#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:15:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178943 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/72/4117232.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_4117232
loop_
_publ_author_name
'Stephen P. Argent'
'Alex Greenaway'
'Maria del Carmen Gimenez-Lopez'
'William Lewis'
'Harriott Nowell'
'Andrei N. Khlobystov'
'Alexander J. Blake'
'Neil R. Champness'
'Martin Schröder'
_publ_section_title
;
 High-Nuclearity Metal-Organic Nanospheres: A Cd66 Ball
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              55
_journal_page_last               58
_journal_paper_doi               10.1021/ja207845u
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C102 H94 N4 O22 Cd3, 4(C3 H7 N O)'
_chemical_formula_sum            'C114 H122 Cd3 N8 O26'
_chemical_formula_weight         2357.40
_chemical_name_systematic
; 
 ? 
;
_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           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.531(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.7593(11)
_cell_length_b                   16.0278(5)
_cell_length_c                   20.2686(6)
_cell_measurement_reflns_used    12258
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      71.21
_cell_measurement_theta_min      3.57
_cell_volume                     11818.6(6)
_computing_cell_refinement
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_computing_molecular_graphics    ' ?'
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.028
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32642
_diffrn_reflns_theta_full        71.35
_diffrn_reflns_theta_max         71.35
_diffrn_reflns_theta_min         3.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.878
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.290
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       obelisk
_exptl_crystal_F_000             4856
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.095
_platon_squeeze_details
;
;
_refine_diff_density_max         3.43
_refine_diff_density_min         -1.92
_refine_diff_density_rms         0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         11076
_refine_ls_number_restraints     642
_refine_ls_restrained_S_all      1.14
_refine_ls_R_factor_all          0.103
_refine_ls_R_factor_gt           0.0860
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.267
_refine_ls_wR_factor_ref         0.289
_reflns_number_gt                8116
_reflns_number_total             11076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja207845u_si_001_3.cif
_cod_data_source_block           spa112
_cod_database_code               4117232
#BEGIN Tags that were not found in dictionaries:
_nottingham_internal_coll_name   spa112
_nottingham_internal_coll_number 10011
_nottingham_internal_coll_client SPA/MS/NRC
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_time '60 and 180s'
_nottingham_internal_coll_frame_width '1 degree'
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_user   SPA
_nottingham_internal_coll_date   18/12/2010
_nottingham_internal_process_user WL
_nottingham_internal_process_date 20/12/2010
_nottingham_internal_solution_user SPA
_nottingham_internal_solution_date 20/12/2010
_nottingham_internal_refinement_user SPA
_nottingham_internal_refinement_date 18/01/2011
_nottingham_internal_validation_user AJB
_nottingham_internal_validation_date 22/3/2011
#END Tags that were not found in dictionaries
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 1.0000 0.00463(6) 0.2500 0.1013(3) Uani 1 2 d SDU . .
Cd2 Cd 1.027978(11) 0.42666(3) 0.45835(2) 0.0662(2) Uani 1 1 d DU . .
O1A O 0.9873(8) -0.1318(11) 0.2198(16) 0.109(7) Uiso 0.25 1 d PDU A -1
C2A C 1.0174(9) -0.1717(18) 0.2260(16) 0.113(10) Uiso 0.25 1 d PDU A -1
H2A H 1.0395 -0.1406 0.2399 0.136 Uiso 0.25 1 calc PR A -1
N3A N 1.0205(9) -0.2542(18) 0.2144(15) 0.139(11) Uiso 0.25 1 d PDU A -1
C4A C 0.9874(11) -0.300(3) 0.192(3) 0.150 Uiso 0.25 1 d PDU A -1
H4A1 H 0.9677 -0.2707 0.2056 0.225 Uiso 0.25 1 calc PR A -1
H4A2 H 0.9908 -0.3555 0.2137 0.225 Uiso 0.25 1 calc PR A -1
H4A3 H 0.9809 -0.3062 0.1424 0.225 Uiso 0.25 1 calc PR A -1
C5A C 1.0526(11) -0.302(3) 0.223(2) 0.135(15) Uiso 0.25 1 d PDU A -1
H5A1 H 1.0580 -0.3088 0.1781 0.202 Uiso 0.25 1 calc PR A -1
H5A2 H 1.0490 -0.3574 0.2407 0.202 Uiso 0.25 1 calc PR A -1
H5A3 H 1.0733 -0.2742 0.2545 0.202 Uiso 0.25 1 calc PR A -1
O1W O 1.0000 -0.1359(12) 0.2500 0.157(12) Uiso 0.50 2 d SPDU A 2
O2W O 1.0434(7) 0.043(2) 0.3665(10) 0.197(11) Uani 0.50 1 d PDU A 1
O2W' O 1.0458(7) -0.022(2) 0.3672(11) 0.205(12) Uani 0.50 1 d PDU A 2
O1B O 1.0157(4) 0.3098(10) 0.5129(10) 0.123(5) Uani 0.50 1 d PDU B 1
C2B C 0.9858(4) 0.2963(12) 0.5231(10) 0.124(5) Uani 0.50 1 d PDU B 1
H2B H 0.9722 0.3438 0.5301 0.149 Uiso 0.50 1 calc PR B 1
N3B N 0.9700(4) 0.2214(12) 0.5254(9) 0.143(6) Uani 0.50 1 d PDU B 1
C4B C 0.9858(8) 0.1505(14) 0.5056(12) 0.150(7) Uani 0.50 1 d PDU B 1
H4B1 H 0.9927 0.1622 0.4632 0.226 Uiso 0.50 1 calc PR B 1
H4B2 H 0.9682 0.1044 0.4979 0.226 Uiso 0.50 1 calc PR B 1
H4B3 H 1.0078 0.1352 0.5418 0.226 Uiso 0.50 1 calc PR B 1
C5B C 0.9376(6) 0.2081(19) 0.5448(17) 0.184(10) Uani 0.50 1 d PDU B 1
H5B1 H 0.9426 0.1706 0.5845 0.276 Uiso 0.50 1 calc PR B 1
H5B2 H 0.9191 0.1828 0.5067 0.276 Uiso 0.50 1 calc PR B 1
H5B3 H 0.9283 0.2615 0.5569 0.276 Uiso 0.50 1 calc PR B 1
O3W O 1.0012(7) 0.3061(11) 0.4881(12) 0.143(7) Uiso 0.50 1 d PDU B 2
O1C O 1.0481(2) 0.5462(4) 0.4157(5) 0.122(2) Uani 1 1 d DU B .
