#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/72/4117230.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_4117230
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         'C927 H631 Cd66 N29 O233, 99.5(C3 H7 N O)'
_chemical_formula_sum            'C1225.5 H1327.5 Cd66 N128.5 O332.5'
_chemical_formula_weight         30595.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   57.7039(4)
_cell_length_b                   57.7039(4)
_cell_length_c                   70.9767(9)
_cell_measurement_reflns_used    70464
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      71.16
_cell_measurement_theta_min      3.23
_cell_volume                     204671(3)
_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 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.071
_diffrn_reflns_av_sigmaI/netI    0.086
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_k_min       -69
_diffrn_reflns_limit_l_max       86
_diffrn_reflns_limit_l_min       -80
_diffrn_reflns_number            242788
_diffrn_reflns_theta_full        71.31
_diffrn_reflns_theta_max         71.31
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.716
_exptl_absorpt_correction_T_max  0.575
_exptl_absorpt_correction_T_min  0.18
_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    1.489
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             92448
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.104
_platon_squeeze_details
;
;
_refine_diff_density_max         4.01
_refine_diff_density_min         -1.69
_refine_diff_density_rms         0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2806
_refine_ls_number_reflns         84615
_refine_ls_number_restraints     8172
_refine_ls_restrained_S_all      1.46
_refine_ls_R_factor_all          0.138
_refine_ls_R_factor_gt           0.0888
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.139P)²+1830.46P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.238
_refine_ls_wR_factor_ref         0.272
_reflns_number_gt                50800
_reflns_number_total             84615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja207845u_si_001_1.cif
_cod_data_source_block           spa128
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C1225.50 H1327.50 Cd66 N128.50 O332.50'
_cod_database_code               4117230
#BEGIN Tags that were not found in dictionaries:
_nottingham_internal_coll_name   SPA128
_nottingham_internal_coll_number 10197
_nottingham_internal_coll_client SPA/MS-NRC
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_time '50 and 200'
_nottingham_internal_coll_frame_width 1.0
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_user   SPA
_nottingham_internal_coll_date   5/3/2011
_nottingham_internal_process_user SPA/WL
_nottingham_internal_process_date 07/03/2011
_nottingham_internal_solution_user SPA
_nottingham_internal_solution_date 07/03/2011
_nottingham_internal_refinement_user SPA
_nottingham_internal_refinement_date 08/05/2011
_nottingham_internal_validation_user AJB
_nottingham_internal_validation_date 11/5/2011
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.37189(2) 0.56783(2) 0.347659(14) 0.0449(2) Uani 1 1 d .
Cd2 Cd 0.42455(2) 0.60118(2) 0.389486(13) 0.0452(2) Uani 1 1 d .
Cd3 Cd 0.46252(2) 0.66743(2) 0.372335(13) 0.0413(2) Uani 1 1 d .
Cd4 Cd 0.43089(2) 0.67728(2) 0.329844(14) 0.0425(2) Uani 1 1 d .
Cd5 Cd 0.37130(2) 0.62125(2) 0.315057(14) 0.0420(2) Uani 1 1 d .
Cd6 Cd 0.30644(2) 0.56693(2) 0.330525(15) 0.0445(2) Uani 1 1 d .
Cd7 Cd 0.25974(2) 0.52367(2) 0.364126(13) 0.0403(2) Uani 1 1 d .
Cd8 Cd 0.29357(2) 0.50910(2) 0.402997(13) 0.0434(2) Uani 1 1 d .
Cd9 Cd 0.36310(2) 0.53888(2) 0.399194(13) 0.0416(2) Uani 1 1 d .
Cd10 Cd 0.23353(2) 0.52795(2) 0.489579(14) 0.0458(2) Uani 1 1 d .
Cd11 Cd 0.23446(2) 0.59390(2) 0.508431(14) 0.0435(2) Uani 1 1 d .
Cd12 Cd 0.29904(2) 0.62798(2) 0.528408(13) 0.0391(2) Uani 1 1 d .
Cd13 Cd 0.33749(2) 0.59383(2) 0.517751(14) 0.0432(2) Uani 1 1 d .
Cd14 Cd 0.30459(2) 0.53636(2) 0.490052(14) 0.0431(2) Uani 1 1 d .
Cd15 Cd 0.26541(2) 0.50818(2) 0.447401(14) 0.0454(2) Uani 1 1 d .
Cd16 Cd 0.22493(2) 0.50740(2) 0.409917(13) 0.0404(2) Uani 1 1 d .
Cd17 Cd 0.18084(2) 0.53447(2) 0.424336(13) 0.0434(2) Uani 1 1 d .
Cd18 Cd 0.18783(2) 0.55513(2) 0.471418(13) 0.0449(2) Uani 1 1 d .
Cd19 Cd 0.40742(2) 0.578161(19) 0.439613(13) 0.0390(2) Uani 1 1 d .
Cd20 Cd 0.33792(2) 0.52863(2) 0.446495(13) 0.0392(2) Uani 1 1 d .
Cd21 Cd 0.37571(2) 0.57367(2) 0.484091(13) 0.0389(2) Uani 1 1 d .
Cd22 Cd 0.308836(19) 0.625234(19) 0.305926(13) 0.0365(2) Uani 1 1 d .
O23 O 0.44266(18) 0.64380(17) 0.39819(12) 0.037(2) Uani 1 1 d .
O24 O 0.3878(2) 0.66211(19) 0.32561(13) 0.043(2) Uani 1 1 d .
O25 O 0.3311(2) 0.6113(2) 0.32797(15) 0.050(3) Uani 1 1 d .
H25 H 0.3335 0.6202 0.3405 0.060 Uiso 1 1 calc R
O26 O 0.27319(18) 0.56221(18) 0.34900(13) 0.041(2) Uani 1 1 d .
O27 O 0.33107(18) 0.53766(19) 0.41701(12) 0.038(2) Uani 1 1 d .
O28 O 0.3908(2) 0.5810(2) 0.40984(14) 0.051(3) Uani 1 1 d .
H28 H 0.3809 0.5911 0.4109 0.061 Uiso 1 1 calc R
O29 O 0.27117(18) 0.63408(17) 0.51042(14) 0.040(2) Uani 1 1 d .
O30 O 0.33934(18) 0.5769(2) 0.49074(13) 0.041(2) Uani 1 1 d .
O31 O 0.3052(2) 0.5389(2) 0.45799(12) 0.052(3) Uani 1 1 d .
H31 H 0.3095 0.5572 0.4538 0.062 Uiso 1 1 calc R
O32 O 0.26742(19) 0.5221(2) 0.41779(13) 0.041(2) Uani 1 1 d .
O33 O 0.19194(19) 0.5696(2) 0.44233(12) 0.039(2) Uani 1 1 d .
O34 O 0.2185(2) 0.5977(2) 0.48082(14) 0.054(3) Uani 1 1 d .
H34 H 0.2334 0.6061 0.4714 0.065 Uiso 1 1 calc R
O35 O 0.24250(19) 0.54012(19) 0.38693(12) 0.037(2) Uani 1 1 d .
H35 H 0.2556 0.5583 0.3917 0.044 Uiso 1 1 calc R
O36 O 0.3333 0.6667 0.5149(2) 0.038(4) Uani 1 3 d S
H36 H 0.3333 0.6667 0.5008 0.046 Uiso 1 3 calc SR
O37 O 0.36945(19) 0.5709(2) 0.45286(12) 0.042(2) Uani 1 1 d .
O38 O 0.3333 0.6667 0.3177(2) 0.038(4) Uani 1 3 d S
N1W N 0.4076(2) 0.6217(2) 0.35136(18) 0.057(4) Uani 1 1 d D
O2W O 0.4249(2) 0.64635(18) 0.35266(13) 0.047(2) Uani 1 1 d D
O3W O 0.3920(2) 0.61153(19) 0.33722(14) 0.054(3) Uani 1 1 d D
O4W O 0.4033(2) 0.6051(2) 0.36448(16) 0.067(3) Uani 1 1 d DU
N1X N 0.3244(2) 0.5456(3) 0.36756(16) 0.054(3) Uani 1 1 d DU
O2X O 0.30182(17) 0.5346(2) 0.37604(12) 0.046(2) Uani 1 1 d DU
O3X O 0.34476(19) 0.5446(2) 0.37333(13) 0.054(3) Uani 1 1 d DU
O4X O 0.3284(2) 0.5587(3) 0.35249(17) 0.082(5) Uani 1 1 d DU
N1Y N 0.2781(3) 0.5729(3) 0.50345(19) 0.063(4) Uani 1 1 d DU
O2Y O 0.29808(18) 0.5929(2) 0.51106(14) 0.050(2) Uani 1 1 d DU
O3Y O 0.2776(2) 0.5510(2) 0.49924(16) 0.054(3) Uani 1 1 d DU
O4Y O 0.2563(2) 0.5724(3) 0.4997(2) 0.090(5) Uani 1 1 d DU
N1Z N 0.2211(2) 0.5287(3) 0.45192(15) 0.050(3) Uani 1 1 d DU
O2Z O 0.2147(2) 0.5274(2) 0.43478(11) 0.044(2) Uani 1 1 d DU
O3Z O 0.2103(2) 0.5343(3) 0.46542(12) 0.058(3) Uani 1 1 d DU
O4Z O 0.2390(3) 0.5232(4) 0.45761(14) 0.085(5) Uani 1 1 d DU
O1I O 0.4217(2) 0.6471(2) 0.30438(15) 0.055(3) Uani 1 1 d DU
C2I C 0.4382(3) 0.6531(3) 0.2914(2) 0.054(4) Uani 1 1 d DU
H2I H 0.4528 0.6710 0.2914 0.065 Uiso 1 1 calc R
N3I N 0.4380(3) 0.6379(3) 0.27760(19) 0.065(4) Uani 1 1 d DU
C4I C 0.4162(4) 0.6095(3) 0.2761(3) 0.083(6) Uani 1 1 d DU
H4I1 H 0.4055 0.6043 0.2877 0.125 Uiso 1 1 calc R
H4I2 H 0.4240 0.5980 0.2743 0.125 Uiso 1 1 calc R
H4I3 H 0.4046 0.6075 0.2654 0.125 Uiso 1 1 calc R
C5I C 0.4590(5) 0.6473(6) 0.2639(3) 0.105(8) Uani 1 1 d DU
H5I1 H 0.4731 0.6654 0.2671 0.158 Uiso 1 1 calc R
H5I2 H 0.4518 0.6473 0.2514 0.158 Uiso 1 1 calc R
H5I3 H 0.4666 0.6354 0.2638 0.158 Uiso 1 1 calc R
O1J O 0.3218(2) 0.4912(2) 0.39398(15) 0.053(3) Uani 1 1 d DU
C2J C 0.3121(3) 0.4665(3) 0.3945(2) 0.061(4) Uani 1 1 d DU
H2J H 0.2947 0.4565 0.3999 0.074 Uiso 1 1 calc R
N3J N 0.3230(3) 0.4526(3) 0.3886(3) 0.086(5) Uani 1 1 d DU
C4J C 0.3493(4) 0.4653(5) 0.3790(4) 0.120(9) Uani 1 1 d DU
H4J1 H 0.3466 0.4617 0.3654 0.179 Uiso 1 1 calc R
H4J2 H 0.3601 0.4579 0.3840 0.179 Uiso 1 1 calc R
H4J3 H 0.3586 0.4847 0.3811 0.179 Uiso 1 1 calc R
C5J C 0.3085(7) 0.4235(4) 0.3894(5) 0.139(11) Uani 1 1 d DU
H5J1 H 0.3116 0.4176 0.4016 0.209 Uiso 1 1 calc R
H5J2 H 0.3148 0.4165 0.3793 0.209 Uiso 1 1 calc R
H5J3 H 0.2893 0.4168 0.3877 0.209 Uiso 1 1 calc R
O1K O 0.3161(2) 0.5466(2) 0.52537(14) 0.055(3) Uani 1 1 d DU
C2K C 0.3202(4) 0.5394(3) 0.5408(2) 0.067(4) Uani 1 1 d DU
H2K H 0.3334 0.5531 0.5485 0.080 Uiso 1 1 calc R
N3K N 0.3088(3) 0.5152(3) 0.5478(2) 0.079(4) Uani 1 1 d DU
C4K C 0.2874(4) 0.4917(4) 0.5382(3) 0.091(6) Uani 1 1 d DU
H4K1 H 0.2815 0.4758 0.5461 0.136 Uiso 0.50 1 calc PR
H4K2 H 0.2942 0.4890 0.5262 0.136 Uiso 0.50 1 calc PR
H4K3 H 0.2723 0.4945 0.5358 0.136 Uiso 0.50 1 calc PR
H4K4 H 0.2838 0.4971 0.5259 0.136 Uiso 0.50 1 calc PR
H4K5 H 0.2711 0.4839 0.5459 0.136 Uiso 0.50 1 calc PR
H4K6 H 0.2930 0.4784 0.5363 0.136 Uiso 0.50 1 calc PR
C5K C 0.3150(7) 0.5097(6) 0.5663(3) 0.130(11) Uani 1 1 d DU
H5K1 H 0.3041 0.4905 0.5690 0.195 Uiso 0.50 1 calc PR
H5K2 H 0.3112 0.5198 0.5757 0.195 Uiso 0.50 1 calc PR
H5K3 H 0.3340 0.5151 0.5669 0.195 Uiso 0.50 1 calc PR
H5K4 H 0.3288 0.5264 0.5721 0.195 Uiso 0.50 1 calc PR
H5K5 H 0.3217 0.4971 0.5654 0.195 Uiso 0.50 1 calc PR
H5K6 H 0.2989 0.5019 0.5742 0.195 Uiso 0.50 1 calc PR
O1L O 0.1539(2) 0.5143(2) 0.45169(15) 0.058(3) Uani 1 1 d DU
C2L C 0.1304(3) 0.4967(3) 0.4497(2) 0.064(4) Uani 1 1 d DU
H2L H 0.1239 0.4935 0.4371 0.076 Uiso 1 1 calc R
N3L N 0.1133(3) 0.4818(3) 0.4625(2) 0.071(4) Uani 1 1 d DU
C4L C 0.1211(5) 0.4835(5) 0.4826(2) 0.095(8) Uani 1 1 d DU
H4L1 H 0.1406 0.4917 0.4835 0.142 Uiso 1 1 calc R
H4L2 H 0.1126 0.4655 0.4880 0.142 Uiso 1 1 calc R
H4L3 H 0.1153 0.4944 0.4895 0.142 Uiso 1 1 calc R
C5L C 0.0870(4) 0.4609(5) 0.4571(4) 0.110(9) Uani 1 1 d DU
H5L1 H 0.0735 0.4631 0.4639 0.166 Uiso 1 1 calc R
H5L2 H 0.0851 0.4435 0.4602 0.166 Uiso 1 1 calc R
H5L3 H 0.0846 0.4619 0.4435 0.166 Uiso 1 1 calc R
O1M O 0.2924(6) 0.4241(4) 0.3429(5) 0.246(19) Uani 1 1 d DU
C2M C 0.2978(5) 0.4476(4) 0.3464(4) 0.153(11) Uani 1 1 d DU
H2M H 0.2863 0.4500 0.3547 0.183 Uiso 1 1 calc R
N3M N 0.3184(4) 0.4689(3) 0.3394(3) 0.108(6) Uani 1 1 d DU
C4M C 0.3376(7) 0.4677(8) 0.3261(5) 0.197(17) Uani 1 1 d DU
H4M1 H 0.3505 0.4646 0.3331 0.295 Uiso 1 1 calc R
H4M2 H 0.3473 0.4847 0.3192 0.295 Uiso 1 1 calc R
H4M3 H 0.3279 0.4530 0.3171 0.295 Uiso 1 1 calc R
C5M C 0.3244(6) 0.4951(4) 0.3449(3) 0.121(10) Uani 1 1 d DU
H5M1 H 0.3090 0.4940 0.3516 0.181 Uiso 1 1 calc R
H5M2 H 0.3284 0.5064 0.3337 0.181 Uiso 1 1 calc R
H5M3 H 0.3400 0.5029 0.3533 0.181 Uiso 1 1 calc R
O1P O 0.2630(6) 0.5056(5) 0.6544(4) 0.080 Uiso 0.50 1 d PDU
C2P C 0.2718(6) 0.5278(5) 0.6471(4) 0.055(8) Uiso 0.50 1 d PDU
H2P H 0.2678 0.5406 0.6523 0.066 Uiso 0.50 1 calc PR
N3P N 0.2867(5) 0.5333(4) 0.6320(3) 0.046(6) Uiso 0.50 1 d PDU
C4P C 0.2858(11) 0.5115(7) 0.6206(6) 0.105(16) Uiso 0.50 1 d PDU
H4P1 H 0.3009 0.5090 0.6241 0.158 Uiso 0.50 1 calc PR
H4P2 H 0.2870 0.5161 0.6072 0.158 Uiso 0.50 1 calc PR
H4P3 H 0.2690 0.4949 0.6230 0.158 Uiso 0.50 1 calc PR
C5P C 0.2993(6) 0.5600(5) 0.6252(4) 0.054(8) Uiso 0.50 1 d PDU
H5P1 H 0.2864 0.5626 0.6179 0.081 Uiso 0.50 1 calc PR
H5P2 H 0.3145 0.5634 0.6172 0.081 Uiso 0.50 1 calc PR
H5P3 H 0.3057 0.5724 0.6359 0.081 Uiso 0.50 1 calc PR
C11A C 0.41922(7) 0.46755(6) 0.51627(4) 0.055(3) Uani 1 1 d GDU
C12A C 0.43983(6) 0.47780(6) 0.50312(4) 0.057(4) Uani 1 1 d GU
H12A H 0.4566 0.4929 0.5062 0.068 Uiso 1 1 calc R
C13A C 0.43586(6) 0.46593(6) 0.48548(4) 0.059(3) Uani 1 1 d GDU
C14A C 0.41128(7) 0.44382(5) 0.48099(4) 0.059(4) Uani 1 1 d GU
H14A H 0.4086 0.4357 0.4689 0.071 Uiso 1 1 calc R
C15A C 0.39067(7) 0.43357(5) 0.49414(4) 0.060(3) Uani 1 1 d GDU
C16A C 0.39464(7) 0.44543(6) 0.51178(4) 0.058(3) Uani 1 1 d GU
H16A H 0.3806 0.4384 0.5208 0.069 Uiso 1 1 calc R
C21A C 0.42339(7) 0.47863(7) 0.53552(3) 0.061(4) Uani 1 1 d GDU
C22A C 0.43040(7) 0.50512(7) 0.53928(3) 0.054(4) Uani 1 1 d GDU
C23A C 0.43697(8) 0.51623(9) 0.55788(3) 0.065(4) Uani 1 1 d GDU
H23A H 0.4430 0.5346 0.5600 0.078 Uiso 1 1 calc R
C24A C 0.43424(10) 0.49923(10) 0.57281(3) 0.065(4) Uani 1 1 d GDU
H24A H 0.4382 0.5061 0.5853 0.078 Uiso 1 1 calc R
