#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:22:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180036 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/30/7033002.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_7033002
loop_
_publ_author_name
'Sreenivasu Mummidivarapu, V. V.'
'Hinge, Vijaya Kumar'
'Rao, Chebrolu Pulla'
_publ_section_title
;
 Interaction of a dinuclear fluorescent Cd(II) complex of calix[4]arene
 conjugate with phosphates and its applicability in cell imaging.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1130
_journal_page_last               1141
_journal_paper_doi               10.1039/c4dt01726a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C156 H192 Cd2 N16 O16.12'
_chemical_formula_weight         2774.06
_chemical_name_systematic        'cadmium complex'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 120.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   48.798(10)
_cell_length_b                   16.050(3)
_cell_length_c                   33.440(7)
_cell_measurement_reflns_used    14319
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.68
_cell_volume                     22631(10)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from 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  0.0822
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            89101
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.9794
_exptl_absorpt_correction_T_min  0.9639
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    0.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             5860
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
The SQUEEZE routine of the program PLATON was used in order to eliminate
the contribution of disordered solvents molecules, thereby a final model
based only on the ordered part of the crystal structure was obtained.
The SQUEEZE routine suggested that a total potential solvent area volume of 11795
Ang³[52% of cell volume], and a void electron population of 2314 per cell.
Approximately 55 DMSO solvent molecule could be in the Void which account for
2310 electrons. 
;
_refine_diff_density_max         1.237
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         21370
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0931
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1714P)²+78.6693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2735
_refine_ls_wR_factor_ref         0.2892
_reflns_number_gt                16273
_reflns_number_total             21370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01726a2.cif
_cod_data_source_block           test_d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7033002--7033003.cif.
;
_cod_original_cell_volume        22631(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7033002
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.54413(3) 0.7500 0.03360(15) Uani 1 2 d S . .
Cd2 Cd 0.0000 0.19930(3) 0.7500 0.04048(17) Uani 1 2 d S . .
N111 N 0.01437(9) 0.3719(2) 0.88563(13) 0.0356(8) Uani 1 1 d . . .
N112 N 0.00379(11) 0.4248(3) 0.90670(17) 0.0506(11) Uani 1 1 d . . .
N113 N -0.01959(12) 0.3868(3) 0.90721(17) 0.0523(11) Uani 1 1 d . . .
N114 N 0.04813(11) 0.1403(3) 0.77515(16) 0.0511(11) Uani 1 1 d . . .
N131 N -0.11436(10) 0.6003(3) 0.62657(15) 0.0501(11) Uani 1 1 d . . .
N132 N -0.14594(11) 0.5944(4) 0.59755(18) 0.0658(14) Uani 1 1 d . . .
N133 N -0.15343(10) 0.5161(4) 0.59705(16) 0.0627(14) Uani 1 1 d . . .
N134 N 0.01996(9) 0.5483(2) 0.70172(13) 0.0368(8) Uani 1 1 d . . .
C11 C -0.10702(11) 0.2579(4) 0.84066(17) 0.0462(12) Uani 1 1 d . . .
C12 C -0.12233(12) 0.1833(4) 0.82472(18) 0.0500(13) Uani 1 1 d . . .
C13 C -0.15024(12) 0.1715(4) 0.8259(2) 0.0537(14) Uani 1 1 d . . .
H13C H -0.1611 0.1200 0.8150 0.064 Uiso 1 1 calc R . .
C14 C -0.16293(11) 0.2309(4) 0.84220(19) 0.0567(15) Uani 1 1 d D A .
C15 C -0.14659(13) 0.3060(4) 0.85745(19) 0.0549(14) Uani 1 1 d . . .
H15A H -0.1547 0.3475 0.8689 0.066 Uiso 1 1 calc R . .
C16 C -0.11841(12) 0.3234(4) 0.85671(17) 0.0480(12) Uani 1 1 d . . .
C17 C -0.19278(12) 0.2161(4) 0.8452(2) 0.0640(16) Uani 1 1 d DU . .
C18 C -0.1833(2) 0.2086(8) 0.8964(3) 0.086(3) Uiso 0.698(16) 1 d PDU A 1
H18A H -0.1732 0.2605 0.9125 0.129 Uiso 0.698(16) 1 calc PR A 1
H18B H -0.1683 0.1623 0.9106 0.129 Uiso 0.698(16) 1 calc PR A 1
H18C H -0.2022 0.1982 0.8987 0.129 Uiso 0.698(16) 1 calc PR A 1
C19 C -0.2090(2) 0.1319(5) 0.8204(4) 0.084(4) Uiso 0.698(16) 1 d PDU A 1
H19A H -0.2001 0.0859 0.8426 0.126 Uiso 0.698(16) 1 calc PR A 1
H19B H -0.2053 0.1220 0.7947 0.126 Uiso 0.698(16) 1 calc PR A 1
H19C H -0.2319 0.1354 0.8086 0.126 Uiso 0.698(16) 1 calc PR A 1
C20 C -0.2169(2) 0.2849(5) 0.8207(4) 0.079(3) Uiso 0.698(16) 1 d PDU A 1
H20A H -0.2075 0.3386 0.8349 0.118 Uiso 0.698(16) 1 calc PR A 1
H20B H -0.2356 0.2746 0.8237 0.118 Uiso 0.698(16) 1 calc PR A 1
H20C H -0.2232 0.2858 0.7879 0.118 Uiso 0.698(16) 1 calc PR A 1
C518 C -0.2184(4) 0.1742(18) 0.8008(5) 0.18(2) Uiso 0.302(16) 1 d PD A 2
H51A H -0.2287 0.2161 0.7763 0.269 Uiso 0.302(16) 1 calc PR A 2
H51B H -0.2342 0.1483 0.8066 0.269 Uiso 0.302(16) 1 calc PR A 2
H51C H -0.2086 0.1315 0.7910 0.269 Uiso 0.302(16) 1 calc PR A 2
C519 C -0.2056(5) 0.3012(8) 0.8510(10) 0.113(12) Uiso 0.302(16) 1 d PD A 2
H51D H -0.1878 0.3389 0.8693 0.170 Uiso 0.302(16) 1 calc PR A 2
H51E H -0.2177 0.2927 0.8668 0.170 Uiso 0.302(16) 1 calc PR A 2
H51F H -0.2195 0.3258 0.8204 0.170 Uiso 0.302(16) 1 calc PR A 2
C520 C -0.1849(3) 0.1622(11) 0.8875(5) 0.046(5) Uiso 0.302(16) 1 d PD A 2
H52A H -0.1730 0.1954 0.9157 0.069 Uiso 0.302(16) 1 calc PR A 2
H52B H -0.1722 0.1143 0.8885 0.069 Uiso 0.302(16) 1 calc PR A 2
H52C H -0.2047 0.1425 0.8853 0.069 Uiso 0.302(16) 1 calc PR A 2
C31 C -0.12382(11) 0.4668(3) 0.78948(17) 0.0444(12) Uani 1 1 d . . .
C32 C -0.12203(11) 0.4725(4) 0.83171(17) 0.0500(13) Uani 1 1 d . . .
C33 C -0.13830(14) 0.5356(4) 0.8397(2) 0.0589(15) Uani 1 1 d . . .
H33A H -0.1370 0.5388 0.8690 0.071 Uiso 1 1 calc R . .
C34 C -0.15667(12) 0.5948(4) 0.8055(2) 0.0571(14) Uani 1 1 d D B .
C35 C -0.15806(12) 0.5881(4) 0.7631(2) 0.0532(13) Uani 1 1 d . . .
H35A H -0.1704 0.6270 0.7394 0.064 Uiso 1 1 calc R . .
C36 C -0.14209(11) 0.5267(3) 0.75450(18) 0.0442(11) Uani 1 1 d . . .
C37 C -0.17527(14) 0.6606(4) 0.8154(2) 0.0736(19) Uani 1 1 d D . .
