351 0.3050 0.4389 0.063 Uiso 1 1 calc RU
C33 C 0.1591(10) 0.2601(5) 0.3670(7) 0.056(3) Uani 1 1 d U
H33 H 0.0861 0.2483 0.3375 0.068 Uiso 1 1 calc RU
C34 C 0.2341(10) 0.2426(5) 0.3470(7) 0.051(3) Uani 1 1 d U
C35 C 0.3397(10) 0.2596(5) 0.3946(7) 0.057(3) Uani 1 1 d U
H35 H 0.3935 0.2480 0.3845 0.069 Uiso 1 1 calc RU
C36 C 0.3714(11) 0.2934(5) 0.4577(8) 0.061(2) Uani 1 1 d U
H36 H 0.4452 0.3038 0.4894 0.074 Uiso 1 1 calc RU
C37 C 0.2008(10) 0.2095(5) 0.2777(7) 0.052(3) Uani 1 1 d U
C38 C 0.4434(10) 0.3547(5) 0.5998(7) 0.056(2) Uani 1 1 d U
C39 C 0.5101(11) 0.3903(6) 0.5946(9) 0.076(3) Uani 1 1 d U
H39 H 0.4799 0.4145 0.5531 0.091 Uiso 1 1 calc RU
C40 C 0.6284(12) 0.3919(6) 0.6524(8) 0.079(3) Uani 1 1 d U
H40 H 0.6746 0.4158 0.6472 0.094 Uiso 1 1 calc RU
C41 C 0.6703(11) 0.3572(5) 0.7148(8) 0.061(3) Uani 1 1 d U
C42 C 0.6000(12) 0.3200(6) 0.7144(9) 0.086(3) Uani 1 1 d U
H42 H 0.6275 0.2936 0.7528 0.103 Uiso 1 1 calc RU
C43 C 0.4897(12) 0.3210(6) 0.6583(8) 0.081(3) Uani 1 1 d U
H43 H 0.4442 0.2958 0.6618 0.097 Uiso 1 1 calc RU
C44 C 0.7900(11) 0.3580(6) 0.7805(9) 0.060(3) Uani 1 1 d U
C45 C 0.0552(13) 0.6129(7) 0.5814(8) 0.078(4) Uani 1 1 d U
H45 H 0.0459 0.5825 0.5518 0.093 Uiso 1 1 calc RU
C46 C 0.114(2) 0.6543(8) 0.7099(11) 0.136(8) Uani 1 1 d U
H46A H 0.0967 0.6863 0.6792 0.204 Uiso 1 1 calc RU
H46B H 0.1913 0.6546 0.7508 0.204 Uiso 1 1 calc RU
H46C H 0.0694 0.6523 0.7330 0.204 Uiso 1 1 calc RU
C47 C 0.1111(17) 0.5530(8) 0.6937(10) 0.126(7) Uani 1 1 d U
H47A H 0.1064 0.5267 0.6570 0.189 Uiso 1 1 calc RU
H47B H 0.0562 0.5456 0.7070 0.189 Uiso 1 1 calc RU
H47C H 0.1837 0.5519 0.7405 0.189 Uiso 1 1 calc RU
Cd1 Cd -0.00052(7) 0.66191(3) 0.42438(5) 0.0446(3) Uani 1 1 d .
Cd2 Cd 0.0000 0.62482(4) 0.2500 0.0390(3) Uani 1 2 d S
Cd3 Cd 0.11993(7) 0.15913(4) 0.13443(5) 0.0539(3) Uani 1 1 d U
Cd4 Cd 0.0000 0.12547(5) 0.2500 0.0466(3) Uani 1 2 d S
N1 N 0.0912(11) 0.6066(6) 0.6574(7) 0.084(4) Uani 1 1 d .
