#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:49:32 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179675 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/27/4512710.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_4512710
loop_
_publ_author_name
'Wang, Zhong-Jie'
'Qin, Ling'
'Zhang, Xin'
'Chen, Jin-Xi'
'Zheng, He-Gen'
_publ_section_title
;
 Syntheses, Characterizations, Luminescent Properties, and Controlling
 Interpenetration of Five Metal--Organic Frameworks Based on
 Bis(4-(pyridine-4-yl)phenyl)amine
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1303
_journal_paper_doi               10.1021/cg501708b
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C52 H42 Cd3 N5 O14'
_chemical_formula_weight         1298.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.7865(19)
_cell_length_b                   16.716(3)
_cell_length_c                   52.892(8)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.31
_cell_volume                     10421(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0872
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            72072
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5160
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_platon_squeeze_details          ' '
_refine_diff_density_max         1.385
_refine_diff_density_min         -1.633
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         9109
_refine_ls_number_restraints     1018
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0366P)²+160.4858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                8036
_reflns_number_total             9109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501708b_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4512709--4512713.cif.'
_cod_original_sg_symbol_H-M      'Pbcn  '
_cod_database_code               4512710
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, 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
_atom_site_disorder_group
C1 C 0.8123(3) 0.4367(2) 0.85722(7) 0.0323(8) Uani 1 1 d U .
C2 C 0.7720(3) 0.5039(2) 0.87345(7) 0.0308(8) Uani 1 1 d U .
C3 C 0.6967(4) 0.5594(2) 0.86376(8) 0.0374(8) Uani 1 1 d U .
H3 H 0.6692 0.5533 0.8474 0.045 Uiso 1 1 calc R .
C4 C 0.6622(4) 0.6233(2) 0.87801(8) 0.0367(8) Uani 1 1 d U .
H4 H 0.6092 0.6592 0.8716 0.044 Uiso 1 1 calc R .
C5 C 0.7069(4) 0.6342(2) 0.90208(7) 0.0335(8) Uani 1 1 d U .
C6 C 0.7817(4) 0.5796(3) 0.91162(8) 0.0400(8) Uani 1 1 d U .
H6 H 0.8110 0.5870 0.9278 0.048 Uiso 1 1 calc R .
C7 C 0.8148(4) 0.5135(3) 0.89765(8) 0.0375(8) Uani 1 1 d U .
H7 H 0.8648 0.4762 0.9044 0.045 Uiso 1 1 calc R .
C8 C 0.6707(4) 0.7043(2) 0.91750(8) 0.0365(9) Uani 1 1 d U .
C9 C 1.0597(3) 0.2075(2) 0.82965(7) 0.0309(8) Uani 1 1 d U .
C10 C 1.1398(3) 0.1385(2) 0.83320(7) 0.0306(8) Uani 1 1 d U .
C11 C 1.1454(4) 0.0989(2) 0.85579(8) 0.0353(8) Uani 1 1 d U .
H11 H 1.0995 0.1147 0.8692 0.042 Uiso 1 1 calc R .
C12 C 1.2191(4) 0.0354(2) 0.85875(8) 0.0367(8) Uani 1 1 d U .
H12 H 1.2211 0.0086 0.8742 0.044 Uiso 1 1 calc R .
C13 C 1.2896(3) 0.0106(2) 0.83957(7) 0.0319(8) Uani 1 1 d U .
C14 C 1.2808(4) 0.0488(2) 0.81639(8) 0.0355(8) Uani 1 1 d U .
H14 H 1.3259 0.0321 0.8030 0.043 Uiso 1 1 calc R .
C15 C 1.2061(4) 0.1111(2) 0.81303(8) 0.0368(8) Uani 1 1 d U .
H15 H 1.1996 0.1351 0.7972 0.044 Uiso 1 1 calc R .
C16 C 1.3728(4) -0.0586(2) 0.84315(8) 0.0329(9) Uani 1 1 d U .
C17 C 0.8694(5) 0.3135(4) 0.76371(10) 0.0673(10) Uani 1 1 d U .
H17 H 0.9227 0.2733 0.7663 0.081 Uiso 1 1 calc R .
C18 C 0.8157(5) 0.3157(4) 0.74012(10) 0.0655(9) Uani 1 1 d U .
H18 H 0.8361 0.2796 0.7275 0.079 Uiso 1 1 calc R .
C19 C 0.7336(4) 0.3708(3) 0.73570(9) 0.0549(8) Uani 1 1 d U .
C20 C 0.7159(5) 0.4243(4) 0.75467(9) 0.0650(9) Uani 1 1 d U .
H20 H 0.6640 0.4658 0.7526 0.078 Uiso 1 1 calc R .
C21 C 0.7758(5) 0.4165(4) 0.77697(10) 0.0674(10) Uani 1 1 d U .
H21 H 0.7604 0.4538 0.7896 0.081 Uiso 1 1 calc R .
C22 C 0.6677(4) 0.3739(3) 0.71185(9) 0.0552(8) Uani 1 1 d U .
C23 C 0.6998(4) 0.3286(3) 0.69103(8) 0.0513(8) Uani 1 1 d U .
H23 H 0.7634 0.2959 0.6923 0.062 Uiso 1 1 calc R .
C24 C 0.6410(4) 0.3303(3) 0.66847(8) 0.0507(8) Uani 1 1 d U .
H24 H 0.6656 0.2995 0.6549 0.061 Uiso 1 1 calc R .
C25 C 0.5456(4) 0.3776(3) 0.66608(9) 0.0522(8) Uani 1 1 d U .
C26 C 0.5136(4) 0.4237(3) 0.68690(9) 0.0552(9) Uani 1 1 d U .
H26 H 0.4506 0.4570 0.6857 0.066 Uiso 1 1 calc R .
C27 C 0.5736(4) 0.4207(4) 0.70917(9) 0.0577(9) Uani 1 1 d U .
H27 H 0.5493 0.4514 0.7228 0.069 Uiso 1 1 calc R .
C28 C 0.5000(4) 0.3602(3) 0.61961(9) 0.0529(8) Uani 1 1 d U .
C29 C 0.4065(4) 0.3423(4) 0.60447(9) 0.0570(9) Uani 1 1 d U .
H29 H 0.3340 0.3454 0.6113 0.068 Uiso 1 1 calc R .