C2C C 1.0772(3) 0.5456(6) 0.3997(5) 0.099(2) Uani 1 1 d DU . .
H2C H 1.0754 0.5321 0.3533 0.118 Uiso 1 1 calc R B .
N3C N 1.1114(2) 0.5615(5) 0.4391(3) 0.089(2) Uani 1 1 d DU B .
C4C C 1.1178(3) 0.5798(6) 0.5089(4) 0.105(3) Uani 1 1 d DU . .
H4C1 H 1.0945 0.5948 0.5187 0.158 Uiso 1 1 calc R B .
H4C2 H 1.1350 0.6267 0.5207 0.158 Uiso 1 1 calc R . .
H4C3 H 1.1283 0.5308 0.5360 0.158 Uiso 1 1 calc R . .
C5C C 1.1439(3) 0.5461(8) 0.4157(6) 0.133(5) Uani 1 1 d DU . .
H5C1 H 1.1373 0.5470 0.3655 0.200 Uiso 1 1 calc R B .
H5C2 H 1.1542 0.4915 0.4321 0.200 Uiso 1 1 calc R . .
H5C3 H 1.1622 0.5896 0.4336 0.200 Uiso 1 1 calc R . .
C11 C 0.79759(12) 0.2918(3) 0.3073(2) 0.0408(10) Uani 1 1 d U . .
C12 C 0.78856(13) 0.2270(3) 0.2603(2) 0.0422(10) Uani 1 1 d U . .
H12 H 0.7899 0.1709 0.2758 0.051 Uiso 1 1 calc R . .
C13 C 0.77745(12) 0.2443(3) 0.1894(2) 0.0396(9) Uani 1 1 d U . .
C14 C 0.77663(12) 0.3262(3) 0.1681(2) 0.0397(9) Uani 1 1 d U . .
H14 H 0.7696 0.3379 0.1205 0.048 Uiso 1 1 calc R . .
C15 C 0.78566(12) 0.3919(3) 0.2139(2) 0.0398(9) Uani 1 1 d U . .
C16 C 0.79620(13) 0.3730(3) 0.2848(2) 0.0403(9) Uani 1 1 d U . .
H16 H 0.8024 0.4170 0.3172 0.048 Uiso 1 1 calc R . .
C21 C 0.80681(13) 0.2734(3) 0.3825(2) 0.0446(11) Uani 1 1 d U . .
C22 C 0.83442(14) 0.2165(4) 0.4153(2) 0.0505(12) Uani 1 1 d U . .
C23 C 0.83879(19) 0.1994(5) 0.4844(3) 0.0671(16) Uani 1 1 d U . .
H23 H 0.8569 0.1604 0.5071 0.081 Uiso 1 1 calc R . .
C24 C 0.8168(2) 0.2390(5) 0.5208(3) 0.0719(17) Uani 1 1 d U . .
H24 H 0.8202 0.2264 0.5679 0.086 Uiso 1 1 calc R . .
C25 C 0.79111(18) 0.2945(4) 0.4900(3) 0.0637(15) Uani 1 1 d U . .
H25 H 0.7764 0.3208 0.5153 0.076 Uiso 1 1 calc R . .
C26 C 0.78579(15) 0.3137(4) 0.4202(2) 0.0503(12) Uani 1 1 d U . .
H26 H 0.7680 0.3540 0.3987 0.060 Uiso 1 1 calc R . .
C31 C 0.86030(16) 0.1769(4) 0.3805(3) 0.0577(13) Uani 1 1 d U A .
C32 C 0.88134(16) 0.2266(4) 0.3481(3) 0.0590(13) Uani 1 1 d U . .
H32 H 0.8773 0.2851 0.3444 0.071 Uiso 1 1 calc R . .
C33 C 0.90814(19) 0.1903(5) 0.3214(3) 0.0721(17) Uani 1 1 d U A .
H33 H 0.9224 0.2246 0.3002 0.086 Uiso 1 1 calc R . .
C34 C 0.9141(3) 0.1063(6) 0.3255(4) 0.089(2) Uani 1 1 d U . .
C35 C 0.8928(3) 0.0560(5) 0.3556(5) 0.093(2) Uani 1 1 d U A .
H35 H 0.8960 -0.0028 0.3569 0.112 Uiso 1 1 calc R . .
C36 C 0.8664(2) 0.0931(5) 0.3841(4) 0.0792(19) Uani 1 1 d U . .
H36 H 0.8526 0.0588 0.4063 0.095 Uiso 1 1 calc R A .
C37 C 0.9440(3) 0.0656(6) 0.2995(5) 0.099(3) Uani 1 1 d U A .
O38 O 0.9626(2) 0.1127(5) 0.2707(4) 0.124(3) Uani 1 1 d U A .
O39 O 0.9498(3) -0.0071(5) 0.3059(5) 0.139(3) Uani 1 1 d U A .
C41 C 0.76682(13) 0.1749(3) 0.1389(2) 0.0396(9) Uani 1 1 d U . .
C42 C 0.78324(13) 0.1669(3) 0.0847(2) 0.0420(10) Uani 1 1 d U . .
C43 C 0.76933(14) 0.1055(3) 0.0345(2) 0.0460(11) Uani 1 1 d U . .
H43 H 0.7799 0.0994 -0.0028 0.055 Uiso 1 1 calc R . .
C44 C 0.74085(15) 0.0544(3) 0.0384(2) 0.0484(11) Uani 1 1 d U . .
H44 H 0.7317 0.0142 0.0035 0.058 Uiso 1 1 calc R . .
C45 C 0.72537(15) 0.0611(3) 0.0929(2) 0.0494(12) Uani 1 1 d U . .
H45 H 0.7062 0.0244 0.0964 0.059 Uiso 1 1 calc R . .
C46 C 0.73807(14) 0.1221(3) 0.1423(2) 0.0479(11) Uani 1 1 d U . .
H46 H 0.7270 0.1277 0.1790 0.057 Uiso 1 1 calc R . .
C51 C 0.81578(12) 0.2166(3) 0.0806(2) 0.0392(9) Uani 1 1 d U . .
C52 C 0.84691(13) 0.2212(3) 0.1355(2) 0.0437(10) Uani 1 1 d U . .
H52 H 0.8470 0.1944 0.1773 0.052 Uiso 1 1 calc R . .