O1 O 0.1746(8) 0.7054(4) 0.4666(5) 0.068(2) Uani 1 1 d U
O2 O 0.0589(7) 0.6944(3) 0.3410(5) 0.0567(19) Uani 1 1 d U
O3 O 0.9432(7) 0.8198(4) 0.5426(5) 0.072(2) Uani 1 1 d U
O4 O 0.9207(8) 0.8781(4) 0.6147(5) 0.068(2) Uani 1 1 d U
O5 O 0.1280(9) 1.0678(4) 0.2671(7) 0.093(3) Uani 1 1 d U
O6 O 0.1844(10) 1.0810(4) 0.1799(7) 0.097(3) Uani 1 1 d U
O7 O 0.0618(8) 0.5782(4) 0.4452(5) 0.066(2) Uani 1 1 d U
O8 O 0.0938(8) 0.5675(4) 0.3470(5) 0.074(2) Uani 1 1 d U
O9 O 0.2652(8) 0.1987(4) 0.2559(6) 0.077 Uani 1 1 d U
O10 O 0.1016(7) 0.1929(3) 0.2371(5) 0.061(2) Uani 1 1 d U
O11 O 0.8175(8) 0.3363(4) 0.8437(6) 0.077(3) Uani 1 1 d U
O12 O 0.8547(8) 0.3822(4) 0.7643(6) 0.087(3) Uani 1 1 d U
O13 O -0.0463(10) 0.7532(4) 0.4328(6) 0.100(3) Uani 1 1 d U
H13A H -0.0981 0.7540 0.4425 0.150 Uiso 1 1 d RU
H13B H 0.0108 0.7686 0.4697 0.150 Uiso 1 1 d RU
O14 O 0.1923(13) 0.2214(7) 0.0890(8) 0.164(5) Uani 1 1 d U
H14A H 0.2122 0.2488 0.1183 0.246 Uiso 1 1 d RU
H14B H 0.2483 0.2081 0.0899 0.246 Uiso 1 1 d RU
O15 O 0.0969(16) 0.1111(8) 0.0170(10) 0.205(6) Uani 1 1 d U
H15A H 0.0293 0.1030 -0.0149 0.307 Uiso 1 1 d RU
H15B H 0.1196 0.1313 -0.0059 0.307 Uiso 1 1 d RU
O16 O 0.0336(8) 0.6556(4) 0.5482(5) 0.071(2) Uani 1 1 d U
O17 O 0.465(2) 0.9124(13) 0.6060(12) 0.309(15) Uani 1 1 d .
H17A H 0.5227 0.9159 0.6035 0.464 Uiso 0.50 1 d PRU
H17B H 0.4279 0.9412 0.5919 0.464 Uiso 0.50 1 d PRU
O18 O 0.044(2) 0.060(2) 0.913(2) 0.30(3) Uani 0.50 1 d P
H18A H 0.0234 0.0312 0.8872 0.452 Uiso 0.50 1 d PRU
H18B H 0.1092 0.0567 0.9526 0.452 Uiso 0.50 1 d PRU
O19 O 0.518(3) 0.441(2) 0.412(2) 0.31(3) Uani 0.50 1 d P
H19A H 0.5021 0.4141 0.3809 0.459 Uiso 0.50 1 d PRU
H19B H 0.5711 0.4580 0.4140 0.459 Uiso 0.50 1 d PRU
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'
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'
O O 0.0106 0.0060 '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
O1 C1 O2 119.6(11) . .
O1 C1 C2 122.0(11) . .
O2 C1 C2 118.3(11) . .
O1 C1 Cd1 61.1(6) . .
O2 C1 Cd1 58.6(6) . .
C2 C1 Cd1 172.5(9) . .
C3 C2 C7 117.6(12) . .
C3 C2 C1 120.5(11) . .
C7 C2 C1 121.9(11) . .
C2 C3 C4 121.1(12) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C5 C4 C3 121.5(12) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C6 C5 C4 118.1(12) . .
C6 C5 C8 117.5(11) . .
C4 C5 C8 124.4(11) . .
C5 C6 C7 119.9(12) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C2 C7 C6 121.8(12) . .
C2 C7 H7 119.1 . .
C6 C7 H7 119.1 . .
C16 C8 C5 110.3(10) . .
C16 C8 C9 113.7(10) . .
C5 C8 C9 113.7(10) . .
C16 C8 H8 106.1 . .
C5 C8 H8 106.1 . .
C9 C8 H8 106.1 . .
C10 C9 C14 115.9(12) . .
C10 C9 C8 120.6(11) . .
C14 C9 C8 123.4(11) . .
C11 C10 C9 123.0(12) . .
C11 C10 H10 118.5 . .
C9 C10 H10 118.5 . .
C10 C11 C12 120.8(12) . .
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 . .
C11 C12 C13 119.2(12) . .
C11 C12 C15 123.4(11) . .
C13 C12 C15 117.4(11) . .
C14 C13 C12 118.9(12) . .
C14 C13 H13 120.6 . .
C12 C13 H13 120.6 . .
C13 C14 C9 122.1(12) . .
C13 C14 H14 118.9 . .
C9 C14 H14 118.9 . .
O4 C15 O3 123.0(12) . .
O4 C15 C12 121.2(12) . .