C38 C -0.1540(2) 0.7019(6) 0.8619(3) 0.085(3) Uiso 0.743(14) 1 d PD B 1
H38A H -0.1363 0.7295 0.8614 0.127 Uiso 0.743(14) 1 calc PR B 1
H38B H -0.1458 0.6596 0.8863 0.127 Uiso 0.743(14) 1 calc PR B 1
H38C H -0.1663 0.7432 0.8679 0.127 Uiso 0.743(14) 1 calc PR B 1
C39 C -0.1897(2) 0.7254(5) 0.7762(3) 0.088(4) Uiso 0.743(14) 1 d PD B 1
H39A H -0.1727 0.7549 0.7747 0.132 Uiso 0.743(14) 1 calc PR B 1
H39B H -0.2024 0.7654 0.7823 0.132 Uiso 0.743(14) 1 calc PR B 1
H39C H -0.2033 0.6973 0.7467 0.132 Uiso 0.743(14) 1 calc PR B 1
C40 C -0.2033(2) 0.6156(6) 0.8162(4) 0.082(3) Uiso 0.743(14) 1 d PD B 1
H40A H -0.2113 0.5705 0.7933 0.122 Uiso 0.743(14) 1 calc PR B 1
H40B H -0.2204 0.6556 0.8087 0.122 Uiso 0.743(14) 1 calc PR B 1
H40C H -0.1959 0.5924 0.8471 0.122 Uiso 0.743(14) 1 calc PR B 1
C538 C -0.1803(9) 0.6314(17) 0.8550(10) 0.20(3) Uiso 0.257(14) 1 d PD B 2
H53A H -0.1614 0.6441 0.8848 0.306 Uiso 0.257(14) 1 calc PR B 2
H53B H -0.1841 0.5712 0.8526 0.306 Uiso 0.257(14) 1 calc PR B 2
H53C H -0.1986 0.6604 0.8530 0.306 Uiso 0.257(14) 1 calc PR B 2
C539 C -0.2073(4) 0.6776(19) 0.7720(7) 0.122(15) Uiso 0.257(14) 1 d PD B 2
H53D H -0.2043 0.7159 0.7517 0.184 Uiso 0.257(14) 1 calc PR B 2
H53E H -0.2217 0.7027 0.7809 0.184 Uiso 0.257(14) 1 calc PR B 2
H53F H -0.2163 0.6251 0.7557 0.184 Uiso 0.257(14) 1 calc PR B 2
C540 C -0.1555(6) 0.7421(10) 0.8307(14) 0.144(19) Uiso 0.257(14) 1 d PD B 2
H54A H -0.1416 0.7440 0.8174 0.215 Uiso 0.257(14) 1 calc PR B 2
H54B H -0.1425 0.7436 0.8645 0.215 Uiso 0.257(14) 1 calc PR B 2
H54C H -0.1698 0.7902 0.8198 0.215 Uiso 0.257(14) 1 calc PR B 2
C42 C -0.12681(12) 0.3811(4) 0.63484(17) 0.0466(12) Uani 1 1 d . . .
H42A H -0.1447 0.3541 0.6075 0.056 Uiso 1 1 calc R . .
H42B H -0.1069 0.3564 0.6393 0.056 Uiso 1 1 calc R . .
C51 C -0.13967(12) 0.1612(4) 0.71861(18) 0.0456(11) Uani 1 1 d . . .
C52 C -0.16535(12) 0.1571(4) 0.67430(18) 0.0480(12) Uani 1 1 d . . .
C53 C -0.18777(14) 0.0954(4) 0.6637(2) 0.0552(14) Uani 1 1 d . . .
H53G H -0.2054 0.0932 0.6332 0.066 Uiso 1 1 calc R . .
C54 C -0.18577(13) 0.0370(3) 0.6953(2) 0.0586(15) Uani 1 1 d D C .
C55 C -0.15911(14) 0.0416(4) 0.7403(2) 0.0585(15) Uani 1 1 d . . .
H55A H -0.1564 0.0008 0.7626 0.070 Uiso 1 1 calc R . .
C56 C -0.13651(13) 0.1054(4) 0.75270(19) 0.0478(12) Uani 1 1 d . . .
C57 C -0.21033(15) -0.0316(4) 0.6852(2) 0.0755(19) Uani 1 1 d DU . .
C58 C -0.1940(2) -0.1171(5) 0.6895(5) 0.072(4) Uiso 0.62(2) 1 d PDU C 1
H58A H -0.1824 -0.1151 0.6727 0.108 Uiso 0.62(2) 1 calc PR C 1
H58B H -0.2102 -0.1609 0.6763 0.108 Uiso 0.62(2) 1 calc PR C 1
H58C H -0.1792 -0.1292 0.7222 0.108 Uiso 0.62(2) 1 calc PR C 1
C59 C -0.2208(3) -0.0285(7) 0.7218(4) 0.078(4) Uiso 0.62(2) 1 d PDU C 1
H59A H -0.2307 0.0255 0.7201 0.116 Uiso 0.62(2) 1 calc PR C 1
H59B H -0.2022 -0.0356 0.7527 0.116 Uiso 0.62(2) 1 calc PR C 1
H59C H -0.2360 -0.0733 0.7158 0.116 Uiso 0.62(2) 1 calc PR C 1
C60 C -0.2395(2) -0.0225(7) 0.6372(3) 0.067(3) Uiso 0.62(2) 1 d PDU C 1
H60A H -0.2497 0.0312 0.6350 0.101 Uiso 0.62(2) 1 calc PR C 1
H60B H -0.2544 -0.0677 0.6319 0.101 Uiso 0.62(2) 1 calc PR C 1
H60C H -0.2331 -0.0251 0.6137 0.101 Uiso 0.62(2) 1 calc PR C 1
C558 C -0.2304(5) -0.0471(14) 0.6329(3) 0.076(6) Uiso 0.38(2) 1 d PD C 2
H55B H -0.2449 -0.0001 0.6182 0.113 Uiso 0.38(2) 1 calc PR C 2
H55C H -0.2427 -0.0985 0.6272 0.113 Uiso 0.38(2) 1 calc PR C 2
H55D H -0.2165 -0.0525 0.6198 0.113 Uiso 0.38(2) 1 calc PR C 2
C560 C -0.1935(5) -0.1117(9) 0.7105(10) 0.21(2) Uiso 0.38(2) 1 d PD C 2
H56A H -0.1912 -0.1121 0.7413 0.322 Uiso 0.38(2) 1 calc PR C 2
H56B H -0.1725 -0.1142 0.7134 0.322 Uiso 0.38(2) 1 calc PR C 2
H56C H -0.2061 -0.1600 0.6928 0.322 Uiso 0.38(2) 1 calc PR C 2
C559 C -0.2323(6) -0.0011(17) 0.7032(12) 0.166(16) Uiso 0.38(2) 1 d PD C 2
H55E H -0.2381 0.0573 0.6943 0.249 Uiso 0.38(2) 1 calc PR C 2
H55F H -0.2212 -0.0059 0.7370 0.249 Uiso 0.38(2) 1 calc PR C 2
H55G H -0.2516 -0.0353 0.6897 0.249 Uiso 0.38(2) 1 calc PR C 2
C71 C -0.16023(10) 0.3714(3) 0.66774(16) 0.0379(10) Uani 1 1 d . . .
C72 C -0.18073(11) 0.3043(3) 0.64814(16) 0.0415(11) Uani 1 1 d . . .
C73 C -0.21179(11) 0.3114(4) 0.64111(16) 0.0457(12) Uani 1 1 d . . .
H73A H -0.2260 0.2659 0.6278 0.055 Uiso 1 1 calc R . .
C74 C -0.22182(12) 0.3806(4) 0.65261(18) 0.0485(13) Uani 1 1 d . . .
C75 C -0.19981(11) 0.4487(3) 0.67340(18) 0.0448(12) Uani 1 1 d . . .
H75A H -0.2065 0.4979 0.6819 0.054 Uiso 1 1 calc R . .
C76 C -0.16902(11) 0.4440(4) 0.68125(16) 0.0427(11) Uani 1 1 d . . .
C77 C -0.25564(13) 0.3918(4) 0.6446(2) 0.0621(16) Uani 1 1 d . . .
C78 C -0.27534(14) 0.3132(5) 0.6226(3) 0.083(2) Uani 1 1 d . . .
H78A H -0.2967 0.3209 0.6178 0.124 Uiso 1 1 calc R . .
H78B H -0.2652 0.2655 0.6431 0.124 Uiso 1 1 calc R . .
H78C H -0.2767 0.3029 0.5927 0.124 Uiso 1 1 calc R . .
C79 C -0.27202(15) 0.4644(5) 0.6122(3) 0.081(2) Uani 1 1 d . . .
H79A H -0.2934 0.4712 0.6077 0.121 Uiso 1 1 calc R . .
H79B H -0.2735 0.4534 0.5823 0.121 Uiso 1 1 calc R . .
H79C H -0.2597 0.5154 0.6257 0.121 Uiso 1 1 calc R . .
C80 C -0.25447(18) 0.4073(7) 0.6894(3) 0.100(3) Uani 1 1 d . . .
H80A H -0.2761 0.4147 0.6837 0.151 Uiso 1 1 calc R . .
H80B H -0.2421 0.4578 0.7038 0.151 Uiso 1 1 calc R . .
H80C H -0.2445 0.3597 0.7101 0.151 Uiso 1 1 calc R . .
C91 C -0.11162(12) 0.1187(3) 0.80371(18) 0.0454(12) Uani 1 1 d . . .
H91A H -0.1079 0.0656 0.8207 0.054 Uiso 1 1 calc R . .
H91B H -0.0913 0.1363 0.8063 0.054 Uiso 1 1 calc R . .
C92 C -0.17016(12) 0.2226(3) 0.63798(17) 0.0474(12) Uani 1 1 d . . .
H92A H -0.1500 0.2309 0.6380 0.057 Uiso 1 1 calc R . .
H92B H -0.1863 0.2027 0.6069 0.057 Uiso 1 1 calc R . .