C53 C 0.87769(13) 0.2641(3) 0.1300(2) 0.0464(10) Uani 1 1 d U . .
H53 H 0.8988 0.2658 0.1682 0.056 Uiso 1 1 calc R . .
C54 C 0.87852(13) 0.3047(3) 0.0702(2) 0.0450(10) Uani 1 1 d U . .
C55 C 0.84720(13) 0.3017(3) 0.0151(2) 0.0452(10) Uani 1 1 d U . .
H55 H 0.8470 0.3297 -0.0262 0.054 Uiso 1 1 calc R . .
C56 C 0.81615(13) 0.2582(3) 0.0201(2) 0.0428(10) Uani 1 1 d U . .
H56 H 0.7950 0.2566 -0.0180 0.051 Uiso 1 1 calc R . .
C57 C 0.91221(15) 0.3498(4) 0.0638(3) 0.0552(12) Uani 1 1 d U . .
O58 O 0.93973(12) 0.3527(3) 0.1142(2) 0.0742(13) Uani 1 1 d U . .
O59 O 0.91147(12) 0.3834(3) 0.0071(2) 0.0724(13) Uani 1 1 d U . .
C61 C 0.78363(13) 0.4802(3) 0.1907(2) 0.0401(9) Uani 1 1 d U . .
C62 C 0.81199(13) 0.5380(3) 0.2165(2) 0.0396(9) Uani 1 1 d U . .
C63 C 0.80710(16) 0.6231(3) 0.1963(2) 0.0489(11) Uani 1 1 d U . .
H63 H 0.8259 0.6628 0.2143 0.059 Uiso 1 1 calc R . .
C64 C 0.77441(17) 0.6478(4) 0.1497(2) 0.0538(13) Uani 1 1 d U . .
H64 H 0.7708 0.7047 0.1366 0.065 Uiso 1 1 calc R . .
C65 C 0.74762(17) 0.5908(4) 0.1228(2) 0.0569(14) Uani 1 1 d U . .
H65 H 0.7259 0.6078 0.0897 0.068 Uiso 1 1 calc R . .
C66 C 0.75194(15) 0.5071(4) 0.1437(2) 0.0517(12) Uani 1 1 d U . .
H66 H 0.7328 0.4683 0.1253 0.062 Uiso 1 1 calc R . .
C71 C 0.84854(13) 0.5149(3) 0.2627(2) 0.0418(9) Uani 1 1 d U B .
C72 C 0.86896(14) 0.4482(3) 0.2460(3) 0.0449(10) Uani 1 1 d U . .
H72 H 0.8586 0.4142 0.2073 0.054 Uiso 1 1 calc R . .
C73 C 0.90387(15) 0.4328(3) 0.2860(3) 0.0495(11) Uani 1 1 d U B .
H73 H 0.9177 0.3885 0.2740 0.059 Uiso 1 1 calc R . .
C74 C 0.91923(13) 0.4800(3) 0.3429(3) 0.0497(11) Uani 1 1 d U . .
C75 C 0.89889(16) 0.5449(4) 0.3599(3) 0.0548(12) Uani 1 1 d U B .
H75 H 0.9091 0.5780 0.3992 0.066 Uiso 1 1 calc R . .
C76 C 0.86375(15) 0.5614(3) 0.3197(3) 0.0496(11) Uani 1 1 d U . .
H76 H 0.8500 0.6056 0.3319 0.060 Uiso 1 1 calc R B .
C77 C 0.95706(16) 0.4615(5) 0.3854(3) 0.0659(15) Uani 1 1 d U B .
O78 O 0.97654(13) 0.4097(4) 0.3651(3) 0.0921(17) Uani 1 1 d U B .
O79 O 0.96951(13) 0.4972(4) 0.4420(3) 0.0949(19) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
O1W Cd1 O38 137.66(19) . .
O1A Cd1 O38 131.4(7) . .
O1A Cd1 O38 138.8(7) 2_755 .
O38 Cd1 O38 84.7(4) . 2_755
O1W Cd1 O39 85.63(19) . 2_755
O1A Cd1 O39 86.3(7) . 2_755
O1W Cd1 O39 85.63(19) . .
O1A Cd1 O39 85.3(7) . .
O1A Cd1 O39 86.3(7) 2_755 .
O38 Cd1 O39 53.0(2) . .
O38 Cd1 O39 135.6(3) 2_755 .
O39 Cd1 O39 171.3(4) 2_755 .
O1W Cd1 O2W 104.1(7) . .
O1A Cd1 O2W 121.0(11) . .
O1A Cd1 O2W 87.1(11) 2_755 .
O38 Cd1 O2W 85.6(8) . .
O38 Cd1 O2W 73.6(6) 2_755 .
O39 Cd1 O2W 93.5(7) 2_755 .
O39 Cd1 O2W 88.6(7) . .
O1W Cd1 O2W 104.1(7) . 2_755
O1A Cd1 O2W 87.1(11) . 2_755
O38 Cd1 O2W 73.6(6) . 2_755
O39 Cd1 O2W 93.5(7) . 2_755
O2W Cd1 O2W 151.9(14) . 2_755
O1W Cd1 O2W' 80.4(8) . .
O1A Cd1 O2W' 97.4(11) . .
O1A Cd1 O2W' 63.4(11) 2_755 .
O38 Cd1 O2W' 104.3(8) . .
O38 Cd1 O2W' 90.0(6) 2_755 .
O39 Cd1 O2W' 90.1(7) 2_755 .
O39 Cd1 O2W' 88.4(7) . .
O2W Cd1 O2W' 175.3(12) 2_755 .
O1W Cd1 O2W' 80.4(8) . 2_755
O38 Cd1 O2W' 90.0(6) . 2_755
O2W' Cd1 O2W' 160.8(15) . 2_755
O1W Cd1 C37 110.8(2) . .
O1A Cd1 C37 108.1(7) . .
O1A Cd1 C37 111.6(7) 2_755 .
O38 Cd1 C37 111.2(3) 2_755 .
O39 Cd1 C37 163.0(3) 2_755 .
O39 Cd1 C37 25.5(2) . .
O2W Cd1 C37 86.7(7) . .
O2W Cd1 C37 83.4(6) 2_755 .
O2W' Cd1 C37 96.6(8) . .
O2W' Cd1 C37 90.2(6) 2_755 .
O1B Cd2 O59 85.4(3) . 2_755
O1B Cd2 O1C 171.8(5) . .
O59 Cd2 O1C 87.9(2) 2_755 .