O3 C15 C12 115.8(12) . .
C17 C16 C21 119.3(12) . .
C17 C16 C8 119.9(11) . .
C21 C16 C8 120.8(11) . .
C16 C17 C18 121.4(13) . .
C16 C17 H17 119.3 . .
C18 C17 H17 119.3 . .
C19 C18 C17 119.2(13) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 C20 117.8(12) . .
C18 C19 C22 117.9(14) . .
C20 C19 C22 124.2(14) . .
C21 C20 C19 124.4(13) . .
C21 C20 H20 117.8 . .
C19 C20 H20 117.8 . .
C20 C21 C16 117.7(13) . .
C20 C21 H21 121.1 . .
C16 C21 H21 121.1 . .
O6 C22 O5 130.4(14) . .
O6 C22 C19 116.3(15) . .
O5 C22 C19 113.3(15) . .
O8 C23 O7 125.8(12) . .
O8 C23 C24 115.4(12) . .
O7 C23 C24 118.8(11) . .
C29 C24 C25 120.0(11) . .
C29 C24 C23 121.6(11) . .
C25 C24 C23 118.4(12) . .
C26 C25 C24 117.3(12) . .
C26 C25 H25 121.3 . .
C24 C25 H25 121.3 . .
C25 C26 C27 122.0(12) . .
C25 C26 H26 119.0 . .
C27 C26 H26 119.0 . .
C28 C27 C26 116.8(11) . .
C28 C27 C30 124.2(12) . .
C26 C27 C30 118.9(11) . .
C29 C28 C27 122.0(12) . .
C29 C28 H28 119.0 . .
C27 C28 H28 119.0 . .
C24 C29 C28 121.9(12) . .
C24 C29 H29 119.1 . .
C28 C29 H29 119.1 . .
C38 C30 C31 114.4(11) . .
C38 C30 C27 112.6(11) . .
C31 C30 C27 110.2(10) . .
C38 C30 H30 106.3 . .
C31 C30 H30 106.3 . .
C27 C30 H30 106.3 . .
C36 C31 C32 119.2(12) . .
C36 C31 C30 122.3(11) . .
C32 C31 C30 118.5(11) . .
C33 C32 C31 120.7(12) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C32 C33 C34 122.4(12) . .
C32 C33 H33 118.8 . .
C34 C33 H33 118.8 . .
C35 C34 C33 115.3(11) . .
C35 C34 C37 122.4(12) . .
C33 C34 C37 122.3(11) . .
C34 C35 C36 123.2(13) . .
C34 C35 H35 118.4 . .
C36 C35 H35 118.4 . .
C31 C36 C35 119.2(12) . .
C31 C36 H36 120.4 . .
C35 C36 H36 120.4 . .
O9 C37 O10 118.6(12) . .
O9 C37 C34 121.8(11) . .
O10 C37 C34 119.5(11) . .
C43 C38 C39 117.1(13) . .
C43 C38 C30 119.7(12) . .
C39 C38 C30 123.1(12) . .
C38 C39 C40 121.4(13) . .
C38 C39 H39 119.3 . .
C40 C39 H39 119.3 . .
C41 C40 C39 118.2(13) . .
C41 C40 H40 120.9 . .
C39 C40 H40 120.9 . .
C42 C41 C40 117.6(13) . .
C42 C41 C44 120.0(13) . .
C40 C41 C44 122.4(13) . .
C43 C42 C41 120.7(14) . .
C43 C42 H42 119.7 . .
C41 C42 H42 119.7 . .
C38 C43 C42 124.6(15) . .
C38 C43 H43 117.7 . .
C42 C43 H43 117.7 . .
O11 C44 O12 125.8(13) . .
O11 C44 C41 119.6(13) . .
O12 C44 C41 114.6(13) . .
O16 C45 N1 124.3(15) . .
O16 C45 H45 117.8 . .
N1 C45 H45 117.8 . .
N1 C46 H46A 109.5 . .
N1 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
N1 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N1 C47 H47A 109.5 . .
N1 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N1 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O11 Cd1 O7 110.5(4) 4_465 .
O11 Cd1 O16 107.4(4) 4_465 .
O7 Cd1 O16 83.8(3) . .
O11 Cd1 O2 100.9(3) 4_465 .
O7 Cd1 O2 101.8(3) . .
O16 Cd1 O2 147.2(3) . .
O11 Cd1 O13 77.2(4) 4_465 .
O7 Cd1 O13 167.5(3) . .