C30 C 0.4192(4) 0.3206(4) 0.58000(9) 0.0606(9) Uani 1 1 d U .
H30 H 0.3552 0.3102 0.5703 0.073 Uiso 1 1 calc R .
C31 C 0.5271(4) 0.3135(4) 0.56897(9) 0.0596(8) Uani 1 1 d U .
C32 C 0.6188(4) 0.3320(3) 0.58468(9) 0.0569(9) Uani 1 1 d U .
H32 H 0.6916 0.3292 0.5780 0.068 Uiso 1 1 calc R .
C33 C 0.6066(4) 0.3540(3) 0.60928(9) 0.0542(8) Uani 1 1 d U .
H33 H 0.6703 0.3647 0.6191 0.065 Uiso 1 1 calc R .
C34 C 0.4648(5) 0.2530(4) 0.50224(11) 0.0753(11) Uani 1 1 d U 1
H34B H 0.4007 0.2475 0.4921 0.090 Uiso 1 1 calc R 1
C35 C 0.4490(5) 0.2816(4) 0.52638(10) 0.0731(9) Uani 1 1 d U 1
H35B H 0.3774 0.2979 0.5317 0.088 Uiso 1 1 calc R 1
C36 C 0.5405(4) 0.2861(4) 0.54263(9) 0.0598(8) Uani 1 1 d U .
C37 C 0.6394(5) 0.2700(4) 0.53193(10) 0.0675(9) Uani 1 1 d U .
H37 H 0.7063 0.2786 0.5408 0.081 Uiso 1 1 calc R .
C38 C 0.6436(5) 0.2403(4) 0.50736(10) 0.0683(10) Uani 1 1 d U .
H38 H 0.7145 0.2242 0.5016 0.082 Uiso 1 1 calc R .
C39 C 0.1385(4) 1.2066(3) 0.92366(8) 0.0428(9) Uani 1 1 d U .
C40 C 0.2151(4) 1.1353(3) 0.92735(9) 0.0457(9) Uani 1 1 d U .
C41 C 0.1966(5) 1.0853(3) 0.94748(10) 0.0582(9) Uani 1 1 d U .
H41 H 0.1367 1.0954 0.9585 0.070 Uiso 1 1 calc R .
C42 C 0.2661(5) 1.0198(3) 0.95158(10) 0.0582(9) Uani 1 1 d U .
H42 H 0.2546 0.9871 0.9656 0.070 Uiso 1 1 calc R .
C43 C 0.3527(4) 1.0032(3) 0.93473(8) 0.0454(9) Uani 1 1 d U .
C44 C 0.3705(4) 1.0542(3) 0.91509(9) 0.0460(8) Uani 1 1 d U .
H44 H 0.4297 1.0443 0.9039 0.055 Uiso 1 1 calc R .
C45 C 0.3027(4) 1.1196(3) 0.91151(9) 0.0455(8) Uani 1 1 d U .
H45 H 0.3170 1.1538 0.8980 0.055 Uiso 1 1 calc R .
C46 C 0.4261(4) 0.9327(3) 0.93931(9) 0.0481(9) Uani 1 1 d U .
C47 C 0.6954(5) 0.2287(3) 0.83797(13) 0.0695(17) Uani 1 1 d U .
H47 H 0.7035 0.2549 0.8534 0.083 Uiso 1 1 calc R .
C48 C 0.5962(7) 0.1328(5) 0.81403(16) 0.111(2) Uani 1 1 d U .
H48A H 0.5440 0.1580 0.8026 0.167 Uiso 1 1 calc R .
H48B H 0.5684 0.0806 0.8185 0.167 Uiso 1 1 calc R .
H48C H 0.6690 0.1278 0.8060 0.167 Uiso 1 1 calc R .
C49 C 0.5308(6) 0.1600(4) 0.85597(14) 0.091(2) Uani 1 1 d U .
H49A H 0.5296 0.1031 0.8584 0.137 Uiso 1 1 calc R .
H49B H 0.4560 0.1784 0.8518 0.137 Uiso 1 1 calc R .
H49C H 0.5558 0.1855 0.8713 0.137 Uiso 1 1 calc R .
C50 C 0.6927(7) 0.9575(4) 0.97098(13) 0.0919(15) Uani 1 1 d U .
H50 H 0.6203 0.9675 0.9772 0.110 Uiso 1 1 calc R .
C51 C 0.8823(8) 1.0011(5) 0.96300(18) 0.140(2) Uani 1 1 d U .
H51A H 0.9355 0.9831 0.9755 0.209 Uiso 1 1 calc R .
H51B H 0.9088 1.0501 0.9556 0.209 Uiso 1 1 calc R .
H51C H 0.8749 0.9612 0.9501 0.209 Uiso 1 1 calc R .
C52 C 0.7607(10) 1.0844(5) 0.98735(17) 0.153(3) Uani 1 1 d U .
H52A H 0.7884 1.0786 1.0043 0.229 Uiso 1 1 calc R .
H52B H 0.6814 1.0976 0.9878 0.229 Uiso 1 1 calc R .
H52C H 0.8017 1.1263 0.9790 0.229 Uiso 1 1 calc R .
Cd1 Cd 0.91535(2) 0.335792(16) 0.822208(5) 0.02715(7) Uani 1 1 d . .
Cd2 Cd 1.02490(2) 0.324153(15) 0.885134(5) 0.02497(7) Uani 1 1 d . .
Cd3 Cd 0.56716(2) 0.806785(16) 0.950576(5) 0.02719(7) Uani 1 1 d U .
N1 N 0.8517(3) 0.3622(2) 0.78221(6) 0.0433(11) Uani 1 1 d . .
N2 N 0.5631(3) 0.2326(3) 0.49220(6) 0.0448(11) Uani 1 1 d U .
N3 N 0.4766(4) 0.3836(3) 0.64448(7) 0.0544(13) Uani 1 1 d . .
N4 N 0.6068(4) 0.1794(3) 0.83595(10) 0.0760(17) Uani 1 1 d . .
N5 N 0.7756(8) 1.0141(4) 0.97450(11) 0.1349(19) Uani 1 1 d U .
O1 O 0.7805(3) 0.4337(2) 0.83476(6) 0.0581(10) Uani 1 1 d . .