C25A C 0.42559(10) 0.47171(10) 0.56946(4) 0.068(5) Uani 1 1 d GDU
H25A H 0.4234 0.4601 0.5797 0.082 Uiso 1 1 calc R
C26A C 0.42047(9) 0.46197(8) 0.55116(4) 0.062(4) Uani 1 1 d GDU
H26A H 0.4148 0.4437 0.5490 0.074 Uiso 1 1 calc R
C31A C 0.43215(6) 0.52377(6) 0.52399(3) 0.047(3) Uani 1 1 d GDU
C32A C 0.41099(5) 0.51561(5) 0.51133(3) 0.049(3) Uani 1 1 d GDU
H32A H 0.3962 0.4979 0.5119 0.058 Uiso 1 1 calc R
C33A C 0.41166(5) 0.53335(5) 0.49797(3) 0.043(3) Uani 1 1 d GDU
H33A H 0.3972 0.5276 0.4894 0.051 Uiso 1 1 calc R
C34A C 0.43343(5) 0.55983(5) 0.49689(4) 0.043(3) Uani 1 1 d GDU
C35A C 0.45494(6) 0.56728(6) 0.50922(4) 0.050(3) Uani 1 1 d GDU
H35A H 0.4703 0.5846 0.5083 0.060 Uiso 1 1 calc R
C36A C 0.45382(6) 0.54935(6) 0.52296(4) 0.051(3) Uani 1 1 d GDU
H36A H 0.4681 0.5549 0.5317 0.061 Uiso 1 1 calc R
C37A C 0.43436(6) 0.58002(4) 0.48400(4) 0.042(3) Uani 1 1 d GDU
O38A O 0.41314(6) 0.57293(5) 0.47305(4) 0.0358(19) Uani 1 1 d GU
O39A O 0.45342(7) 0.60232(4) 0.48335(5) 0.045(2) Uani 1 1 d GU
C41A C 0.45837(7) 0.47550(7) 0.47217(4) 0.058(4) Uani 1 1 d GDU
C42A C 0.45703(6) 0.48484(7) 0.45391(4) 0.057(4) Uani 1 1 d GDU
C43A C 0.47844(7) 0.49200(9) 0.44182(5) 0.065(4) Uani 1 1 d GDU
H43A H 0.4771 0.4971 0.4293 0.078 Uiso 1 1 calc R
C44A C 0.50244(7) 0.49209(10) 0.44711(6) 0.065(4) Uani 1 1 d GDU
H44A H 0.5174 0.4987 0.4389 0.078 Uiso 1 1 calc R
C45A C 0.50270(8) 0.48205(10) 0.46466(6) 0.073(5) Uani 1 1 d GDU
H45A H 0.5175 0.4801 0.4682 0.088 Uiso 1 1 calc R
C46A C 0.48078(7) 0.47436(8) 0.47777(5) 0.063(4) Uani 1 1 d GDU
H46A H 0.4818 0.4686 0.4901 0.076 Uiso 1 1 calc R
C51A C 0.43624(6) 0.49020(6) 0.44781(4) 0.044(3) Uani 1 1 d GU
C52A C 0.42881(5) 0.50493(5) 0.45847(3) 0.051(4) Uani 1 1 d GU
H52A H 0.4353 0.5096 0.4710 0.061 Uiso 1 1 calc R
C53A C 0.41166(5) 0.51338(5) 0.45129(3) 0.046(3) Uani 1 1 d GU
H53A H 0.4076 0.5245 0.4588 0.055 Uiso 1 1 calc R
C54A C 0.40094(6) 0.50619(6) 0.43424(3) 0.046(3) Uani 1 1 d GU
C55A C 0.40710(7) 0.48988(7) 0.42321(3) 0.047(3) Uani 1 1 d GU
H55A H 0.3992 0.4842 0.4111 0.057 Uiso 1 1 calc R
C56A C 0.42484(7) 0.48196(7) 0.42992(3) 0.050(3) Uani 1 1 d GU
H56A H 0.4291 0.4710 0.4224 0.060 Uiso 1 1 calc R
C57A C 0.38449(7) 0.51633(6) 0.42598(3) 0.043(3) Uani 1 1 d GU
O58A O 0.37969(6) 0.53183(6) 0.43602(3) 0.044(2) Uani 1 1 d GU
O59A O 0.37772(8) 0.51204(8) 0.40925(3) 0.040(2) Uani 1 1 d GU
C61A C 0.36468(8) 0.40924(5) 0.48931(5) 0.070(4) Uani 1 1 d GDU
C62A C 0.34159(7) 0.41010(5) 0.48875(5) 0.071(4) Uani 1 1 d GDU
C63A C 0.31685(7) 0.38753(5) 0.48655(6) 0.091(6) Uani 1 1 d GDU
H63A H 0.3011 0.3888 0.4871 0.109 Uiso 1 1 calc R
C64A C 0.31509(9) 0.36261(5) 0.48353(7) 0.115(9) Uani 1 1 d GDU
H64A H 0.2982 0.3469 0.4816 0.138 Uiso 1 1 calc R
C65A C 0.33882(10) 0.36153(5) 0.48338(7) 0.113(8) Uani 1 1 d GDU
H65A H 0.3385 0.3453 0.4806 0.135 Uiso 1 1 calc R
C66A C 0.36301(9) 0.38476(5) 0.48744(6) 0.102(7) Uani 1 1 d GDU
H66A H 0.3787 0.3836 0.4890 0.123 Uiso 1 1 calc R
C71A C 0.34066(6) 0.43646(5) 0.49033(4) 0.053(3) Uani 1 1 d GU
C72A C 0.35695(5) 0.45688(5) 0.47794(4) 0.048(3) Uani 1 1 d GU
H72A H 0.3695 0.4555 0.4700 0.058 Uiso 1 1 calc R
C73A C 0.35396(5) 0.47993(5) 0.47773(4) 0.042(3) Uani 1 1 d GU
H73A H 0.3636 0.4936 0.4687 0.051 Uiso 1 1 calc R
C74A C 0.33711(5) 0.48274(6) 0.49054(4) 0.050(3) Uani 1 1 d GU
C75A C 0.32209(5) 0.46236(6) 0.50337(5) 0.054(4) Uani 1 1 d GU
H75A H 0.3109 0.4643 0.5123 0.065 Uiso 1 1 calc R
C76A C 0.32384(6) 0.43842(6) 0.50284(5) 0.061(4) Uani 1 1 d GU
H76A H 0.3133 0.4240 0.5112 0.073 Uiso 1 1 calc R
C77A C 0.33237(5) 0.50551(7) 0.48936(4) 0.050(3) Uani 1 1 d GU
O78A O 0.34742(6) 0.52540(6) 0.47804(4) 0.044(2) Uani 1 1 d GU
O79A O 0.31432(6) 0.50567(8) 0.49889(5) 0.044(2) Uani 1 1 d GU
C11B C 0.12521(6) 0.36318(4) 0.36365(4) 0.056(3) Uani 1 1 d GDU
C12B C 0.14330(6) 0.36651(4) 0.34951(4) 0.056(4) Uani 1 1 d GU
H12B H 0.1565 0.3616 0.3517 0.068 Uiso 1 1 calc R
C13B C 0.14205(6) 0.37703(5) 0.33217(4) 0.057(3) Uani 1 1 d GDU
C14B C 0.12272(6) 0.38423(6) 0.32897(4) 0.061(4) Uani 1 1 d GU
H14B H 0.1219 0.3914 0.3171 0.073 Uiso 1 1 calc R
C15B C 0.10464(5) 0.38091(6) 0.34310(5) 0.059(3) Uani 1 1 d GDU
C16B C 0.10588(5) 0.37038(5) 0.36044(5) 0.062(4) Uani 1 1 d GU
H16B H 0.0935 0.3681 0.3701 0.075 Uiso 1 1 calc R
C21B C 0.12638(7) 0.35093(5) 0.38231(5) 0.062(4) Uani 1 1 d GDU
C22B C 0.14942(8) 0.36227(5) 0.39386(4) 0.057(4) Uani 1 1 d GDU
C23B C 0.14939(9) 0.34865(6) 0.40998(5) 0.062(4) Uani 1 1 d GDU
H23B H 0.1648 0.3564 0.4178 0.074 Uiso 1 1 calc R
C24B C 0.12743(10) 0.32383(6) 0.41520(6) 0.071(5) Uani 1 1 d GDU
H24B H 0.1281 0.3148 0.4262 0.086 Uiso 1 1 calc R
C25B C 0.10492(9) 0.31291(5) 0.40397(6) 0.074(5) Uani 1 1 d GDU
H25B H 0.0898 0.2963 0.4074 0.089 Uiso 1 1 calc R
C26B C 0.10394(8) 0.32612(5) 0.38742(6) 0.067(4) Uani 1 1 d GDU
H26B H 0.0883 0.3184 0.3798 0.080 Uiso 1 1 calc R
C31B C 0.17208(7) 0.38876(5) 0.39014(4) 0.051(3) Uani 1 1 d GDU
C32B C 0.16948(6) 0.41109(5) 0.38660(3) 0.053(3) Uani 1 1 d GDU
H32B H 0.1521 0.4086 0.3849 0.064 Uiso 1 1 calc R
C33B C 0.19142(5) 0.43696(5) 0.38545(3) 0.044(3) Uani 1 1 d GDU
H33B H 0.1889 0.4518 0.3832 0.053 Uiso 1 1 calc R
C34B C 0.21734(5) 0.44083(6) 0.38770(4) 0.044(3) Uani 1 1 d GDU
C35B C 0.22109(6) 0.41831(6) 0.39062(4) 0.055(4) Uani 1 1 d GDU
H35B H 0.2385 0.4207 0.3920 0.067 Uiso 1 1 calc R
C36B C 0.19830(7) 0.39251(6) 0.39138(4) 0.054(3) Uani 1 1 d GDU
H36B H 0.2005 0.3774 0.3927 0.065 Uiso 1 1 calc R
C37B C 0.24099(5) 0.46864(6) 0.38768(4) 0.041(3) Uani 1 1 d GDU
O38B O 0.23698(5) 0.48804(5) 0.38476(4) 0.040(2) Uani 1 1 d GU
O39B O 0.26327(5) 0.47099(7) 0.39095(5) 0.050(2) Uani 1 1 d GU
C41B C 0.15971(7) 0.37923(6) 0.31591(4) 0.060(4) Uani 1 1 d GDU
C42B C 0.17693(7) 0.40329(7) 0.30700(3) 0.056(4) Uani 1 1 d GDU
C43B C 0.19045(9) 0.40379(8) 0.29022(4) 0.063(4) Uani 1 1 d GDU
H43B H 0.2003 0.4198 0.2832 0.076 Uiso 1 1 calc R
C44B C 0.18871(10) 0.37991(8) 0.28444(5) 0.070(5) Uani 1 1 d GDU
H44B H 0.1978 0.3800 0.2733 0.084 Uiso 1 1 calc R
C45B C 0.17451(10) 0.35619(8) 0.29402(5) 0.085(6) Uani 1 1 d GDU
H45B H 0.1743 0.3405 0.2898 0.102 Uiso 1 1 calc R
C46B C 0.16008(9) 0.35573(6) 0.31036(5) 0.073(5) Uani 1 1 d GDU
H46B H 0.1507 0.3398 0.3176 0.087 Uiso 1 1 calc R
C51B C 0.18238(7) 0.42957(6) 0.31443(3) 0.053(4) Uani 1 1 d GDU
C52B C 0.18948(5) 0.43704(5) 0.33345(3) 0.052(4) Uani 1 1 d GDU
H52B H 0.1884 0.4240 0.3422 0.062 Uiso 1 1 calc R
C53B C 0.19772(5) 0.46204(5) 0.33955(3) 0.039(3) Uani 1 1 d GDU
H53B H 0.2020 0.4661 0.3525 0.047 Uiso 1 1 calc R
C54B C 0.20002(6) 0.48144(5) 0.32783(3) 0.043(3) Uani 1 1 d GDU
C55B C 0.19306(7) 0.47582(6) 0.30850(3) 0.058(4) Uani 1 1 d GDU
H55B H 0.1943 0.4892 0.3001 0.069 Uiso 1 1 calc R
C56B C 0.18432(7) 0.44970(7) 0.30225(3) 0.057(4) Uani 1 1 d GDU
H56B H 0.1796 0.4454 0.2894 0.069 Uiso 1 1 calc R
C57B C 0.21202(7) 0.51007(5) 0.33420(4) 0.048(3) Uani 1 1 d GDU
O58B O 0.21757(6) 0.51470(4) 0.35179(4) 0.042(2) Uani 1 1 d GU
O59B O 0.21616(8) 0.52734(6) 0.32211(5) 0.055(3) Uani 1 1 d GU
C61B C 0.08314(5) 0.38686(7) 0.34032(5) 0.071(4) Uani 1 1 d GDU
C62B C 0.08122(5) 0.40784(7) 0.34991(6) 0.066(4) Uani 1 1 d GDU
C63B C 0.05990(5) 0.41292(9) 0.34804(7) 0.095(6) Uani 1 1 d GDU
H63B H 0.0581 0.4255 0.3555 0.114 Uiso 1 1 calc R
C64B C 0.04084(6) 0.39672(10) 0.33334(7) 0.094(7) Uani 1 1 d GDU
H64B H 0.0264 0.3998 0.3310 0.113 Uiso 1 1 calc R
C65B C 0.04208(6) 0.37740(9) 0.32263(7) 0.110(8) Uani 1 1 d GDU
H65B H 0.0291 0.3678 0.3132 0.132 Uiso 1 1 calc R
C66B C 0.06364(6) 0.37231(8) 0.32623(6) 0.087(6) Uani 1 1 d GDU
H66B H 0.0649 0.3590 0.3191 0.105 Uiso 1 1 calc R
C71B C 0.10238(5) 0.42567(6) 0.36275(5) 0.058(4) Uani 1 1 d GDU
C72B C 0.12949(5) 0.43950(5) 0.35764(4) 0.053(4) Uani 1 1 d GDU
H72B H 0.1347 0.4351 0.3461 0.063 Uiso 1 1 calc R
C73B C 0.14915(5) 0.45955(5) 0.36898(4) 0.049(3) Uani 1 1 d GDU
H73B H 0.1673 0.4688 0.3650 0.059 Uiso 1 1 calc R
C74B C 0.14195(6) 0.46596(6) 0.38628(4) 0.047(3) Uani 1 1 d GDU
C75B C 0.11554(6) 0.45114(7) 0.39252(5) 0.057(4) Uani 1 1 d GDU
H75B H 0.1111 0.4545 0.4047 0.069 Uiso 1 1 calc R
C76B C 0.09566(5) 0.43173(7) 0.38143(5) 0.065(4) Uani 1 1 d GDU
H76B H 0.0777 0.4223 0.3858 0.078 Uiso 1 1 calc R
C77B C 0.16271(7) 0.48798(6) 0.39862(4) 0.047(3) Uani 1 1 d GDU
O78B O 0.18686(6) 0.49900(5) 0.39267(4) 0.043(2) Uani 1 1 d GU
O79B O 0.15510(8) 0.49401(7) 0.41306(5) 0.061(3) Uani 1 1 d GU
C11C C 0.24814(7) 0.46354(6) 0.24094(4) 0.069(4) Uani 1 1 d GDU
C12C C 0.25401(7) 0.44611(5) 0.25056(5) 0.064(4) Uani 1 1 d GU
H12C H 0.2403 0.4314 0.2573 0.076 Uiso 1 1 calc R
C13C C 0.27987(7) 0.45018(5) 0.25027(5) 0.067(4) Uani 1 1 d GDU
C14C C 0.29986(7) 0.47166(6) 0.24036(4) 0.062(4) Uani 1 1 d GU
H14C H 0.3175 0.4744 0.2402 0.074 Uiso 1 1 calc R
C15C C 0.29399(8) 0.48909(7) 0.23074(4) 0.064(4) Uani 1 1 d GDU
C16C C 0.26813(7) 0.48503(7) 0.23104(4) 0.066(4) Uani 1 1 d GU
H16C H 0.2641 0.4969 0.2245 0.079 Uiso 1 1 calc R
C21C C 0.21961(7) 0.45751(7) 0.24085(5) 0.086(6) Uani 1 1 d GDU
C22C C 0.21322(6) 0.47656(8) 0.24626(5) 0.082(5) Uani 1 1 d GDU
C23C C 0.18640(7) 0.47330(9) 0.24405(7) 0.099(7) Uani 1 1 d GDU
H23C H 0.1821 0.4864 0.2479 0.119 Uiso 1 1 calc R
C24C C 0.16705(7) 0.44786(10) 0.23537(8) 0.130(10) Uani 1 1 d GDU
H24C H 0.1498 0.4447 0.2318 0.157 Uiso 1 1 calc R
C25C C 0.17445(7) 0.42775(9) 0.23238(7) 0.126(9) Uani 1 1 d GDU
H25C H 0.1610 0.4106 0.2282 0.151 Uiso 1 1 calc R
C26C C 0.19974(7) 0.43193(8) 0.23528(6) 0.100(7) Uani 1 1 d GDU
H26C H 0.2036 0.4179 0.2336 0.119 Uiso 1 1 calc R
C31C C 0.23393(6) 0.50412(7) 0.25522(5) 0.069(4) Uani 1 1 d GDU
C32C C 0.24093(5) 0.50083(6) 0.27356(4) 0.065(4) Uani 1 1 d GDU
H32C H 0.2360 0.4836 0.2784 0.077 Uiso 1 1 calc R
C33C C 0.25550(6) 0.52397(6) 0.28450(4) 0.051(3) Uani 1 1 d GDU
H33C H 0.2595 0.5223 0.2973 0.061 Uiso 1 1 calc R
C34C C 0.26413(7) 0.54902(6) 0.27706(5) 0.042(3) Uani 1 1 d GDU
C35C C 0.25770(7) 0.55183(7) 0.25827(5) 0.056(4) Uani 1 1 d GDU
H35C H 0.2643 0.5692 0.2532 0.067 Uiso 1 1 calc R
C36C C 0.24216(7) 0.52997(8) 0.24731(5) 0.074(5) Uani 1 1 d GDU
H36C H 0.2370 0.5318 0.2349 0.089 Uiso 1 1 calc R
C37C C 0.27882(7) 0.57288(6) 0.28973(5) 0.040(3) Uani 1 1 d GDU
O38C O 0.27860(8) 0.56755(6) 0.30692(5) 0.054(3) Uani 1 1 d GU
O39C O 0.28813(9) 0.59539(6) 0.28299(5) 0.055(3) Uani 1 1 d GU
C41C C 0.28683(8) 0.43238(6) 0.26030(5) 0.062(4) Uani 1 1 d GDU
C42C C 0.28427(8) 0.42893(5) 0.27996(5) 0.062(4) Uani 1 1 d GDU
C43C C 0.28962(10) 0.41078(6) 0.28861(6) 0.067(4) Uani 1 1 d GDU
H43C H 0.2878 0.4084 0.3019 0.080 Uiso 1 1 calc R
C44C C 0.29731(11) 0.39668(7) 0.27854(7) 0.073(5) Uani 1 1 d GDU
H44C H 0.3010 0.3842 0.2846 0.088 Uiso 1 1 calc R
C45C C 0.30011(11) 0.39984(7) 0.25926(7) 0.082(5) Uani 1 1 d GDU
H45C H 0.3051 0.3891 0.2522 0.099 Uiso 1 1 calc R
C46C C 0.29579(10) 0.41829(7) 0.25020(6) 0.073(5) Uani 1 1 d GDU
H46C H 0.2990 0.4212 0.2371 0.088 Uiso 1 1 calc R
C51C C 0.27807(7) 0.44662(5) 0.29204(5) 0.054(4) Uani 1 1 d GDU
C52C C 0.29279(6) 0.47378(5) 0.28981(4) 0.071(5) Uani 1 1 d GDU
H52C H 0.3055 0.4810 0.2799 0.085 Uiso 1 1 calc R
C53C C 0.28932(6) 0.49170(5) 0.30227(3) 0.061(4) Uani 1 1 d GDU
H53C H 0.2986 0.5105 0.3001 0.073 Uiso 1 1 calc R
C54C C 0.27199(7) 0.48060(6) 0.31749(4) 0.056(4) Uani 1 1 d GDU
C55C C 0.25571(8) 0.45301(6) 0.31927(4) 0.059(4) Uani 1 1 d GDU
H55C H 0.2429 0.4457 0.3291 0.071 Uiso 1 1 calc R
C56C C 0.25837(8) 0.43614(5) 0.30657(5) 0.058(4) Uani 1 1 d GDU
H56C H 0.2469 0.4173 0.3076 0.070 Uiso 1 1 calc R
C57C C 0.27067(7) 0.49988(7) 0.33084(4) 0.054(4) Uani 1 1 d GDU
O58C O 0.28145(7) 0.52301(7) 0.32591(3) 0.109(6) Uani 1 1 d GU
O59C O 0.25873(9) 0.49144(8) 0.34596(4) 0.059(3) Uani 1 1 d GU
C61C C 0.31617(8) 0.51158(7) 0.21970(4) 0.069(4) Uani 1 1 d GDU
C62C C 0.33974(8) 0.53153(7) 0.22819(4) 0.059(4) Uani 1 1 d GDU
C63C C 0.36266(9) 0.54982(8) 0.21695(5) 0.068(4) Uani 1 1 d GDU
H63C H 0.3793 0.5622 0.2225 0.081 Uiso 1 1 calc R
C64C C 0.35857(10) 0.54803(10) 0.19718(5) 0.082(5) Uani 1 1 d GDU
H64C H 0.3727 0.5604 0.1893 0.099 Uiso 1 1 calc R