C93 C -0.14633(11) 0.5146(4) 0.70647(18) 0.0460(12) Uani 1 1 d . . .
H93A H -0.1546 0.5666 0.6884 0.055 Uiso 1 1 calc R . .
H93B H -0.1255 0.5023 0.7094 0.055 Uiso 1 1 calc R . .
C94 C -0.10365(13) 0.4071(4) 0.86976(18) 0.0549(14) Uani 1 1 d . . .
H94A H -0.0816 0.4037 0.8759 0.066 Uiso 1 1 calc R . .
H94B H -0.1028 0.4251 0.8987 0.066 Uiso 1 1 calc R . .
C111 C 0.05367(11) 0.2747(3) 0.84467(15) 0.0379(10) Uani 1 1 d . . .
C112 C 0.07491(12) 0.2073(3) 0.85146(17) 0.0439(11) Uani 1 1 d . . .
C113 C 0.10145(13) 0.1937(3) 0.89558(18) 0.0475(12) Uani 1 1 d . . .
H11C H 0.1153 0.1490 0.8991 0.057 Uiso 1 1 calc R . .
C114 C 0.10864(11) 0.2412(4) 0.93403(15) 0.0489(13) Uani 1 1 d D D .
C115 C 0.08858(12) 0.3070(3) 0.92721(17) 0.0458(12) Uani 1 1 d . . .
H11D H 0.0933 0.3421 0.9527 0.055 Uiso 1 1 calc R . .
C116 C 0.06143(11) 0.3247(3) 0.88420(16) 0.0397(10) Uani 1 1 d . . .
C117 C 0.13856(13) 0.2260(4) 0.98133(17) 0.0614(15) Uani 1 1 d DU . .
C118 C 0.1319(3) 0.2450(8) 1.0206(3) 0.063(4) Uiso 0.466(12) 1 d PDU D 1
H11E H 0.1198 0.1991 1.0236 0.095 Uiso 0.466(12) 1 calc PR D 1
H11F H 0.1197 0.2967 1.0137 0.095 Uiso 0.466(12) 1 calc PR D 1
H11G H 0.1521 0.2514 1.0497 0.095 Uiso 0.466(12) 1 calc PR D 1
C119 C 0.1656(2) 0.2828(8) 0.9863(4) 0.079(4) Uiso 0.466(12) 1 d PDU D 1
H11H H 0.1761 0.2567 0.9711 0.119 Uiso 0.466(12) 1 calc PR D 1
H11I H 0.1810 0.2910 1.0192 0.119 Uiso 0.466(12) 1 calc PR D 1
H11J H 0.1568 0.3368 0.9718 0.119 Uiso 0.466(12) 1 calc PR D 1
C120 C 0.1489(3) 0.1345(5) 0.9848(4) 0.078(5) Uiso 0.466(12) 1 d PDU D 1
H12A H 0.1306 0.1004 0.9637 0.117 Uiso 0.466(12) 1 calc PR D 1
H12B H 0.1574 0.1148 1.0166 0.117 Uiso 0.466(12) 1 calc PR D 1
H12C H 0.1653 0.1301 0.9762 0.117 Uiso 0.466(12) 1 calc PR D 1
C618 C 0.1537(3) 0.3130(6) 1.0034(4) 0.088(5) Uiso 0.534(12) 1 d PD D 2
H61A H 0.1425 0.3368 1.0182 0.132 Uiso 0.534(12) 1 calc PR D 2
H61B H 0.1518 0.3508 0.9791 0.132 Uiso 0.534(12) 1 calc PR D 2
H61C H 0.1761 0.3055 1.0266 0.132 Uiso 0.534(12) 1 calc PR D 2
C619 C 0.1636(2) 0.1774(8) 0.9767(4) 0.082(4) Uiso 0.534(12) 1 d PD D 2
H61D H 0.1552 0.1227 0.9631 0.124 Uiso 0.534(12) 1 calc PR D 2
H61E H 0.1825 0.1702 1.0074 0.124 Uiso 0.534(12) 1 calc PR D 2
H61F H 0.1694 0.2082 0.9567 0.124 Uiso 0.534(12) 1 calc PR D 2
C620 C 0.1297(3) 0.1836(10) 1.0141(4) 0.125(7) Uiso 0.534(12) 1 d PD D 2
H62A H 0.1202 0.1292 1.0015 0.188 Uiso 0.534(12) 1 calc PR D 2
H62B H 0.1145 0.2184 1.0174 0.188 Uiso 0.534(12) 1 calc PR D 2
H62C H 0.1488 0.1762 1.0445 0.188 Uiso 0.534(12) 1 calc PR D 2
C121 C 0.04109(11) 0.3970(3) 0.87969(17) 0.0409(10) Uani 1 1 d . . .
H12D H 0.0540 0.4393 0.9033 0.049 Uiso 1 1 calc R . .
H12E H 0.0328 0.4227 0.8488 0.049 Uiso 1 1 calc R . .
C122 C -0.02446(12) 0.3134(3) 0.88610(16) 0.0402(11) Uani 1 1 d . . .
C123 C -0.00266(11) 0.3028(3) 0.87246(15) 0.0367(10) Uani 1 1 d . . .
H12F H -0.0002 0.2562 0.8570 0.044 Uiso 1 1 calc R . .
C124 C 0.07194(13) 0.1505(4) 0.8151(2) 0.0499(12) Uani 1 1 d . . .
H12G H 0.0900 0.1174 0.8225 0.060 Uiso 1 1 calc R . .
C125 C 0.05045(15) 0.0785(4) 0.7442(2) 0.0560(14) Uani 1 1 d . . .
H12H H 0.0405 0.0253 0.7452 0.067 Uiso 1 1 calc R . .
H12I H 0.0730 0.0677 0.7542 0.067 Uiso 1 1 calc R . .
C126 C 0.03345(14) 0.1139(4) 0.6959(2) 0.0549(14) Uani 1 1 d . . .
H12J H 0.0442 0.1655 0.6948 0.066 Uiso 1 1 calc R . .
H12K H 0.0339 0.0733 0.6740 0.066 Uiso 1 1 calc R . .
C127 C -0.05047(11) 0.2551(4) 0.88047(16) 0.0445(11) Uani 1 1 d . . .
H12L H -0.0444 0.1968 0.8791 0.053 Uiso 1 1 calc R . .
H12M H -0.0536 0.2604 0.9074 0.053 Uiso 1 1 calc R . .
C131 C -0.04316(11) 0.6401(3) 0.65327(16) 0.0404(11) Uani 1 1 d . . .
C132 C -0.07254(12) 0.6770(3) 0.62049(18) 0.0481(13) Uani 1 1 d . . .
C133 C -0.07808(14) 0.7044(4) 0.5778(2) 0.0613(17) Uani 1 1 d . . .
H13D H -0.0981 0.7288 0.5573 0.074 Uiso 1 1 calc R . .
C134 C -0.05591(13) 0.6981(4) 0.5635(2) 0.0602(17) Uani 1 1 d . . .
C135 C -0.02815(13) 0.6594(4) 0.59335(17) 0.0510(13) Uani 1 1 d . . .
H13E H -0.0129 0.6520 0.5840 0.061 Uiso 1 1 calc R . .
C136 C -0.02078(12) 0.6294(3) 0.63769(16) 0.0392(11) Uani 1 1 d . . .
C137 C -0.06190(16) 0.7273(7) 0.5160(3) 0.103(3) Uani 1 1 d U . .
C138 C -0.0580(2) 0.6479(8) 0.4894(3) 0.116(3) Uani 1 1 d U . .
H13A H -0.0366 0.6247 0.5080 0.174 Uiso 1 1 calc R . .
H13B H -0.0613 0.6657 0.4593 0.174 Uiso 1 1 calc R . .
H13F H -0.0737 0.6054 0.4849 0.174 Uiso 1 1 calc R . .
C139 C -0.09555(18) 0.7597(6) 0.4851(3) 0.108(3) Uani 1 1 d U . .
H13G H -0.0983 0.7764 0.4551 0.163 Uiso 1 1 calc R . .
H13H H -0.0992 0.8079 0.4998 0.163 Uiso 1 1 calc R . .
H13I H -0.1108 0.7157 0.4805 0.163 Uiso 1 1 calc R . .
C140 C -0.0380(2) 0.7945(7) 0.5224(3) 0.133(4) Uani 1 1 d U . .
H14A H -0.0165 0.7730 0.5419 0.200 Uiso 1 1 calc R . .
H14B H -0.0411 0.8433 0.5374 0.200 Uiso 1 1 calc R . .
H14C H -0.0411 0.8106 0.4922 0.200 Uiso 1 1 calc R . .
C141 C -0.09787(13) 0.6836(4) 0.6338(2) 0.0538(14) Uani 1 1 d . . .
H14D H -0.1135 0.7266 0.6146 0.065 Uiso 1 1 calc R . .
H14E H -0.0881 0.7004 0.6666 0.065 Uiso 1 1 calc R . .