O2 O 0.8754(3) 0.38260(17) 0.86608(5) 0.0405(8) Uani 1 1 d . .
O3 O 0.6221(2) 0.76141(17) 0.90693(5) 0.0371(7) Uani 1 1 d U .
O4 O 0.6906(3) 0.70462(18) 0.94070(5) 0.0459(9) Uani 1 1 d . .
O5 O 1.0174(2) 0.24122(16) 0.84882(5) 0.0341(8) Uani 1 1 d . .
O6 O 1.0352(3) 0.23020(17) 0.80783(5) 0.0417(8) Uani 1 1 d . .
O7 O 1.3662(2) -0.09194(17) 0.86437(5) 0.0401(8) Uani 1 1 d . .
O8 O 1.4404(2) -0.07324(17) 0.82610(5) 0.0362(8) Uani 1 1 d U .
O9 O 0.4848(2) 0.90376(15) 0.92158(5) 0.0326(7) Uani 1 1 d . .
O10 O 0.4302(3) 0.9033(2) 0.96091(6) 0.0625(10) Uani 1 1 d . .
O11 O 0.0779(3) 1.2240(2) 0.94215(6) 0.0608(10) Uani 1 1 d . .
O12 O 0.1424(3) 1.24051(18) 0.90306(5) 0.0415(8) Uani 1 1 d . .
O13 O 0.7652(3) 0.2431(2) 0.82232(8) 0.0702(12) Uani 1 1 d . .
O14 O 0.7106(3) 0.8950(2) 0.96004(7) 0.0629(11) Uani 1 1 d U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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 120.1(4) . .
O1 C1 C2 119.0(4) . .
O2 C1 C2 120.9(3) . .
C3 C2 C7 119.9(4) . .
C3 C2 C1 119.8(4) . .
C7 C2 C1 120.2(4) . .
C4 C3 C2 120.7(4) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 119.6(4) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C6 C5 C4 119.7(4) . .
C6 C5 C8 120.5(4) . .
C4 C5 C8 119.7(4) . .
C5 C6 C7 121.2(4) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C6 C7 C2 118.9(4) . .
C6 C7 H7 120.6 . .
C2 C7 H7 120.6 . .
O3 C8 O4 121.6(4) . .
O3 C8 C5 119.3(4) . .
O4 C8 C5 119.1(4) . .
O3 C8 Cd3 66.5(2) . .
O4 C8 Cd3 56.8(2) . .
C5 C8 Cd3 165.9(3) . .
O6 C9 O5 121.0(4) . .
O6 C9 C10 119.6(3) . .
O5 C9 C10 119.4(3) . .
C11 C10 C15 118.7(4) . .
C11 C10 C9 120.7(4) . .
C15 C10 C9 120.5(4) . .
C10 C11 C12 120.1(4) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C13 C12 C11 121.8(4) . .
C13 C12 H12 119.1 . .
C11 C12 H12 119.1 . .
C12 C13 C14 118.0(4) . .
C12 C13 C16 121.6(4) . .
C14 C13 C16 120.4(4) . .
C15 C14 C13 120.7(4) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C14 C15 C10 120.5(4) . .
C14 C15 H15 119.8 . .
C10 C15 H15 119.8 . .
O8 C16 O7 127.5(4) . .
O8 C16 C13 118.5(4) . .
O7 C16 C13 114.0(3) . .
N1 C17 C18 125.9(5) . .
N1 C17 H17 117.1 . .
C18 C17 H17 117.1 . .
C19 C18 C17 119.6(5) . .
C19 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
C18 C19 C20 115.4(5) . .
C18 C19 C22 123.0(5) . .
C20 C19 C22 121.6(5) . .
C19 C20 C21 119.3(5) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
N1 C21 C20 126.7(5) . .
N1 C21 H21 116.6 . .
C20 C21 H21 116.6 . .
C27 C22 C23 116.8(5) . .
C27 C22 C19 122.3(5) . .
C23 C22 C19 120.9(5) . .
C24 C23 C22 122.5(5) . .
C24 C23 H23 118.7 . .
C22 C23 H23 118.7 . .
C23 C24 C25 120.0(4) . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C24 C25 C26 117.7(4) . .
C24 C25 N3 125.9(4) . .
C26 C25 N3 116.5(5) . .
C27 C26 C25 121.1(5) . .
C27 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C22 C27 C26 121.9(5) . .
C22 C27 H27 119.1 . .
C26 C27 H27 119.1 . .
C33 C28 C29 118.5(4) . .
C33 C28 N3 125.1(4) . .
C29 C28 N3 116.3(4) . .
C30 C29 C28 121.3(5) . .
C30 C29 H29 119.4 . .
C28 C29 H29 119.4 . .
C29 C30 C31 121.4(5) . .
C29 C30 H30 119.3 . .
C31 C30 H30 119.3 . .
C30 C31 C32 115.7(5) . .
C30 C31 C36 121.1(5) . .
C32 C31 C36 123.2(5) . .
C33 C32 C31 123.1(5) . .
C33 C32 H32 118.4 . .
C31 C32 H32 118.4 . .
C32 C33 C28 119.9(5) . .
C32 C33 H33 120.1 . .
C28 C33 H33 120.1 . .
N2 C34 C35 125.6(5) . .
N2 C34 H34B 117.2 . .
C35 C34 H34B 117.2 . .
C36 C35 C34 119.4(5) . .
C36 C35 H35B 120.3 . .
C34 C35 H35B 120.3 . .
C37 C36 C35 114.3(5) . .
C37 C36 C31 124.2(5) . .
C35 C36 C31 121.4(5) . .
C36 C37 C38 120.2(5) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
N2 C38 C37 127.5(5) . .
N2 C38 H38 116.3 . .
C37 C38 H38 116.3 . .
O12 C39 O11 127.6(4) . .
O12 C39 C40 117.2(4) . .
O11 C39 C40 115.2(4) . .
C45 C40 C41 118.8(4) . .
C45 C40 C39 122.0(4) . .
C41 C40 C39 119.2(4) . .
C40 C41 C42 120.7(5) . .
C40 C41 H41 119.7 . .
C42 C41 H41 119.7 . .
C41 C42 C43 119.6(5) . .
C41 C42 H42 120.2 . .
C43 C42 H42 120.2 . .
C44 C43 C42 118.7(4) . .