C65C C 0.33548(11) 0.52949(10) 0.18908(4) 0.089(6) Uani 1 1 d GDU
H65C H 0.3339 0.5291 0.1758 0.106 Uiso 1 1 calc R
C66C C 0.31365(10) 0.51070(9) 0.20006(4) 0.084(6) Uani 1 1 d GDU
H66C H 0.2975 0.4977 0.1942 0.101 Uiso 1 1 calc R
C71C C 0.34166(6) 0.53599(6) 0.24831(4) 0.052(3) Uani 1 1 d GDU
C72C C 0.32389(6) 0.54152(5) 0.25813(4) 0.055(4) Uani 1 1 d GDU
H72C H 0.3085 0.5395 0.2517 0.066 Uiso 1 1 calc R
C73C C 0.32782(5) 0.54991(5) 0.27701(4) 0.050(3) Uani 1 1 d GDU
H73C H 0.3161 0.5549 0.2828 0.060 Uiso 1 1 calc R
C74C C 0.34919(5) 0.55095(6) 0.28719(4) 0.051(3) Uani 1 1 d GDU
C75C C 0.36695(5) 0.54328(7) 0.27795(5) 0.056(4) Uani 1 1 d GDU
H75C H 0.3811 0.5431 0.2846 0.068 Uiso 1 1 calc R
C76C C 0.36240(6) 0.53617(7) 0.25904(5) 0.060(4) Uani 1 1 d GDU
H76C H 0.3739 0.5311 0.2530 0.072 Uiso 1 1 calc R
C77C C 0.35325(6) 0.56022(6) 0.30687(5) 0.047(3) Uani 1 1 d GDU
O78C O 0.34267(7) 0.57301(6) 0.31280(4) 0.055(3) Uani 1 1 d GU
O79C O 0.36570(6) 0.55280(7) 0.31768(5) 0.053(3) Uani 1 1 d GU
C11D C 0.17614(8) 0.34876(6) 0.47879(6) 0.100(5) Uani 1 1 d GDU
C12D C 0.19498(9) 0.35576(6) 0.49307(6) 0.109(7) Uani 1 1 d GU
H12D H 0.1907 0.3583 0.5055 0.130 Uiso 1 1 calc R
C13D C 0.22003(9) 0.35903(6) 0.48908(6) 0.104(6) Uani 1 1 d GDU
C14D C 0.22624(10) 0.35530(6) 0.47081(6) 0.100(6) Uani 1 1 d GU
H14D H 0.2434 0.3575 0.4681 0.120 Uiso 1 1 calc R
C15D C 0.20740(9) 0.34830(5) 0.45654(6) 0.097(5) Uani 1 1 d GDU
C16D C 0.18235(9) 0.34503(5) 0.46053(6) 0.094(5) Uani 1 1 d GU
H16D H 0.1695 0.3402 0.4508 0.113 Uiso 1 1 calc R
C21D C 0.14995(8) 0.34430(7) 0.48219(7) 0.117(7) Uani 1 1 d GDU
C22D C 0.14028(7) 0.35999(8) 0.47365(7) 0.106(7) Uani 1 1 d GDU
C23D C 0.11206(6) 0.35634(10) 0.47789(8) 0.137(10) Uani 1 1 d GDU
H23D H 0.1067 0.3680 0.4726 0.164 Uiso 1 1 calc R
C24D C 0.09455(7) 0.33469(11) 0.49008(9) 0.171(13) Uani 1 1 d GDU
H24D H 0.0768 0.3303 0.4933 0.205 Uiso 1 1 calc R
C25D C 0.10831(9) 0.31988(10) 0.49714(9) 0.187(14) Uani 1 1 d GDU
H25D H 0.0966 0.3046 0.5044 0.224 Uiso 1 1 calc R
C26D C 0.13504(9) 0.32318(8) 0.49564(8) 0.157(12) Uani 1 1 d GDU
H26D H 0.1415 0.3132 0.5023 0.189 Uiso 1 1 calc R
C31D C 0.15728(6) 0.38428(7) 0.46227(6) 0.079(5) Uani 1 1 d GDU
C32D C 0.18283(6) 0.40234(6) 0.46891(5) 0.092(7) Uani 1 1 d GDU
H32D H 0.1894 0.3984 0.4801 0.110 Uiso 1 1 calc R
C33D C 0.19915(6) 0.42668(6) 0.45898(5) 0.075(6) Uani 1 1 d GDU
H33D H 0.2169 0.4388 0.4629 0.090 Uiso 1 1 calc R
C34D C 0.18806(6) 0.43209(7) 0.44314(5) 0.057(4) Uani 1 1 d GDU
C35D C 0.16277(7) 0.41404(8) 0.43630(6) 0.060(4) Uani 1 1 d GDU
H35D H 0.1559 0.4179 0.4253 0.073 Uiso 1 1 calc R
C36D C 0.14834(6) 0.39083(8) 0.44585(7) 0.070(5) Uani 1 1 d GDU
H36D H 0.1311 0.3782 0.4412 0.084 Uiso 1 1 calc R
C37D C 0.20566(7) 0.45848(7) 0.43376(5) 0.051(3) Uani 1 1 d GDU
O38D O 0.22963(7) 0.47061(6) 0.43662(5) 0.090(5) Uani 1 1 d GU
O39D O 0.19571(9) 0.46755(8) 0.42224(6) 0.060(3) Uani 1 1 d GU
C41D C 0.23933(10) 0.36515(8) 0.50474(6) 0.097(6) Uani 1 1 d GDU
C42D C 0.24952(10) 0.38928(8) 0.51535(5) 0.081(5) Uani 1 1 d GDU
C43D C 0.26457(11) 0.39390(10) 0.53126(5) 0.082(6) Uani 1 1 d GDU
H43D H 0.2710 0.4096 0.5387 0.098 Uiso 1 1 calc R
C44D C 0.26989(13) 0.37168(11) 0.53584(6) 0.103(7) Uani 1 1 d GDU
H44D H 0.2807 0.3739 0.5466 0.124 Uiso 1 1 calc R
C45D C 0.26119(13) 0.35019(11) 0.52659(7) 0.129(10) Uani 1 1 d GDU
H45D H 0.2646 0.3367 0.5313 0.155 Uiso 1 1 calc R
C46D C 0.24647(12) 0.34522(9) 0.50934(7) 0.117(9) Uani 1 1 d GDU
H46D H 0.2418 0.3301 0.5016 0.140 Uiso 1 1 calc R
C51D C 0.24650(9) 0.41076(7) 0.50825(4) 0.070(5) Uani 1 1 d GDU
C52D C 0.25782(7) 0.42307(7) 0.49157(4) 0.069(4) Uani 1 1 d GDU
H52D H 0.2659 0.4158 0.4836 0.082 Uiso 1 1 calc R
C53D C 0.25755(7) 0.44713(6) 0.48589(4) 0.058(4) Uani 1 1 d GDU
H53D H 0.2659 0.4557 0.4744 0.069 Uiso 1 1 calc R
C54D C 0.24561(7) 0.45757(6) 0.49663(4) 0.053(3) Uani 1 1 d GDU
C55D C 0.23343(9) 0.44467(8) 0.51427(4) 0.066(4) Uani 1 1 d GDU
H55D H 0.2251 0.4516 0.5222 0.079 Uiso 1 1 calc R
C56D C 0.23428(9) 0.42159(8) 0.51925(4) 0.074(5) Uani 1 1 d GDU
H56D H 0.2261 0.4129 0.5307 0.089 Uiso 1 1 calc R
C57D C 0.24630(8) 0.48250(6) 0.49095(5) 0.052(3) Uani 1 1 d GDU
O58D O 0.26438(8) 0.49821(6) 0.47950(5) 0.048(2) Uani 1 1 d GU
O59D O 0.22962(9) 0.48845(7) 0.49768(5) 0.062(3) Uani 1 1 d GU
C61D C 0.21408(11) 0.34140(6) 0.43742(6) 0.096(6) Uani 1 1 d GDU
C62D C 0.23631(11) 0.35835(7) 0.42790(6) 0.095(6) Uani 1 1 d GDU
C63D C 0.24304(13) 0.35164(9) 0.41123(6) 0.113(9) Uani 1 1 d GDU
H63D H 0.2589 0.3639 0.4047 0.136 Uiso 1 1 calc R
C64D C 0.22469(14) 0.32445(9) 0.40362(7) 0.127(10) Uani 1 1 d GDU
H64D H 0.2290 0.3184 0.3924 0.153 Uiso 1 1 calc R
C65D C 0.20265(14) 0.30929(8) 0.41269(8) 0.126(10) Uani 1 1 d GDU
H65D H 0.1908 0.2921 0.4076 0.152 Uiso 1 1 calc R
C66D C 0.19553(12) 0.31634(6) 0.42873(7) 0.115(9) Uani 1 1 d GDU
H66D H 0.1785 0.3050 0.4343 0.138 Uiso 1 1 calc R
C71D C 0.25355(9) 0.38898(7) 0.43331(5) 0.079(5) Uani 1 1 d GDU
C72D C 0.24109(8) 0.40346(6) 0.43329(4) 0.077(5) Uani 1 1 d GDU
H72D H 0.2222 0.3943 0.4320 0.093 Uiso 1 1 calc R
C73D C 0.25512(7) 0.43199(6) 0.43509(4) 0.061(4) Uani 1 1 d GDU
H73D H 0.2463 0.4422 0.4343 0.074 Uiso 1 1 calc R
C74D C 0.28247(7) 0.44365(7) 0.43798(5) 0.052(3) Uani 1 1 d GDU
C75D C 0.29571(8) 0.42861(8) 0.43988(6) 0.068(4) Uani 1 1 d GDU
H75D H 0.3143 0.4372 0.4427 0.081 Uiso 1 1 calc R
C76D C 0.28027(9) 0.40012(8) 0.43739(6) 0.077(5) Uani 1 1 d GDU
H76D H 0.2883 0.3893 0.4385 0.092 Uiso 1 1 calc R
C77D C 0.29867(6) 0.47278(7) 0.43956(5) 0.049(3) Uani 1 1 d GDU
O78D O 0.28618(7) 0.48576(6) 0.43436(5) 0.062(3) Uani 1 1 d GU
O79D O 0.32202(6) 0.48448(8) 0.44485(6) 0.060(3) Uani 1 1 d GU
C11E C 0.49822(8) 0.51110(7) 0.36792(5) 0.081(4) Uani 1 1 d GDU
C12E C 0.51642(8) 0.52805(8) 0.38128(5) 0.071(4) Uani 1 1 d GU
H12E H 0.5146 0.5226 0.3941 0.085 Uiso 1 1 calc R
C13E C 0.53728(7) 0.55299(8) 0.37592(5) 0.078(4) Uani 1 1 d GDU
C14E C 0.53994(7) 0.56097(9) 0.35719(5) 0.079(5) Uani 1 1 d GU
H14E H 0.5542 0.5780 0.3535 0.095 Uiso 1 1 calc R
C15E C 0.52174(8) 0.54402(9) 0.34382(5) 0.089(5) Uani 1 1 d GDU
C16E C 0.50088(9) 0.51909(8) 0.34919(5) 0.081(5) Uani 1 1 d GU
H16E H 0.4884 0.5075 0.3401 0.098 Uiso 1 1 calc R
C21E C 0.47702(9) 0.48369(7) 0.37293(6) 0.081(4) Uani 1 1 d GDU
C22E C 0.44904(9) 0.47558(6) 0.37254(6) 0.079(5) Uani 1 1 d GDU
C23E C 0.42975(10) 0.44985(6) 0.37541(7) 0.098(6) Uani 1 1 d GDU
H23E H 0.4114 0.4450 0.3758 0.117 Uiso 1 1 calc R
C24E C 0.43764(12) 0.43053(6) 0.37774(8) 0.108(7) Uani 1 1 d GDU
H24E H 0.4249 0.4121 0.3794 0.130 Uiso 1 1 calc R
C25E C 0.46615(12) 0.44017(7) 0.37757(8) 0.111(8) Uani 1 1 d GDU
H25E H 0.4719 0.4274 0.3786 0.133 Uiso 1 1 calc R
C26E C 0.48417(11) 0.46501(8) 0.37612(7) 0.101(7) Uani 1 1 d GDU
H26E H 0.5025 0.4702 0.3773 0.121 Uiso 1 1 calc R
C31E C 0.44105(8) 0.49572(6) 0.36971(5) 0.073(5) Uani 1 1 d GDU
C32E C 0.44780(6) 0.51719(5) 0.38334(4) 0.066(4) Uani 1 1 d GDU
H32E H 0.4610 0.5213 0.3928 0.079 Uiso 1 1 calc R
C33E C 0.43399(6) 0.53178(6) 0.38198(4) 0.053(4) Uani 1 1 d GDU
H33E H 0.4362 0.5441 0.3917 0.063 Uiso 1 1 calc R
C34E C 0.41801(6) 0.52872(6) 0.36752(5) 0.052(3) Uani 1 1 d GDU
C35E C 0.41130(7) 0.50824(7) 0.35289(5) 0.074(5) Uani 1 1 d GDU
H35E H 0.3997 0.5062 0.3428 0.089 Uiso 1 1 calc R
C36E C 0.42286(8) 0.49189(6) 0.35457(6) 0.087(6) Uani 1 1 d GDU
H36E H 0.4186 0.4781 0.3456 0.104 Uiso 1 1 calc R
C37E C 0.40451(6) 0.54493(7) 0.36594(5) 0.050(3) Uani 1 1 d GDU
O38E O 0.40265(6) 0.55609(8) 0.38034(5) 0.051(3) Uani 1 1 d GU
O39E O 0.39403(7) 0.54563(8) 0.35029(6) 0.052(2) Uani 1 1 d GU
C41E C 0.55838(7) 0.57028(9) 0.39001(6) 0.076(4) Uani 1 1 d GDU
C42E C 0.55226(7) 0.57939(9) 0.40669(6) 0.070(4) Uani 1 1 d GDU
C43E C 0.57256(7) 0.59424(10) 0.42121(6) 0.079(5) Uani 1 1 d GDU
H43E H 0.5679 0.6000 0.4324 0.095 Uiso 1 1 calc R
C44E C 0.59818(7) 0.59964(12) 0.41825(8) 0.098(6) Uani 1 1 d GDU
H44E H 0.6120 0.6096 0.4271 0.118 Uiso 1 1 calc R
C45E C 0.60325(7) 0.58993(12) 0.40164(8) 0.102(7) Uani 1 1 d GDU
H45E H 0.6208 0.5928 0.4000 0.122 Uiso 1 1 calc R
C46E C 0.58566(7) 0.57706(11) 0.38797(7) 0.091(6) Uani 1 1 d GDU
H46E H 0.5913 0.5724 0.3768 0.109 Uiso 1 1 calc R
C51E C 0.52505(6) 0.57702(8) 0.40947(5) 0.053(3) Uani 1 1 d GDU
C52E C 0.51864(6) 0.59249(6) 0.39802(4) 0.060(4) Uani 1 1 d GDU
H52E H 0.5299 0.6020 0.3877 0.072 Uiso 1 1 calc R
C53E C 0.49585(6) 0.59412(6) 0.40149(4) 0.054(4) Uani 1 1 d GDU
H53E H 0.4913 0.6045 0.3935 0.064 Uiso 1 1 calc R
C54E C 0.47960(7) 0.58026(7) 0.41698(4) 0.049(3) Uani 1 1 d GDU
C55E C 0.48549(7) 0.56406(8) 0.42778(4) 0.058(4) Uani 1 1 d GDU
H55E H 0.4739 0.5541 0.4378 0.069 Uiso 1 1 calc R
C56E C 0.50789(7) 0.56205(8) 0.42427(4) 0.050(3) Uani 1 1 d GDU
H56E H 0.5117 0.5507 0.4318 0.060 Uiso 1 1 calc R
C57E C 0.45597(7) 0.58410(7) 0.42095(4) 0.045(3) Uani 1 1 d GDU
O58E O 0.45376(7) 0.60165(7) 0.41285(4) 0.049(2) Uani 1 1 d GU
O59E O 0.44082(8) 0.56993(9) 0.43409(4) 0.051(2) Uani 1 1 d GU
C61E C 0.52439(10) 0.55094(10) 0.32349(5) 0.109(7) Uani 1 1 d GDU
C62E C 0.52345(9) 0.57531(10) 0.31753(4) 0.101(7) Uani 1 1 d GDU
C63E C 0.52781(11) 0.58252(12) 0.29745(5) 0.145(11) Uani 1 1 d GDU
H63E H 0.5261 0.5970 0.2928 0.174 Uiso 1 1 calc R
C64E C 0.53462(13) 0.56773(14) 0.28512(5) 0.189(13) Uani 1 1 d GDU
H64E H 0.5381 0.5728 0.2722 0.227 Uiso 1 1 calc R
C65E C 0.53628(13) 0.54553(14) 0.29162(6) 0.184(13) Uani 1 1 d GDU
H65E H 0.5397 0.5351 0.2829 0.221 Uiso 1 1 calc R
C66E C 0.53292(11) 0.53827(12) 0.31114(6) 0.150(11) Uani 1 1 d GDU
H66E H 0.5365 0.5249 0.3155 0.180 Uiso 1 1 calc R
C71E C 0.51325(8) 0.58826(9) 0.32935(4) 0.067(4) Uani 1 1 d GDU
C72E C 0.49103(7) 0.57329(7) 0.34126(4) 0.072(5) Uani 1 1 d GDU
H72E H 0.4838 0.5545 0.3422 0.086 Uiso 1 1 calc R
C73E C 0.47915(6) 0.58567(6) 0.35201(4) 0.062(4) Uani 1 1 d GDU
H73E H 0.4644 0.5756 0.3601 0.074 Uiso 1 1 calc R
C74E C 0.49065(7) 0.61413(6) 0.34992(4) 0.056(3) Uani 1 1 d GDU
C75E C 0.51229(8) 0.62809(7) 0.33876(5) 0.057(4) Uani 1 1 d GDU
H75E H 0.5196 0.6469 0.3378 0.068 Uiso 1 1 calc R
C76E C 0.52432(8) 0.61669(9) 0.32873(5) 0.068(4) Uani 1 1 d GDU
H76E H 0.5399 0.6275 0.3214 0.082 Uiso 1 1 calc R
C77E C 0.47724(7) 0.62565(6) 0.35975(5) 0.055(3) Uani 1 1 d GDU
O78E O 0.45990(7) 0.61153(6) 0.37209(5) 0.107(6) Uani 1 1 d GU
O79E O 0.48179(9) 0.64835(7) 0.35660(6) 0.068(3) Uani 1 1 d GU
C11F C 0.15225(4) 0.56090(5) 0.60926(2) 0.076(4) Uani 1 1 d GDU
C12F C 0.16462(4) 0.54731(5) 0.61628(2) 0.079(5) Uani 1 1 d GU
H12F H 0.1791 0.5559 0.6249 0.094 Uiso 1 1 calc R
C13F C 0.15584(5) 0.52112(5) 0.61068(2) 0.074(4) Uani 1 1 d GDU
C14F C 0.13469(5) 0.50853(5) 0.59807(3) 0.063(4) Uani 1 1 d GU
H14F H 0.1287 0.4906 0.5942 0.076 Uiso 1 1 calc R
C15F C 0.12232(4) 0.52212(6) 0.59105(3) 0.067(4) Uani 1 1 d GDU
C16F C 0.13110(4) 0.54830(6) 0.59665(3) 0.063(4) Uani 1 1 d GU
H16F H 0.1226 0.5576 0.5919 0.076 Uiso 1 1 calc R
C21F C 0.16029(5) 0.58811(6) 0.61611(2) 0.089(5) Uani 1 1 d GDU
C22F C 0.16605(5) 0.60986(6) 0.60384(3) 0.103(7) Uani 1 1 d GDU
C23F C 0.17162(6) 0.63302(6) 0.61063(3) 0.138(11) Uani 1 1 d GDU
H23F H 0.1736 0.6472 0.6027 0.166 Uiso 1 1 calc R
C24F C 0.17461(6) 0.63588(6) 0.63060(3) 0.151(13) Uani 1 1 d GDU
H24F H 0.1797 0.6528 0.6360 0.181 Uiso 1 1 calc R
C25F C 0.17067(6) 0.61601(6) 0.64190(3) 0.134(11) Uani 1 1 d GDU
H25F H 0.1734 0.6191 0.6551 0.160 Uiso 1 1 calc R
C26F C 0.16315(5) 0.59245(6) 0.63518(2) 0.108(8) Uani 1 1 d GDU
H26F H 0.1596 0.5781 0.6435 0.130 Uiso 1 1 calc R
C31F C 0.16834(5) 0.60610(6) 0.58226(2) 0.070(4) Uani 1 1 d GDU
C32F C 0.18856(4) 0.60106(5) 0.57625(2) 0.067(4) Uani 1 1 d GDU
H32F H 0.1973 0.5959 0.5853 0.080 Uiso 1 1 calc R
C33F C 0.19632(4) 0.60330(5) 0.55745(2) 0.061(4) Uani 1 1 d GDU
H33F H 0.2102 0.6001 0.5535 0.073 Uiso 1 1 calc R
C34F C 0.18249(5) 0.61058(5) 0.54444(2) 0.048(3) Uani 1 1 d GDU
C35F C 0.16108(5) 0.61368(6) 0.54996(3) 0.059(4) Uani 1 1 d GDU
H35F H 0.1510 0.6170 0.5408 0.071 Uiso 1 1 calc R
C36F C 0.15447(5) 0.61189(6) 0.56921(3) 0.073(5) Uani 1 1 d GDU
H36F H 0.1403 0.6147 0.5732 0.088 Uiso 1 1 calc R