C142 C -0.12704(11) 0.4722(4) 0.62587(16) 0.0443(12) Uani 1 1 d . . .
C143 C -0.10151(11) 0.5275(3) 0.64489(17) 0.0448(12) Uani 1 1 d . . .
H14F H -0.0799 0.5156 0.6661 0.054 Uiso 1 1 calc R . .
C144 C 0.00878(11) 0.5852(3) 0.66254(15) 0.0378(10) Uani 1 1 d . . .
H14G H 0.0214 0.5831 0.6484 0.045 Uiso 1 1 calc R . .
C145 C 0.05015(12) 0.5020(4) 0.72051(18) 0.0473(12) Uani 1 1 d . . .
H14H H 0.0674 0.5350 0.7455 0.057 Uiso 1 1 calc R . .
H14I H 0.0553 0.4935 0.6958 0.057 Uiso 1 1 calc R . .
C146 C 0.04777(11) 0.4188(3) 0.73940(16) 0.0410(11) Uani 1 1 d . . .
H14J H 0.0320 0.3832 0.7141 0.049 Uiso 1 1 calc R . .
H14K H 0.0685 0.3900 0.7540 0.049 Uiso 1 1 calc R . .
O1W O 0.0000 0.056(3) 0.7500 0.053(10) Uiso 0.12 2 d SP . .
O11 O -0.07961(8) 0.2751(2) 0.83850(11) 0.0443(8) Uani 1 1 d . . .
O31 O -0.10860(8) 0.4089(2) 0.77785(12) 0.0442(8) Uani 1 1 d . . .
H31A H -0.1008 0.3720 0.7984 0.066 Uiso 1 1 calc R . .
O51 O -0.11597(8) 0.2198(2) 0.73274(12) 0.0476(8) Uani 1 1 d . . .
H51G H -0.1222 0.2593 0.7137 0.071 Uiso 1 1 calc R . .
O71 O -0.12945(7) 0.3643(2) 0.67537(11) 0.0401(8) Uani 1 1 d . . .
O111 O 0.02870(7) 0.2932(2) 0.80477(11) 0.0374(7) Uani 1 1 d . . .
O112 O 0.00050(9) 0.1322(2) 0.68263(13) 0.0483(9) Uani 1 1 d . . .
O131 O -0.03816(8) 0.6202(2) 0.69378(11) 0.0410(8) Uani 1 1 d . . .
O132 O 0.03825(7) 0.4333(2) 0.77300(10) 0.0355(7) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O131 Cd1 O131 113.58(18) . 2_556
O131 Cd1 N134 96.22(13) . 2_556
O131 Cd1 N134 81.91(13) 2_556 2_556
O131 Cd1 N134 81.90(13) . .
O131 Cd1 N134 96.22(13) 2_556 .
N134 Cd1 N134 176.6(2) 2_556 .
O131 Cd1 O132 149.15(11) . .
O131 Cd1 O132 87.19(12) 2_556 .
N134 Cd1 O132 109.65(12) 2_556 .
N134 Cd1 O132 73.00(12) . .
O131 Cd1 O132 87.19(12) . 2_556
O131 Cd1 O132 149.15(11) 2_556 2_556
N134 Cd1 O132 72.99(13) 2_556 2_556
N134 Cd1 O132 109.65(12) . 2_556
O132 Cd1 O132 84.72(15) . 2_556
O111 Cd2 O111 95.29(17) . 2_556
O111 Cd2 N114 133.65(15) . 2_556
O111 Cd2 N114 82.69(15) 2_556 2_556
O111 Cd2 N114 82.69(15) . .
O111 Cd2 N114 133.65(15) 2_556 .
N114 Cd2 N114 130.6(3) 2_556 .
O111 Cd2 O1W 132.36(8) . .
O111 Cd2 O1W 132.35(9) 2_556 .
N114 Cd2 O1W 65.30(13) 2_556 .
N114 Cd2 O1W 65.31(13) . .
O111 Cd2 O112 137.67(12) . .
O111 Cd2 O112 80.73(12) 2_556 .
N114 Cd2 O112 87.96(15) 2_556 .
N114 Cd2 O112 71.16(15) . .
O1W Cd2 O112 64.59(8) . .
O111 Cd2 O112 80.73(12) . 2_556
O111 Cd2 O112 137.67(12) 2_556 2_556
N114 Cd2 O112 71.16(15) 2_556 2_556
N114 Cd2 O112 87.96(15) . 2_556
O1W Cd2 O112 64.59(8) . 2_556
O112 Cd2 O112 129.18(17) . 2_556
C123 N111 N112 110.9(4) . .
C123 N111 C121 129.5(4) . .
N112 N111 C121 119.5(4) . .
N113 N112 N111 106.2(4) . .
N112 N113 C122 109.3(4) . .
C124 N114 C125 118.2(5) . .
C124 N114 Cd2 124.6(4) . .
C125 N114 Cd2 116.8(4) . .
C143 N131 N132 112.0(5) . .
C143 N131 C141 128.0(4) . .
N132 N131 C141 119.9(5) . .
N133 N132 N131 106.7(5) . .
N132 N133 C142 109.4(4) . .
C144 N134 C145 119.1(4) . .
C144 N134 Cd1 128.8(3) . .
C145 N134 Cd1 112.1(3) . .
C12 C11 O11 120.0(5) . .
C12 C11 C16 123.8(5) . .
O11 C11 C16 116.1(5) . .
C11 C12 C13 117.2(5) . .
C11 C12 C91 122.8(5) . .
C13 C12 C91 119.9(6) . .
C14 C13 C12 123.5(6) . .
C14 C13 H13C 118.2 . .
C12 C13 H13C 118.2 . .
C13 C14 C15 116.9(5) . .
C13 C14 C17 123.1(5) . .
C15 C14 C17 120.0(5) . .
C14 C15 C16 123.1(5) . .
C14 C15 H15A 118.4 . .
C16 C15 H15A 118.4 . .
C11 C16 C15 115.5(5) . .
C11 C16 C94 124.0(5) . .
C15 C16 C94 120.4(5) . .
C20 C17 C14 111.0(5) . .
C20 C17 C520 132.3(7) . .
C14 C17 C520 110.2(6) . .
C20 C17 C518 76.4(11) . .
C14 C17 C518 110.1(7) . .
C520 C17 C518 110.5(7) . .
C20 C17 C18 112.0(5) . .
C14 C17 C18 108.8(5) . .
C520 C17 C18 29.8(7) . .
C518 C17 C18 133.4(9) . .
C20 C17 C519 34.5(10) . .
C14 C17 C519 109.1(7) . .
C520 C17 C519 108.0(7) . .
C518 C17 C519 108.8(7) . .
C18 C17 C519 81.1(9) . .
C20 C17 C19 107.0(5) . .
C14 C17 C19 110.1(5) . .
C520 C17 C19 80.1(8) . .
C518 C17 C19 33.4(11) . .
C18 C17 C19 108.0(6) . .
C519 C17 C19 133.7(10) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C17 C518 H51A 109.5 . .
C17 C518 H51B 109.5 . .
H51A C518 H51B 109.5 . .
C17 C518 H51C 109.5 . .
H51A C518 H51C 109.5 . .
H51B C518 H51C 109.5 . .
C17 C519 H51D 109.5 . .
C17 C519 H51E 109.5 . .
H51D C519 H51E 109.5 . .
C17 C519 H51F 109.5 . .
H51D C519 H51F 109.5 . .
H51E C519 H51F 109.5 . .
C17 C520 H52A 109.5 . .
C17 C520 H52B 109.5 . .
H52A C520 H52B 109.5 . .
C17 C520 H52C 109.5 . .
H52A C520 H52C 109.5 . .
H52B C520 H52C 109.5 . .
O31 C31 C32 125.3(5) . .
O31 C31 C36 115.5(5) . .
C32 C31 C36 119.2(5) . .
C31 C32 C33 119.9(5) . .
C31 C32 C94 120.8(5) . .
C33 C32 C94 119.2(5) . .
C32 C33 C34 121.7(5) . .
C32 C33 H33A 119.2 . .
C34 C33 H33A 119.2 . .
C35 C34 C33 117.5(5) . .
C35 C34 C37 123.0(5) . .
C33 C34 C37 119.5(5) . .
C36 C35 C34 121.9(6) . .
C36 C35 H35A 119.0 . .
C34 C35 H35A 119.0 . .
C35 C36 C31 119.8(5) . .
C35 C36 C93 121.5(5) . .
C31 C36 C93 118.3(5) . .
C38 C37 C539 137.5(10) . .
C38 C37 C34 110.4(5) . .
C539 C37 C34 110.6(7) . .
C38 C37 C39 111.1(6) . .
C539 C37 C39 42.3(14) . .
C34 C37 C39 110.5(5) . .
C38 C37 C538 64.7(15) . .
C539 C37 C538 110.0(8) . .
C34 C37 C538 110.2(8) . .
C39 C37 C538 137.4(10) . .
C38 C37 C540 45.9(15) . .
C539 C37 C540 109.4(8) . .