C44 C43 C46 122.2(4) . .
C42 C43 C46 119.0(4) . .
C43 C44 C45 121.1(4) . .
C43 C44 H44 119.4 . .
C45 C44 H44 119.4 . .
C40 C45 C44 121.0(4) . .
C40 C45 H45 119.5 . .
C44 C45 H45 119.5 . .
O10 C46 O9 120.6(4) . .
O10 C46 C43 119.1(4) . .
O9 C46 C43 120.2(4) . .
O10 C46 Cd3 58.3(2) . .
O9 C46 Cd3 62.3(2) . .
C43 C46 Cd3 176.3(3) . .
O13 C47 N4 127.5(6) . .
O13 C47 H47 116.2 . .
N4 C47 H47 116.2 . .
N4 C48 H48A 109.5 . .
N4 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
N4 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N4 C49 H49A 109.5 . .
N4 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
N4 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
O14 C50 N5 122.3(8) . .
O14 C50 H50 118.8 . .
N5 C50 H50 118.8 . .
N5 C51 H51A 109.5 . .
N5 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N5 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N5 C52 H52A 109.5 . .
N5 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
N5 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N1 Cd1 O8 101.43(12) . 7_865
N1 Cd1 O13 83.28(14) . .
O8 Cd1 O13 174.66(12) 7_865 .
N1 Cd1 O1 84.61(12) . .
O8 Cd1 O1 90.83(11) 7_865 .
O13 Cd1 O1 87.11(13) . .
N1 Cd1 O6 92.42(12) . .
O8 Cd1 O6 94.60(11) 7_865 .
O13 Cd1 O6 87.65(13) . .
O1 Cd1 O6 174.25(12) . .
N1 Cd1 O5 145.30(11) . .
O8 Cd1 O5 90.72(10) 7_865 .
O13 Cd1 O5 86.68(12) . .
O1 Cd1 O5 128.02(10) . .
O6 Cd1 O5 53.94(9) . .
N1 Cd1 O2 137.57(12) . .
O8 Cd1 O2 81.27(10) 7_865 .
O13 Cd1 O2 93.58(12) . .
O1 Cd1 O2 52.96(10) . .
O6 Cd1 O2 129.84(9) . .
O5 Cd1 O2 76.04(9) . .
O12 Cd2 O7 104.79(11) 1_645 7_865
O12 Cd2 O2 165.38(11) 1_645 .
O7 Cd2 O2 87.50(11) 7_865 .
O12 Cd2 O3 88.19(11) 1_645 7_755
O7 Cd2 O3 165.84(11) 7_865 7_755
O2 Cd2 O3 80.52(11) . 7_755
O12 Cd2 O9 92.14(10) 1_645 7_755
O7 Cd2 O9 94.43(10) 7_865 7_755
O2 Cd2 O9 94.80(10) . 7_755
O3 Cd2 O9 79.19(10) 7_755 7_755
O12 Cd2 O5 90.06(10) 1_645 .
O7 Cd2 O5 89.44(10) 7_865 .
O2 Cd2 O5 82.05(10) . .
O3 Cd2 O5 96.30(10) 7_755 .
O9 Cd2 O5 174.91(10) 7_755 .
O11 Cd3 O14 177.66(14) 7_655 .
O11 Cd3 N2 89.85(13) 7_655 8_566
O14 Cd3 N2 89.47(14) . 8_566
O11 Cd3 O4 88.79(13) 7_655 .
O14 Cd3 O4 93.47(12) . .
N2 Cd3 O4 91.03(12) 8_566 .
O11 Cd3 O10 86.91(13) 7_655 .
O14 Cd3 O10 90.82(13) . .
N2 Cd3 O10 87.68(13) 8_566 .
O4 Cd3 O10 175.51(13) . .
O11 Cd3 O9 88.96(11) 7_655 .
O14 Cd3 O9 90.19(11) . .
N2 Cd3 O9 141.83(12) 8_566 .
O4 Cd3 O9 127.07(10) . .
O10 Cd3 O9 54.17(10) . .
O11 Cd3 O3 80.08(11) 7_655 .
O14 Cd3 O3 101.78(12) . .
N2 Cd3 O3 142.96(12) 8_566 .
O4 Cd3 O3 53.52(10) . .
O10 Cd3 O3 126.75(10) . .
O9 Cd3 O3 74.04(9) . .
O11 Cd3 C8 80.03(13) 7_655 .
O14 Cd3 C8 102.28(13) . .
N2 Cd3 C8 116.26(13) 8_566 .
O4 Cd3 C8 27.00(11) . .
O10 Cd3 C8 152.41(12) . .
O9 Cd3 C8 101.07(11) . .
O3 Cd3 C8 27.03(11) . .
O11 Cd3 C46 88.20(14) 7_655 .
O14 Cd3 C46 90.05(14) . .
N2 Cd3 C46 114.50(14) 8_566 .
O4 Cd3 C46 154.27(12) . .
O10 Cd3 C46 26.84(12) . .
O9 Cd3 C46 27.33(12) . .
O3 Cd3 C46 100.82(12) . .
C8 Cd3 C46 127.65(13) . .
C17 N1 C21 112.9(4) . .
C17 N1 Cd1 121.8(3) . .
C21 N1 Cd1 123.8(3) . .
C38 N2 C34 112.5(4) . .
C38 N2 Cd3 128.9(3) . 8_565
C34 N2 Cd3 118.6(3) . 8_565
C28 N3 C25 129.0(4) . .
C47 N4 C48 118.6(6) . .
C47 N4 C49 124.9(6) . .
C48 N4 C49 115.6(6) . .
C52 N5 C50 124.5(9) . .
C52 N5 C51 117.4(8) . .
C50 N5 C51 118.0(7) . .
C1 O1 Cd1 95.4(3) . .
C1 O2 Cd2 159.8(3) . .
C1 O2 Cd1 89.5(2) . .
Cd2 O2 Cd1 97.63(11) . .
C8 O3 Cd2 155.4(3) . 7_765
C8 O3 Cd3 86.4(2) . .
Cd2 O3 Cd3 97.30(10) 7_765 .
C8 O4 Cd3 96.2(3) . .
C9 O5 Cd2 153.7(3) . .
C9 O5 Cd1 91.2(2) . .
Cd2 O5 Cd1 96.16(10) . .