O16 Cd1 O13 84.4(4) . .
O2 Cd1 O13 85.8(3) . .
O11 Cd1 O1 146.6(3) 4_465 .
O7 Cd1 O1 97.3(3) . .
O16 Cd1 O1 93.2(3) . .
O2 Cd1 O1 54.1(3) . .
O13 Cd1 O1 79.0(4) . .
O11 Cd1 C1 124.8(4) 4_465 .
O7 Cd1 C1 101.7(4) . .
O16 Cd1 C1 119.8(4) . .
O2 Cd1 C1 27.4(3) . .
O13 Cd1 C1 80.5(4) . .
O1 Cd1 C1 26.8(3) . .
O8 Cd2 O8 98.7(5) 2 .
O8 Cd2 O12 90.5(4) 2 3_666
O8 Cd2 O12 83.6(4) . 3_666
O8 Cd2 O12 83.6(4) 2 4_465
O8 Cd2 O12 90.5(4) . 4_465
O12 Cd2 O12 170.9(6) 3_666 4_465
O8 Cd2 O2 166.7(3) 2 .
O8 Cd2 O2 90.1(3) . .
O12 Cd2 O2 100.4(3) 3_666 .
O12 Cd2 O2 86.4(4) 4_465 .
O8 Cd2 O2 90.1(3) 2 2
O8 Cd2 O2 166.7(3) . 2
O12 Cd2 O2 86.4(4) 3_666 2
O12 Cd2 O2 100.4(3) 4_465 2
O2 Cd2 O2 83.2(4) . 2
O6 Cd3 O3 126.9(4) 1_545 4_465
O6 Cd3 O14 127.5(5) 1_545 .
O3 Cd3 O14 93.1(5) 4_465 .
O6 Cd3 O10 100.2(4) 1_545 .
O3 Cd3 O10 92.4(3) 4_465 .
O14 Cd3 O10 111.8(5) . .
O6 Cd3 O9 90.1(4) 1_545 .
O3 Cd3 O9 135.6(4) 4_465 .
O14 Cd3 O9 78.1(4) . .
O10 Cd3 O9 53.4(3) . .
O6 Cd3 O15 76.9(6) 1_545 .
O3 Cd3 O15 78.9(5) 4_465 .
O14 Cd3 O15 80.0(6) . .
O10 Cd3 O15 165.9(5) . .
O9 Cd3 O15 139.6(5) . .
O5 Cd4 O5 97.7(6) 2_545 1_545
O5 Cd4 O10 165.9(4) 2_545 .
O5 Cd4 O10 89.5(4) 1_545 .
O5 Cd4 O10 89.5(4) 2_545 2
O5 Cd4 O10 165.9(4) 1_545 2
O10 Cd4 O10 86.2(4) . 2
O5 Cd4 O4 86.3(4) 2_545 4_465
O5 Cd4 O4 90.7(4) 1_545 4_465
O10 Cd4 O4 81.4(3) . 4_465
O10 Cd4 O4 101.9(3) 2 4_465
O5 Cd4 O4 90.7(4) 2_545 3_666
O5 Cd4 O4 86.3(4) 1_545 3_666
O10 Cd4 O4 101.9(3) . 3_666
O10 Cd4 O4 81.4(3) 2 3_666
O4 Cd4 O4 175.5(4) 4_465 3_666
C45 N1 C47 121.6(16) . .
C45 N1 C46 120.6(15) . .
C47 N1 C46 117.8(13) . .
C1 O1 Cd1 92.1(7) . .
C1 O2 Cd2 138.0(8) . .
C1 O2 Cd1 94.1(7) . .
Cd2 O2 Cd1 100.0(3) . .
C15 O3 Cd3 105.6(8) . 4_666
C15 O4 Cd4 142.5(9) . 3_666
C22 O5 Cd4 136.1(10) . 1_565
C22 O6 Cd3 127.2(10) . 1_565
C23 O7 Cd1 127.4(8) . .
C23 O8 Cd2 139.0(9) . .
C37 O9 Cd3 92.6(7) . .
C37 O10 Cd4 135.3(8) . .
C37 O10 Cd3 94.9(7) . .
Cd4 O10 Cd3 100.9(3) . .
C44 O11 Cd1 111.1(9) . 4_666
C44 O12 Cd2 146.1(10) . 3_666
Cd1 O13 H13A 109.6 . .
Cd1 O13 H13B 109.1 . .
H13A O13 H13B 109.5 . .
Cd3 O14 H14A 109.7 . .
Cd3 O14 H14B 109.0 . .