C34 C37 C540 108.3(7) . .
C39 C37 C540 69.7(14) . .
C538 C37 C540 108.3(8) . .
C38 C37 C40 109.6(6) . .
C539 C37 C40 67.2(14) . .
C34 C37 C40 107.8(5) . .
C39 C37 C40 107.3(5) . .
C538 C37 C40 47.3(15) . .
C540 C37 C40 142.2(10) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C37 C538 H53A 109.5 . .
C37 C538 H53B 109.5 . .
H53A C538 H53B 109.5 . .
C37 C538 H53C 109.5 . .
H53A C538 H53C 109.5 . .
H53B C538 H53C 109.5 . .
C37 C539 H53D 109.5 . .
C37 C539 H53E 109.5 . .
H53D C539 H53E 109.5 . .
C37 C539 H53F 109.5 . .
H53D C539 H53F 109.5 . .
H53E C539 H53F 109.5 . .
C37 C540 H54A 109.5 . .
C37 C540 H54B 109.5 . .
H54A C540 H54B 109.5 . .
C37 C540 H54C 109.5 . .
H54A C540 H54C 109.5 . .
H54B C540 H54C 109.5 . .
O71 C42 C142 112.0(4) . .
O71 C42 H42A 109.2 . .
C142 C42 H42A 109.2 . .
O71 C42 H42B 109.2 . .
C142 C42 H42B 109.2 . .
H42A C42 H42B 107.9 . .
O51 C51 C52 123.6(5) . .
O51 C51 C56 115.4(5) . .
C52 C51 C56 120.9(5) . .
C51 C52 C53 118.9(5) . .
C51 C52 C92 120.8(5) . .
C53 C52 C92 120.2(5) . .
C54 C53 C52 123.3(5) . .
C54 C53 H53G 118.3 . .
C52 C53 H53G 118.3 . .
C53 C54 C55 116.9(5) . .
C53 C54 C57 125.0(5) . .
C55 C54 C57 118.0(5) . .
C56 C55 C54 121.2(5) . .
C56 C55 H55A 119.4 . .
C54 C55 H55A 119.4 . .
C51 C56 C55 118.6(5) . .
C51 C56 C91 121.3(5) . .
C55 C56 C91 119.7(5) . .
C60 C57 C560 128.2(10) . .
C60 C57 C54 112.0(5) . .
C560 C57 C54 109.8(7) . .
C60 C57 C558 24.9(9) . .
C560 C57 C558 110.5(7) . .
C54 C57 C558 110.3(6) . .
C60 C57 C59 109.1(6) . .
C560 C57 C59 83.6(13) . .
C54 C57 C59 109.6(5) . .
C558 C57 C59 129.2(9) . .
C60 C57 C559 85.3(11) . .
C560 C57 C559 109.5(7) . .
C54 C57 C559 107.8(7) . .
C558 C57 C559 108.9(7) . .
C59 C57 C559 27.6(13) . .
C60 C57 C58 110.1(6) . .
C560 C57 C58 26.0(13) . .
C54 C57 C58 107.9(5) . .
C558 C57 C58 88.1(10) . .
C59 C57 C58 108.2(6) . .
C559 C57 C58 131.6(12) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C57 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C57 C558 H55B 109.5 . .
C57 C558 H55C 109.5 . .
H55B C558 H55C 109.5 . .
C57 C558 H55D 109.5 . .
H55B C558 H55D 109.5 . .
H55C C558 H55D 109.5 . .
C57 C560 H56A 109.5 . .
C57 C560 H56B 109.5 . .
H56A C560 H56B 109.5 . .
C57 C560 H56C 109.5 . .
H56A C560 H56C 109.5 . .
H56B C560 H56C 109.5 . .
C57 C559 H55E 109.5 . .
C57 C559 H55F 109.5 . .
H55E C559 H55F 109.5 . .
C57 C559 H55G 109.5 . .
H55E C559 H55G 109.5 . .
H55F C559 H55G 109.5 . .
C72 C71 C76 122.4(4) . .
C72 C71 O71 118.4(4) . .
C76 C71 O71 119.2(4) . .
C71 C72 C73 118.1(5) . .
C71 C72 C92 122.2(4) . .
C73 C72 C92 119.4(4) . .
C74 C73 C72 122.2(5) . .
C74 C73 H73A 118.9 . .
C72 C73 H73A 118.9 . .
C73 C74 C75 118.3(5) . .
C73 C74 C77 123.9(5) . .
C75 C74 C77 117.8(5) . .
C76 C75 C74 121.4(5) . .
C76 C75 H75A 119.3 . .
C74 C75 H75A 119.3 . .
C75 C76 C71 117.7(5) . .
C75 C76 C93 118.9(5) . .
C71 C76 C93 123.3(4) . .
C80 C77 C79 109.2(7) . .
C80 C77 C78 108.6(7) . .
C79 C77 C78 108.1(6) . .
C80 C77 C74 110.4(5) . .
C79 C77 C74 110.3(5) . .
C78 C77 C74 110.2(6) . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C77 C79 H79A 109.5 . .
C77 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C77 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C77 C80 H80A 109.5 . .
C77 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C77 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C12 C91 C56 110.7(4) . .
C12 C91 H91A 109.5 . .
C56 C91 H91A 109.5 . .
C12 C91 H91B 109.5 . .
C56 C91 H91B 109.5 . .
H91A C91 H91B 108.1 . .
C72 C92 C52 110.6(4) . .
C72 C92 H92A 109.5 . .
C52 C92 H92A 109.5 . .
C72 C92 H92B 109.5 . .
C52 C92 H92B 109.5 . .
H92A C92 H92B 108.1 . .
C76 C93 C36 110.9(4) . .
C76 C93 H93A 109.5 . .
C36 C93 H93A 109.5 . .
C76 C93 H93B 109.5 . .
C36 C93 H93B 109.5 . .
H93A C93 H93B 108.0 . .
C16 C94 C32 112.3(4) . .
C16 C94 H94A 109.1 . .
C32 C94 H94A 109.1 . .
C16 C94 H94B 109.1 . .
C32 C94 H94B 109.1 . .
H94A C94 H94B 107.9 . .
O111 C111 C116 119.6(4) . .
O111 C111 C112 124.0(4) . .
C116 C111 C112 116.4(4) . .
C113 C112 C111 119.6(5) . .
C113 C112 C124 115.3(4) . .
C111 C112 C124 125.1(5) . .
C114 C113 C112 124.1(5) . .
C114 C113 H11C 118.0 . .
C112 C113 H11C 118.0 . .
C115 C114 C113 116.3(4) . .
C115 C114 C117 121.2(4) . .
C113 C114 C117 122.4(4) . .
C114 C115 C116 123.2(5) . .
C114 C115 H11D 118.4 . .
C116 C115 H11D 118.4 . .
C115 C116 C111 120.5(5) . .
C115 C116 C121 119.9(4) . .
C111 C116 C121 119.6(4) . .
C619 C117 C620 112.2(6) . .
C619 C117 C118 135.7(7) . .
C620 C117 C118 38.3(7) . .
C619 C117 C120 43.0(7) . .
C620 C117 C120 73.9(8) . .
C118 C117 C120 109.2(6) . .
C619 C117 C114 111.8(5) . .
C620 C117 C114 110.1(6) . .
C118 C117 C114 110.4(5) . .
C120 C117 C114 109.5(6) . .
C619 C117 C119 68.1(7) . .
C620 C117 C119 136.2(8) . .
C118 C117 C119 109.1(6) . .
C120 C117 C119 109.0(6) . .
C114 C117 C119 109.6(5) . .
C619 C117 C618 106.9(6) . .
C620 C117 C618 107.0(6) . .
C118 C117 C618 70.9(7) . .
C120 C117 C618 138.7(7) . .
C114 C117 C618 108.6(5) . .
C119 C117 C618 41.7(6) . .
C117 C118 H11E 109.5 . .
C117 C118 H11F 109.5 . .
H11E C118 H11F 109.5 . .
C117 C118 H11G 109.5 . .
H11E C118 H11G 109.5 . .
H11F C118 H11G 109.5 . .
C117 C119 H11H 109.5 . .
C117 C119 H11I 109.5 . .
H11H C119 H11I 109.5 . .
C117 C119 H11J 109.5 . .
H11H C119 H11J 109.5 . .
H11I C119 H11J 109.5 . .
C117 C120 H12A 109.5 . .
C117 C120 H12B 109.5 . .
H12A C120 H12B 109.5 . .
C117 C120 H12C 109.5 . .
H12A C120 H12C 109.5 . .
H12B C120 H12C 109.5 . .
C117 C618 H61A 109.5 . .
C117 C618 H61B 109.5 . .
H61A C618 H61B 109.5 . .
C117 C618 H61C 109.5 . .
H61A C618 H61C 109.5 . .
H61B C618 H61C 109.5 . .
C117 C619 H61D 109.5 . .
C117 C619 H61E 109.5 . .
H61D C619 H61E 109.5 . .