C9 O6 Cd1 93.8(2) . .
C16 O7 Cd2 134.0(3) . 7_855
C16 O8 Cd1 132.8(3) . 7_855
C46 O9 Cd2 143.3(3) . 7_765
C46 O9 Cd3 90.3(3) . .
Cd2 O9 Cd3 99.18(9) 7_765 .
C46 O10 Cd3 94.8(3) . .
C39 O11 Cd3 137.4(3) . 7_665
C39 O12 Cd2 131.0(3) . 1_465
C47 O13 Cd1 130.9(4) . .
C50 O14 Cd3 121.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.247(5) .
C1 O2 1.262(5) .
C1 C2 1.490(5) .
C2 C3 1.382(6) .
C2 C7 1.385(6) .
C3 C4 1.369(6) .
C3 H3 0.9300 .
C4 C5 1.390(6) .
C4 H4 0.9300 .
C5 C6 1.365(6) .
C5 C8 1.491(6) .
C6 C7 1.386(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O3 1.246(5) .
C8 O4 1.249(5) .
C8 Cd3 2.736(4) .
C9 O6 1.249(5) .
C9 O5 1.263(5) .
C9 C10 1.502(5) .
C10 C11 1.368(6) .
C10 C15 1.400(6) .
C11 C12 1.380(6) .
C11 H11 0.9300 .
C12 C13 1.375(6) .
C12 H12 0.9300 .
C13 C14 1.386(6) .
C13 C16 1.529(6) .
C14 C15 1.375(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 O8 1.228(5) .
C16 O7 1.256(5) .
C17 N1 1.290(7) .
C17 C18 1.400(7) .
C17 H17 0.9300 .
C18 C19 1.356(8) .
C18 H18 0.9300 .
C19 C20 1.361(7) .
C19 C22 1.482(7) .
C20 C21 1.381(7) .
C20 H20 0.9300 .
C21 N1 1.304(7) .
C21 H21 0.9300 .
C22 C27 1.365(7) .
C22 C23 1.389(7) .
C23 C24 1.380(6) .
C23 H23 0.9300 .
C24 C25 1.381(7) .
C24 H24 0.9300 .
C25 C26 1.396(7) .
C25 N3 1.406(6) .
C26 C27 1.374(7) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C33 1.374(7) .
C28 C29 1.395(7) .
C28 N3 1.400(6) .
C29 C30 1.353(7) .
C29 H29 0.9300 .
C30 C31 1.404(7) .
C30 H30 0.9300 .
C31 C32 1.398(7) .
C31 C36 1.475(7) .
C32 C33 1.359(7) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 N2 1.319(7) .
C34 C35 1.376(8) .
C34 H34B 0.9300 .
C35 C36 1.381(7) .
C35 H35B 0.9300 .
C36 C37 1.323(8) .
C37 C38 1.392(7) .
C37 H37 0.9300 .
C38 N2 1.249(6) .
C38 H38 0.9300 .
C39 O12 1.229(5) .
C39 O11 1.245(6) .
C39 C40 1.507(6) .
C40 C45 1.356(7) .
C40 C41 1.372(7) .
C41 C42 1.385(7) .
C41 H41 0.9300 .
C42 C43 1.383(7) .
C42 H42 0.9300 .
C43 C44 1.360(6) .
C43 C46 1.482(6) .
C44 C45 1.367(6) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 O10 1.245(6) .
C46 O9 1.261(5) .
C46 Cd3 2.747(5) .
C47 O13 1.192(7) .
C47 N4 1.334(8) .
C47 H47 0.9300 .
C48 N4 1.402(10) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 N4 1.424(9) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 O14 1.214(7) .
C50 N5 1.372(10) .
C50 H50 0.9300 .
C51 N5 1.413(13) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 N5 1.369(10) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
Cd1 N1 2.288(3) .
Cd1 O8 2.290(3) 7_865
Cd1 O13 2.352(4) .
Cd1 O1 2.376(3) .
Cd1 O6 2.386(3) .
Cd1 O5 2.434(3) .
Cd1 O2 2.493(3) .
Cd2 O12 2.184(3) 1_645
Cd2 O7 2.196(3) 7_865
Cd2 O2 2.253(3) .
Cd2 O3 2.330(3) 7_755
Cd2 O9 2.345(3) 7_755
Cd2 O5 2.370(3) .
Cd3 O11 2.245(4) 7_655
Cd3 O14 2.298(4) .
Cd3 N2 2.298(4) 8_566
Cd3 O4 2.303(3) .
Cd3 O10 2.347(3) .
Cd3 O9 2.434(3) .
Cd3 O3 2.515(3) .
N2 Cd3 2.298(4) 8_565
O3 Cd2 2.330(3) 7_765
O7 Cd2 2.196(3) 7_855
O8 Cd1 2.290(3) 7_855
O9 Cd2 2.345(3) 7_765
O11 Cd3 2.245(3) 7_665
O12 Cd2 2.184(3) 1_465
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 2.7(6) . .
O2 C1 C2 C3 -175.6(4) . .
O1 C1 C2 C7 -173.4(4) . .
O2 C1 C2 C7 8.2(6) . .
C7 C2 C3 C4 -1.1(6) . .
C1 C2 C3 C4 -177.3(4) . .
C2 C3 C4 C5 2.6(7) . .
C3 C4 C5 C6 -2.3(6) . .
C3 C4 C5 C8 179.2(4) . .
C4 C5 C6 C7 0.4(7) . .
C8 C5 C6 C7 179.0(4) . .
C5 C6 C7 C2 1.0(7) . .
C3 C2 C7 C6 -0.7(6) . .
C1 C2 C7 C6 175.5(4) . .
C6 C5 C8 O3 165.2(4) . .
C4 C5 C8 O3 -16.2(6) . .
C6 C5 C8 O4 -14.3(6) . .
C4 C5 C8 O4 164.2(4) . .
C6 C5 C8 Cd3 -83.7(13) . .
C4 C5 C8 Cd3 94.9(12) . .
O6 C9 C10 C11 -162.6(4) . .
O5 C9 C10 C11 16.7(6) . .
O6 C9 C10 C15 14.2(6) . .
O5 C9 C10 C15 -166.4(4) . .
C15 C10 C11 C12 2.9(6) . .