H14A O14 H14B 109.5 . .
Cd3 O15 H15A 111.2 . .
Cd3 O15 H15B 108.3 . .
H15A O15 H15B 109.5 . .
C45 O16 Cd1 120.5(9) . .
H17A O17 H17B 109.5 . .
H18A O18 H18B 109.5 . .
H19A O19 H19B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.243(14) .
C1 O2 1.272(13) .
C1 C2 1.467(16) .
C1 Cd1 2.760(12) .
C2 C3 1.358(16) .
C2 C7 1.361(16) .
C3 C4 1.370(16) .
C3 H3 0.9300 .
C4 C5 1.371(16) .
C4 H4 0.9300 .
C5 C6 1.355(16) .
C5 C8 1.531(17) .
C6 C7 1.393(16) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C16 1.522(16) .
C8 C9 1.544(17) .
C8 H8 0.9800 .
C9 C10 1.360(16) .
C9 C14 1.400(17) .
C10 C11 1.346(16) .
C10 H10 0.9300 .
C11 C12 1.362(17) .
C11 H11 0.9300 .
C12 C13 1.380(17) .
C12 C15 1.513(17) .
C13 C14 1.373(17) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O4 1.228(14) .
C15 O3 1.261(14) .
C16 C17 1.366(17) .
C16 C21 1.399(16) .
C17 C18 1.415(17) .
C17 H17 0.9300 .
C18 C19 1.384(18) .
C18 H18 0.9300 .
C19 C20 1.364(18) .
C19 C22 1.538(19) .
C20 C21 1.380(17) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 O6 1.246(18) .
C22 O5 1.266(17) .
C23 O8 1.246(14) .
C23 O7 1.273(14) .
C23 C24 1.489(16) .
C24 C29 1.351(16) .
C24 C25 1.417(16) .
C25 C26 1.400(16) .
C25 H25 0.9300 .
C26 C27 1.398(17) .
C26 H26 0.9300 .
C27 C28 1.393(16) .
C27 C30 1.547(17) .
C28 C29 1.340(16) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C38 1.513(17) .
C30 C31 1.513(17) .
C30 H30 0.9800 .
C31 C36 1.360(17) .
C31 C32 1.346(16) .
C32 C33 1.357(16) .
C32 H32 0.9300 .
C33 C34 1.384(16) .
C33 H33 0.9300 .
C34 C35 1.352(16) .
C34 C37 1.461(17) .
C35 C36 1.382(17) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 O9 1.227(13) .
C37 O10 1.267(14) .
C38 C43 1.306(17) .
C38 C39 1.342(18) .
C39 C40 1.453(18) .
C39 H39 0.9300 .
C40 C41 1.373(18) .
C40 H40 0.9300 .
C41 C42 1.362(19) .
C41 C44 1.503(18) .
C42 C43 1.363(18) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 O11 1.232(16) .
C44 O12 1.272(16) .
C45 O16 1.213(17) .
C45 N1 1.330(17) .
C45 H45 0.9300 .
C46 N1 1.51(2) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 N1 1.48(2) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
Cd1 O11 2.209(9) 4_465
Cd1 O7 2.232(9) .
Cd1 O16 2.257(9) .
Cd1 O2 2.362(8) .
Cd1 O13 2.410(10) .
Cd1 O1 2.418(9) .
Cd2 O8 2.210(9) 2
Cd2 O8 2.210(9) .
Cd2 O12 2.223(10) 3_666
Cd2 O12 2.223(10) 4_465
Cd2 O2 2.335(8) .
Cd2 O2 2.335(8) 2
Cd3 O6 2.154(10) 1_545
Cd3 O3 2.256(9) 4_465
Cd3 O14 2.296(13) .
Cd3 O10 2.349(8) .
Cd3 O9 2.421(9) .
Cd3 O15 2.496(17) .
Cd4 O5 2.201(9) 2_545
Cd4 O5 2.201(9) 1_545
Cd4 O10 2.319(8) .
Cd4 O10 2.319(8) 2
Cd4 O4 2.316(9) 4_465
Cd4 O4 2.316(9) 3_666
O3 Cd3 2.256(9) 4_666
O4 Cd4 2.316(9) 3_666
O5 Cd4 2.201(9) 1_565
O6 Cd3 2.154(10) 1_565
O11 Cd1 2.209(9) 4_666
O12 Cd2 2.223(10) 3_666
O13 H13A 0.8498 .
O13 H13B 0.8500 .
O14 H14A 0.8502 .