C117 C619 H61F 109.5 . .
H61D C619 H61F 109.5 . .
H61E C619 H61F 109.5 . .
C117 C620 H62A 109.5 . .
C117 C620 H62B 109.5 . .
H62A C620 H62B 109.5 . .
C117 C620 H62C 109.5 . .
H62A C620 H62C 109.5 . .
H62B C620 H62C 109.5 . .
N111 C121 C116 111.4(4) . .
N111 C121 H12D 109.3 . .
C116 C121 H12D 109.3 . .
N111 C121 H12E 109.3 . .
C116 C121 H12E 109.3 . .
H12D C121 H12E 108.0 . .
N113 C122 C123 109.1(5) . .
N113 C122 C127 121.9(4) . .
C123 C122 C127 129.0(5) . .
N111 C123 C122 104.4(4) . .
N111 C123 H12F 127.8 . .
C122 C123 H12F 127.8 . .
N114 C124 C112 127.6(5) . .
N114 C124 H12G 116.2 . .
C112 C124 H12G 116.2 . .
N114 C125 C126 107.6(5) . .
N114 C125 H12H 110.2 . .
C126 C125 H12H 110.2 . .
N114 C125 H12I 110.2 . .
C126 C125 H12I 110.2 . .
H12H C125 H12I 108.5 . .
O112 C126 C125 109.1(4) . .
O112 C126 H12J 109.9 . .
C125 C126 H12J 109.9 . .
O112 C126 H12K 109.9 . .
C125 C126 H12K 109.9 . .
H12J C126 H12K 108.3 . .
O11 C127 C122 109.7(4) . .
O11 C127 H12L 109.7 . .
C122 C127 H12L 109.7 . .
O11 C127 H12M 109.7 . .
C122 C127 H12M 109.7 . .
H12L C127 H12M 108.2 . .
O131 C131 C132 119.8(5) . .
O131 C131 C136 125.0(4) . .
C132 C131 C136 115.2(4) . .
C133 C132 C131 121.7(5) . .
C133 C132 C141 121.1(5) . .
C131 C132 C141 117.3(5) . .
C132 C133 C134 123.4(5) . .
C132 C133 H13D 118.3 . .
C134 C133 H13D 118.3 . .
C135 C134 C133 116.1(5) . .
C135 C134 C137 119.9(6) . .
C133 C134 C137 123.9(6) . .
C134 C135 C136 123.7(6) . .
C134 C135 H13E 118.1 . .
C136 C135 H13E 118.1 . .
C135 C136 C131 119.9(5) . .
C135 C136 C144 115.0(5) . .
C131 C136 C144 125.0(4) . .
C140 C137 C139 109.9(8) . .
C140 C137 C134 109.7(6) . .
C139 C137 C134 112.7(7) . .
C140 C137 C138 109.9(9) . .
C139 C137 C138 106.2(8) . .
C134 C137 C138 108.3(7) . .
C137 C138 H13A 109.5 . .
C137 C138 H13B 109.5 . .
H13A C138 H13B 109.5 . .
C137 C138 H13F 109.5 . .
H13A C138 H13F 109.5 . .
H13B C138 H13F 109.5 . .
C137 C139 H13G 109.5 . .
C137 C139 H13H 109.5 . .
H13G C139 H13H 109.5 . .
C137 C139 H13I 109.5 . .
H13G C139 H13I 109.5 . .
H13H C139 H13I 109.5 . .
C137 C140 H14A 109.5 . .
C137 C140 H14B 109.5 . .
H14A C140 H14B 109.5 . .
C137 C140 H14C 109.5 . .
H14A C140 H14C 109.5 . .
H14B C140 H14C 109.5 . .
C132 C141 N131 109.8(5) . .
C132 C141 H14D 109.7 . .
N131 C141 H14D 109.7 . .
C132 C141 H14E 109.7 . .
N131 C141 H14E 109.7 . .
H14D C141 H14E 108.2 . .
N133 C142 C143 107.7(5) . .
N133 C142 C42 124.2(5) . .
C143 C142 C42 128.1(5) . .
N131 C143 C142 104.2(4) . .
N131 C143 H14F 127.9 . .
C142 C143 H14F 127.9 . .
N134 C144 C136 127.2(4) . .
N134 C144 H14G 116.4 . .
C136 C144 H14G 116.4 . .
N134 C145 C146 110.7(4) . .
N134 C145 H14H 109.5 . .
C146 C145 H14H 109.5 . .
N134 C145 H14I 109.5 . .
C146 C145 H14I 109.5 . .
H14H C145 H14I 108.1 . .
O132 C146 C145 107.9(4) . .
O132 C146 H14J 110.1 . .
C145 C146 H14J 110.1 . .
O132 C146 H14K 110.1 . .
C145 C146 H14K 110.1 . .
H14J C146 H14K 108.4 . .
C11 O11 C127 113.8(4) . .
C31 O31 H31A 109.5 . .
C51 O51 H51G 109.5 . .
C71 O71 C42 114.1(4) . .
C111 O111 Cd2 124.0(3) . .
C126 O112 Cd2 108.6(3) . .
C131 O131 Cd1 131.1(3) . .
C146 O132 Cd1 112.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O131 2.229(3) .
Cd1 O131 2.229(3) 2_556
Cd1 N134 2.268(4) 2_556
Cd1 N134 2.268(4) .
Cd1 O132 2.407(3) .
Cd1 O132 2.407(3) 2_556
Cd2 O111 2.238(3) .
Cd2 O111 2.238(3) 2_556
Cd2 N114 2.265(5) 2_556
Cd2 N114 2.265(5) .
Cd2 O1W 2.30(4) .
Cd2 O112 2.508(4) .
Cd2 O112 2.508(4) 2_556
N111 C123 1.323(6) .
N111 N112 1.360(5) .
N111 C121 1.470(6) .
N112 N113 1.302(6) .
N113 C122 1.332(7) .
N114 C124 1.265(7) .
N114 C125 1.477(7) .
N131 C143 1.322(7) .
N131 N132 1.349(6) .
N131 C141 1.516(8) .
N132 N133 1.306(8) .
N133 C142 1.355(7) .
N134 C144 1.283(6) .
N134 C145 1.478(6) .
C11 C12 1.369(8) .
C11 O11 1.403(6) .
C11 C16 1.415(8) .
C12 C13 1.395(7) .
C12 C91 1.487(8) .
C13 C14 1.389(8) .
C13 H13C 0.9500 .
C14 C15 1.393(9) .
C14 C17 1.528(6) .
C15 C16 1.416(8) .
C15 H15A 0.9500 .
C16 C94 1.482(9) .
C17 C20 1.518(7) .
C17 C520 1.533(8) .
C17 C518 1.533(9) .
C17 C18 1.537(7) .
C17 C519 1.556(9) .
C17 C19 1.574(7) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C518 H51A 0.9800 .
C518 H51B 0.9800 .
C518 H51C 0.9800 .
C519 H51D 0.9800 .
C519 H51E 0.9800 .
C519 H51F 0.9800 .
C520 H52A 0.9800 .
C520 H52B 0.9800 .
C520 H52C 0.9800 .
C31 O31 1.362(6) .
C31 C32 1.374(7) .
C31 C36 1.428(8) .
C32 C33 1.393(8) .
C32 C94 1.542(8) .
C33 C34 1.408(9) .
C33 H33A 0.9500 .
C34 C35 1.387(8) .
C34 C37 1.534(7) .
C35 C36 1.373(8) .
C35 H35A 0.9500 .
C36 C93 1.525(7) .
C37 C38 1.520(7) .
C37 C539 1.529(9) .
C37 C39 1.538(7) .
C37 C538 1.539(9) .
C37 C540 1.552(9) .
C37 C40 1.561(7) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C538 H53A 0.9800 .
C538 H53B 0.9800 .
C538 H53C 0.9800 .
C539 H53D 0.9800 .
C539 H53E 0.9800 .
C539 H53F 0.9800 .
C540 H54A 0.9800 .
C540 H54B 0.9800 .
C540 H54C 0.9800 .
C42 O71 1.450(6) .
C42 C142 1.492(8) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C51 O51 1.376(6) .
C51 C52 1.379(7) .
C51 C56 1.396(8) .
C52 C53 1.383(8) .
C52 C92 1.533(8) .
C53 C54 1.377(8) .
C53 H53G 0.9500 .
C54 C55 1.411(8) .
C54 C57 1.534(7) .
C55 C56 1.407(8) .
C55 H55A 0.9500 .
C56 C91 1.531(7) .
C57 C60 1.525(7) .
C57 C560 1.530(9) .
C57 C558 1.536(8) .
C57 C59 1.545(8) .
C57 C559 1.552(9) .
C57 C58 1.556(7) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C558 H55B 0.9800 .
C558 H55C 0.9800 .
C558 H55D 0.9800 .
C560 H56A 0.9800 .
C560 H56B 0.9800 .
C560 H56C 0.9800 .
C559 H55E 0.9800 .