C9 C10 C11 C12 179.8(4) . .
C10 C11 C12 C13 0.9(7) . .
C11 C12 C13 C14 -3.3(6) . .
C11 C12 C13 C16 178.7(4) . .
C12 C13 C14 C15 1.9(6) . .
C16 C13 C14 C15 180.0(4) . .
C13 C14 C15 C10 1.8(6) . .
C11 C10 C15 C14 -4.2(6) . .
C9 C10 C15 C14 178.9(4) . .
C12 C13 C16 O8 -173.6(4) . .
C14 C13 C16 O8 8.4(6) . .
C12 C13 C16 O7 3.3(6) . .
C14 C13 C16 O7 -174.7(4) . .
N1 C17 C18 C19 -2.9(10) . .
C17 C18 C19 C20 4.6(8) . .
C17 C18 C19 C22 -176.1(5) . .
C18 C19 C20 C21 -3.7(8) . .
C22 C19 C20 C21 177.0(5) . .
C19 C20 C21 N1 1.0(10) . .
C18 C19 C22 C27 169.1(6) . .
C20 C19 C22 C27 -11.6(9) . .
C18 C19 C22 C23 -10.9(9) . .
C20 C19 C22 C23 168.4(5) . .
C27 C22 C23 C24 0.3(8) . .
C19 C22 C23 C24 -179.6(5) . .
C22 C23 C24 C25 -0.7(8) . .
C23 C24 C25 C26 1.2(8) . .
C23 C24 C25 N3 -178.4(5) . .
C24 C25 C26 C27 -1.4(8) . .
N3 C25 C26 C27 178.3(5) . .
C23 C22 C27 C26 -0.6(8) . .
C19 C22 C27 C26 179.4(5) . .
C25 C26 C27 C22 1.1(9) . .
C33 C28 C29 C30 -1.1(9) . .
N3 C28 C29 C30 178.7(5) . .
C28 C29 C30 C31 1.4(9) . .
C29 C30 C31 C32 -1.4(9) . .
C29 C30 C31 C36 177.0(6) . .
C30 C31 C32 C33 1.4(9) . .
C36 C31 C32 C33 -177.1(6) . .
C31 C32 C33 C28 -1.2(9) . .
C29 C28 C33 C32 1.0(9) . .
N3 C28 C33 C32 -178.8(5) . .
N2 C34 C35 C36 -4.1(11) . .
C34 C35 C36 C37 7.4(10) . .
C34 C35 C36 C31 -177.7(6) . .
C30 C31 C36 C37 -172.6(6) . .
C32 C31 C36 C37 5.8(10) . .
C30 C31 C36 C35 13.0(10) . .
C32 C31 C36 C35 -168.7(6) . .
C35 C36 C37 C38 -8.7(10) . .
C31 C36 C37 C38 176.5(6) . .
C36 C37 C38 N2 7.3(11) . .
O12 C39 C40 C45 15.1(7) . .
O11 C39 C40 C45 -165.2(5) . .
O12 C39 C40 C41 -165.7(5) . .
O11 C39 C40 C41 14.0(7) . .
C45 C40 C41 C42 0.0(8) . .
C39 C40 C41 C42 -179.3(5) . .
C40 C41 C42 C43 -2.2(8) . .
C41 C42 C43 C44 3.0(8) . .
C41 C42 C43 C46 -179.8(5) . .
C42 C43 C44 C45 -1.7(7) . .
C46 C43 C44 C45 -178.8(5) . .
C41 C40 C45 C44 1.3(7) . .
C39 C40 C45 C44 -179.4(4) . .
C43 C44 C45 C40 -0.5(8) . .
C44 C43 C46 O10 157.6(5) . .
C42 C43 C46 O10 -19.5(7) . .
C44 C43 C46 O9 -21.4(7) . .
C42 C43 C46 O9 161.4(5) . .
C44 C43 C46 Cd3 112(6) . .
C42 C43 C46 Cd3 -65(6) . .
O3 C8 Cd3 O11 87.7(2) . 7_655
O4 C8 Cd3 O11 -107.3(3) . 7_655
C5 C8 Cd3 O11 -29.7(12) . 7_655
O3 C8 Cd3 O14 -91.9(3) . .
O4 C8 Cd3 O14 73.1(3) . .
C5 C8 Cd3 O14 150.7(12) . .
O3 C8 Cd3 N2 172.5(2) . 8_566
O4 C8 Cd3 N2 -22.5(3) . 8_566
C5 C8 Cd3 N2 55.1(12) . 8_566
O3 C8 Cd3 O4 -165.0(4) . .
C5 C8 Cd3 O4 77.6(12) . .
O3 C8 Cd3 O10 24.7(4) . .
O4 C8 Cd3 O10 -170.3(3) . .
C5 C8 Cd3 O10 -92.7(12) . .
O3 C8 Cd3 O9 0.7(3) . .
O4 C8 Cd3 O9 165.7(3) . .
C5 C8 Cd3 O9 -116.7(12) . .
O4 C8 Cd3 O3 165.0(4) . .
C5 C8 Cd3 O3 -117.4(13) . .
O3 C8 Cd3 C46 7.8(3) . .
O4 C8 Cd3 C46 172.8(3) . .
C5 C8 Cd3 C46 -109.6(12) . .
O10 C46 Cd3 O11 86.7(3) . 7_655
O9 C46 Cd3 O11 -91.2(3) . 7_655
C43 C46 Cd3 O11 133(6) . 7_655
O10 C46 Cd3 O14 -91.7(3) . .
O9 C46 Cd3 O14 90.3(3) . .
C43 C46 Cd3 O14 -45(6) . .
O10 C46 Cd3 N2 -2.3(3) . 8_566
O9 C46 Cd3 N2 179.8(2) . 8_566
C43 C46 Cd3 N2 44(6) . 8_566
O10 C46 Cd3 O4 170.2(3) . .
O9 C46 Cd3 O4 -7.8(5) . .
C43 C46 Cd3 O4 -143(6) . .
O9 C46 Cd3 O10 -177.9(5) . .
C43 C46 Cd3 O10 47(6) . .
O10 C46 Cd3 O9 177.9(5) . .
C43 C46 Cd3 O9 -135(6) . .
O10 C46 Cd3 O3 166.3(3) . .
O9 C46 Cd3 O3 -11.7(3) . .