O1B Cd2 O3W 15.9(7) . .
O59 Cd2 O3W 97.8(6) 2_755 .
O1C Cd2 O3W 172.4(6) . .
O1B Cd2 O78 93.7(5) . .
O59 Cd2 O78 138.72(16) 2_755 .
O1C Cd2 O78 94.5(3) . .
O3W Cd2 O78 77.8(6) . .
O1B Cd2 O79 88.6(6) . 5_766
O59 Cd2 O79 94.97(15) 2_755 5_766
O1C Cd2 O79 87.1(3) . 5_766
O3W Cd2 O79 97.4(6) . 5_766
O78 Cd2 O79 126.29(17) . 5_766
O1B Cd2 O79 98.8(3) . .
O59 Cd2 O79 166.59(18) 2_755 .
O1C Cd2 O79 86.6(2) . .
O3W Cd2 O79 88.9(7) . .
O78 Cd2 O79 54.08(17) . .
O79 Cd2 O79 72.53(19) 5_766 .
O1B Cd2 O58 95.3(5) . 2_755
O59 Cd2 O58 54.98(14) 2_755 2_755
O1C Cd2 O58 84.9(2) . 2_755
O3W Cd2 O58 94.2(6) . 2_755
O78 Cd2 O58 84.15(16) . 2_755
O79 Cd2 O58 149.08(15) 5_766 2_755
O79 Cd2 O58 136.44(16) . 2_755
O1B Cd2 C57 89.7(4) . 2_755
O59 Cd2 C57 27.64(15) 2_755 2_755
O1C Cd2 C57 86.7(2) . 2_755
O3W Cd2 C57 96.0(6) . 2_755
O78 Cd2 C57 111.25(17) . 2_755
O79 Cd2 C57 122.42(16) 5_766 2_755
O79 Cd2 C57 163.24(17) . 2_755
O1B Cd2 C77 97.6(4) . .
O59 Cd2 C77 165.15(17) 2_755 .
O1C Cd2 C77 90.1(2) . .
O3W Cd2 C77 83.1(6) . .
O79 Cd2 C77 99.63(18) 5_766 .
O58 Cd2 C77 110.18(17) 2_755 .
C57 Cd2 C77 137.54(18) 2_755 .
C2A O1A Cd1 109.6(19) . .
O1A C2A N3A 126(2) . .
O1A C2A H2A 117.0 . .
N3A C2A H2A 117.0 . .
C2A N3A C5A 129(2) . .
C2A N3A C4A 117(2) . .
C5A N3A C4A 114(2) . .
N3A C4A H4A1 109.5 . .
N3A C4A H4A2 109.5 . .
H4A1 C4A H4A2 109.5 . .
N3A C4A H4A3 109.5 . .
H4A1 C4A H4A3 109.5 . .
H4A2 C4A H4A3 109.5 . .
N3A C5A H5A1 109.5 . .
N3A C5A H5A2 109.5 . .
H5A1 C5A H5A2 109.5 . .
N3A C5A H5A3 109.5 . .
H5A1 C5A H5A3 109.5 . .
H5A2 C5A H5A3 109.5 . .
C2B O1B Cd2 123.0(10) . .
O1B C2B N3B 127.1(18) . .
O1B C2B H2B 116.4 . .
N3B C2B H2B 116.4 . .
C2B N3B C4B 119.1(17) . .
C2B N3B C5B 125.2(19) . .
C4B N3B C5B 115.7(19) . .
N3B C4B H4B1 109.5 . .
N3B C4B H4B2 109.5 . .
H4B1 C4B H4B2 109.5 . .
N3B C4B H4B3 109.5 . .
H4B1 C4B H4B3 109.5 . .
H4B2 C4B H4B3 109.5 . .
N3B C5B H5B1 109.5 . .
N3B C5B H5B2 109.5 . .
H5B1 C5B H5B2 109.5 . .
N3B C5B H5B3 109.5 . .
H5B1 C5B H5B3 109.5 . .
H5B2 C5B H5B3 109.5 . .
C2C O1C Cd2 120.0(6) . .
O1C C2C N3C 128.7(9) . .
O1C C2C H2C 115.7 . .
N3C C2C H2C 115.7 . .
C2C N3C C4C 121.2(8) . .
C2C N3C C5C 122.3(8) . .
C4C N3C C5C 115.6(8) . .
N3C C4C H4C1 109.5 . .
N3C C4C H4C2 109.5 . .
H4C1 C4C H4C2 109.5 . .
N3C C4C H4C3 109.5 . .
H4C1 C4C H4C3 109.5 . .
H4C2 C4C H4C3 109.5 . .
N3C C5C H5C1 109.5 . .
N3C C5C H5C2 109.5 . .
H5C1 C5C H5C2 109.5 . .
N3C C5C H5C3 109.5 . .
H5C1 C5C H5C3 109.5 . .
H5C2 C5C H5C3 109.5 . .
C16 C11 C12 119.9(4) . .
C16 C11 C21 120.0(4) . .
C12 C11 C21 119.9(4) . .
C11 C12 C13 120.2(4) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C14 C13 C12 118.7(4) . .
C14 C13 C41 121.1(4) . .
C12 C13 C41 120.2(4) . .
C13 C14 C15 122.3(4) . .
C13 C14 H14 118.9 . .
C15 C14 H14 118.9 . .
C14 C15 C16 118.0(4) . .
C14 C15 C61 121.9(4) . .
C16 C15 C61 120.1(4) . .
C11 C16 C15 120.9(4) . .
C11 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C26 C21 C22 119.9(4) . .
C26 C21 C11 117.0(5) . .
C22 C21 C11 123.2(4) . .
C23 C22 C21 118.3(5) . .
C23 C22 C31 118.4(6) . .
C21 C22 C31 123.2(4) . .
C22 C23 C24 120.9(7) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C25 C24 C23 120.8(5) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C24 C25 C26 120.2(6) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
C21 C26 C25 119.9(6) . .
C21 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
C36 C31 C32 118.3(6) . .
C36 C31 C22 121.2(5) . .
C32 C31 C22 120.3(6) . .
C33 C32 C31 120.3(6) . .
C33 C32 H32 119.8 . .
C31 C32 H32 119.8 . .
C34 C33 C32 120.8(6) . .
C34 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
C33 C34 C35 119.6(7) . .
C33 C34 C37 121.9(7) . .
C35 C34 C37 118.5(8) . .