C37F C 0.19196(4) 0.61559(5) 0.52478(2) 0.046(3) Uani 1 1 d GDU
O38F O 0.21536(4) 0.61819(4) 0.52192(2) 0.056(3) Uani 1 1 d GU
O39F O 0.17893(5) 0.61831(6) 0.51255(2) 0.056(3) Uani 1 1 d GU
C41F C 0.17077(5) 0.50745(5) 0.61813(2) 0.089(6) Uani 1 1 d GDU
C42F C 0.19526(6) 0.51378(5) 0.61302(2) 0.070(5) Uani 1 1 d GDU
C43F C 0.20948(6) 0.50163(5) 0.62247(3) 0.090(6) Uani 1 1 d GDU
H43F H 0.2273 0.5063 0.6192 0.108 Uiso 1 1 calc R
C44F C 0.19520(7) 0.48285(5) 0.63654(3) 0.106(8) Uani 1 1 d GDU
H44F H 0.2033 0.4738 0.6423 0.127 Uiso 1 1 calc R
C45F C 0.17053(7) 0.47694(5) 0.64237(3) 0.131(11) Uani 1 1 d GDU
H45F H 0.1623 0.4658 0.6530 0.157 Uiso 1 1 calc R
C46F C 0.15746(6) 0.48803(5) 0.63207(3) 0.116(10) Uani 1 1 d GDU
H46F H 0.1392 0.4822 0.6347 0.140 Uiso 1 1 calc R
C51F C 0.21059(5) 0.53416(4) 0.59730(2) 0.058(4) Uani 1 1 d GDU
C52F C 0.19719(5) 0.53176(4) 0.58056(2) 0.068(5) Uani 1 1 d GDU
H52F H 0.1789 0.5186 0.5790 0.081 Uiso 1 1 calc R
C53F C 0.21181(4) 0.54956(4) 0.56604(2) 0.070(5) Uani 1 1 d GDU
H53F H 0.2028 0.5485 0.5546 0.084 Uiso 1 1 calc R
C54F C 0.23797(4) 0.56813(4) 0.56733(2) 0.051(4) Uani 1 1 d GDU
C55F C 0.25159(4) 0.56938(5) 0.58425(2) 0.050(4) Uani 1 1 d GDU
H55F H 0.2701 0.5820 0.5856 0.060 Uiso 1 1 calc R
C56F C 0.23757(5) 0.55187(5) 0.59897(2) 0.055(4) Uani 1 1 d GDU
H56F H 0.2467 0.5522 0.6102 0.066 Uiso 1 1 calc R
C57F C 0.25262(4) 0.58610(4) 0.55125(2) 0.046(3) Uani 1 1 d GDU
O58F O 0.23819(4) 0.58483(4) 0.53794(2) 0.088(5) Uani 1 1 d GU
O59F O 0.27699(4) 0.60015(4) 0.55162(2) 0.057(3) Uani 1 1 d GU
C61F C 0.09734(4) 0.50603(7) 0.57819(3) 0.067(4) Uani 1 1 d GDU
C62F C 0.09875(4) 0.49663(6) 0.56089(3) 0.063(4) Uani 1 1 d GDU
C63F C 0.07496(4) 0.47920(7) 0.55147(3) 0.067(4) Uani 1 1 d GDU
H63F H 0.0753 0.4712 0.5399 0.080 Uiso 1 1 calc R
C64F C 0.05049(4) 0.47385(8) 0.55960(3) 0.079(6) Uani 1 1 d GDU
H64F H 0.0343 0.4621 0.5532 0.095 Uiso 1 1 calc R
C65F C 0.04917(4) 0.48487(8) 0.57630(3) 0.087(6) Uani 1 1 d GDU
H65F H 0.0322 0.4809 0.5811 0.105 Uiso 1 1 calc R
C66F C 0.07216(4) 0.50168(8) 0.58626(3) 0.075(5) Uani 1 1 d GDU
H66F H 0.0716 0.5099 0.5977 0.090 Uiso 1 1 calc R
C71F C 0.12424(4) 0.50511(5) 0.55079(3) 0.061(4) Uani 1 1 d GDU
C72F C 0.14126(4) 0.53240(5) 0.54657(2) 0.054(3) Uani 1 1 d GDU
H72F H 0.1388 0.5456 0.5527 0.065 Uiso 1 1 calc R
C73F C 0.16130(4) 0.53979(5) 0.53373(2) 0.049(3) Uani 1 1 d GDU
H73F H 0.1716 0.5580 0.5301 0.059 Uiso 1 1 calc R
C74F C 0.16718(4) 0.52099(4) 0.52570(2) 0.048(3) Uani 1 1 d GDU
C75F C 0.15133(5) 0.49449(4) 0.53061(3) 0.071(5) Uani 1 1 d GDU
H75F H 0.1549 0.4814 0.5255 0.085 Uiso 1 1 calc R
C76F C 0.13032(5) 0.48686(5) 0.54292(3) 0.078(6) Uani 1 1 d GDU
H76F H 0.1197 0.4685 0.5461 0.094 Uiso 1 1 calc R
C77F C 0.18885(4) 0.52898(4) 0.51234(2) 0.053(3) Uani 1 1 d GDU
O78F O 0.19757(4) 0.55146(4) 0.50341(2) 0.054(3) Uani 1 1 d GU
O79F O 0.19861(5) 0.51441(4) 0.50906(2) 0.056(3) Uani 1 1 d GU
C11G C 0.30857(5) 0.64326(6) 0.64085(2) 0.035(3) Uani 1 1 d GDU
C12G C 0.31018(5) 0.66845(6) 0.64090(2) 0.037(3) Uani 1 1 d GU
H12G H 0.2943 0.6695 0.6410 0.044 Uiso 1 1 calc R
C21G C 0.28146(5) 0.61875(6) 0.64151(2) 0.038(3) Uani 1 1 d GDU
C22G C 0.26160(5) 0.61409(5) 0.62880(2) 0.041(3) Uani 1 1 d GDU
C23G C 0.23578(5) 0.59293(5) 0.63162(2) 0.053(4) Uani 1 1 d GDU
H23G H 0.2220 0.5906 0.6232 0.063 Uiso 1 1 calc R
C24G C 0.22941(5) 0.57485(5) 0.64668(2) 0.059(4) Uani 1 1 d GDU
H24G H 0.2115 0.5608 0.6486 0.071 Uiso 1 1 calc R
C25G C 0.25034(5) 0.57805(6) 0.65900(2) 0.050(4) Uani 1 1 d GDU
H25G H 0.2471 0.5655 0.6687 0.060 Uiso 1 1 calc R
C26G C 0.27605(5) 0.60043(6) 0.65634(2) 0.044(3) Uani 1 1 d GDU
H26G H 0.2901 0.6032 0.6647 0.053 Uiso 1 1 calc R
C31G C 0.26671(4) 0.62911(5) 0.61147(2) 0.041(3) Uani 1 1 d GDU
C32G C 0.28830(4) 0.63287(5) 0.60029(2) 0.039(3) Uani 1 1 d GDU
H32G H 0.3005 0.6279 0.6053 0.047 Uiso 1 1 calc R
C33G C 0.29270(4) 0.64358(5) 0.58209(2) 0.034(3) Uani 1 1 d GDU
H33G H 0.3072 0.6453 0.5747 0.041 Uiso 1 1 calc R
C34G C 0.27565(5) 0.65160(4) 0.57508(2) 0.037(3) Uani 1 1 d GDU
C35G C 0.25459(5) 0.64941(4) 0.58587(2) 0.040(3) Uani 1 1 d GDU
H35G H 0.2431 0.6554 0.5811 0.047 Uiso 1 1 calc R
C36G C 0.25045(5) 0.63789(4) 0.60458(2) 0.043(3) Uani 1 1 d GDU
H36G H 0.2362 0.6365 0.6121 0.052 Uiso 1 1 calc R
C37G C 0.27917(5) 0.66155(4) 0.55493(2) 0.042(3) Uani 1 1 d GDU
O38G O 0.29898(4) 0.66398(4) 0.54582(2) 0.043(2) Uani 1 1 d GU
O39G O 0.26120(5) 0.66517(4) 0.54854(2) 0.052(3) Uani 1 1 d GU
C11H C 0.31810(8) 0.63937(8) 0.19328(2) 0.046(3) Uani 1 1 d GDU
C12H C 0.34563(8) 0.65113(8) 0.19322(3) 0.044(3) Uani 1 1 d GU
H12H H 0.3540 0.6405 0.1932 0.053 Uiso 1 1 calc R
C21H C 0.30102(8) 0.60913(8) 0.19242(2) 0.046(3) Uani 1 1 d GDU
C22H C 0.30539(8) 0.59319(7) 0.20574(2) 0.050(3) Uani 1 1 d GDU
C23H C 0.29240(8) 0.56526(7) 0.20274(2) 0.069(5) Uani 1 1 d GDU
H23H H 0.2962 0.5542 0.2105 0.083 Uiso 1 1 calc R
C24H C 0.27320(8) 0.55402(8) 0.18758(2) 0.086(6) Uani 1 1 d GDU
H24H H 0.2633 0.5351 0.1862 0.103 Uiso 1 1 calc R
C25H C 0.26900(8) 0.56884(8) 0.17578(2) 0.077(5) Uani 1 1 d GDU
H25H H 0.2565 0.5609 0.1658 0.092 Uiso 1 1 calc R
C26H C 0.28354(8) 0.59697(8) 0.17815(2) 0.058(4) Uani 1 1 d GDU
H26H H 0.2809 0.6078 0.1693 0.069 Uiso 1 1 calc R
C31H C 0.32075(7) 0.60439(7) 0.22307(2) 0.049(3) Uani 1 1 d GDU
C32H C 0.31405(7) 0.62043(7) 0.23437(2) 0.043(3) Uani 1 1 d GDU
H32H H 0.3020 0.6258 0.2299 0.052 Uiso 1 1 calc R
C33H C 0.32567(7) 0.62815(6) 0.25232(2) 0.034(3) Uani 1 1 d GDU
H33H H 0.3207 0.6381 0.2604 0.041 Uiso 1 1 calc R
C34H C 0.34454(6) 0.62136(7) 0.25838(3) 0.039(3) Uani 1 1 d GDU
C35H C 0.35153(7) 0.60601(7) 0.24689(3) 0.044(3) Uani 1 1 d GDU
H35H H 0.3642 0.6013 0.2512 0.053 Uiso 1 1 calc R
C36H C 0.34023(7) 0.59785(7) 0.22964(3) 0.053(4) Uani 1 1 d GDU
H36H H 0.3453 0.5877 0.2219 0.064 Uiso 1 1 calc R
C37H C 0.35473(6) 0.62783(6) 0.27806(3) 0.038(3) Uani 1 1 d GDU
O38H O 0.34837(6) 0.64188(6) 0.28831(3) 0.040(2) Uani 1 1 d GU
O39H O 0.36887(6) 0.61867(7) 0.28411(3) 0.044(2) Uani 1 1 d GU
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'
N N 0.0311 0.0180 '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'
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
O39E Cd1 O79C 83.34(14) . .
O39E Cd1 O3W 122.4(3) . .
O79C Cd1 O3W 90.8(3) . .
O39E Cd1 O4X 136.5(3) . .
O79C Cd1 O4X 96.1(4) . .
O3W Cd1 O4X 101.0(4) . .
O39E Cd1 O4W 94.8(3) . .
O79C Cd1 O4W 137.5(3) . .
O3W Cd1 O4W 54.7(3) . .
O4X Cd1 O4W 112.8(5) . .
O39E Cd1 O3X 91.0(3) . .
O79C Cd1 O3X 125.6(3) . .
O3W Cd1 O3X 134.7(4) . .
O4X Cd1 O3X 54.3(3) . .
O4W Cd1 O3X 96.8(4) . .
O78E Cd2 O23 89.8(3) . .
O78E Cd2 O28 163.0(3) . .
O23 Cd2 O28 101.7(3) . .
O78E Cd2 O4W 90.5(3) . .
O23 Cd2 O4W 95.0(4) . .
O28 Cd2 O4W 100.8(4) . .
O78E Cd2 O38E 93.33(11) . .
O23 Cd2 O38E 176.2(3) . .
O28 Cd2 O38E 75.8(3) . .
O4W Cd2 O38E 82.8(3) . .
O78E Cd2 O58E 80.24(11) . .
O23 Cd2 O58E 81.6(2) . .
O28 Cd2 O58E 89.0(3) . .
O4W Cd2 O58E 170.1(3) . .
O38E Cd2 O58E 101.15(13) . .
O79E Cd3 O23 110.0(3) . .
O79E Cd3 O58B 85.2(2) . 2_665
O23 Cd3 O58B 161.9(4) . 2_665
O79E Cd3 O35 156.3(3) . 2_665
O23 Cd3 O35 85.9(3) . 2_665
O58B Cd3 O35 76.7(3) 2_665 2_665
O79E Cd3 O2W 90.4(3) . .
O23 Cd3 O2W 96.5(3) . .
O58B Cd3 O2W 93.0(3) 2_665 .
O35 Cd3 O2W 105.6(3) 2_665 .
O79E Cd3 O78B 88.64(18) . 2_665
O23 Cd3 O78B 82.7(3) . 2_665
O58B Cd3 O78B 88.1(3) 2_665 2_665
O35 Cd3 O78B 75.7(3) 2_665 2_665
O2W Cd3 O78B 178.4(3) . 2_665
O24 Cd4 O59B 157.4(4) . 2_665
O24 Cd4 O26 95.9(3) . 2_665
O59B Cd4 O26 101.2(4) 2_665 2_665
O24 Cd4 O2W 94.9(4) . .
O59B Cd4 O2W 97.2(3) 2_665 .
O26 Cd4 O2W 98.0(4) 2_665 .
O24 Cd4 O1I 79.1(4) . .
O59B Cd4 O1I 81.0(4) 2_665 .
O26 Cd4 O1I 167.1(4) 2_665 .
O2W Cd4 O1I 94.3(4) . .
O24 Cd4 O38C 79.3(3) . 2_665
O59B Cd4 O38C 89.7(2) 2_665 2_665
O26 Cd4 O38C 78.3(3) 2_665 2_665
O2W Cd4 O38C 172.7(3) . 2_665
O1I Cd4 O38C 89.0(3) . 2_665
O24 Cd5 O39H 113.2(3) . .
O24 Cd5 O3W 91.7(4) . .
O39H Cd5 O3W 135.8(3) . .
O24 Cd5 O25 88.6(4) . .
O39H Cd5 O25 111.2(3) . .
O3W Cd5 O25 105.1(4) . .
O24 Cd5 O78C 159.7(3) . .
O39H Cd5 O78C 82.69(12) . .
O3W Cd5 O78C 84.3(3) . .
O25 Cd5 O78C 73.4(3) . .
O24 Cd5 O1I 74.0(4) . .
O39H Cd5 O1I 76.5(2) . .
O3W Cd5 O1I 76.4(4) . .
O25 Cd5 O1I 162.5(4) . .
O78C Cd5 O1I 123.8(3) . .
O4X Cd6 O26 96.3(4) . .
O4X Cd6 O58C 88.5(4) . .
O26 Cd6 O58C 85.4(3) . .
O4X Cd6 O25 101.4(5) . .
O26 Cd6 O25 101.8(3) . .
O58C Cd6 O25 166.8(3) . .
O4X Cd6 O78C 81.0(3) . .
O26 Cd6 O78C 176.6(3) . .
O58C Cd6 O78C 96.58(11) . .
O25 Cd6 O78C 76.8(3) . .
O4X Cd6 O38C 170.0(4) . .
O26 Cd6 O38C 82.4(3) . .
O58C Cd6 O38C 81.54(11) . .
O25 Cd6 O38C 88.5(3) . .
O78C Cd6 O38C 100.62(12) . .
O26 Cd7 O59C 113.7(3) . .
O26 Cd7 O38B 161.2(3) . .
O59C Cd7 O38B 81.93(11) . .
O26 Cd7 O35 86.3(3) . .
O59C Cd7 O35 153.7(3) . .
O38B Cd7 O35 75.8(2) . .
O26 Cd7 O2X 96.2(3) . .
O59C Cd7 O2X 91.4(3) . .
O38B Cd7 O2X 93.5(2) . .
O35 Cd7 O2X 103.6(3) . .
O26 Cd7 O58B 81.3(2) . .
O59C Cd7 O58B 90.47(14) . .
O38B Cd7 O58B 88.59(9) . .
O35 Cd7 O58B 75.4(2) . .
O2X Cd7 O58B 177.4(3) . .
O39B Cd8 O27 157.6(3) . .
O39B Cd8 O32 100.7(3) . .
O27 Cd8 O32 96.4(4) . .
O39B Cd8 O2X 97.0(3) . .
O27 Cd8 O2X 94.9(3) . .
O32 Cd8 O2X 97.6(4) . .
O39B Cd8 O1J 80.7(3) . .
O27 Cd8 O1J 79.5(4) . .
O32 Cd8 O1J 167.2(4) . .
O2X Cd8 O1J 94.8(4) . .
O39B Cd8 O78D 88.36(14) . .
O27 Cd8 O78D 80.9(2) . .
O32 Cd8 O78D 78.7(2) . .
O2X Cd8 O78D 174.0(3) . .
O1J Cd8 O78D 88.6(3) . .
O27 Cd9 O59A 113.4(2) . .
O27 Cd9 O3X 91.4(3) . .
O59A Cd9 O3X 138.1(3) . .
O27 Cd9 O28 88.5(4) . .
O59A Cd9 O28 109.2(3) . .
O3X Cd9 O28 104.4(4) . .
O27 Cd9 O38E 160.4(3) . .
O59A Cd9 O38E 81.54(13) . .
O3X Cd9 O38E 84.4(3) . .
O28 Cd9 O38E 74.1(3) . .
O27 Cd9 O1J 74.9(3) . .
O59A Cd9 O1J 77.0(3) . .
O3X Cd9 O1J 77.8(4) . .
O28 Cd9 O1J 163.4(4) . .
O38E Cd9 O1J 122.4(3) . .
O79F Cd10 O59D 82.63(12) . .
O79F Cd10 O3Y 123.9(3) . .
O59D Cd10 O3Y 91.8(3) . .
O79F Cd10 O3Z 91.2(3) . .
O59D Cd10 O3Z 125.2(3) . .
O3Y Cd10 O3Z 133.4(4) . .
O79F Cd10 O4Z 135.5(4) . .
O59D Cd10 O4Z 94.6(4) . .
O3Y Cd10 O4Z 100.5(4) . .
O3Z Cd10 O4Z 54.5(3) . .
O79F Cd10 O4Y 96.2(4) . .
O59D Cd10 O4Y 138.6(4) . .
O3Y Cd10 O4Y 54.7(3) . .
O3Z Cd10 O4Y 96.2(5) . .
O4Z Cd10 O4Y 113.2(6) . .
O58F Cd11 O34 163.7(3) . .
O58F Cd11 O29 91.8(3) . .
O34 Cd11 O29 100.2(4) . .
O58F Cd11 O4Y 89.0(4) . .
O34 Cd11 O4Y 100.6(5) . .
O29 Cd11 O4Y 95.0(4) . .
O58F Cd11 O78F 92.42(7) . .
O34 Cd11 O78F 76.3(3) . .
O29 Cd11 O78F 174.3(3) . .
O4Y Cd11 O78F 81.3(3) . .
O58F Cd11 O38F 83.43(7) . .
O34 Cd11 O38F 87.7(3) . .
O29 Cd11 O38F 80.8(3) . .
O4Y Cd11 O38F 171.2(3) . .
O78F Cd11 O38F 103.41(8) . .
O59F Cd12 O29 110.2(3) . .
O59F Cd12 O38G 82.80(8) . 2_665
O29 Cd12 O38G 163.1(2) . 2_665
O59F Cd12 O36 155.7(3) . .
O29 Cd12 O36 86.9(3) . .
O38G Cd12 O36 77.6(3) 2_665 .
O59F Cd12 O2Y 90.4(3) . .
O29 Cd12 O2Y 97.4(3) . .
O38G Cd12 O2Y 93.0(2) 2_665 .
O36 Cd12 O2Y 104.7(4) . .
O59F Cd12 O38G 89.75(7) . .
O29 Cd12 O38G 81.1(2) . .
O38G Cd12 O38G 88.52(11) 2_665 .
O36 Cd12 O38G 75.7(2) . .
O2Y Cd12 O38G 178.4(3) . .
O30 Cd13 O39G 157.1(3) . 2_665
O30 Cd13 O29 96.9(4) . 2_665
O39G Cd13 O29 101.4(3) 2_665 2_665
O30 Cd13 O2Y 94.4(3) . .
O39G Cd13 O2Y 96.3(3) 2_665 .
O29 Cd13 O2Y 98.2(4) 2_665 .
O30 Cd13 O1K 78.8(4) . .
O39G Cd13 O1K 80.3(2) 2_665 .
O29 Cd13 O1K 167.0(4) 2_665 .
O2Y Cd13 O1K 94.4(4) . .
O30 Cd13 O38F 82.0(2) . 2_665
O39G Cd13 O38F 88.62(9) 2_665 2_665
O29 Cd13 O38F 77.9(2) 2_665 2_665
O2Y Cd13 O38F 174.3(3) . 2_665
O1K Cd13 O38F 89.3(3) . 2_665
O30 Cd14 O79A 112.8(3) . .
O30 Cd14 O3Y 91.6(4) . .
O79A Cd14 O3Y 137.4(3) . .
O30 Cd14 O31 88.6(4) . .
O79A Cd14 O31 109.6(3) . .
O3Y Cd14 O31 105.1(4) . .
O30 Cd14 O58D 160.2(3) . .
O79A Cd14 O58D 82.45(14) . .
O3Y Cd14 O58D 84.2(3) . .
O31 Cd14 O58D 73.9(3) . .
O30 Cd14 O1K 75.0(3) . .
O79A Cd14 O1K 76.6(3) . .
O3Y Cd14 O1K 77.0(4) . .
O31 Cd14 O1K 163.6(4) . .
O58D Cd14 O1K 122.4(3) . .
O31 Cd15 O4Z 102.5(5) . .
O31 Cd15 O32 100.6(4) . .
O4Z Cd15 O32 95.1(4) . .
O31 Cd15 O38D 165.9(3) . .
O4Z Cd15 O38D 90.5(4) . .
O32 Cd15 O38D 83.3(3) . .
O31 Cd15 O58D 75.9(3) . .