C43 C46 Cd3 O3 -147(6) . .
O10 C46 Cd3 C8 162.6(3) . .
O9 C46 Cd3 C8 -15.3(3) . .
C43 C46 Cd3 C8 -151(6) . .
C18 C17 N1 C21 0.0(8) . .
C18 C17 N1 Cd1 166.3(5) . .
C20 C21 N1 C17 0.9(9) . .
C20 C21 N1 Cd1 -165.0(5) . .
O8 Cd1 N1 C17 108.4(4) 7_865 .
O13 Cd1 N1 C17 -74.2(4) . .
O1 Cd1 N1 C17 -161.9(4) . .
O6 Cd1 N1 C17 13.2(4) . .
O5 Cd1 N1 C17 0.0(5) . .
O2 Cd1 N1 C17 -162.1(4) . .
O8 Cd1 N1 C21 -86.9(4) 7_865 .
O13 Cd1 N1 C21 90.5(4) . .
O1 Cd1 N1 C21 2.8(4) . .
O6 Cd1 N1 C21 177.9(4) . .
O5 Cd1 N1 C21 164.7(4) . .
O2 Cd1 N1 C21 2.6(5) . .
C37 C38 N2 C34 -3.1(9) . .
C37 C38 N2 Cd3 174.8(5) . 8_565
C35 C34 N2 C38 1.6(10) . .
C35 C34 N2 Cd3 -176.5(6) . 8_565
C33 C28 N3 C25 -25.5(9) . .
C29 C28 N3 C25 154.7(6) . .
C24 C25 N3 C28 -16.5(9) . .
C26 C25 N3 C28 163.9(5) . .
O13 C47 N4 C48 5.8(10) . .
O13 C47 N4 C49 175.0(6) . .
O14 C50 N5 C52 -177.9(7) . .
O14 C50 N5 C51 5.5(11) . .
O2 C1 O1 Cd1 -15.1(4) . .
C2 C1 O1 Cd1 166.5(3) . .
N1 Cd1 O1 C1 -171.6(3) . .
O8 Cd1 O1 C1 -70.2(3) 7_865 .
O13 Cd1 O1 C1 104.9(3) . .
O6 Cd1 O1 C1 129.3(10) . .
O5 Cd1 O1 C1 21.4(3) . .
O2 Cd1 O1 C1 8.2(2) . .
O1 C1 O2 Cd2 125.4(7) . .
C2 C1 O2 Cd2 -56.2(10) . .
O1 C1 O2 Cd1 14.3(4) . .
C2 C1 O2 Cd1 -167.4(3) . .
O12 Cd2 O2 C1 170.6(7) 1_645 .
O7 Cd2 O2 C1 -41.7(8) 7_865 .
O3 Cd2 O2 C1 130.8(8) 7_755 .
O9 Cd2 O2 C1 52.6(8) 7_755 .
O5 Cd2 O2 C1 -131.4(8) . .
O12 Cd2 O2 Cd1 -79.6(4) 1_645 .
O7 Cd2 O2 Cd1 68.09(11) 7_865 .
O3 Cd2 O2 Cd1 -119.49(11) 7_755 .
O9 Cd2 O2 Cd1 162.33(10) 7_755 .
O5 Cd2 O2 Cd1 -21.70(10) . .
N1 Cd1 O2 C1 -7.8(3) . .
O8 Cd1 O2 C1 89.6(2) 7_865 .
O13 Cd1 O2 C1 -91.7(3) . .
O1 Cd1 O2 C1 -8.1(2) . .
O6 Cd1 O2 C1 178.3(2) . .
O5 Cd1 O2 C1 -177.4(3) . .
N1 Cd1 O2 Cd2 -168.81(15) . .
O8 Cd1 O2 Cd2 -71.39(11) 7_865 .
O13 Cd1 O2 Cd2 107.23(13) . .
O1 Cd1 O2 Cd2 -169.10(17) . .
O6 Cd1 O2 Cd2 17.32(17) . .
O5 Cd1 O2 Cd2 21.55(10) . .
O4 C8 O3 Cd2 -114.5(6) . 7_765
C5 C8 O3 Cd2 65.9(8) . 7_765
Cd3 C8 O3 Cd2 -99.7(6) . 7_765
O4 C8 O3 Cd3 -14.7(4) . .
C5 C8 O3 Cd3 165.7(4) . .
O11 Cd3 O3 C8 -87.5(3) 7_655 .
O14 Cd3 O3 C8 94.0(3) . .
N2 Cd3 O3 C8 -11.1(3) 8_566 .
O4 Cd3 O3 C8 8.4(2) . .
O10 Cd3 O3 C8 -166.0(2) . .
O9 Cd3 O3 C8 -179.2(3) . .
C46 Cd3 O3 C8 -173.7(3) . .
O11 Cd3 O3 Cd2 68.06(12) 7_655 7_765
O14 Cd3 O3 Cd2 -110.49(12) . 7_765
N2 Cd3 O3 Cd2 144.40(17) 8_566 7_765
O4 Cd3 O3 Cd2 163.94(16) . 7_765
O10 Cd3 O3 Cd2 -10.47(17) . 7_765
O9 Cd3 O3 Cd2 -23.71(9) . 7_765
C8 Cd3 O3 Cd2 155.5(3) . 7_765
C46 Cd3 O3 Cd2 -18.16(14) . 7_765
O3 C8 O4 Cd3 16.2(5) . .
C5 C8 O4 Cd3 -164.2(3) . .
O11 Cd3 O4 C8 70.1(3) 7_655 .
O14 Cd3 O4 C8 -110.5(3) . .
N2 Cd3 O4 C8 160.0(3) 8_566 .
O10 Cd3 O4 C8 86.7(14) . .
O9 Cd3 O4 C8 -17.6(3) . .
O3 Cd3 O4 C8 -8.4(2) . .
C46 Cd3 O4 C8 -13.2(5) . .
O6 C9 O5 Cd2 -108.1(6) . .
C10 C9 O5 Cd2 72.6(7) . .
O6 C9 O5 Cd1 -1.6(4) . .
C10 C9 O5 Cd1 179.1(3) . .
O12 Cd2 O5 C9 -64.8(6) 1_645 .
O7 Cd2 O5 C9 40.0(6) 7_865 .