C34 C35 C36 119.4(7) . .
C34 C35 H35 120.3 . .
C36 C35 H35 120.3 . .
C31 C36 C35 121.5(6) . .
C31 C36 H36 119.2 . .
C35 C36 H36 119.2 . .
O39 C37 O38 121.7(9) . .
O39 C37 C34 121.1(9) . .
O38 C37 C34 117.2(8) . .
O39 C37 Cd1 63.5(6) . .
O38 C37 Cd1 58.2(5) . .
C34 C37 Cd1 175.3(7) . .
C37 O38 Cd1 94.3(6) . .
C37 O39 Cd1 90.9(6) . .
C46 C41 C42 119.7(4) . .
C46 C41 C13 119.3(4) . .
C42 C41 C13 120.7(4) . .
C41 C42 C43 118.1(4) . .
C41 C42 C51 122.6(4) . .
C43 C42 C51 119.2(4) . .
C44 C43 C42 121.4(4) . .
C44 C43 H43 119.3 . .
C42 C43 H43 119.3 . .
C43 C44 C45 120.2(4) . .
C43 C44 H44 119.9 . .
C45 C44 H44 119.9 . .
C44 C45 C46 119.5(4) . .
C44 C45 H45 120.2 . .
C46 C45 H45 120.2 . .
C45 C46 C41 121.0(4) . .
C45 C46 H46 119.5 . .
C41 C46 H46 119.5 . .
C52 C51 C56 118.2(4) . .
C52 C51 C42 121.3(4) . .
C56 C51 C42 120.5(4) . .
C53 C52 C51 120.9(4) . .
C53 C52 H52 119.6 . .
C51 C52 H52 119.6 . .
C52 C53 C54 121.4(5) . .
C52 C53 H53 119.3 . .
C54 C53 H53 119.3 . .
C53 C54 C55 118.2(4) . .
C53 C54 C57 121.5(5) . .
C55 C54 C57 120.3(4) . .
C56 C55 C54 120.7(4) . .
C56 C55 H55 119.6 . .
C54 C55 H55 119.6 . .
C55 C56 C51 120.5(4) . .
C55 C56 H56 119.7 . .
C51 C56 H56 119.7 . .
O58 C57 O59 122.7(5) . .
O58 C57 C54 119.1(5) . .
O59 C57 C54 118.2(5) . .
O58 C57 Cd2 64.6(3) . 2_755
O59 C57 Cd2 58.2(3) . 2_755
C54 C57 Cd2 175.4(4) . 2_755
C57 O58 Cd2 88.0(3) . 2_755
C57 O59 Cd2 94.2(3) . 2_755
C66 C61 C62 118.8(5) . .
C66 C61 C15 118.5(5) . .
C62 C61 C15 122.7(4) . .
C61 C62 C63 119.8(4) . .
C61 C62 C71 123.6(4) . .
C63 C62 C71 116.5(4) . .
C64 C63 C62 119.3(5) . .
C64 C63 H63 120.3 . .
C62 C63 H63 120.3 . .
C65 C64 C63 120.5(5) . .
C65 C64 H64 119.8 . .
C63 C64 H64 119.8 . .
C64 C65 C66 120.4(5) . .
C64 C65 H65 119.8 . .
C66 C65 H65 119.8 . .
C61 C66 C65 121.0(6) . .
C61 C66 H66 119.5 . .
C65 C66 H66 119.5 . .
C76 C71 C72 118.9(5) . .
C76 C71 C62 120.3(4) . .
C72 C71 C62 120.7(4) . .
C73 C72 C71 119.7(5) . .
C73 C72 H72 120.1 . .
C71 C72 H72 120.1 . .
C74 C73 C72 121.3(5) . .
C74 C73 H73 119.3 . .
C72 C73 H73 119.3 . .
C73 C74 C75 118.9(5) . .
C73 C74 C77 120.1(5) . .
C75 C74 C77 121.0(5) . .
C76 C75 C74 120.2(5) . .
C76 C75 H75 119.9 . .
C74 C75 H75 119.9 . .
C71 C76 C75 120.9(5) . .
C71 C76 H76 119.6 . .
C75 C76 H76 119.5 . .
O78 C77 O79 119.6(6) . .
O78 C77 C74 120.1(6) . .
O79 C77 C74 120.3(5) . .
O78 C77 Cd2 57.8(3) . .
O79 C77 Cd2 61.9(3) . .
C74 C77 Cd2 177.4(4) . .
C77 O78 Cd2 95.3(4) . .
C77 O79 Cd2 161.0(4) . 5_766
C77 O79 Cd2 91.0(4) . .
Cd2 O79 Cd2 107.47(19) 5_766 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1W 2.253(19) .
Cd1 O1A 2.286(18) .
Cd1 O38 2.344(7) .
Cd1 O39 2.462(8) .
Cd1 O2W 2.565(18) .
Cd1 O2W' 2.573(18) .
Cd2 O1B 2.286(11) .
Cd2 O59 2.311(4) 2_755
Cd2 O1C 2.312(7) .
Cd2 O3W 2.333(15) .
Cd2 O78 2.335(5) .
Cd2 O79 2.340(5) 5_766
Cd2 O79 2.423(4) .
Cd2 O58 2.452(4) 2_755
Cd2 C57 2.713(5) 2_755
O1A C2A 1.279(19) .
C2A N3A 1.353(19) .
C2A H2A 0.9500 .
N3A C5A 1.41(2) .
N3A C4A 1.41(2) .
C4A H4A1 0.9800 .
C4A H4A2 0.9800 .
C4A H4A3 0.9800 .
C5A H5A1 0.9800 .
C5A H5A2 0.9800 .
C5A H5A3 0.9800 .
O1B C2B 1.219(16) .
C2B N3B 1.348(18) .
C2B H2B 0.9500 .
N3B C4B 1.392(18) .
N3B C5B 1.398(18) .
C4B H4B1 0.9800 .
C4B H4B2 0.9800 .
C4B H4B3 0.9800 .
C5B H5B1 0.9800 .
C5B H5B2 0.9800 .
C5B H5B3 0.9800 .
O1C C2C 1.227(11) .
C2C N3C 1.346(11) .
C2C H2C 0.9500 .
N3C C4C 1.401(10) .
N3C C5C 1.452(12) .
C4C H4C1 0.9800 .
C4C H4C2 0.9800 .
C4C H4C3 0.9800 .
C5C H5C1 0.9800 .