O14 H14B 0.8500 .
O15 H15A 0.8500 .
O15 H15B 0.8500 .
O17 H17A 0.8501 .
O17 H17B 0.8498 .
O18 H18A 0.8500 .
O18 H18B 0.8500 .
O19 H19A 0.8502 .
O19 H19B 0.8499 .
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
O1 C1 C2 C3 7.9(19) . .
O2 C1 C2 C3 -176.1(12) . .
Cd1 C1 C2 C3 120(6) . .
O1 C1 C2 C7 -170.4(12) . .
O2 C1 C2 C7 5.5(18) . .
Cd1 C1 C2 C7 -58(7) . .
C7 C2 C3 C4 0.5(19) . .
C1 C2 C3 C4 -177.9(11) . .
C2 C3 C4 C5 3(2) . .
C3 C4 C5 C6 -3.4(19) . .
C3 C4 C5 C8 175.3(12) . .
C4 C5 C6 C7 0.7(19) . .
C8 C5 C6 C7 -178.0(11) . .
C3 C2 C7 C6 -3.2(19) . .
C1 C2 C7 C6 175.2(11) . .
C5 C6 C7 C2 2.6(19) . .
C6 C5 C8 C16 72.4(14) . .
C4 C5 C8 C16 -106.2(14) . .
C6 C5 C8 C9 -158.4(11) . .
C4 C5 C8 C9 22.9(17) . .
C16 C8 C9 C10 -145.6(12) . .
C5 C8 C9 C10 87.1(14) . .
C16 C8 C9 C14 38.5(17) . .
C5 C8 C9 C14 -88.8(15) . .
C14 C9 C10 C11 0(2) . .
C8 C9 C10 C11 -176.1(12) . .
C9 C10 C11 C12 0(2) . .
C10 C11 C12 C13 1(2) . .
C10 C11 C12 C15 -179.6(12) . .
C11 C12 C13 C14 -1(2) . .
C15 C12 C13 C14 178.8(12) . .
C12 C13 C14 C9 2(2) . .
C10 C9 C14 C13 -1(2) . .
C8 C9 C14 C13 175.2(13) . .
C11 C12 C15 O4 -174.5(12) . .
C13 C12 C15 O4 5.4(18) . .
C11 C12 C15 O3 5.8(18) . .
C13 C12 C15 O3 -174.3(12) . .
C5 C8 C16 C17 -138.1(12) . .
C9 C8 C16 C17 92.8(15) . .
C5 C8 C16 C21 42.8(16) . .
C9 C8 C16 C21 -86.3(15) . .
C21 C16 C17 C18 -3(2) . .
C8 C16 C17 C18 177.9(12) . .
C16 C17 C18 C19 1(2) . .
C17 C18 C19 C20 2(2) . .
C17 C18 C19 C22 -177.0(13) . .
C18 C19 C20 C21 -3(2) . .
C22 C19 C20 C21 176.4(13) . .
C19 C20 C21 C16 0(2) . .
C17 C16 C21 C20 2.5(19) . .
C8 C16 C21 C20 -178.3(12) . .
C18 C19 C22 O6 -11(2) . .
C20 C19 C22 O6 169.6(15) . .
C18 C19 C22 O5 167.9(13) . .
C20 C19 C22 O5 -11(2) . .
O8 C23 C24 C29 3.7(19) . .
O7 C23 C24 C29 -175.2(12) . .
O8 C23 C24 C25 -175.1(12) . .
O7 C23 C24 C25 6.0(19) . .
C29 C24 C25 C26 0.6(19) . .
C23 C24 C25 C26 179.5(12) . .
C24 C25 C26 C27 0(2) . .
C25 C26 C27 C28 -1.1(19) . .
C25 C26 C27 C30 -177.6(12) . .
C26 C27 C28 C29 1.8(19) . .
C30 C27 C28 C29 178.1(12) . .
C25 C24 C29 C28 0(2) . .
C23 C24 C29 C28 -178.7(12) . .
C27 C28 C29 C24 -1(2) . .
C28 C27 C30 C38 90.2(15) . .
C26 C27 C30 C38 -93.5(14) . .
C28 C27 C30 C31 -38.8(17) . .
C26 C27 C30 C31 137.4(12) . .
C38 C30 C31 C36 -16.8(18) . .
C27 C30 C31 C36 111.2(13) . .
C38 C30 C31 C32 162.9(12) . .
C27 C30 C31 C32 -69.1(15) . .
C36 C31 C32 C33 -1.9(19) . .