O2 Cd2 O5 C9 127.6(6) . .
O3 Cd2 O5 C9 -153.0(6) 7_755 .
O9 Cd2 O5 C9 180(79) 7_755 .
O12 Cd2 O5 Cd1 -170.17(11) 1_645 .
O7 Cd2 O5 Cd1 -65.38(11) 7_865 .
O2 Cd2 O5 Cd1 22.18(10) . .
O3 Cd2 O5 Cd1 101.64(10) 7_755 .
O9 Cd2 O5 Cd1 74.2(11) 7_755 .
N1 Cd1 O5 C9 17.2(3) . .
O8 Cd1 O5 C9 -94.3(2) 7_865 .
O13 Cd1 O5 C9 90.4(2) . .
O1 Cd1 O5 C9 174.1(2) . .
O6 Cd1 O5 C9 0.9(2) . .
O2 Cd1 O5 C9 -175.1(2) . .
N1 Cd1 O5 Cd2 171.94(18) . .
O8 Cd1 O5 Cd2 60.45(10) 7_865 .
O13 Cd1 O5 Cd2 -114.88(13) . .
O1 Cd1 O5 Cd2 -31.16(16) . .
O6 Cd1 O5 Cd2 155.61(15) . .
O2 Cd1 O5 Cd2 -20.36(9) . .
O5 C9 O6 Cd1 1.6(4) . .
C10 C9 O6 Cd1 -179.0(3) . .
N1 Cd1 O6 C9 -171.7(3) . .
O8 Cd1 O6 C9 86.6(2) 7_865 .
O13 Cd1 O6 C9 -88.5(3) . .
O1 Cd1 O6 C9 -112.9(10) . .
O5 Cd1 O6 C9 -0.9(2) . .
O2 Cd1 O6 C9 4.2(3) . .
O8 C16 O7 Cd2 10.5(7) . 7_855
C13 C16 O7 Cd2 -166.1(3) . 7_855
O7 C16 O8 Cd1 0.7(7) . 7_855
C13 C16 O8 Cd1 177.1(2) . 7_855
O10 C46 O9 Cd2 103.9(6) . 7_765
C43 C46 O9 Cd2 -77.1(6) . 7_765
Cd3 C46 O9 Cd2 105.9(4) . 7_765
O10 C46 O9 Cd3 -2.0(5) . .
C43 C46 O9 Cd3 177.0(4) . .
O11 Cd3 O9 C46 88.1(3) 7_655 .
O14 Cd3 O9 C46 -89.7(3) . .
N2 Cd3 O9 C46 -0.3(4) 8_566 .
O4 Cd3 O9 C46 175.8(3) . .
O10 Cd3 O9 C46 1.1(3) . .
O3 Cd3 O9 C46 168.1(3) . .
C8 Cd3 O9 C46 167.7(3) . .
O11 Cd3 O9 Cd2 -56.32(12) 7_655 7_765
O14 Cd3 O9 Cd2 125.87(12) . 7_765
N2 Cd3 O9 Cd2 -144.74(17) 8_566 7_765
O4 Cd3 O9 Cd2 31.37(16) . 7_765
O10 Cd3 O9 Cd2 -143.26(16) . 7_765
O3 Cd3 O9 Cd2 23.66(9) . 7_765
C8 Cd3 O9 Cd2 23.31(13) . 7_765
C46 Cd3 O9 Cd2 -144.4(3) . 7_765
O9 C46 O10 Cd3 2.1(5) . .
C43 C46 O10 Cd3 -176.9(4) . .
O11 Cd3 O10 C46 -92.1(3) 7_655 .
O14 Cd3 O10 C46 88.5(3) . .
N2 Cd3 O10 C46 177.9(3) 8_566 .
O4 Cd3 O10 C46 -108.7(13) . .
O9 Cd3 O10 C46 -1.2(3) . .
O3 Cd3 O10 C46 -16.9(4) . .
C8 Cd3 O10 C46 -30.6(5) . .
O12 C39 O11 Cd3 8.9(8) . 7_665
C40 C39 O11 Cd3 -170.8(3) . 7_665
O11 C39 O12 Cd2 -16.7(7) . 1_465
C40 C39 O12 Cd2 163.0(3) . 1_465
N4 C47 O13 Cd1 174.2(4) . .
N1 Cd1 O13 C47 -135.0(5) . .
O8 Cd1 O13 C47 17.3(16) 7_865 .
O1 Cd1 O13 C47 -50.1(5) . .
O6 Cd1 O13 C47 132.3(5) . .
O5 Cd1 O13 C47 78.3(5) . .
O2 Cd1 O13 C47 2.5(5) . .
N5 C50 O14 Cd3 -173.4(5) . .
O11 Cd3 O14 C50 -3(4) 7_655 .
N2 Cd3 O14 C50 -75.8(5) 8_566 .
O4 Cd3 O14 C50 -166.8(5) . .
O10 Cd3 O14 C50 11.9(5) . .
O9 Cd3 O14 C50 66.0(5) . .
O3 Cd3 O14 C50 139.8(5) . .
C8 Cd3 O14 C50 167.4(5) . .
C46 Cd3 O14 C50 38.7(5) . .
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 -0.021 0.408 0.025 13.3 0.4
2 -0.011 -0.020 0.091 16.2 -2.5
3 -0.011 0.371 0.250 249.0 -3.4
4 -0.012 0.872 0.250 248.9 -3.1
5 0.011 0.980 0.409 16.1 -2.5
6 0.020 0.408 0.475 13.3 -0.1
7 -0.021 0.592 0.525 13.3 -0.2
8 -0.011 0.020 0.591 16.2 -2.3
9 -0.010 0.128 0.750 248.9 -3.6
10 -0.010 0.629 0.750 248.9 -3.8
11 0.011 0.020 0.909 16.1 -2.7
12 0.020 0.592 0.975 13.3 0.5
13 0.489 0.480 0.409 16.1 -2.3
14 0.489 0.520 0.909 16.1 -3.0
15 0.511 0.480 0.091 16.2 -2.8
16 0.479 0.908 0.475 13.3 0.3
17 0.511 0.520 0.591 16.2 -2.4
18 0.479 0.092 0.975 13.3 0.1
19 0.520 0.908 0.025 13.3 0.0
20 0.520 0.092 0.525 13.3 0.1