C5C H5C2 0.9800 .
C5C H5C3 0.9800 .
C11 C16 1.376(7) .
C11 C12 1.388(7) .
C11 C21 1.500(6) .
C12 C13 1.413(6) .
C12 H12 0.9500 .
C13 C14 1.379(7) .
C13 C41 1.491(6) .
C14 C15 1.384(7) .
C14 H14 0.9500 .
C15 C16 1.417(6) .
C15 C61 1.487(7) .
C16 H16 0.9500 .
C21 C26 1.397(7) .
C21 C22 1.411(8) .
C22 C23 1.392(7) .
C22 C31 1.492(8) .
C23 C24 1.400(11) .
C23 H23 0.9500 .
C24 C25 1.341(11) .
C24 H24 0.9500 .
C25 C26 1.409(7) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C31 C36 1.362(10) .
C31 C32 1.405(7) .
C32 C33 1.395(9) .
C32 H32 0.9500 .
C33 C34 1.365(12) .
C33 H33 0.9500 .
C34 C35 1.389(12) .
C34 C37 1.517(13) .
C35 C36 1.408(12) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 O39 1.185(11) .
C37 O38 1.273(12) .
C41 C46 1.393(6) .
C41 C42 1.406(6) .
C42 C43 1.412(6) .
C42 C51 1.486(6) .
C43 C44 1.371(7) .
C43 H43 0.9500 .
C44 C45 1.386(7) .
C44 H44 0.9500 .
C45 C46 1.389(7) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C51 C52 1.388(7) .
C51 C56 1.398(6) .
C52 C53 1.380(7) .
C52 H52 0.9500 .
C53 C54 1.384(7) .
C53 H53 0.9500 .
C54 C55 1.392(7) .
C54 C57 1.499(7) .
C55 C56 1.391(6) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 O58 1.248(7) .
C57 O59 1.262(7) .
C57 Cd2 2.713(5) 2_755
O58 Cd2 2.452(4) 2_755
O59 Cd2 2.311(4) 2_755
C61 C66 1.384(7) .
C61 C62 1.407(7) .
C62 C63 1.422(7) .
C62 C71 1.492(7) .
C63 C64 1.396(8) .
C63 H63 0.9500 .
C64 C65 1.364(9) .
C64 H64 0.9500 .
C65 C66 1.402(8) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C71 C76 1.365(7) .
C71 C72 1.410(6) .
C72 C73 1.373(8) .
C72 H72 0.9500 .
C73 C74 1.371(8) .
C73 H73 0.9500 .
C74 C75 1.390(8) .
C74 C77 1.487(8) .
C75 C76 1.384(8) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C77 O78 1.248(8) .
C77 O79 1.255(8) .
O79 Cd2 2.340(5) 5_766
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
O1W Cd1 O1A C2A -49(2) . .
O1A Cd1 O1A C2A -49(2) 2_755 .
O38 Cd1 O1A C2A -168.4(16) . .
O38 Cd1 O1A C2A 47(3) 2_755 .
O39 Cd1 O1A C2A 37.7(19) 2_755 .
O39 Cd1 O1A C2A -140(2) . .
O2W Cd1 O1A C2A -54(2) . .
O2W Cd1 O1A C2A 127(2) 2_755 .
O2W' Cd1 O1A C2A -52(2) . .
O2W' Cd1 O1A C2A 128(2) 2_755 .
C37 Cd1 O1A C2A -151.4(18) . .
Cd1 O1A C2A N3A 178(2) . .
O1A C2A N3A C5A -178(3) . .
O1A C2A N3A C4A 1(3) . .
O59 Cd2 O1B C2B 170(2) 2_755 .
O1C Cd2 O1B C2B 134(3) . .
O3W Cd2 O1B C2B -49(3) . .
O78 Cd2 O1B C2B -51(2) . .
O79 Cd2 O1B C2B 75(2) 5_766 .
O79 Cd2 O1B C2B 3(2) . .
O58 Cd2 O1B C2B -136(2) 2_755 .
C57 Cd2 O1B C2B -162(2) 2_755 .
C77 Cd2 O1B C2B -24(2) . .
Cd2 O1B C2B N3B 148.2(16) . .
O1B C2B N3B C4B -9(3) . .
O1B C2B N3B C5B 172(2) . .
O1B Cd2 O1C C2C 61(4) . .
O59 Cd2 O1C C2C 24.4(8) 2_755 .
O3W Cd2 O1C C2C -114(5) . .
O78 Cd2 O1C C2C -114.3(8) . .
O79 Cd2 O1C C2C 119.5(8) 5_766 .
O79 Cd2 O1C C2C -167.9(9) . .
O58 Cd2 O1C C2C -30.6(8) 2_755 .
C57 Cd2 O1C C2C -3.2(8) 2_755 .
C77 Cd2 O1C C2C -140.9(8) . .
Cd2 O1C C2C N3C -88.4(12) . .
O1C C2C N3C C4C 1.8(15) . .
O1C C2C N3C C5C 170.5(11) . .
C16 C11 C12 C13 -0.9(7) . .
C21 C11 C12 C13 175.7(4) . .
C11 C12 C13 C14 1.5(7) . .
C11 C12 C13 C41 -178.4(4) . .
C12 C13 C14 C15 -1.2(7) . .
C41 C13 C14 C15 178.7(4) . .
C13 C14 C15 C16 0.3(6) . .
C13 C14 C15 C61 -178.1(4) . .
C12 C11 C16 C15 -0.1(7) . .
C21 C11 C16 C15 -176.7(4) . .
C14 C15 C16 C11 0.4(6) . .
C61 C15 C16 C11 178.8(4) . .
C16 C11 C21 C26 53.4(6) . .
C12 C11 C21 C26 -123.2(5) . .
C16 C11 C21 C22 -128.6(5) . .
C12 C11 C21 C22 54.8(6) . .
C26 C21 C22 C23 2.8(7) . .
C11 C21 C22 C23 -175.1(5) . .
C26 C21 C22 C31 -174.2(5) . .
C11 C21 C22 C31 7.9(7) . .
C21 C22 C23 C24 -1.3(8) . .
C31 C22 C23 C24 175.8(5) . .
C22 C23 C24 C25 -0.1(9) . .
C23 C24 C25 C26 0.0(9) . .
C22 C21 C26 C25 -2.9(7) . .
C11 C21 C26 C25 175.1(4) . .
C24 C25 C26 C21 1.5(8) . .