C30 C31 C32 C33 178.4(11) . .
C31 C32 C33 C34 -1.0(19) . .
C32 C33 C34 C35 2.8(18) . .
C32 C33 C34 C37 -175.3(12) . .
C33 C34 C35 C36 -1.9(19) . .
C37 C34 C35 C36 176.2(12) . .
C32 C31 C36 C35 2.7(19) . .
C30 C31 C36 C35 -177.6(11) . .
C34 C35 C36 C31 -1(2) . .
C35 C34 C37 O9 -6(2) . .
C33 C34 C37 O9 172.4(12) . .
C35 C34 C37 O10 177.1(12) . .
C33 C34 C37 O10 -4.9(19) . .
C31 C30 C38 C43 -85.1(17) . .
C27 C30 C38 C43 148.1(14) . .
C31 C30 C38 C39 90.5(17) . .
C27 C30 C38 C39 -36.3(19) . .
C43 C38 C39 C40 -1(2) . .
C30 C38 C39 C40 -176.9(14) . .
C38 C39 C40 C41 -3(2) . .
C39 C40 C41 C42 6(2) . .
C39 C40 C41 C44 -175.9(14) . .
C40 C41 C42 C43 -7(3) . .
C44 C41 C42 C43 175.4(15) . .
C39 C38 C43 C42 1(3) . .
C30 C38 C43 C42 176.8(15) . .
C41 C42 C43 C38 3(3) . .
C42 C41 C44 O11 -21(2) . .
C40 C41 C44 O11 161.5(14) . .
C42 C41 C44 O12 159.4(14) . .
C40 C41 C44 O12 -18(2) . .
O1 C1 Cd1 O11 151.6(7) . 4_465
O2 C1 Cd1 O11 -32.3(9) . 4_465
C2 C1 Cd1 O11 35(7) . 4_465
O1 C1 Cd1 O7 -83.0(8) . .
O2 C1 Cd1 O7 93.1(7) . .
C2 C1 Cd1 O7 161(7) . .
O1 C1 Cd1 O16 6.6(9) . .
O2 C1 Cd1 O16 -177.3(6) . .
C2 C1 Cd1 O16 -110(7) . .
O1 C1 Cd1 O2 -176.1(12) . .
C2 C1 Cd1 O2 67(6) . .
O1 C1 Cd1 O13 84.5(8) . .
O2 C1 Cd1 O13 -99.4(7) . .
C2 C1 Cd1 O13 -32(7) . .
O2 C1 Cd1 O1 176.1(12) . .
C2 C1 Cd1 O1 -117(7) . .
O16 C45 N1 C47 177.1(16) . .
O16 C45 N1 C46 -3(3) . .
O2 C1 O1 Cd1 -3.8(12) . .
C2 C1 O1 Cd1 172.1(10) . .
O11 Cd1 O1 C1 -45.3(11) 4_465 .
O7 Cd1 O1 C1 101.5(8) . .
O16 Cd1 O1 C1 -174.3(8) . .
O2 Cd1 O1 C1 2.2(7) . .
O13 Cd1 O1 C1 -90.6(8) . .
O1 C1 O2 Cd2 -106.0(13) . .
C2 C1 O2 Cd2 78.0(15) . .
Cd1 C1 O2 Cd2 -109.9(10) . .
O1 C1 O2 Cd1 3.9(12) . .
C2 C1 O2 Cd1 -172.2(10) . .
O8 Cd2 O2 C1 -175.5(13) 2 .
O8 Cd2 O2 C1 52.9(12) . .
O12 Cd2 O2 C1 -30.6(12) 3_666 .
O12 Cd2 O2 C1 143.4(12) 4_465 .
O2 Cd2 O2 C1 -115.6(12) 2 .
O8 Cd2 O2 Cd1 76.8(14) 2 .
O8 Cd2 O2 Cd1 -54.8(4) . .
O12 Cd2 O2 Cd1 -138.3(4) 3_666 .
O12 Cd2 O2 Cd1 35.7(4) 4_465 .
O2 Cd2 O2 Cd1 136.7(4) 2 .
O11 Cd1 O2 C1 153.4(7) 4_465 .
O7 Cd1 O2 C1 -92.7(7) . .
O16 Cd1 O2 C1 4.3(10) . .
O13 Cd1 O2 C1 77.3(7) . .
O1 Cd1 O2 C1 -2.2(7) . .
O11 Cd1 O2 Cd2 -66.2(4) 4_465 .
O7 Cd1 O2 Cd2 47.6(4) . .