C559 H55F 0.9800 .
C559 H55G 0.9800 .
C71 C72 1.390(7) .
C71 C76 1.393(7) .
C71 O71 1.396(5) .
C72 C73 1.417(7) .
C72 C92 1.509(8) .
C73 C74 1.344(8) .
C73 H73A 0.9500 .
C74 C75 1.443(7) .
C74 C77 1.544(7) .
C75 C76 1.391(7) .
C75 H75A 0.9500 .
C76 C93 1.510(7) .
C77 C80 1.490(11) .
C77 C79 1.517(10) .
C77 C78 1.532(9) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C111 O111 1.310(6) .
C111 C116 1.425(7) .
C111 C112 1.435(7) .
C112 C113 1.406(7) .
C112 C124 1.467(8) .
C113 C114 1.379(7) .
C113 H11C 0.9500 .
C114 C115 1.379(7) .
C114 C117 1.539(6) .
C115 C116 1.409(7) .
C115 H11D 0.9500 .
C116 C121 1.485(7) .
C117 C619 1.522(7) .
C117 C620 1.525(8) .
C117 C118 1.534(7) .
C117 C120 1.537(7) .
C117 C119 1.541(8) .
C117 C618 1.578(8) .
C118 H11E 0.9800 .
C118 H11F 0.9800 .
C118 H11G 0.9800 .
C119 H11H 0.9800 .
C119 H11I 0.9800 .
C119 H11J 0.9800 .
C120 H12A 0.9800 .
C120 H12B 0.9800 .
C120 H12C 0.9800 .
C618 H61A 0.9800 .
C618 H61B 0.9800 .
C618 H61C 0.9800 .
C619 H61D 0.9800 .
C619 H61E 0.9800 .
C619 H61F 0.9800 .
C620 H62A 0.9800 .
C620 H62B 0.9800 .
C620 H62C 0.9800 .
C121 H12D 0.9900 .
C121 H12E 0.9900 .
C122 C123 1.362(7) .
C122 C127 1.511(7) .
C123 H12F 0.9500 .
C124 H12G 0.9500 .
C125 C126 1.508(9) .
C125 H12H 0.9900 .
C125 H12I 0.9900 .
C126 O112 1.467(7) .
C126 H12J 0.9900 .
C126 H12K 0.9900 .
C127 O11 1.444(6) .
C127 H12L 0.9900 .
C127 H12M 0.9900 .
C131 O131 1.290(6) .
C131 C132 1.423(7) .
C131 C136 1.438(7) .
C132 C133 1.384(8) .
C132 C141 1.513(8) .
C133 C134 1.390(9) .
C133 H13D 0.9500 .
C134 C135 1.363(8) .
C134 C137 1.534(9) .
C135 C136 1.422(7) .
C135 H13E 0.9500 .
C136 C144 1.438(7) .
C137 C140 1.522(11) .
C137 C139 1.526(11) .
C137 C138 1.620(16) .
C138 H13A 0.9800 .
C138 H13B 0.9800 .
C138 H13F 0.9800 .
C139 H13G 0.9800 .
C139 H13H 0.9800 .
C139 H13I 0.9800 .
C140 H14A 0.9800 .
C140 H14B 0.9800 .
C140 H14C 0.9800 .
C141 H14D 0.9900 .
C141 H14E 0.9900 .
C142 C143 1.395(7) .
C143 H14F 0.9500 .
C144 H14G 0.9500 .
C145 C146 1.508(7) .
C145 H14H 0.9900 .
C145 H14I 0.9900 .
C146 O132 1.434(5) .
C146 H14J 0.9900 .
C146 H14K 0.9900 .
O31 H31A 0.8400 .
O51 H51G 0.8400 .
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
C123 N111 N112 N113 1.2(6) .
C121 N111 N112 N113 -179.9(4) .
N111 N112 N113 C122 -1.7(6) .
O111 Cd2 N114 C124 24.5(5) .
O111 Cd2 N114 C124 114.8(5) 2_556
N114 Cd2 N114 C124 -119.3(5) 2_556
O1W Cd2 N114 C124 -119.3(5) .
O112 Cd2 N114 C124 170.7(5) .
O112 Cd2 N114 C124 -56.4(5) 2_556
O111 Cd2 N114 C125 -162.8(4) .
O111 Cd2 N114 C125 -72.5(5) 2_556
N114 Cd2 N114 C125 53.4(4) 2_556
O1W Cd2 N114 C125 53.4(4) .
O112 Cd2 N114 C125 -16.6(4) .
O112 Cd2 N114 C125 116.3(4) 2_556
C143 N131 N132 N133 -0.4(7) .
C141 N131 N132 N133 178.2(5) .
N131 N132 N133 C142 0.7(7) .
O131 Cd1 N134 C144 1.3(4) .
O131 Cd1 N134 C144 -111.7(4) 2_556
N134 Cd1 N134 C144 -55.4(4) 2_556
O132 Cd1 N134 C144 163.2(4) .
O132 Cd1 N134 C144 85.4(4) 2_556
O131 Cd1 N134 C145 -179.6(3) .
O131 Cd1 N134 C145 67.3(3) 2_556
N134 Cd1 N134 C145 123.7(3) 2_556
O132 Cd1 N134 C145 -17.8(3) .
O132 Cd1 N134 C145 -95.6(3) 2_556
O11 C11 C12 C13 -177.2(4) .
C16 C11 C12 C13 -1.9(8) .
O11 C11 C12 C91 -1.5(8) .
C16 C11 C12 C91 173.8(5) .
C11 C12 C13 C14 0.0(8) .
C91 C12 C13 C14 -175.8(5) .
C12 C13 C14 C15 0.8(8) .
C12 C13 C14 C17 -177.5(5) .
C13 C14 C15 C16 0.3(8) .
C17 C14 C15 C16 178.6(5) .
C12 C11 C16 C15 2.8(8) .
O11 C11 C16 C15 178.3(4) .
C12 C11 C16 C94 -173.9(5) .
O11 C11 C16 C94 1.5(7) .
C14 C15 C16 C11 -2.0(8) .
C14 C15 C16 C94 174.9(5) .
C13 C14 C17 C20 -127.0(7) .
C15 C14 C17 C20 54.8(7) .
C13 C14 C17 C520 77.8(10) .
C15 C14 C17 C520 -100.4(10) .
C13 C14 C17 C518 -44.4(13) .
C15 C14 C17 C518 137.5(13) .
C13 C14 C17 C18 109.4(7) .
C15 C14 C17 C18 -68.7(8) .
C13 C14 C17 C519 -163.8(12) .
C15 C14 C17 C519 18.1(12) .
C13 C14 C17 C19 -8.7(8) .
C15 C14 C17 C19 173.1(6) .
O31 C31 C32 C33 178.9(5) .
C36 C31 C32 C33 0.9(8) .
O31 C31 C32 C94 -4.5(8) .
C36 C31 C32 C94 177.6(5) .
C31 C32 C33 C34 -0.3(9) .
C94 C32 C33 C34 -177.0(5) .
C32 C33 C34 C35 0.0(9) .
C32 C33 C34 C37 177.3(5) .
C33 C34 C35 C36 -0.4(8) .
C37 C34 C35 C36 -177.6(5) .
C34 C35 C36 C31 1.0(8) .
C34 C35 C36 C93 173.9(5) .
O31 C31 C36 C35 -179.4(4) .
C32 C31 C36 C35 -1.3(7) .
O31 C31 C36 C93 7.5(6) .
C32 C31 C36 C93 -174.3(5) .
C35 C34 C37 C38 -134.0(7) .
C33 C34 C37 C38 48.9(8) .
C35 C34 C37 C539 34.6(17) .
C33 C34 C37 C539 -142.6(16) .
C35 C34 C37 C39 -10.7(8) .
C33 C34 C37 C39 172.2(6) .
C35 C34 C37 C538 156.4(18) .
C33 C34 C37 C538 -20.8(18) .
C35 C34 C37 C540 -85.2(17) .
C33 C34 C37 C540 97.6(17) .
C35 C34 C37 C40 106.3(7) .
C33 C34 C37 C40 -70.9(7) .
O51 C51 C52 C53 179.7(5) .
C56 C51 C52 C53 -1.3(9) .
O51 C51 C52 C92 -3.9(8) .
C56 C51 C52 C92 175.1(5) .
C51 C52 C53 C54 -0.3(10) .
C92 C52 C53 C54 -176.8(6) .
C52 C53 C54 C55 -0.5(10) .
C52 C53 C54 C57 179.0(6) .
C53 C54 C55 C56 3.0(9) .
C57 C54 C55 C56 -176.6(5) .
O51 C51 C56 C55 -177.2(5) .
C52 C51 C56 C55 3.7(8) .
O51 C51 C56 C91 10.2(8) .
C52 C51 C56 C91 -168.9(5) .
C54 C55 C56 C51 -4.6(9) .
C54 C55 C56 C91 168.1(5) .
C53 C54 C57 C60 -6.2(10) .