C23 C22 C31 C36 51.6(8) . .
C21 C22 C31 C36 -131.4(7) . .
C23 C22 C31 C32 -122.8(6) . .
C21 C22 C31 C32 54.2(7) . .
C36 C31 C32 C33 -1.0(9) . .
C22 C31 C32 C33 173.7(6) . .
C31 C32 C33 C34 0.8(11) . .
C32 C33 C34 C35 1.0(13) . .
C32 C33 C34 C37 -177.5(8) . .
C33 C34 C35 C36 -2.7(15) . .
C37 C34 C35 C36 175.9(9) . .
C32 C31 C36 C35 -0.8(12) . .
C22 C31 C36 C35 -175.3(8) . .
C34 C35 C36 C31 2.6(15) . .
C33 C34 C37 O39 176.9(11) . .
C35 C34 C37 O39 -1.7(17) . .
C33 C34 C37 O38 -3.0(16) . .
C35 C34 C37 O38 178.4(10) . .
C33 C34 C37 Cd1 4(10) . .
C35 C34 C37 Cd1 -174(9) . .
O1W Cd1 C37 O39 10.1(9) . .
O1A Cd1 C37 O39 27.9(12) . .
O1A Cd1 C37 O39 -8.1(12) 2_755 .
O38 Cd1 C37 O39 179.5(13) . .
O38 Cd1 C37 O39 -164.7(8) 2_755 .
O39 Cd1 C37 O39 175.1(5) 2_755 .
O2W Cd1 C37 O39 -93.7(10) . .
O2W Cd1 C37 O39 112.7(11) 2_755 .
O2W' Cd1 C37 O39 -72.1(11) . .
O2W' Cd1 C37 O39 89.9(12) 2_755 .
O1W Cd1 C37 O38 -169.4(6) . .
O1A Cd1 C37 O38 -151.6(11) . .
O1A Cd1 C37 O38 172.4(11) 2_755 .
O38 Cd1 C37 O38 15.8(9) 2_755 .
O39 Cd1 C37 O38 -4.4(17) 2_755 .
O39 Cd1 C37 O38 -179.5(13) . .
O2W Cd1 C37 O38 86.8(9) . .
O2W Cd1 C37 O38 -66.8(10) 2_755 .
O2W' Cd1 C37 O38 108.4(10) . .
O2W' Cd1 C37 O38 -89.6(11) 2_755 .
O1W Cd1 C37 C34 -177(10) . .
O1A Cd1 C37 C34 -159(10) . .
O1A Cd1 C37 C34 165(10) 2_755 .
O38 Cd1 C37 C34 -8(9) . .
O38 Cd1 C37 C34 8(10) 2_755 .
O39 Cd1 C37 C34 -12(10) 2_755 .
O39 Cd1 C37 C34 173(10) . .
O2W Cd1 C37 C34 79(10) . .
O2W Cd1 C37 C34 -74(10) 2_755 .
O2W' Cd1 C37 C34 101(10) . .
O2W' Cd1 C37 C34 -97(10) 2_755 .
O39 C37 O38 Cd1 -0.5(14) . .
C34 C37 O38 Cd1 179.3(9) . .
O1W Cd1 O38 C37 14.8(9) . .
O1A Cd1 O38 C37 37.1(13) . .
O1A Cd1 O38 C37 -10.8(15) 2_755 .
O38 Cd1 O38 C37 -165.2(9) 2_755 .
O39 Cd1 O38 C37 178.2(7) 2_755 .
O39 Cd1 O38 C37 0.3(7) . .
O2W Cd1 O38 C37 -91.3(9) . .
O2W Cd1 O38 C37 107.8(10) 2_755 .
O2W' Cd1 O38 C37 -76.6(9) . .
O2W' Cd1 O38 C37 90.4(11) 2_755 .
O38 C37 O39 Cd1 0.5(13) . .
C34 C37 O39 Cd1 -179.3(10) . .
O1W Cd1 O39 C37 -170.5(8) . .
O1A Cd1 O39 C37 -153.5(12) . .
O1A Cd1 O39 C37 172.4(11) 2_755 .
O38 Cd1 O39 C37 -0.3(7) . .
O38 Cd1 O39 C37 20.6(11) 2_755 .
O39 Cd1 O39 C37 -170.5(8) 2_755 .
O2W Cd1 O39 C37 85.3(11) . .
O2W Cd1 O39 C37 -66.7(11) 2_755 .
O2W' Cd1 O39 C37 109.0(11) . .
O2W' Cd1 O39 C37 -90.2(11) 2_755 .
C14 C13 C41 C46 -121.4(5) . .
C12 C13 C41 C46 58.6(7) . .
C14 C13 C41 C42 53.0(7) . .
C12 C13 C41 C42 -127.1(5) . .
C46 C41 C42 C43 1.0(8) . .
C13 C41 C42 C43 -173.4(5) . .
C46 C41 C42 C51 -175.3(5) . .
C13 C41 C42 C51 10.4(8) . .
C41 C42 C43 C44 -0.5(8) . .
C51 C42 C43 C44 175.8(5) . .
C42 C43 C44 C45 -1.1(9) . .
C43 C44 C45 C46 2.3(9) . .
C44 C45 C46 C41 -1.8(9) . .
C42 C41 C46 C45 0.2(8) . .
C13 C41 C46 C45 174.6(5) . .
C41 C42 C51 C52 50.7(7) . .
C43 C42 C51 C52 -125.5(5) . .
C41 C42 C51 C56 -131.3(5) . .
C43 C42 C51 C56 52.5(7) . .
C56 C51 C52 C53 -1.3(7) . .
C42 C51 C52 C53 176.7(4) . .
C51 C52 C53 C54 0.7(8) . .
C52 C53 C54 C55 0.4(8) . .
C52 C53 C54 C57 -178.7(5) . .
C53 C54 C55 C56 -0.8(7) . .
C57 C54 C55 C56 178.4(5) . .
C54 C55 C56 C51 0.1(7) . .
C52 C51 C56 C55 0.9(7) . .
C42 C51 C56 C55 -177.1(4) . .
C53 C54 C57 O58 -1.9(9) . .
C55 C54 C57 O58 178.9(6) . .
C53 C54 C57 O59 177.9(6) . .
C55 C54 C57 O59 -1.2(8) . .