O4Z Cd15 O58D 80.8(3) . .
O32 Cd15 O58D 173.8(3) . .
O38D Cd15 O58D 101.27(12) . .
O31 Cd15 O78D 88.0(3) . .
O4Z Cd15 O78D 169.6(4) . .
O32 Cd15 O78D 83.0(3) . .
O38D Cd15 O78D 79.09(11) . .
O58D Cd15 O78D 101.85(14) . .
O32 Cd16 O39D 114.4(3) . .
O32 Cd16 O35 85.2(3) . .
O39D Cd16 O35 155.8(3) . .
O32 Cd16 O2Z 97.1(3) . .
O39D Cd16 O2Z 88.0(3) . .
O35 Cd16 O2Z 104.2(3) . .
O32 Cd16 O78B 161.6(2) . .
O39D Cd16 O78B 81.10(11) . .
O35 Cd16 O78B 77.5(2) . .
O2Z Cd16 O78B 93.1(2) . .
O32 Cd16 O38B 81.0(2) . .
O39D Cd16 O38B 93.30(15) . .
O35 Cd16 O38B 75.1(2) . .
O2Z Cd16 O38B 178.0(3) . .
O78B Cd16 O38B 88.56(8) . .
O79B Cd17 O33 156.9(3) . .
O79B Cd17 O23 101.6(3) . 3_565
O33 Cd17 O23 96.5(3) . 3_565
O79B Cd17 O2Z 96.4(3) . .
O33 Cd17 O2Z 95.4(3) . .
O23 Cd17 O2Z 97.5(3) 3_565 .
O79B Cd17 O1L 81.3(3) . .
O33 Cd17 O1L 78.3(4) . .
O23 Cd17 O1L 168.5(4) 3_565 .
O2Z Cd17 O1L 93.1(4) . .
O79B Cd17 O58E 88.13(17) . 3_565
O33 Cd17 O58E 81.2(3) . 3_565
O23 Cd17 O58E 79.1(4) 3_565 3_565
O2Z Cd17 O58E 174.9(3) . 3_565
O1L Cd17 O58E 89.9(4) . 3_565
O33 Cd18 O3Z 92.6(3) . .
O33 Cd18 O39A 110.5(3) . 3_565
O3Z Cd18 O39A 139.4(4) . 3_565
O33 Cd18 O34 89.3(4) . .
O3Z Cd18 O34 106.9(5) . .
O39A Cd18 O34 106.4(4) 3_565 .
O33 Cd18 O78F 161.5(3) . .
O3Z Cd18 O78F 84.6(2) . .
O39A Cd18 O78F 82.7(2) 3_565 .
O34 Cd18 O78F 74.2(3) . .
O33 Cd18 O1L 74.2(4) . .
O3Z Cd18 O1L 77.4(4) . .
O39A Cd18 O1L 77.5(3) 3_565 .
O34 Cd18 O1L 163.2(4) . .
O78F Cd18 O1L 122.7(3) . .
O33 Cd19 O37 98.4(4) 2_665 .
O33 Cd19 O59E 100.1(3) 2_665 .
O37 Cd19 O59E 155.0(3) . .
O33 Cd19 O58A 174.7(3) 2_665 .
O37 Cd19 O58A 77.6(3) . .
O59E Cd19 O58A 84.73(14) . .
O33 Cd19 O28 91.7(3) 2_665 .
O37 Cd19 O28 89.8(4) . .
O59E Cd19 O28 106.3(3) . .
O58A Cd19 O28 84.9(3) . .
O33 Cd19 O38A 91.0(2) 2_665 .
O37 Cd19 O38A 75.3(2) . .
O59E Cd19 O38A 87.69(11) . .
O58A Cd19 O38A 91.26(8) . .
O28 Cd19 O38A 165.1(3) . .
O79D Cd20 O27 101.3(3) . .
O79D Cd20 O37 153.8(3) . .
O27 Cd20 O37 94.4(3) . .
O79D Cd20 O78A 86.45(14) . .
O27 Cd20 O78A 172.2(3) . .
O37 Cd20 O78A 78.4(2) . .
O79D Cd20 O31 112.1(3) . .
O27 Cd20 O31 90.5(3) . .
O37 Cd20 O31 88.4(4) . .
O78A Cd20 O31 86.5(2) . .
O79D Cd20 O58A 84.11(12) . .
O27 Cd20 O58A 88.9(2) . .
O37 Cd20 O58A 75.3(2) . .
O78A Cd20 O58A 92.04(8) . .
O31 Cd20 O58A 163.6(3) . .
O37 Cd21 O39F 156.2(3) . 2_665
O37 Cd21 O30 95.1(3) . .
O39F Cd21 O30 98.4(3) 2_665 .
O37 Cd21 O38A 77.5(2) . .
O39F Cd21 O38A 89.84(14) 2_665 .
O30 Cd21 O38A 171.7(3) . .
O37 Cd21 O34 88.4(4) . 2_665
O39F Cd21 O34 110.7(3) 2_665 2_665
O30 Cd21 O34 91.1(4) . 2_665
O38A Cd21 O34 85.1(3) . 2_665
O37 Cd21 O78A 75.8(3) . .
O39F Cd21 O78A 84.47(10) 2_665 .
O30 Cd21 O78A 90.7(3) . .
O38A Cd21 O78A 90.98(8) . .
O34 Cd21 O78A 164.3(3) 2_665 .
O39C Cd22 O24 98.8(3) . 3_565
O39C Cd22 O38 154.4(4) . .
O24 Cd22 O38 96.2(4) 3_565 .
O39C Cd22 O38H 87.87(13) . .
O24 Cd22 O38H 173.1(3) 3_565 .
O38 Cd22 O38H 78.2(2) . .
O39C Cd22 O25 112.7(3) . .
O24 Cd22 O25 90.9(3) 3_565 .
O38 Cd22 O25 87.6(4) . .
O38H Cd22 O25 84.9(3) . .
O39C Cd22 O38H 83.52(10) . 3_565
O24 Cd22 O38H 89.4(2) 3_565 3_565
O38 Cd22 O38H 76.0(2) . 3_565
O38H Cd22 O38H 93.05(14) . 3_565
O25 Cd22 O38H 163.5(3) . 3_565
Cd2 O23 Cd3 105.1(4) . .
Cd2 O23 Cd17 103.8(4) . 2_665
Cd3 O23 Cd17 122.4(4) . 2_665
Cd5 O24 Cd4 105.8(4) . .
Cd5 O24 Cd22 107.3(4) . 2_665
Cd4 O24 Cd22 119.4(5) . 2_665
Cd6 O25 Cd5 107.9(4) . .
Cd6 O25 Cd22 107.2(4) . .
Cd5 O25 Cd22 107.4(4) . .
Cd6 O25 H25 111.3 . .
Cd5 O25 H25 111.3 . .
Cd22 O25 H25 111.3 . .
Cd6 O26 Cd7 104.7(4) . .
Cd6 O26 Cd4 104.5(4) . 3_565
Cd7 O26 Cd4 122.9(4) . 3_565
Cd8 O27 Cd9 105.0(4) . .
Cd8 O27 Cd20 118.1(4) . .
Cd9 O27 Cd20 107.5(4) . .
Cd2 O28 Cd9 107.9(4) . .
Cd2 O28 Cd19 109.8(5) . .
Cd9 O28 Cd19 108.5(4) . .
Cd2 O28 H28 110.2 . .
Cd9 O28 H28 110.2 . .
Cd19 O28 H28 110.2 . .
Cd12 O29 Cd11 105.0(4) . .
Cd12 O29 Cd13 123.5(4) . 3_565
Cd11 O29 Cd13 105.2(4) . 3_565
Cd13 O30 Cd14 105.9(4) . .
Cd13 O30 Cd21 118.6(4) . .
Cd14 O30 Cd21 107.4(4) . .
Cd15 O31 Cd14 108.1(4) . .
Cd15 O31 Cd20 108.4(4) . .
Cd14 O31 Cd20 108.3(4) . .
Cd15 O31 H31 110.6 . .
Cd14 O31 H31 110.6 . .
Cd20 O31 H31 110.7 . .
Cd16 O32 Cd15 104.5(4) . .
Cd16 O32 Cd8 123.3(4) . .
Cd15 O32 Cd8 104.0(4) . .
Cd18 O33 Cd17 105.6(4) . .
Cd18 O33 Cd19 108.8(4) . 3_565
Cd17 O33 Cd19 120.4(4) . 3_565
Cd11 O34 Cd18 106.7(4) . .
Cd11 O34 Cd21 110.1(4) . 3_565
Cd18 O34 Cd21 110.6(5) . 3_565
Cd11 O34 H34 109.8 . .
Cd18 O34 H34 109.8 . .
Cd21 O34 H34 109.8 3_565 .
Cd16 O35 Cd7 105.0(4) . .
Cd16 O35 Cd3 104.2(4) . 3_565
Cd7 O35 Cd3 103.7(3) . 3_565
Cd16 O35 H35 114.2 . .
Cd7 O35 H35 114.2 . .
Cd3 O35 H35 114.2 3_565 .
Cd12 O36 Cd12 104.1(4) 3_565 .
Cd12 O36 Cd12 104.1(4) 3_565 2_665
Cd12 O36 Cd12 104.1(4) . 2_665
Cd12 O36 H36 114.4 3_565 .
Cd12 O36 H36 114.4 . .
Cd12 O36 H36 114.4 2_665 .
Cd19 O37 Cd21 107.2(4) . .
Cd19 O37 Cd20 107.8(4) . .
Cd21 O37 Cd20 106.9(4) . .
Cd22 O38 Cd22 107.0(4) 3_565 .
Cd22 O38 Cd22 107.0(4) 3_565 2_665
Cd22 O38 Cd22 107.0(4) . 2_665
O2W N1W O4W 122.8(11) . .
O2W N1W O3W 123.4(11) . .
O4W N1W O3W 113.6(11) . .
N1W O2W Cd4 123.2(7) . .
N1W O2W Cd3 129.0(7) . .
Cd4 O2W Cd3 106.0(4) . .
N1W O3W Cd5 142.0(9) . .
N1W O3W Cd1 96.0(7) . .
Cd5 O3W Cd1 117.7(4) . .
N1W O4W Cd2 138.5(9) . .
N1W O4W Cd1 95.2(8) . .
Cd2 O4W Cd1 121.7(5) . .
O4X N1X O3X 113.8(10) . .
O4X N1X O2X 122.2(10) . .
O3X N1X O2X 124.0(10) . .
N1X O2X Cd8 122.7(7) . .
N1X O2X Cd7 128.7(7) . .
Cd8 O2X Cd7 105.8(3) . .
N1X O3X Cd9 142.3(8) . .
N1X O3X Cd1 95.3(7) . .
Cd9 O3X Cd1 119.7(4) . .
N1X O4X Cd6 140.8(8) . .
N1X O4X Cd1 96.5(7) . .
Cd6 O4X Cd1 121.3(4) . .
O4Y N1Y O2Y 123.3(11) . .
O4Y N1Y O3Y 113.3(11) . .
O2Y N1Y O3Y 123.4(11) . .
N1Y O2Y Cd13 123.2(8) . .
N1Y O2Y Cd12 128.5(8) . .
Cd13 O2Y Cd12 106.0(4) . .
N1Y O3Y Cd14 140.7(9) . .
N1Y O3Y Cd10 96.3(7) . .
Cd14 O3Y Cd10 118.4(4) . .
N1Y O4Y Cd11 138.5(9) . .
N1Y O4Y Cd10 95.6(8) . .
Cd11 O4Y Cd10 121.7(5) . .
O2Z N1Z O3Z 125.2(10) . .
O2Z N1Z O4Z 122.3(10) . .
O3Z N1Z O4Z 112.5(10) . .
N1Z O2Z Cd17 123.1(7) . .
N1Z O2Z Cd16 128.2(7) . .
Cd17 O2Z Cd16 106.8(3) . .
N1Z O3Z Cd18 141.4(8) . .
N1Z O3Z Cd10 97.0(7) . .
Cd18 O3Z Cd10 119.2(4) . .
N1Z O4Z Cd15 141.8(8) . .
N1Z O4Z Cd10 96.0(7) . .
Cd15 O4Z Cd10 121.7(4) . .
C2I O1I Cd4 120.1(10) . .
C2I O1I Cd5 147.8(10) . .
Cd4 O1I Cd5 88.6(3) . .
O1I C2I N3I 128.2(15) . .
O1I C2I H2I 115.9 . .
N3I C2I H2I 115.9 . .
C2I N3I C5I 122.2(16) . .
C2I N3I C4I 120.8(14) . .
C5I N3I C4I 117.0(15) . .
N3I C4I H4I1 109.5 . .
N3I C4I H4I2 109.5 . .
H4I1 C4I H4I2 109.5 . .
N3I C4I H4I3 109.5 . .
H4I1 C4I H4I3 109.5 . .
H4I2 C4I H4I3 109.5 . .
N3I C5I H5I1 109.5 . .
N3I C5I H5I2 109.5 . .
H5I1 C5I H5I2 109.5 . .
N3I C5I H5I3 109.5 . .
H5I1 C5I H5I3 109.5 . .
H5I2 C5I H5I3 109.5 . .
C2J O1J Cd8 117.9(10) . .
C2J O1J Cd9 148.5(11) . .
Cd8 O1J Cd9 88.1(4) . .
O1J C2J N3J 127.6(17) . .
O1J C2J H2J 116.2 . .
N3J C2J H2J 116.2 . .
C2J N3J C5J 121.3(18) . .
C2J N3J C4J 122.2(16) . .
C5J N3J C4J 116.2(17) . .
N3J C4J H4J1 109.5 . .
N3J C4J H4J2 109.5 . .
H4J1 C4J H4J2 109.5 . .
N3J C4J H4J3 109.5 . .
H4J1 C4J H4J3 109.5 . .
H4J2 C4J H4J3 109.5 . .
N3J C5J H5J1 109.5 . .
N3J C5J H5J2 109.5 . .
H5J1 C5J H5J2 109.5 . .
N3J C5J H5J3 109.5 . .
H5J1 C5J H5J3 109.5 . .
H5J2 C5J H5J3 109.5 . .
C2K O1K Cd13 120.2(11) . .
C2K O1K Cd14 148.3(11) . .
Cd13 O1K Cd14 88.2(3) . .
O1K C2K N3K 128.4(17) . .
O1K C2K H2K 115.8 . .
N3K C2K H2K 115.8 . .
C2K N3K C5K 122.4(17) . .
C2K N3K C4K 123.2(15) . .
C5K N3K C4K 114.3(16) . .
N3K C4K H4K1 109.5 . .
N3K C4K H4K2 109.5 . .
H4K1 C4K H4K2 109.5 . .
N3K C4K H4K3 109.5 . .
H4K1 C4K H4K3 109.5 . .
H4K2 C4K H4K3 109.5 . .
N3K C4K H4K4 109.5 . .
H4K1 C4K H4K4 141.1 . .
H4K2 C4K H4K4 56.3 . .
H4K3 C4K H4K4 56.3 . .
N3K C4K H4K5 109.5 . .
H4K1 C4K H4K5 56.3 . .
H4K2 C4K H4K5 141.1 . .
H4K3 C4K H4K5 56.3 . .
H4K4 C4K H4K5 109.5 . .
N3K C4K H4K6 109.5 . .
H4K1 C4K H4K6 56.3 . .
H4K2 C4K H4K6 56.3 . .
H4K3 C4K H4K6 141.1 . .
H4K4 C4K H4K6 109.5 . .
H4K5 C4K H4K6 109.5 . .
N3K C5K H5K1 109.5 . .
N3K C5K H5K2 109.5 . .
H5K1 C5K H5K2 109.5 . .
N3K C5K H5K3 109.5 . .
H5K1 C5K H5K3 109.5 . .
H5K2 C5K H5K3 109.5 . .
N3K C5K H5K4 109.5 . .
H5K1 C5K H5K4 141.1 . .
H5K2 C5K H5K4 56.3 . .
H5K3 C5K H5K4 56.3 . .
N3K C5K H5K5 109.5 . .
H5K1 C5K H5K5 56.3 . .
H5K2 C5K H5K5 141.1 . .
H5K3 C5K H5K5 56.3 . .
H5K4 C5K H5K5 109.5 . .
N3K C5K H5K6 109.5 . .
H5K1 C5K H5K6 56.3 . .
H5K2 C5K H5K6 56.3 . .
H5K3 C5K H5K6 141.1 . .
H5K4 C5K H5K6 109.5 . .
H5K5 C5K H5K6 109.5 . .
C2L O1L Cd17 119.2(10) . .
C2L O1L Cd18 146.3(11) . .
Cd17 O1L Cd18 89.1(4) . .
O1L C2L N3L 128.6(16) . .
O1L C2L H2L 115.7 . .
N3L C2L H2L 115.7 . .
C2L N3L C5L 120.0(16) . .
C2L N3L C4L 121.5(15) . .
C5L N3L C4L 118.0(16) . .
N3L C4L H4L1 109.5 . .
N3L C4L H4L2 109.5 . .
H4L1 C4L H4L2 109.5 . .
N3L C4L H4L3 109.5 . .
H4L1 C4L H4L3 109.5 . .
H4L2 C4L H4L3 109.5 . .
N3L C5L H5L1 109.5 . .
N3L C5L H5L2 109.5 . .
H5L1 C5L H5L2 109.5 . .
N3L C5L H5L3 109.5 . .
H5L1 C5L H5L3 109.5 . .
H5L2 C5L H5L3 109.5 . .
O1M C2M N3M 124(3) . .
O1M C2M H2M 117.9 . .
N3M C2M H2M 117.9 . .
C2M N3M C5M 121(2) . .
C2M N3M C4M 123(2) . .
C5M N3M C4M 116(2) . .
N3M C4M H4M1 109.5 . .
N3M C4M H4M2 109.5 . .
H4M1 C4M H4M2 109.5 . .
N3M C4M H4M3 109.5 . .
H4M1 C4M H4M3 109.5 . .
H4M2 C4M H4M3 109.5 . .
N3M C5M H5M1 109.5 . .
N3M C5M H5M2 109.5 . .
H5M1 C5M H5M2 109.5 . .
N3M C5M H5M3 109.5 . .
H5M1 C5M H5M3 109.5 . .
H5M2 C5M H5M3 109.5 . .
O1P C2P N3P 118(2) . .
O1P C2P H2P 120.9 . .
N3P C2P H2P 120.9 . .
C2P N3P C5P 117(2) . .
C2P N3P C4P 120(2) . .
C5P N3P C4P 121(2) . .
N3P C4P H4P1 109.5 . .
N3P C4P H4P2 109.5 . .
H4P1 C4P H4P2 109.5 . .
N3P C4P H4P3 109.5 . .
H4P1 C4P H4P3 109.5 . .
H4P2 C4P H4P3 109.5 . .
N3P C5P H5P1 109.5 . .
N3P C5P H5P2 109.5 . .
H5P1 C5P H5P2 109.5 . .
N3P C5P H5P3 109.5 . .
H5P1 C5P H5P3 109.5 . .
H5P2 C5P H5P3 109.5 . .
C12A C11A C16A 120.0 . .
C12A C11A C21A 121.2 . .
C16A C11A C21A 118.7 . .
C13A C12A C11A 120.0 . .
C13A C12A H12A 120.0 . .
C11A C12A H12A 120.0 . .
C14A C13A C12A 120.0 . .
C14A C13A C41A 120.1 . .
C12A C13A C41A 119.7 . .
C13A C14A C15A 120.0 . .
C13A C14A H14A 120.0 . .
C15A C14A H14A 120.0 . .
C14A C15A C16A 120.0 . .
C14A C15A C61A 119.3 . .
C16A C15A C61A 120.7 . .
C15A C16A C11A 120.0 . .
C15A C16A H16A 120.0 . .
C11A C16A H16A 120.0 . .
C22A C21A C26A 117.5 . .
C22A C21A C11A 123.1 . .
C26A C21A C11A 119.4 . .
C21A C22A C23A 122.2 . .
C21A C22A C31A 121.8 . .
C23A C22A C31A 116.0 . .
C24A C23A C22A 118.2 . .
C24A C23A H23A 120.9 . .
C22A C23A H23A 120.9 . .
C23A C24A C25A 120.5 . .
C23A C24A H24A 119.7 . .
C25A C24A H24A 119.7 . .
C26A C25A C24A 119.5 . .
C26A C25A H25A 120.3 . .
C24A C25A H25A 120.3 . .
C25A C26A C21A 121.9 . .
C25A C26A H26A 119.1 . .
C21A C26A H26A 119.1 . .
C36A C31A C32A 119.9 . .
C36A C31A C22A 120.5 . .
C32A C31A C22A 119.5 . .
C33A C32A C31A 119.8 . .
C33A C32A H32A 120.1 . .
C31A C32A H32A 120.1 . .
C32A C33A C34A 121.2 . .
C32A C33A H33A 119.4 . .
C34A C33A H33A 119.4 . .
C35A C34A C33A 118.0 . .
C35A C34A C37A 118.3 . .
C33A C34A C37A 123.7 . .
C34A C35A C36A 120.2 . .
C34A C35A H35A 119.9 . .
C36A C35A H35A 119.9 . .
C31A C36A C35A 120.7 . .