C55 C54 C57 C60 173.4(8) .
C53 C54 C57 C560 142.5(16) .
C55 C54 C57 C560 -37.9(16) .
C53 C54 C57 C558 20.5(14) .
C55 C54 C57 C558 -160.0(13) .
C53 C54 C57 C59 -127.3(8) .
C55 C54 C57 C59 52.2(8) .
C53 C54 C57 C559 -98.2(16) .
C55 C54 C57 C559 81.3(15) .
C53 C54 C57 C58 115.1(8) .
C55 C54 C57 C58 -65.3(8) .
C76 C71 C72 C73 1.1(7) .
O71 C71 C72 C73 179.1(4) .
C76 C71 C72 C92 -173.7(4) .
O71 C71 C72 C92 4.3(7) .
C71 C72 C73 C74 0.2(7) .
C92 C72 C73 C74 175.2(5) .
C72 C73 C74 C75 -0.9(8) .
C72 C73 C74 C77 178.6(5) .
C73 C74 C75 C76 0.4(8) .
C77 C74 C75 C76 -179.2(5) .
C74 C75 C76 C71 0.9(7) .
C74 C75 C76 C93 -175.3(5) .
C72 C71 C76 C75 -1.6(7) .
O71 C71 C76 C75 -179.6(4) .
C72 C71 C76 C93 174.3(5) .
O71 C71 C76 C93 -3.6(7) .
C73 C74 C77 C80 120.6(7) .
C75 C74 C77 C80 -59.8(8) .
C73 C74 C77 C79 -118.6(7) .
C75 C74 C77 C79 60.9(7) .
C73 C74 C77 C78 0.7(8) .
C75 C74 C77 C78 -179.8(5) .
C11 C12 C91 C56 -115.3(6) .
C13 C12 C91 C56 60.3(7) .
C51 C56 C91 C12 78.0(6) .
C55 C56 C91 C12 -94.5(6) .
C71 C72 C92 C52 103.4(5) .
C73 C72 C92 C52 -71.3(6) .
C51 C52 C92 C72 -73.0(6) .
C53 C52 C92 C72 103.4(6) .
C75 C76 C93 C36 59.1(6) .
C71 C76 C93 C36 -116.8(5) .
C35 C36 C93 C76 -99.7(6) .
C31 C36 C93 C76 73.2(6) .
C11 C16 C94 C32 101.8(6) .
C15 C16 C94 C32 -74.7(6) .
C31 C32 C94 C16 -65.6(7) .
C33 C32 C94 C16 111.1(6) .
O111 C111 C112 C113 178.7(5) .
C116 C111 C112 C113 0.5(7) .
O111 C111 C112 C124 0.5(8) .
C116 C111 C112 C124 -177.7(5) .
C111 C112 C113 C114 0.6(9) .
C124 C112 C113 C114 179.0(5) .
C112 C113 C114 C115 -2.0(8) .
C112 C113 C114 C117 -177.9(5) .
C113 C114 C115 C116 2.2(8) .
C117 C114 C115 C116 178.1(5) .
C114 C115 C116 C111 -1.1(8) .
C114 C115 C116 C121 -179.8(5) .
O111 C111 C116 C115 -178.5(4) .
C112 C111 C116 C115 -0.3(7) .
O111 C111 C116 C121 0.1(7) .
C112 C111 C116 C121 178.3(4) .
C115 C114 C117 C619 -155.5(7) .
C113 C114 C117 C619 20.2(8) .
C115 C114 C117 C620 79.0(9) .
C113 C114 C117 C620 -105.2(8) .
C115 C114 C117 C118 38.1(8) .
C113 C114 C117 C118 -146.1(7) .
C115 C114 C117 C120 158.4(7) .
C113 C114 C117 C120 -25.9(8) .
C115 C114 C117 C119 -82.0(8) .
C113 C114 C117 C119 93.7(8) .
C115 C114 C117 C618 -37.8(8) .
C113 C114 C117 C618 137.9(7) .
C123 N111 C121 C116 -36.3(7) .
N112 N111 C121 C116 145.1(4) .
C115 C116 C121 N111 -94.8(6) .
C111 C116 C121 N111 86.5(5) .
N112 N113 C122 C123 1.7(6) .
N112 N113 C122 C127 -179.0(5) .
N112 N111 C123 C122 -0.2(5) .
C121 N111 C123 C122 -179.0(4) .
N113 C122 C123 N111 -0.9(6) .
C127 C122 C123 N111 179.9(5) .
C125 N114 C124 C112 -179.4(5) .
Cd2 N114 C124 C112 -6.8(9) .
C113 C112 C124 N114 167.4(6) .
C111 C112 C124 N114 -14.3(9) .
C124 N114 C125 C126 -141.6(6) .
Cd2 N114 C125 C126 45.2(6) .
N114 C125 C126 O112 -57.7(6) .
N113 C122 C127 O11 87.5(6) .
C123 C122 C127 O11 -93.4(6) .
O131 C131 C132 C133 175.6(5) .
C136 C131 C132 C133 -3.4(7) .
O131 C131 C132 C141 -5.6(7) .
C136 C131 C132 C141 175.4(5) .
C131 C132 C133 C134 0.3(9) .
C141 C132 C133 C134 -178.5(6) .
C132 C133 C134 C135 2.8(10) .
C132 C133 C134 C137 179.2(7) .
C133 C134 C135 C136 -2.6(9) .
C137 C134 C135 C136 -179.2(6) .
C134 C135 C136 C131 -0.6(8) .
C134 C135 C136 C144 175.8(5) .
O131 C131 C136 C135 -175.4(5) .
C132 C131 C136 C135 3.6(7) .
O131 C131 C136 C144 8.6(8) .
C132 C131 C136 C144 -172.5(5) .
C135 C134 C137 C140 -64.1(12) .
C133 C134 C137 C140 119.6(9) .
C135 C134 C137 C139 173.1(7) .
C133 C134 C137 C139 -3.2(12) .
C135 C134 C137 C138 55.9(8) .
C133 C134 C137 C138 -120.4(8) .
C133 C132 C141 N131 99.2(6) .
C131 C132 C141 N131 -79.6(6) .
C143 N131 C141 C132 57.2(7) .
N132 N131 C141 C132 -121.1(5) .
N132 N133 C142 C143 -0.8(6) .
N132 N133 C142 C42 178.4(5) .
O71 C42 C142 N133 -93.8(6) .
O71 C42 C142 C143 85.3(6) .
N132 N131 C143 C142 -0.1(6) .
C141 N131 C143 C142 -178.5(5) .
N133 C142 C143 N131 0.5(6) .
C42 C142 C143 N131 -178.7(5) .
C145 N134 C144 C136 176.6(5) .
Cd1 N134 C144 C136 -4.4(7) .
C135 C136 C144 N134 -175.9(5) .
C131 C136 C144 N134 0.4(8) .
C144 N134 C145 C146 -135.5(5) .
Cd1 N134 C145 C146 45.4(5) .
N134 C145 C146 O132 -55.6(5) .
C12 C11 O11 C127 -94.3(6) .
C16 C11 O11 C127 90.2(5) .
C122 C127 O11 C11 -149.6(4) .
C72 C71 O71 C42 82.2(5) .
C76 C71 O71 C42 -99.8(5) .
C142 C42 O71 C71 78.5(5) .
C116 C111 O111 Cd2 -150.5(3) .
C112 C111 O111 Cd2 31.5(6) .
O111 Cd2 O111 C111 -170.0(4) 2_556
N114 Cd2 O111 C111 105.1(4) 2_556
N114 Cd2 O111 C111 -36.6(3) .
O1W Cd2 O111 C111 10.0(4) .
O112 Cd2 O111 C111 -87.9(4) .
O112 Cd2 O111 C111 52.5(3) 2_556
C125 C126 O112 Cd2 42.8(5) .
O111 Cd2 O112 C126 40.1(4) .
O111 Cd2 O112 C126 127.8(3) 2_556
N114 Cd2 O112 C126 -149.3(3) 2_556
N114 Cd2 O112 C126 -14.8(3) .
O1W Cd2 O112 C126 -85.7(3) .
O112 Cd2 O112 C126 -85.7(3) 2_556
C132 C131 O131 Cd1 168.6(3) .
C136 C131 O131 Cd1 -12.5(7) .
O131 Cd1 O131 C131 100.3(4) 2_556
N134 Cd1 O131 C131 -175.9(4) 2_556
N134 Cd1 O131 C131 7.0(4) .
O132 Cd1 O131 C131 -28.5(5) .
O132 Cd1 O131 C131 -103.3(4) 2_556
C145 C146 O132 Cd1 38.2(4) .
O131 Cd1 O132 C146 25.1(4) .
O131 Cd1 O132 C146 -109.3(3) 2_556
N134 Cd1 O132 C146 170.3(3) 2_556
N134 Cd1 O132 C146 -11.9(3) .
O132 Cd1 O132 C146 100.5(3) 2_556
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 -0.003 -0.006 -0.008 11795 2314 ' '