C53 C54 C57 Cd2 140(5) . 2_755
C55 C54 C57 Cd2 -39(5) . 2_755
O59 C57 O58 Cd2 -3.0(7) . 2_755
C54 C57 O58 Cd2 176.9(5) . 2_755
O58 C57 O59 Cd2 3.2(7) . 2_755
C54 C57 O59 Cd2 -176.7(5) . 2_755
C14 C15 C61 C66 49.1(6) . .
C16 C15 C61 C66 -129.3(4) . .
C14 C15 C61 C62 -133.4(4) . .
C16 C15 C61 C62 48.2(6) . .
C66 C61 C62 C63 2.6(6) . .
C15 C61 C62 C63 -174.9(4) . .
C66 C61 C62 C71 -174.7(4) . .
C15 C61 C62 C71 7.8(6) . .
C61 C62 C63 C64 -1.5(6) . .
C71 C62 C63 C64 176.0(4) . .
C62 C63 C64 C65 -1.1(6) . .
C63 C64 C65 C66 2.6(7) . .
C62 C61 C66 C65 -1.2(6) . .
C15 C61 C66 C65 176.4(4) . .
C64 C65 C66 C61 -1.5(7) . .
C61 C62 C71 C76 -134.1(5) . .
C63 C62 C71 C76 48.5(6) . .
C61 C62 C71 C72 50.0(6) . .
C63 C62 C71 C72 -127.4(5) . .
C76 C71 C72 C73 -1.8(7) . .
C62 C71 C72 C73 174.2(4) . .
C71 C72 C73 C74 1.3(8) . .
C72 C73 C74 C75 -0.3(8) . .
C72 C73 C74 C77 179.8(5) . .
C73 C74 C75 C76 -0.1(8) . .
C77 C74 C75 C76 179.8(6) . .
C72 C71 C76 C75 1.4(8) . .
C62 C71 C76 C75 -174.6(5) . .
C74 C75 C76 C71 -0.4(8) . .
C73 C74 C77 O78 8.5(10) . .
C75 C74 C77 O78 -171.4(7) . .
C73 C74 C77 O79 -171.0(6) . .
C75 C74 C77 O79 9.1(10) . .
C73 C74 C77 Cd2 45(11) . .
C75 C74 C77 Cd2 -135(11) . .
O1B Cd2 C77 O78 -83.1(7) . .
O59 Cd2 C77 O78 17.8(11) 2_755 .
O1C Cd2 C77 O78 100.0(5) . .
O3W Cd2 C77 O78 -76.6(8) . .
O79 Cd2 C77 O78 -173.0(5) 5_766 .
O79 Cd2 C77 O78 -177.6(8) . .
O58 Cd2 C77 O78 15.4(6) 2_755 .
C57 Cd2 C77 O78 14.8(6) 2_755 .
O1B Cd2 C77 O79 94.5(7) . .
O59 Cd2 C77 O79 -164.6(7) 2_755 .
O1C Cd2 C77 O79 -82.4(5) . .
O3W Cd2 C77 O79 101.0(8) . .
O78 Cd2 C77 O79 177.6(8) . .
O79 Cd2 C77 O79 4.6(6) 5_766 .
O58 Cd2 C77 O79 -167.0(5) 2_755 .
C57 Cd2 C77 O79 -167.6(4) 2_755 .
O1B Cd2 C77 C74 -121(11) . .
O59 Cd2 C77 C74 -20(11) 2_755 .
O1C Cd2 C77 C74 62(11) . .
O3W Cd2 C77 C74 -114(11) . .
O78 Cd2 C77 C74 -38(11) . .
O79 Cd2 C77 C74 149(11) 5_766 .
O79 Cd2 C77 C74 145(11) . .
O58 Cd2 C77 C74 -22(11) 2_755 .
C57 Cd2 C77 C74 -23(11) 2_755 .
O79 C77 O78 Cd2 -2.4(8) . .
C74 C77 O78 Cd2 178.1(5) . .
O1B Cd2 O78 C77 99.6(6) . .
O59 Cd2 O78 C77 -173.2(4) 2_755 .
O1C Cd2 O78 C77 -81.1(5) . .
O3W Cd2 O78 C77 98.9(8) . .
O79 Cd2 O78 C77 8.6(6) 5_766 .
O79 Cd2 O78 C77 1.3(5) . .
O58 Cd2 O78 C77 -165.5(5) 2_755 .
C57 Cd2 O78 C77 -169.4(5) 2_755 .
O78 C77 O79 Cd2 -163.5(14) . 5_766
C74 C77 O79 Cd2 16(2) . 5_766
Cd2 C77 O79 Cd2 -165.8(19) . 5_766
O78 C77 O79 Cd2 2.3(8) . .
C74 C77 O79 Cd2 -178.2(6) . .
O1B Cd2 O79 C77 -89.5(7) . .
O59 Cd2 O79 C77 163.0(7) 2_755 .
O1C Cd2 O79 C77 96.8(5) . .
O3W Cd2 O79 C77 -77.1(7) . .
O78 Cd2 O79 C77 -1.3(5) . .
O79 Cd2 O79 C77 -175.2(7) 5_766 .
O58 Cd2 O79 C77 17.9(6) 2_755 .
C57 Cd2 O79 C77 30.1(10) 2_755 .
O1B Cd2 O79 Cd2 85.7(6) . 5_766
O59 Cd2 O79 Cd2 -21.8(11) 2_755 5_766
O1C Cd2 O79 Cd2 -88.0(3) . 5_766
O3W Cd2 O79 Cd2 98.1(6) . 5_766
O78 Cd2 O79 Cd2 173.9(4) . 5_766
O79 Cd2 O79 Cd2 0.0 5_766 5_766
O58 Cd2 O79 Cd2 -166.9(2) 2_755 5_766
C57 Cd2 O79 Cd2 -154.7(6) 2_755 5_766
C77 Cd2 O79 Cd2 175.2(7) . 5_766
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 0.143 0.000 -0.004 635 145 '3(C3 H7 N O)'
2 0.500 -0.138 0.250 93 29 '(C3 H7 N O)'
3 0.500 0.137 0.750 93 29 '(C3 H7 N O)'
4 0.857 0.000 0.258 634 146 '3(C3 H7 N O)'
5 0.000 0.363 0.250 93 29 '(C3 H7 N O)'
6 0.357 0.500 0.174 634 146 '3(C3 H7 N O)'
7 0.643 0.500 0.326 634 145 '3(C3 H7 N O)'
8 0.000 0.637 0.750 93 29 '(C3 H7 N O)'