C31A C36A H36A 119.7 . .
C35A C36A H36A 119.7 . .
O39A C37A O38A 120.9 . .
O39A C37A C34A 121.7 . .
O38A C37A C34A 117.3 . .
C37A O38A Cd21 121.32(9) . .
C37A O38A Cd19 133.80(9) . .
Cd21 O38A Cd19 98.14(11) . .
C37A O39A Cd18 114.48(11) . 2_665
C46A C41A C42A 120.6 . .
C46A C41A C13A 117.9 . .
C42A C41A C13A 121.5 . .
C43A C42A C41A 117.9 . .
C43A C42A C51A 117.5 . .
C41A C42A C51A 124.2 . .
C42A C43A C44A 123.7 . .
C42A C43A H43A 118.2 . .
C44A C43A H43A 118.2 . .
C45A C44A C43A 116.7 . .
C45A C44A H44A 121.6 . .
C43A C44A H44A 121.6 . .
C44A C45A C46A 121.2 . .
C44A C45A H45A 119.4 . .
C46A C45A H45A 119.4 . .
C41A C46A C45A 119.5 . .
C41A C46A H46A 120.2 . .
C45A C46A H46A 120.2 . .
C52A C51A C56A 118.5 . .
C52A C51A C42A 121.5 . .
C56A C51A C42A 119.9 . .
C51A C52A C53A 121.0 . .
C51A C52A H52A 119.5 . .
C53A C52A H52A 119.5 . .
C54A C53A C52A 121.5 . .
C54A C53A H53A 119.2 . .
C52A C53A H53A 119.2 . .
C53A C54A C55A 119.0 . .
C53A C54A C57A 122.3 . .
C55A C54A C57A 118.6 . .
C56A C55A C54A 120.2 . .
C56A C55A H55A 119.9 . .
C54A C55A H55A 119.9 . .
C55A C56A C51A 119.7 . .
C55A C56A H56A 120.2 . .
C51A C56A H56A 120.2 . .
O59A C57A O58A 121.3 . .
O59A C57A C54A 120.5 . .
O58A C57A C54A 117.9 . .
C57A O58A Cd19 126.56(9) . .
C57A O58A Cd20 131.98(9) . .
Cd19 O58A Cd20 97.95(11) . .
C57A O59A Cd9 111.20(10) . .
C62A C61A C66A 118.0 . .
C62A C61A C15A 120.9 . .
C66A C61A C15A 120.7 . .
C61A C62A C63A 122.7 . .
C61A C62A C71A 123.3 . .
C63A C62A C71A 114.0 . .
C62A C63A C64A 119.7 . .
C62A C63A H63A 120.2 . .
C64A C63A H63A 120.2 . .
C65A C64A C63A 118.3 . .
C65A C64A H64A 120.9 . .
C63A C64A H64A 120.9 . .
C66A C65A C64A 119.0 . .
C66A C65A H65A 120.5 . .
C64A C65A H65A 120.5 . .
C61A C66A C65A 121.9 . .
C61A C66A H66A 119.0 . .
C65A C66A H66A 119.0 . .
C76A C71A C72A 123.3 . .
C76A C71A C62A 120.3 . .
C72A C71A C62A 116.4 . .
C71A C72A C73A 116.8 . .
C71A C72A H72A 121.6 . .
C73A C72A H72A 121.6 . .
C74A C73A C72A 121.1 . .
C74A C73A H73A 119.4 . .
C72A C73A H73A 119.4 . .
C75A C74A C73A 120.2 . .
C75A C74A C77A 118.4 . .
C73A C74A C77A 121.1 . .
C74A C75A C76A 118.8 . .
C74A C75A H75A 120.6 . .
C76A C75A H75A 120.6 . .
C71A C76A C75A 119.6 . .
C71A C76A H76A 120.2 . .
C75A C76A H76A 120.2 . .
O79A C77A O78A 121.1 . .
O79A C77A C74A 120.3 . .
O78A C77A C74A 118.6 . .
C77A O78A Cd20 125.33(10) . .
C77A O78A Cd21 131.10(8) . .
Cd20 O78A Cd21 97.25(11) . .
C77A O79A Cd14 113.72(10) . .
C12B C11B C16B 120.0 . .
C12B C11B C21B 119.3 . .
C16B C11B C21B 120.7 . .
C11B C12B C13B 120.0 . .
C11B C12B H12B 120.0 . .
C13B C12B H12B 120.0 . .
C12B C13B C14B 120.0 . .
C12B C13B C41B 122.4 . .
C14B C13B C41B 117.4 . .
C15B C14B C13B 120.0 . .
C15B C14B H14B 120.0 . .
C13B C14B H14B 120.0 . .
C14B C15B C16B 120.0 . .
C14B C15B C61B 122.6 . .
C16B C15B C61B 117.3 . .
C15B C16B C11B 120.0 . .
C15B C16B H16B 120.0 . .
C11B C16B H16B 120.0 . .
C22B C21B C26B 119.5 . .
C22B C21B C11B 122.7 . .
C26B C21B C11B 117.6 . .
C23B C22B C21B 118.8 . .
C23B C22B C31B 119.4 . .
C21B C22B C31B 121.6 . .
C22B C23B C24B 122.6 . .
C22B C23B H23B 118.7 . .
C24B C23B H23B 118.7 . .
C25B C24B C23B 118.4 . .
C25B C24B H24B 120.8 . .
C23B C24B H24B 120.8 . .
C24B C25B C26B 121.0 . .
C24B C25B H25B 119.5 . .
C26B C25B H25B 119.5 . .
C21B C26B C25B 119.6 . .
C21B C26B H26B 120.2 . .
C25B C26B H26B 120.2 . .
C32B C31B C36B 118.0 . .
C32B C31B C22B 123.3 . .
C36B C31B C22B 118.6 . .
C31B C32B C33B 122.7 . .
C31B C32B H32B 118.6 . .
C33B C32B H32B 118.6 . .
C32B C33B C34B 119.1 . .
C32B C33B H33B 120.4 . .
C34B C33B H33B 120.4 . .
C33B C34B C35B 120.1 . .
C33B C34B C37B 119.8 . .
C35B C34B C37B 120.1 . .
C36B C35B C34B 118.6 . .
C36B C35B H35B 120.7 . .
C34B C35B H35B 120.7 . .
C35B C36B C31B 121.2 . .
C35B C36B H36B 119.4 . .
C31B C36B H36B 119.4 . .
O39B C37B O38B 124.6 . .
O39B C37B C34B 117.0 . .
O38B C37B C34B 118.3 . .
C37B O38B Cd7 127.73(10) . .
C37B O38B Cd16 121.04(9) . .
Cd7 O38B Cd16 103.03(12) . .
C37B O39B Cd8 116.44(11) . .
C42B C41B C46B 118.8 . .
C42B C41B C13B 123.3 . .
C46B C41B C13B 117.7 . .
C41B C42B C43B 120.9 . .
C41B C42B C51B 122.6 . .
C43B C42B C51B 116.4 . .
C44B C43B C42B 117.5 . .
C44B C43B H43B 121.3 . .
C42B C43B H43B 121.3 . .
C45B C44B C43B 123.5 . .
C45B C44B H44B 118.2 . .
C43B C44B H44B 118.2 . .
C44B C45B C46B 118.3 . .
C44B C45B H45B 120.8 . .
C46B C45B H45B 120.8 . .
C45B C46B C41B 119.8 . .
C45B C46B H46B 120.1 . .
C41B C46B H46B 120.1 . .
C56B C51B C52B 116.4 . .
C56B C51B C42B 121.0 . .
C52B C51B C42B 122.1 . .
C53B C52B C51B 121.8 . .
C53B C52B H52B 119.1 . .
C51B C52B H52B 119.1 . .
C52B C53B C54B 121.9 . .
C52B C53B H53B 119.1 . .
C54B C53B H53B 119.1 . .
C53B C54B C55B 120.5 . .
C53B C54B C57B 121.7 . .
C55B C54B C57B 117.6 . .
C56B C55B C54B 117.4 . .
C56B C55B H55B 121.3 . .
C54B C55B H55B 121.3 . .
C55B C56B C51B 122.1 . .
C55B C56B H56B 119.0 . .
C51B C56B H56B 119.0 . .
O59B C57B O58B 125.2 . .
O59B C57B C54B 118.0 . .
O58B C57B C54B 116.8 . .
C57B O58B Cd3 127.95(10) . 3_565
C57B O58B Cd7 121.55(9) . .
Cd3 O58B Cd7 102.88(12) 3_565 .
C57B O59B Cd4 115.47(11) . 3_565
C66B C61B C62B 117.2 . .
C66B C61B C15B 118.1 . .
C62B C61B C15B 124.5 . .
C63B C62B C61B 125.0 . .
C63B C62B C71B 115.1 . .
C61B C62B C71B 120.0 . .
C62B C63B C64B 113.0 . .
C62B C63B H63B 123.5 . .
C64B C63B H63B 123.5 . .
C65B C64B C63B 125.6 . .
C65B C64B H64B 117.2 . .
C63B C64B H64B 117.2 . .
C64B C65B C66B 117.9 . .
C64B C65B H65B 121.1 . .
C66B C65B H65B 121.1 . .
C61B C66B C65B 120.9 . .
C61B C66B H66B 119.5 . .
C65B C66B H66B 119.5 . .
C72B C71B C62B 122.9 . .
C72B C71B C76B 116.7 . .
C62B C71B C76B 120.3 . .
C73B C72B C71B 122.3 . .
C73B C72B H72B 118.9 . .
C71B C72B H72B 118.9 . .
C72B C73B C74B 119.8 . .
C72B C73B H73B 120.1 . .
C74B C73B H73B 120.1 . .
C75B C74B C73B 119.5 . .
C75B C74B C77B 119.6 . .
C73B C74B C77B 120.9 . .
C76B C75B C74B 121.7 . .
C76B C75B H75B 119.1 . .
C74B C75B H75B 119.1 . .
C75B C76B C71B 119.7 . .
C75B C76B H76B 120.1 . .
C71B C76B H76B 120.1 . .
O79B C77B O78B 126.0 . .
O79B C77B C74B 118.3 . .
O78B C77B C74B 115.7 . .
C77B O78B Cd16 127.26(9) . .
C77B O78B Cd3 121.19(9) . 3_565
Cd16 O78B Cd3 101.19(12) . 3_565
C77B O79B Cd17 117.13(11) . .
C12C C11C C16C 120.0 . .
C12C C11C C21C 118.0 . .
C16C C11C C21C 121.9 . .
C11C C12C C13C 120.0 . .
C11C C12C H12C 120.0 . .
C13C C12C H12C 120.0 . .
C14C C13C C12C 120.0 . .
C14C C13C C41C 118.4 . .
C12C C13C C41C 121.6 . .
C15C C14C C13C 120.0 . .
C15C C14C H14C 120.0 . .
C13C C14C H14C 120.0 . .
C14C C15C C16C 120.0 . .
C14C C15C C61C 118.0 . .
C16C C15C C61C 122.0 . .
C15C C16C C11C 120.0 . .
C15C C16C H16C 120.0 . .
C11C C16C H16C 120.0 . .
C22C C21C C26C 121.0 . .
C22C C21C C11C 120.9 . .
C26C C21C C11C 118.1 . .
C21C C22C C23C 123.5 . .
C21C C22C C31C 123.3 . .
C23C C22C C31C 113.1 . .
C24C C23C C22C 113.5 . .
C24C C23C H23C 123.2 . .
C22C C23C H23C 123.2 . .
C25C C24C C23C 119.1 . .
C25C C24C H24C 120.5 . .
C23C C24C H24C 120.5 . .
C26C C25C C24C 123.7 . .
C26C C25C H25C 118.1 . .
C24C C25C H25C 118.1 . .
C25C C26C C21C 117.8 . .
C25C C26C H26C 121.1 . .
C21C C26C H26C 121.1 . .
C32C C31C C36C 122.4 . .
C32C C31C C22C 111.3 . .
C36C C31C C22C 125.7 . .
C33C C32C C31C 117.4 . .
C33C C32C H32C 121.3 . .
C31C C32C H32C 121.3 . .
C34C C33C C32C 121.1 . .
C34C C33C H33C 119.4 . .
C32C C33C H33C 119.4 . .
C33C C34C C35C 120.2 . .
C33C C34C C37C 118.3 . .
C35C C34C C37C 121.3 . .
C36C C35C C34C 121.3 . .
C36C C35C H35C 119.4 . .
C34C C35C H35C 119.4 . .
C35C C36C C31C 117.4 . .
C35C C36C H36C 121.3 . .
C31C C36C H36C 121.3 . .
O39C C37C O38C 125.7 . .
O39C C37C C34C 119.0 . .
O38C C37C C34C 115.1 . .
C37C O38C Cd6 141.07(9) . .
C37C O38C Cd4 122.58(12) . 3_565
Cd6 O38C Cd4 93.61(12) . 3_565
C37C O39C Cd22 108.30(11) . .
C46C C41C C42C 118.7 . .
C46C C41C C13C 118.8 . .
C42C C41C C13C 122.5 . .
C43C C42C C41C 120.2 . .
C43C C42C C51C 118.8 . .
C41C C42C C51C 120.8 . .
C44C C43C C42C 120.1 . .
C44C C43C H43C 120.0 . .
C42C C43C H43C 120.0 . .
C43C C44C C45C 120.7 . .
C43C C44C H44C 119.6 . .
C45C C44C H44C 119.6 . .
C46C C45C C44C 120.9 . .
C46C C45C H45C 119.5 . .
C44C C45C H45C 119.5 . .
C41C C46C C45C 119.2 . .
C41C C46C H46C 120.4 . .
C45C C46C H46C 120.4 . .
C52C C51C C56C 118.4 . .
C52C C51C C42C 119.2 . .
C56C C51C C42C 122.2 . .
C51C C52C C53C 121.3 . .
C51C C52C H52C 119.4 . .
C53C C52C H52C 119.4 . .
C54C C53C C52C 118.0 . .
C54C C53C H53C 121.0 . .
C52C C53C H53C 121.0 . .
C55C C54C C53C 121.0 . .
C55C C54C C57C 122.6 . .
C53C C54C C57C 116.3 . .
C56C C55C C54C 119.6 . .
C56C C55C H55C 120.2 . .
C54C C55C H55C 120.2 . .
C55C C56C C51C 121.0 . .
C55C C56C H56C 119.5 . .
C51C C56C H56C 119.5 . .
O58C C57C O59C 124.4 . .
O58C C57C C54C 116.7 . .
O59C C57C C54C 118.9 . .
C57C O58C Cd6 153.82(9) . .
C57C O59C Cd7 113.23(10) . .
C66C C61C C62C 119.8 . .
C66C C61C C15C 117.3 . .
C62C C61C C15C 122.7 . .
C61C C62C C71C 121.7 . .
C61C C62C C63C 121.2 . .
C71C C62C C63C 116.9 . .
C64C C63C C62C 115.7 . .
C64C C63C H63C 122.2 . .
C62C C63C H63C 122.2 . .
C65C C64C C63C 122.8 . .
C65C C64C H64C 118.6 . .
C63C C64C H64C 118.6 . .
C64C C65C C66C 121.3 . .
C64C C65C H65C 119.3 . .
C66C C65C H65C 119.3 . .
C61C C66C C65C 118.9 . .
C61C C66C H66C 120.5 . .
C65C C66C H66C 120.5 . .
C72C C71C C76C 116.3 . .
C72C C71C C62C 122.1 . .
C76C C71C C62C 121.5 . .
C71C C72C C73C 122.8 . .
C71C C72C H72C 118.6 . .
C73C C72C H72C 118.6 . .
C72C C73C C74C 119.5 . .
C72C C73C H73C 120.2 . .
C74C C73C H73C 120.2 . .
C73C C74C C75C 119.4 . .
C73C C74C C77C 118.7 . .
C75C C74C C77C 121.9 . .
C76C C75C C74C 117.8 . .
C76C C75C H75C 121.1 . .
C74C C75C H75C 121.1 . .
C75C C76C C71C 123.8 . .
C75C C76C H76C 118.1 . .
C71C C76C H76C 118.1 . .
O78C C77C O79C 121.8 . .
O78C C77C C74C 120.0 . .
O79C C77C C74C 117.9 . .
C77C O78C Cd6 140.31(9) . .
C77C O78C Cd5 116.63(12) . .
Cd6 O78C Cd5 100.56(12) . .
C77C O79C Cd1 116.73(12) . .
C12D C11D C16D 120.0 . .
C12D C11D C21D 122.4 . .
C16D C11D C21D 117.6 . .
C13D C12D C11D 120.0 . .
C13D C12D H12D 120.0 . .
C11D C12D H12D 120.0 . .
C14D C13D C12D 120.0 . .
C14D C13D C41D 120.9 . .
C12D C13D C41D 119.0 . .
C13D C14D C15D 120.0 . .
C13D C14D H14D 120.0 . .
C15D C14D H14D 120.0 . .
C14D C15D C16D 120.0 . .
C14D C15D C61D 117.6 . .
C16D C15D C61D 122.0 . .
C15D C16D C11D 120.0 . .
C15D C16D H16D 120.0 . .
C11D C16D H16D 120.0 . .
C22D C21D C11D 122.4 . .
C22D C21D C26D 124.3 . .
C11D C21D C26D 113.3 . .
C21D C22D C31D 123.4 . .
C21D C22D C23D 123.3 . .
C31D C22D C23D 112.6 . .
C24D C23D C22D 117.7 . .
C24D C23D H23D 121.1 . .
C22D C23D H23D 121.1 . .
C23D C24D C25D 110.5 . .
C23D C24D H24D 124.7 . .
C25D C24D H24D 124.7 . .
C26D C25D C24D 136.1 . .
C26D C25D H25D 112.0 . .
C24D C25D H25D 112.0 . .
C21D C26D C25D 107.6 . .
C21D C26D H26D 126.2 . .
C25D C26D H26D 126.2 . .
C32D C31D C36D 118.3 . .
C32D C31D C22D 118.3 . .
C36D C31D C22D 123.3 . .
C31D C32D C33D 120.0 . .
C31D C32D H32D 120.0 . .
C33D C32D H32D 120.0 . .
C34D C33D C32D 117.7 . .
C34D C33D H33D 121.1 . .
C32D C33D H33D 121.1 . .
C35D C34D C33D 122.5 . .
C35D C34D C37D 122.0 . .
C33D C34D C37D 115.4 . .
C36D C35D C34D 117.6 . .
C36D C35D H35D 121.2 . .
C34D C35D H35D 121.2 . .
C35D C36D C31D 123.8 . .
C35D C36D H36D 118.1 . .
C31D C36D H36D 118.1 . .
O38D C37D O39D 119.7 . .
O38D C37D C34D 120.6 . .
O39D C37D C34D 119.7 . .
C37D O38D Cd15 147.47(11) . .
C37D O39D Cd16 114.61(11) . .
C42D C41D C46D 121.2 . .
C42D C41D C13D 121.4 . .
C46D C41D C13D 117.4 . .
C43D C42D C41D 122.6 . .
C43D C42D C51D 117.6 . .
C41D C42D C51D 119.5 . .
C42D C43D C44D 113.3 . .
C42D C43D H43D 123.4 . .
C44D C43D H43D 123.4 . .
C45D C44D C43D 125.2 . .
C45D C44D H44D 117.4 . .
C43D C44D H44D 117.4 . .
C44D C45D C46D 123.0 . .
C44D C45D H45D 118.5 . .
C46D C45D H45D 118.5 . .
C45D C46D C41D 114.3 . .
C45D C46D H46D 122.9 . .
C41D C46D H46D 122.9 . .
C52D C51D C56D 118.1 . .
C52D C51D C42D 121.5 . .
C56D C51D C42D 120.1 . .
C51D C52D C53D 120.4 . .
C51D C52D H52D 119.8 . .
C53D C52D H52D 119.8 . .
C54D C53D C52D 121.3 . .
C54D C53D H53D 119.3 . .
C52D C53D H53D 119.3 . .
C53D C54D C55D 118.8 . .
C53D C54D C57D 120.6 . .
C55D C54D C57D 120.5 . .
C56D C55D C54D 117.9 . .
C56D C55D H55D 121.0 . .
C54D C55D H55D 121.0 . .
C51D C56D C55D 123.4 . .
C51D C56D H56D 118.3 . .
C55D C56D H56D 118.3 . .
O59D C57D O58D 120.7 . .
O59D C57D C54D 120.5 . .
O58D C57D C54D 118.7 . .
C57D O58D Cd15 134.90(10) . .
C57D O58D Cd14 121.93(13) . .
Cd15 O58D Cd14 100.67(14) . .
C57D O59D Cd10 118.27(14) . .
C62D C61D C66D 118.4 . .
C62D C61D C15D 122.3 . .
C66D C61D C15D 119.2 . .
C61D C62D C63D 122.3 . .
C61D C62D C71D 122.0 . .
C63D C62D C71D 114.8 . .
C62D C63D C64D 117.5 . .
C62D C63D H63D 121.3 . .
C64D C63D H63D 121.3 . .
C65D C64D C63D 118.2 . .
C65D C64D H64D 120.9 . .
C63D C64D H64D 120.9 . .
C64D C65D C66D 124.2 . .
C64D C65D H65D 117.9 . .