O16 Cd1 O2 Cd2 144.6(5) . .
O13 Cd1 O2 Cd2 -142.4(4) . .
O1 Cd1 O2 Cd2 138.1(5) . .
C1 Cd1 O2 Cd2 140.3(8) . .
O4 C15 O3 Cd3 -9.2(15) . 4_666
C12 C15 O3 Cd3 170.5(8) . 4_666
O3 C15 O4 Cd4 -69(2) . 3_666
C12 C15 O4 Cd4 111.3(14) . 3_666
O6 C22 O5 Cd4 11(3) . 1_565
C19 C22 O5 Cd4 -167.7(10) . 1_565
O5 C22 O6 Cd3 8(3) . 1_565
C19 C22 O6 Cd3 -173.3(9) . 1_565
O8 C23 O7 Cd1 -11(2) . .
C24 C23 O7 Cd1 167.6(8) . .
O11 Cd1 O7 C23 94.5(11) 4_465 .
O16 Cd1 O7 C23 -159.2(11) . .
O2 Cd1 O7 C23 -12.0(11) . .
O13 Cd1 O7 C23 -138.9(17) . .
O1 Cd1 O7 C23 -66.7(11) . .
C1 Cd1 O7 C23 -40.0(11) . .
O7 C23 O8 Cd2 -17(2) . .
C24 C23 O8 Cd2 164.2(10) . .
O8 Cd2 O8 C23 -113.3(15) 2 .
O12 Cd2 O8 C23 157.1(15) 3_666 .
O12 Cd2 O8 C23 -29.8(15) 4_465 .
O2 Cd2 O8 C23 56.7(15) . .
O2 Cd2 O8 C23 115.9(17) 2 .
O10 C37 O9 Cd3 6.3(13) . .
C34 C37 O9 Cd3 -171.1(11) . .
O6 Cd3 O9 C37 -106.4(9) 1_545 .
O3 Cd3 O9 C37 43.1(10) 4_465 .
O14 Cd3 O9 C37 125.2(9) . .
O10 Cd3 O9 C37 -3.7(7) . .
O15 Cd3 O9 C37 -176.0(10) . .
O9 C37 O10 Cd4 104.5(14) . .
C34 C37 O10 Cd4 -78.1(15) . .
O9 C37 O10 Cd3 -6.5(13) . .
C34 C37 O10 Cd3 171.0(10) . .
O5 Cd4 O10 C37 -174.0(15) 2_545 .
O5 Cd4 O10 C37 -53.2(12) 1_545 .
O10 Cd4 O10 C37 113.4(12) 2 .
O4 Cd4 O10 C37 -144.0(12) 4_465 .
O4 Cd4 O10 C37 33.0(12) 3_666 .
O5 Cd4 O10 Cd3 -65.4(15) 2_545 .
O5 Cd4 O10 Cd3 55.4(4) 1_545 .
O10 Cd4 O10 Cd3 -138.0(5) 2 .
O4 Cd4 O10 Cd3 -35.4(3) 4_465 .
O4 Cd4 O10 Cd3 141.6(3) 3_666 .
O6 Cd3 O10 C37 86.0(8) 1_545 .
O3 Cd3 O10 C37 -145.8(8) 4_465 .
O14 Cd3 O10 C37 -51.5(9) . .
O9 Cd3 O10 C37 3.6(7) . .
O15 Cd3 O10 C37 163(2) . .
O6 Cd3 O10 Cd4 -52.0(4) 1_545 .
O3 Cd3 O10 Cd4 76.2(4) 4_465 .
O14 Cd3 O10 Cd4 170.4(5) . .
O9 Cd3 O10 Cd4 -134.5(5) . .
O15 Cd3 O10 Cd4 25(2) . .
O12 C44 O11 Cd1 -5.1(18) . 4_666
C41 C44 O11 Cd1 175.1(9) . 4_666
O11 C44 O12 Cd2 62(2) . 3_666
C41 C44 O12 Cd2 -117.7(15) . 3_666
N1 C45 O16 Cd1 170.2(11) . .
O11 Cd1 O16 C45 98.9(12) 4_465 .
O7 Cd1 O16 C45 -10.7(12) . .
O2 Cd1 O16 C45 -112.9(12) . .
O13 Cd1 O16 C45 173.7(12) . .
O1 Cd1 O16 C45 -107.7(12) . .
C1 Cd1 O16 C45 -110.7(12) . .
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 -0.009 -0.002 -0.008 1937 3341 ' '