C66D C65D H65D 117.9 . .
C65D C66D C61D 118.8 . .
C65D C66D H66D 120.6 . .
C61D C66D H66D 120.6 . .
C72D C71D C76D 122.2 . .
C72D C71D C62D 117.4 . .
C76D C71D C62D 120.4 . .
C71D C72D C73D 122.9 . .
C71D C72D H72D 118.6 . .
C73D C72D H72D 118.6 . .
C74D C73D C72D 115.0 . .
C74D C73D H73D 122.5 . .
C72D C73D H73D 122.5 . .
C73D C74D C75D 123.1 . .
C73D C74D C77D 119.2 . .
C75D C74D C77D 117.7 . .
C74D C75D C76D 118.2 . .
C74D C75D H75D 120.9 . .
C76D C75D H75D 120.9 . .
C71D C76D C75D 118.1 . .
C71D C76D H76D 121.0 . .
C75D C76D H76D 121.0 . .
O79D C77D O78D 122.2 . .
O79D C77D C74D 123.5 . .
O78D C77D C74D 114.4 . .
C77D O78D Cd15 140.63(10) . .
C77D O78D Cd8 123.51(12) . .
Cd15 O78D Cd8 92.89(13) . .
C77D O79D Cd20 110.81(12) . .
C12E C11E C16E 120.0 . .
C12E C11E C21E 121.2 . .
C16E C11E C21E 118.6 . .
C11E C12E C13E 120.0 . .
C11E C12E H12E 120.0 . .
C13E C12E H12E 120.0 . .
C14E C13E C12E 120.0 . .
C14E C13E C41E 119.8 . .
C12E C13E C41E 119.9 . .
C13E C14E C15E 120.0 . .
C13E C14E H14E 120.0 . .
C15E C14E H14E 120.0 . .
C16E C15E C14E 120.0 . .
C16E C15E C61E 117.6 . .
C14E C15E C61E 122.3 . .
C15E C16E C11E 120.0 . .
C15E C16E H16E 120.0 . .
C11E C16E H16E 120.0 . .
C26E C21E C22E 118.9 . .
C26E C21E C11E 118.3 . .
C22E C21E C11E 122.4 . .
C23E C22E C21E 121.8 . .
C23E C22E C31E 118.6 . .
C21E C22E C31E 119.5 . .
C22E C23E C24E 118.1 . .
C22E C23E H23E 120.9 . .
C24E C23E H23E 120.9 . .
C23E C24E C25E 116.7 . .
C23E C24E H24E 121.7 . .
C25E C24E H24E 121.7 . .
C26E C25E C24E 124.0 . .
C26E C25E H25E 118.0 . .
C24E C25E H25E 118.0 . .
C25E C26E C21E 120.2 . .
C25E C26E H26E 119.9 . .
C21E C26E H26E 119.9 . .
C36E C31E C32E 119.3 . .
C36E C31E C22E 118.4 . .
C32E C31E C22E 121.7 . .
C33E C32E C31E 117.7 . .
C33E C32E H32E 121.1 . .
C31E C32E H32E 121.1 . .
C34E C33E C32E 122.0 . .
C34E C33E H33E 119.0 . .
C32E C33E H33E 119.0 . .
C33E C34E C35E 122.5 . .
C33E C34E C37E 121.3 . .
C35E C34E C37E 116.1 . .
C36E C35E C34E 117.1 . .
C36E C35E H35E 121.4 . .
C34E C35E H35E 121.4 . .
C35E C36E C31E 120.9 . .
C35E C36E H36E 119.5 . .
C31E C36E H36E 119.5 . .
O38E C37E O39E 122.4 . .
O38E C37E C34E 118.1 . .
O39E C37E C34E 119.4 . .
C37E O38E Cd2 131.73(9) . .
C37E O38E Cd9 123.87(13) . .
Cd2 O38E Cd9 100.29(13) . .
C37E O39E Cd1 120.65(13) . .
C42E C41E C46E 115.5 . .
C42E C41E C13E 122.3 . .
C46E C41E C13E 122.0 . .
C41E C42E C43E 122.0 . .
C41E C42E C51E 121.1 . .
C43E C42E C51E 116.6 . .
C44E C43E C42E 118.8 . .
C44E C43E H43E 120.6 . .
C42E C43E H43E 120.6 . .
C43E C44E C45E 117.3 . .
C43E C44E H44E 121.4 . .
C45E C44E H44E 121.4 . .
C46E C45E C44E 125.8 . .
C46E C45E H45E 117.1 . .
C44E C45E H45E 117.1 . .
C45E C46E C41E 120.6 . .
C45E C46E H46E 119.7 . .
C41E C46E H46E 119.7 . .
C52E C51E C56E 120.1 . .
C52E C51E C42E 117.5 . .
C56E C51E C42E 122.1 . .
C53E C52E C51E 120.4 . .
C53E C52E H52E 119.8 . .
C51E C52E H52E 119.8 . .
C52E C53E C54E 119.1 . .
C52E C53E H53E 120.5 . .
C54E C53E H53E 120.5 . .
C55E C54E C53E 120.1 . .
C55E C54E C57E 122.8 . .
C53E C54E C57E 117.1 . .
C54E C55E C56E 121.1 . .
C54E C55E H55E 119.4 . .
C56E C55E H55E 119.4 . .
C55E C56E C51E 119.1 . .
C55E C56E H56E 120.5 . .
C51E C56E H56E 120.5 . .
O58E C57E O59E 124.0 . .
O58E C57E C54E 120.5 . .
O59E C57E C54E 115.2 . .
C57E O58E Cd2 133.66(10) . .
C57E O58E Cd17 128.63(12) . 2_665
Cd2 O58E Cd17 93.80(12) . 2_665
C57E O59E Cd19 112.53(12) . .
C66E C61E C15E 119.4 . .
C66E C61E C62E 120.6 . .
C15E C61E C62E 118.7 . .
C71E C62E C63E 118.5 . .
C71E C62E C61E 122.9 . .
C63E C62E C61E 117.3 . .
C64E C63E C62E 119.4 . .
C64E C63E H63E 120.3 . .
C62E C63E H63E 120.3 . .
C63E C64E C65E 120.9 . .
C63E C64E H64E 119.6 . .
C65E C64E H64E 119.6 . .
C64E C65E C66E 121.5 . .
C64E C65E H65E 119.3 . .
C66E C65E H65E 119.3 . .
C61E C66E C65E 119.4 . .
C61E C66E H66E 120.3 . .
C65E C66E H66E 120.3 . .
C72E C71E C62E 121.0 . .
C72E C71E C76E 117.9 . .
C62E C71E C76E 121.0 . .
C71E C72E C73E 121.9 . .
C71E C72E H72E 119.1 . .
C73E C72E H72E 119.1 . .
C72E C73E C74E 116.8 . .
C72E C73E H73E 121.6 . .
C74E C73E H73E 121.6 . .
C75E C74E C77E 124.2 . .
C75E C74E C73E 120.1 . .
C77E C74E C73E 115.6 . .
C74E C75E C76E 123.8 . .
C74E C75E H75E 118.1 . .
C76E C75E H75E 118.1 . .
C75E C76E C71E 119.4 . .
C75E C76E H76E 120.3 . .
C71E C76E H76E 120.3 . .
O79E C77E O78E 119.4 . .
O79E C77E C74E 122.3 . .
O78E C77E C74E 118.3 . .
C77E O78E Cd2 152.59(9) . .
C77E O79E Cd3 123.24(12) . .
C12F C11F C16F 120.0 . .
C12F C11F C21F 120.3 . .
C16F C11F C21F 119.6 . .
C13F C12F C11F 120.0 . .
C13F C12F H12F 120.0 . .
C11F C12F H12F 120.0 . .
C12F C13F C14F 120.0 . .
C12F C13F C41F 118.1 . .
C14F C13F C41F 121.9 . .
C13F C14F C15F 120.0 . .
C13F C14F H14F 120.0 . .
C15F C14F H14F 120.0 . .
C16F C15F C14F 120.0 . .
C16F C15F C61F 122.7 . .
C14F C15F C61F 117.1 . .
C15F C16F C11F 120.0 . .
C15F C16F H16F 120.0 . .
C11F C16F H16F 120.0 . .
C26F C21F C22F 119.3 . .
C26F C21F C11F 117.6 . .
C22F C21F C11F 123.1 . .
C23F C22F C21F 120.5 . .
C23F C22F C31F 120.7 . .
C21F C22F C31F 118.4 . .
C22F C23F C24F 116.1 . .
C22F C23F H23F 121.9 . .
C24F C23F H23F 121.9 . .
C25F C24F C23F 122.9 . .
C25F C24F H24F 118.5 . .
C23F C24F H24F 118.5 . .
C26F C25F C24F 120.6 . .
C26F C25F H25F 119.7 . .
C24F C25F H25F 119.7 . .
C25F C26F C21F 120.2 . .
C25F C26F H26F 119.9 . .
C21F C26F H26F 119.9 . .
C36F C31F C32F 119.5 . .
C36F C31F C22F 121.9 . .
C32F C31F C22F 117.6 . .
C33F C32F C31F 122.3 . .
C33F C32F H32F 118.9 . .
C31F C32F H32F 118.9 . .
C32F C33F C34F 116.7 . .
C32F C33F H33F 121.6 . .
C34F C33F H33F 121.6 . .
C35F C34F C33F 121.6 . .
C35F C34F C37F 120.5 . .
C33F C34F C37F 117.9 . .
C34F C35F C36F 119.3 . .
C34F C35F H35F 120.4 . .
C36F C35F H35F 120.4 . .
C31F C36F C35F 120.3 . .
C31F C36F H36F 119.9 . .
C35F C36F H36F 119.9 . .
O39F C37F O38F 123.5 . .
O39F C37F C34F 120.8 . .
O38F C37F C34F 115.6 . .
C37F O38F Cd11 139.28(5) . .
C37F O38F Cd13 122.48(6) . 3_565
Cd11 O38F Cd13 94.35(7) . 3_565
C37F O39F Cd21 112.23(6) . 3_565
C42F C41F C46F 119.9 . .
C42F C41F C13F 124.4 . .
C46F C41F C13F 115.7 . .
C41F C42F C43F 121.0 . .
C41F C42F C51F 122.5 . .
C43F C42F C51F 116.6 . .
C44F C43F C42F 116.0 . .
C44F C43F H43F 122.0 . .
C42F C43F H43F 122.0 . .
C45F C44F C43F 123.5 . .
C45F C44F H44F 118.3 . .
C43F C44F H44F 118.3 . .
C44F C45F C46F 117.4 . .
C44F C45F H45F 121.3 . .
C46F C45F H45F 121.3 . .
C41F C46F C45F 121.6 . .
C41F C46F H46F 119.2 . .
C45F C46F H46F 119.2 . .
C56F C51F C52F 121.0 . .
C56F C51F C42F 120.7 . .
C52F C51F C42F 117.8 . .
C51F C52F C53F 117.2 . .
C51F C52F H52F 121.4 . .
C53F C52F H52F 121.4 . .
C54F C53F C52F 123.8 . .
C54F C53F H53F 118.1 . .
C52F C53F H53F 118.1 . .
C53F C54F C55F 118.0 . .
C53F C54F C57F 121.5 . .
C55F C54F C57F 120.4 . .
C56F C55F C54F 119.4 . .
C56F C55F H55F 120.3 . .
C54F C55F H55F 120.3 . .
C51F C56F C55F 120.3 . .
C51F C56F H56F 119.9 . .
C55F C56F H56F 119.9 . .
O59F C57F O58F 124.9 . .
O59F C57F C54F 120.6 . .
O58F C57F C54F 114.4 . .
C57F O58F Cd11 149.06(5) . .
C57F O59F Cd12 121.33(5) . .
C62F C61F C66F 122.5 . .
C62F C61F C15F 122.9 . .
C66F C61F C15F 114.6 . .
C61F C62F C63F 119.0 . .
C61F C62F C71F 123.5 . .
C63F C62F C71F 117.4 . .
C62F C63F C64F 118.5 . .
C62F C63F H63F 120.8 . .
C64F C63F H63F 120.8 . .
C65F C64F C63F 122.4 . .
C65F C64F H64F 118.8 . .
C63F C64F H64F 118.8 . .
C64F C65F C66F 120.9 . .
C64F C65F H65F 119.6 . .
C66F C65F H65F 119.6 . .
C65F C66F C61F 116.3 . .
C65F C66F H66F 121.9 . .
C61F C66F H66F 121.9 . .
C76F C71F C72F 117.7 . .
C76F C71F C62F 122.1 . .
C72F C71F C62F 119.6 . .
C73F C72F C71F 120.0 . .
C73F C72F H72F 120.0 . .
C71F C72F H72F 120.0 . .
C72F C73F C74F 121.5 . .
C72F C73F H73F 119.2 . .
C74F C73F H73F 119.2 . .
C75F C74F C73F 118.1 . .
C75F C74F C77F 120.5 . .
C73F C74F C77F 121.5 . .
C76F C75F C74F 120.4 . .
C76F C75F H75F 119.8 . .
C74F C75F H75F 119.8 . .
C75F C76F C71F 122.1 . .
C75F C76F H76F 119.0 . .
C71F C76F H76F 119.0 . .
O79F C77F O78F 120.2 . .
O79F C77F C74F 121.2 . .
O78F C77F C74F 118.6 . .
C77F O78F Cd11 132.0 . .
C77F O78F Cd18 124.45(6) . .
Cd11 O78F Cd18 100.66(8) . .
C77F O79F Cd10 120.79(6) . .
C12G C11G C12G 119.9(3) 2_665 .
C12G C11G C21G 121.7(3) 2_665 .
C12G C11G C21G 118.3 . .
C11G C12G C11G 120.1(3) 3_565 .
C11G C12G H12G 120.0 3_565 .
C11G C12G H12G 120.0 . .
C22G C21G C26G 119.5 . .
C22G C21G C11G 122.6 . .
C26G C21G C11G 117.8 . .
C21G C22G C23G 120.0 . .
C21G C22G C31G 122.7 . .
C23G C22G C31G 117.2 . .
C22G C23G C24G 121.9 . .
C22G C23G H23G 119.0 . .
C24G C23G H23G 119.0 . .
C23G C24G C25G 118.6 . .
C23G C24G H24G 120.7 . .
C25G C24G H24G 120.7 . .
C26G C25G C24G 118.1 . .
C26G C25G H25G 120.9 . .
C24G C25G H25G 120.9 . .
C25G C26G C21G 121.6 . .
C25G C26G H26G 119.2 . .
C21G C26G H26G 119.2 . .
C36G C31G C32G 117.7 . .
C36G C31G C22G 123.8 . .
C32G C31G C22G 118.3 . .
C31G C32G C33G 122.9 . .
C31G C32G H32G 118.6 . .
C33G C32G H32G 118.6 . .
C34G C33G C32G 118.7 . .
C34G C33G H33G 120.6 . .
C32G C33G H33G 120.6 . .
C33G C34G C35G 120.8 . .
C33G C34G C37G 119.1 . .
C35G C34G C37G 120.0 . .
C34G C35G C36G 118.9 . .
C34G C35G H35G 120.5 . .
C36G C35G H35G 120.5 . .
C31G C36G C35G 120.9 . .
C31G C36G H36G 119.6 . .
C35G C36G H36G 119.6 . .
O39G C37G O38G 125.6 . .
O39G C37G C34G 116.3 . .
O38G C37G C34G 118.0 . .
C37G O38G Cd12 126.44(9) . 3_565
C37G O38G Cd12 123.9 . .
Cd12 O38G Cd12 101.38(9) 3_565 .
C37G O39G Cd13 116.07(7) . 3_565
C12H C11H C12H 121.9(3) . 3_565
C12H C11H C21H 119.4 . .
C12H C11H C21H 118.6(3) 3_565 .
C11H C12H C11H 118.0(3) . 2_665
C11H C12H H12H 121.0 . .
C11H C12H H12H 121.0 2_665 .
C26H C21H C22H 119.2 . .
C26H C21H C11H 120.9 . .
C22H C21H C11H 119.5 . .
C23H C22H C21H 118.1 . .
C23H C22H C31H 119.3 . .
C21H C22H C31H 122.4 . .
C22H C23H C24H 118.3 . .
C22H C23H H23H 120.8 . .
C24H C23H H23H 120.8 . .
C25H C24H C23H 122.4 . .
C25H C24H H24H 118.8 . .
C23H C24H H24H 118.8 . .
C24H C25H C26H 118.5 . .
C24H C25H H25H 120.7 . .
C26H C25H H25H 120.7 . .
C21H C26H C25H 123.0 . .
C21H C26H H26H 118.5 . .
C25H C26H H26H 118.5 . .
C32H C31H C36H 119.6 . .
C32H C31H C22H 117.5 . .
C36H C31H C22H 122.6 . .
C33H C32H C31H 118.6 . .
C33H C32H H32H 120.7 . .
C31H C32H H32H 120.7 . .
C34H C33H C32H 120.4 . .
C34H C33H H33H 119.8 . .
C32H C33H H33H 119.8 . .
C33H C34H C35H 120.6 . .
C33H C34H C37H 118.9 . .
C35H C34H C37H 120.1 . .
C36H C35H C34H 120.3 . .
C36H C35H H35H 119.9 . .
C34H C35H H35H 119.9 . .
C35H C36H C31H 120.5 . .
C35H C36H H36H 119.8 . .
C31H C36H H36H 119.8 . .
O39H C37H O38H 122.0 . .
O39H C37H C34H 118.4 . .
O38H C37H C34H 119.5 . .
C37H O38H Cd22 125.13(7) . .
C37H O38H Cd22 132.99(8) . 2_665
Cd22 O38H Cd22 97.46(9) . 2_665
C37H O39H Cd5 110.33(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O39E 2.224(4) .
Cd1 O79C 2.258(3) .
Cd1 O3W 2.308(10) .
Cd1 O4X 2.319(10) .
Cd1 O4W 2.332(12) .
Cd1 O3X 2.339(9) .
Cd2 O78E 2.196(3) .
Cd2 O23 2.225(9) .
Cd2 O28 2.229(11) .
Cd2 O4W 2.233(11) .
Cd2 O38E 2.345(4) .
Cd2 O58E 2.355(4) .
Cd3 O79E 2.218(4) .
Cd3 O23 2.231(8) .
Cd3 O58B 2.313(11) 2_665
Cd3 O35 2.339(9) 2_665
Cd3 O2W 2.345(9) .
Cd3 O78B 2.405(10) 2_665
Cd4 O24 2.203(10) .
Cd4 O59B 2.225(6) 2_665
Cd4 O26 2.239(9) 2_665
Cd4 O2W 2.304(9) .
Cd4 O1I 2.377(10) .
Cd4 O38C 2.506(7) 2_665
Cd5 O24 2.186(9) .
Cd5 O39H 2.201(2) .
Cd5 O3W 2.211(9) .
Cd5 O25 2.284(10) .
Cd5 O78C 2.430(3) .
Cd5 O1I 2.631(11) .
Cd6 O4X 2.204(10) .
Cd6 O26 2.225(9) .
Cd6 O58C 2.226(3) .
Cd6 O25 2.227(11) .
Cd6 O78C 2.312(4) .
Cd6 O38C 2.334(4) .
Cd7 O26 2.231(9) .
Cd7 O59C 2.240(4) .
Cd7 O38B 2.323(3) .
Cd7 O35 2.335(9) .
Cd7 O2X 2.340(9) .
Cd7 O58B 2.387(3) .
Cd8 O39B 2.186(3) .
Cd8 O27 2.196(9) .
Cd8 O32 2.253(9) .
Cd8 O2X 2.313(8) .
Cd8 O1J 2.411(10) .
Cd8 O78D 2.525(3) .
Cd9 O27 2.211(9) .
Cd9 O59A 2.219(3) .
Cd9 O3X 2.225(8) .
Cd9 O28 2.268(10) .
Cd9 O38E 2.392(3) .
Cd9 O1J 2.612(11) .
Cd10 O79F 2.238(2) .
Cd10 O59D 2.250(4) .
Cd10 O3Y 2.309(10) .
Cd10 O3Z 2.316(9) .
Cd10 O4Z 2.326(10) .
Cd10 O4Y 2.334(12) .
Cd11 O58F 2.1953(19) .
Cd11 O34 2.222(10) .
Cd11 O29 2.230(9) .
Cd11 O4Y 2.255(11) .
Cd11 O78F 2.333(2) .
Cd11 O38F 2.375(2) .
Cd12 O59F 2.207(2) .
Cd12 O29 2.215(9) .
Cd12 O38G 2.319(3) 2_665
Cd12 O36 2.325(6) .
Cd12 O2Y 2.347(9) .
Cd12 O38G 2.419(2) .
Cd13 O30 2.177(9) .
Cd13 O39G 2.199(2) 2_665
Cd13 O29 2.258(9) 2_665
Cd13 O2Y 2.297(10) .
Cd13 O1K 2.424(11) .
Cd13 O38F 2.484(4) 2_665
Cd14 O30 2.194(10) .
Cd14 O79A 2.199(3) .
Cd14 O3Y 2.209(9) .
Cd14 O31 2.279(8) .
Cd14 O58D 2.384(3) .
Cd14 O1K 2.585(10) .
Cd15 O31 2.217(10) .
Cd15 O4Z 2.218(11) .
Cd15 O32 2.232(9) .
Cd15 O38D 2.252(4) .
Cd15 O58D 2.343(4) .
Cd15 O78D 2.349(4) .
Cd16 O32 2.228(9) .
Cd16 O39D 2.240(4) .
Cd16 O35 2.311(9) .
Cd16 O2Z 2.339(8) .
Cd16 O78B 2.344(3) .
Cd16 O38B 2.386(3) .
Cd17 O79B 2.198(3) .
Cd17 O33 2.203(9) .
Cd17 O23 2.239(9) 3_565
Cd17 O2Z 2.309(9) .
Cd17 O1L 2.394(11) .
Cd17 O58E 2.456(14) 3_565
Cd18 O33 2.195(9) .
Cd18 O3Z 2.206(10) .
Cd18 O39A 2.213(7) 3_565
Cd18 O34 2.295(11) .
Cd18 O78F 2.3740(19) .
Cd18 O1L 2.595(12) .
Cd19 O33 2.216(9) 2_665
Cd19 O37 2.223(9) .
Cd19 O59E 2.238(4) .
Cd19 O58A 2.344(3) .
Cd19 O28 2.359(11) .
Cd19 O38A 2.436(3) .
Cd20 O79D 2.238(4) .
Cd20 O27 2.239(8) .
Cd20 O37 2.243(10) .
Cd20 O78A 2.335(3) .
Cd20 O31 2.387(11) .
Cd20 O58A 2.440(3) .
Cd21 O37 2.239(8) .
Cd21 O39F 2.242(2) 2_665
Cd21 O30 2.250(9) .
Cd21 O38A 2.318(3) .
Cd21 O34 2.374(12) 2_665
Cd21 O78A 2.462(3) .
Cd22 O39C 2.233(4) .
Cd22 O24 2.235(9) 3_565
Cd22 O38 2.243(6) .
Cd22 O38H 2.345(2) .
Cd22 O25 2.405(11) .
Cd22 O38H 2.452(3) 3_565
O23 Cd17 2.239(9) 2_665
O24 Cd22 2.235(9) 2_665
O25 H25 1.0000 .
O26 Cd4 2.239(9) 3_565
O28 H28 1.0000 .
O29 Cd13 2.258(9) 3_565
O31 H31 1.0000 .
O33 Cd19 2.216(9) 3_565
O34 Cd21 2.374(12) 3_565
O34 H34 1.0000 .
O35 Cd3 2.339(9) 3_565
O35 H35 1.0000 .
O36 Cd12 2.325(6) 3_565
O36 Cd12 2.325(6) 2_665
O36 H36 1.0000 .
O38 Cd22 2.243(6) 3_565
O38 Cd22 2.243(6) 2_665
N1W O2W 1.267(13) .
N1W O4W 1.268(13) .
N1W O3W 1.279(12) .
N1X O4X 1.263(12) .
N1X O3X 1.273(12) .
N1X O2X 1.278(13) .
N1Y O4Y 1.268(13) .
N1Y O2Y 1.274(13) .
N1Y O3Y 1.285(13) .
N1Z O2Z 1.262(12) .
N1Z O3Z 1.270(12) .
N1Z O4Z 1.288(13) .
O1I C2I 1.244(15) .
C2I N3I 1.307(15) .
C2I H2I 0.9500 .
N3I C5I 1.437(18) .
N3I C4I 1.490(18) .
C4I H4I1 0.9800 .
C4I H4I2 0.9800 .
C4I H4I3 0.9800 .
C5I H5I1 0.9800 .
C5I H5I2 0.9800 .
C5I H5I3 0.9800 .
O1J C2J 1.247(16) .
C2J N3J 1.309(16) .
C2J H2J 0.9500 .
N3J C5J 1.455(19) .
N3J C4J 1.484(19) .
C4J H4J1 0.9800 .
C4J H4J2 0.9800 .
C4J H4J3 0.9800 .
C5J H5J1 0.9800 .
C5J H5J2 0.9800 .
C5J H5J3 0.9800 .
O1K C2K 1.234(15) .
C2K N3K 1.311(16) .
C2K H2K 0.9500 .
N3K C5K 1.438(19) .
N3K C4K 1.467(19) .
C4K H4K1 0.9800 .
C4K H4K2 0.9800 .
C4K H4K3 0.9800 .
C4K H4K4 0.9800 .
C4K H4K5 0.9800 .
C4K H4K6 0.9800 .
C5K H5K1 0.9800 .
C5K H5K2 0.9800 .
C5K H5K3 0.9800 .
C5K H5K4 0.9800 .
C5K H5K5 0.9800 .
C5K H5K6 0.9800 .
O1L C2L 1.230(16) .
C2L N3L 1.301(16) .
C2L H2L 0.9500 .
N3L C5L 1.439(18) .
N3L C4L 1.482(18) .
C4L H4L1 0.9800 .
C4L H4L2 0.9800 .
C4L H4L3 0.9800 .
C5L H5L1 0.9800 .
C5L H5L2 0.9800 .
C5L H5L3 0.9800 .
O1M C2M 1.25(2) .
C2M N3M 1.310(19) .
C2M H2M 0.9500 .
N3M C5M 1.427(19) .
N3M C4M 1.48(2) .
C4M H4M1 0.9800 .
C4M H4M2 0.9800 .
C4M H4M3 0.9800 .
C5M H5M1 0.9800 .
C5M H5M2 0.9800 .
C5M H5M3 0.9800 .
O1P C2P 1.23(2) .
C2P N3P 1.312(19) .
C2P H2P 0.9500 .
N3P C5P 1.42(2) .
N3P C4P 1.47(2) .
C4P H4P1 0.9800 .
C4P H4P2 0.9800 .
C4P H4P3 0.9800 .
C5P H5P1 0.9800 .
C5P H5P2 0.9800 .
C5P H5P3 0.9800 .
C11A C12A 1.3900 .
C11A C16A 1.3900 .
C11A C21A 1.4764 .
C12A C13A 1.3900 .
C12A H12A 0.9500 .
C13A C14A 1.3900 .
C13A C41A 1.4721 .
C14A C15A 1.3900 .
C14A H14A 0.9500 .
C15A C16A 1.3900 .
C15A C61A 1.4938 .
C16A H16A 0.9500 .
C21A C22A 1.3977 .
C21A C26A 1.4221 .
C22A C23A 1.4330 .
C22A C31A 1.4957 .
C23A C24A 1.3988 .
C23A H23A 0.9500 .
C24A C25A 1.4265 .
C24A H24A 0.9500 .
C25A C26A 1.3869 .
C25A H25A 0.9500 .
C26A H26A 0.9500 .
C31A C36A 1.3792 .
C31A C32A 1.3946 .
C32A C33A 1.3815 .
C32A H32A 0.9500 .
C33A C34A 1.4142 .
C33A H33A 0.9500 .
C34A C35A 1.3992 .
C34A C37A 1.4606 .
C35A C36A 1.3995 .
C35A H35A 0.9500 .
C36A H36A 0.9500 .
C37A O39A 1.2053 .
C37A O38A 1.3303 .
O39A Cd18 2.213(3) 2_665
C41A C46A 1.3858 .
C41A C42A 1.4207 .
C42A C43A 1.3868 .
C42A C51A 1.4470 .
C43A C44A 1.4326 .
C43A H43A 0.9500 .
C44A C45A 1.3768 .
C44A H44A 0.9500 .
C45A C46A 1.4498 .
C45A H45A 0.9500 .
C46A H46A 0.9500 .
C51A C52A 1.3575 .
C51A C56A 1.3992 .
C52A C53A 1.3999 .
C52A H52A 0.9500 .
C53A C54A 1.3278 .
C53A H53A 0.9500 .
C54A C55A 1.3995 .
C54A C57A 1.4639 .
C55A C56A 1.3966 .
C55A H55A 0.9500 .
C56A H56A 0.9500 .
C57A O59A 1.2358 .
C57A O58A 1.2776 .
C61A C62A 1.3585 .
C61A C66A 1.3735 .
C62A C63A 1.3782 .
C62A C71A 1.5526 .
C63A C64A 1.4060 .
C63A H63A 0.9500 .
C64A C65A 1.4015 .
C64A H64A 0.9500 .
C65A C66A 1.3989 .
C65A H65A 0.9500 .
C66A H66A 0.9500 .
C71A C76A 1.3611 .
C71A C72A 1.3921 .
C72A C73A 1.4245 .
C72A H72A 0.9500 .
C73A C74A 1.3987 .
C73A H73A 0.9500 .
C74A C75A 1.3941 .
C74A C77A 1.4723 .
C75A C76A 1.4354 .
C75A H75A 0.9500 .
C76A H76A 0.9500 .
C77A O79A 1.2459 .
C77A O78A 1.3118 .
C11B C12B 1.3900 .
C11B C16B 1.3900 .
C11B C21B 1.5187 .
C12B C13B 1.3900 .
C12B H12B 0.9500 .
C13B C14B 1.3900 .
C13B C41B 1.5024 .
C14B C15B 1.3900 .
C14B H14B 0.9500 .
C15B C16B 1.3900 .
C15B C61B 1.4564 .
C16B H16B 0.9500 .
C21B C22B 1.4132 .
C21B C26B 1.4160 .
C22B C23B 1.3875 .
C22B C31B 1.4551 .
C23B C24B 1.4072 .
C23B H23B 0.9500 .
C24B C25B 1.3786 .
C24B H24B 0.9500 .
C25B C26B 1.4165 .
C25B H25B 0.9500 .
C26B H26B 0.9500 .
C31B C32B 1.3923 .
C31B C36B 1.4198 .
C32B C33B 1.3957 .
C32B H32B 0.9500 .
C33B C34B 1.4065 .
C33B H33B 0.9500 .
C34B C35B 1.4350 .
C34B C37B 1.4991 .
C35B C36B 1.4109 .
C35B H35B 0.9500 .
C36B H36B 0.9500 .
C37B O39B 1.2453 .
C37B O38B 1.2684 .
C41B C42B 1.3909 .
C41B C46B 1.4225 .
C42B C43B 1.4158 .
C42B C51B 1.4836 .
C43B C44B 1.3924 .
C43B H43B 0.9500 .
C44B C45B 1.3731 .
C44B H44B 0.9500 .
C45B C46B 1.4206 .
C45B H45B 0.9500 .
C46B H46B 0.9500 .
C51B C56B 1.4066 .
C51B C52B 1.4140 .
C52B C53B 1.3448 .
C52B H52B 0.9500 .
C53B C54B 1.3472 .
C53B H53B 0.9500 .
C54B C55B 1.4207 .
C54B C57B 1.5065 .
C55B C56B 1.4009 .
C55B H55B 0.9500 .
C56B H56B 0.9500 .
C57B O59B 1.2446 .
C57B O58B 1.2830 .
O58B Cd3 2.313(3) 3_565
O59B Cd4 2.225(3) 3_565
C61B C66B 1.4236 .
C61B C62B 1.4411 .
C62B C63B 1.4059 .
C62B C71B 1.4571 .
C63B C64B 1.4642 .
C63B H63B 0.9500 .
C64B C65B 1.3805 .
C64B H64B 0.9500 .
C65B C66B 1.4367 .
C65B H65B 0.9500 .
C66B H66B 0.9500 .
C71B C72B 1.4028 .
C71B C76B 1.4718 .
C72B C73B 1.4003 .
C72B H72B 0.9500 .
C73B C74B 1.4035 .
C73B H73B 0.9500 .
C74B C75B 1.3954 .
C74B C77B 1.5149 .
C75B C76B 1.3802 .
C75B H75B 0.9500 .
C76B H76B 0.9500 .
C77B O79B 1.2315 .
C77B O78B 1.2801 .
O78B Cd3 2.405(3) 3_565
C11C C12C 1.3900 .
C11C C16C 1.3900 .
C11C C21C 1.5031 .
C12C C13C 1.3900 .
C12C H12C 0.9500 .
C13C C14C 1.3900 .
C13C C41C 1.4612 .
C14C C15C 1.3900 .
C14C H14C 0.9500 .
C15C C16C 1.3900 .
C15C C61C 1.5086 .
C16C H16C 0.9500 .
C21C C22C 1.3776 .
C21C C26C 1.3990 .
C22C C23C 1.4710 .
C22C C31C 1.5686 .
C23C C24C 1.4633 .
C23C H23C 0.9500 .
C24C C25C 1.4385 .
C24C H24C 0.9500 .
C25C C26C 1.3703 .
C25C H25C 0.9500 .
C26C H26C 0.9500 .
C31C C32C 1.4039 .
C31C C36C 1.4345 .
C32C C33C 1.4037 .
C32C H32C 0.9500 .
C33C C34C 1.3771 .
C33C H33C 0.9500 .
C34C C35C 1.4150 .
C34C C37C 1.5021 .
C35C C36C 1.3668 .
C35C H35C 0.9500 .
C36C H36C 0.9500 .
C37C O39C 1.2278 .
C37C O38C 1.2566 .
O38C Cd4 2.506(3) 3_565
C41C C46C 1.3649 .
C41C C42C 1.4068 .
C42C C43C 1.3759 .
C42C C51C 1.5073 .
C43C C44C 1.3155 .
C43C H43C 0.9500 .
C44C C45C 1.3795 .
C44C H44C 0.9500 .
C45C C46C 1.3685 .
C45C H45C 0.9500 .
C46C H46C 0.9500 .
C51C C52C 1.3679 .
C51C C56C 1.4260 .
C52C C53C 1.4481 .
C52C H52C 0.9500 .
C53C C54C 1.3921 .
C53C H53C 0.9500 .
C54C C55C 1.3918 .
C54C C57C 1.4920 .
C55C C56C 1.3901 .
C55C H55C 0.9500 .
C56C H56C 0.9500 .
C57C O58C 1.2086 .
C57C O59C 1.2364 .
C61C C66C 1.3997 .
C61C C62C 1.4042 .
C62C C71C 1.4461 .
C62C C63C 1.4502 .
C63C C64C 1.4181 .
C63C H63C 0.9500 .
C64C C65C 1.3507 .
C64C H64C 0.9500 .
C65C C66C 1.4155 .
C65C H65C 0.9500 .
C66C H66C 0.9500 .
C71C C72C 1.4020 .
C71C C76C 1.4143 .
C72C C73C 1.4037 .
C72C H72C 0.9500 .
C73C C74C 1.4043 .
C73C H73C 0.9500 .
C74C C75C 1.4592 .
C74C C77C 1.4722 .
C75C C76C 1.3899 .
C75C H75C 0.9500 .
C76C H76C 0.9500 .
C77C O78C 1.2431 .
C77C O79C 1.2626 .
C11D C12D 1.3900 .
C11D C16D 1.3900 .
C11D C21D 1.4209 .
C12D C13D 1.3900 .
C12D H12D 0.9500 .
C13D C14D 1.3900 .
C13D C41D 1.4859 .
C14D C15D 1.3900 .
C14D H14D 0.9500 .
C15D C16D 1.3900 .
C15D C61D 1.5175 .
C16D H16D 0.9500 .
C21D C22D 1.4154 .
C21D C26D 1.4452 .
C22D C31D 1.4850 .
C22D C23D 1.5629 .
C23D C24D 1.4379 .
C23D H23D 0.9500 .
C24D C25D 1.5133 .
C24D H24D 0.9500 .
C25D C26D 1.4603 .
C25D H25D 0.9500 .
C26D H26D 0.9500 .
C31D C32D 1.3948 .
C31D C36D 1.4004 .
C32D C33D 1.4262 .
C32D H32D 0.9500 .
C33D C34D 1.4038 .
C33D H33D 0.9500 .
C34D C35D 1.3891 .
C34D C37D 1.4989 .
C35D C36D 1.3535 .
C35D H35D 0.9500 .
C36D H36D 0.9500 .
C37D O38D 1.2149 .
C37D O39D 1.2539 .
C41D C42D 1.4256 .
C41D C46D 1.4397 .
C42D C43D 1.3675 .
C42D C51D 1.4272 .
C43D C44D 1.4957 .
C43D H43D 0.9500 .
C44D C45D 1.2643 .
C44D H44D 0.9500 .
C45D C46D 1.4351 .
C45D H45D 0.9500 .
C46D H46D 0.9500 .
C51D C52D 1.3671 .
C51D C56D 1.3918 .
C52D C53D 1.4533 .
C52D H52D 0.9500 .
C53D C54D 1.3541 .
C53D H53D 0.9500 .
C54D C55D 1.4465 .
C54D C57D 1.4751 .
C55D C56D 1.4022 .
C55D H55D 0.9500 .
C56D H56D 0.9500 .
C57D O59D 1.2659 .
C57D O58D 1.2749 .
C61D C62D 1.3430 .
C61D C66D 1.4388 .
C62D C63D 1.3606 .
C62D C71D 1.5818 .
C63D C64D 1.4877 .
C63D H63D 0.9500 .
C64D C65D 1.2979 .
C64D H64D 0.9500 .
C65D C66D 1.3406 .
C65D H65D 0.9500 .
C66D H66D 0.9500 .
C71D C72D 1.3479 .
C71D C76D 1.3722 .
C72D C73D 1.4314 .
C72D H72D 0.9500 .
C73D C74D 1.3872 .
C73D H73D 0.9500 .
C74D C75D 1.4205 .
C74D C77D 1.4631 .
C75D C76D 1.4367 .
C75D H75D 0.9500 .
C76D H76D 0.9500 .
C77D O79D 1.2255 .
C77D O78D 1.3254 .
C11E C12E 1.3900 .
C11E C16E 1.3900 .
C11E C21E 1.4800 .
C12E C13E 1.3900 .
C12E H12E 0.9500 .
C13E C14E 1.3900 .
C13E C41E 1.5045 .
C14E C15E 1.3900 .
C14E H14E 0.9500 .
C15E C16E 1.3900 .
C15E C61E 1.4848 .
C16E H16E 0.9500 .
C21E C26E 1.3522 .
C21E C22E 1.4390 .
C22E C23E 1.3536 .
C22E C31E 1.4628 .
C23E C24E 1.4095 .
C23E H23E 0.9500 .
C24E C25E 1.4492 .
C24E H24E 0.9500 .
C25E C26E 1.2866 .
C25E H25E 0.9500 .
C26E H26E 0.9500 .
C31E C36E 1.4397 .
C31E C32E 1.4628 .
C32E C33E 1.4229 .
C32E H32E 0.9500 .
C33E C34E 1.3312 .
C33E H33E 0.9500 .
C34E C35E 1.4720 .
C34E C37E 1.4910 .
C35E C36E 1.4065 .
C35E H35E 0.9500 .
C36E H36E 0.9500 .
C37E O38E 1.2410 .
C37E O39E 1.2748 .
C41E C42E 1.4098 .
C41E C46E 1.4271 .
C42E C43E 1.4714 .
C42E C51E 1.5190 .
C43E C44E 1.3659 .
C43E H43E 0.9500 .
C44E C45E 1.3976 .
C44E H44E 0.9500 .
C45E C46E 1.3305 .
C45E H45E 0.9500 .
C46E H46E 0.9500 .
C51E C52E 1.3877 .
C51E C56E 1.4054 .
C52E C53E 1.3864 .
C52E H52E 0.9500 .
C53E C54E 1.4058 .
C53E H53E 0.9500 .
C54E C55E 1.3771 .
C54E C57E 1.5134 .
C55E C56E 1.3772 .
C55E H55E 0.9500 .
C56E H56E 0.9500 .
C57E O58E 1.2253 .
C57E O59E 1.2601 .
O58E Cd17 2.456(3) 2_665
C61E C66E 1.3806 .
C61E C62E 1.4947 .
C62E C71E 1.4315 .
C62E C63E 1.4708 .
C63E C64E 1.4086 .
C63E H63E 0.9500 .
C64E C65E 1.4092 .
C64E H64E 0.9500 .
C65E C66E 1.4320 .
C65E H65E 0.9500 .
C66E H66E 0.9500 .
C71E C72E 1.4133 .
C71E C76E 1.4328 .
C72E C73E 1.4328 .
C72E H72E 0.9500 .
C73E C74E 1.4386 .
C73E H73E 0.9500 .
C74E C75E 1.3529 .
C74E C77E 1.4288 .
C75E C76E 1.3707 .
C75E H75E 0.9500 .
C76E H76E 0.9500 .
C77E O79E 1.2211 .
C77E O78E 1.2715 .
C11F C12F 1.3900 .
C11F C16F 1.3900 .
C11F C21F 1.4791 .
C12F C13F 1.3900 .
C12F H12F 0.9500 .
C13F C14F 1.3900 .
C13F C41F 1.5250 .
C14F C15F 1.3900 .
C14F H14F 0.9500 .
C15F C16F 1.3900 .
C15F C61F 1.5603 .
C16F H16F 0.9500 .
C21F C26F 1.3717 .
C21F C22F 1.4238 .
C22F C23F 1.3005 .
C22F C31F 1.5619 .
C23F C24F 1.4275 .
C23F H23F 0.9500 .
C24F C25F 1.3230 .
C24F H24F 0.9500 .
C25F C26F 1.2937 .
C25F H25F 0.9500 .
C26F H26F 0.9500 .
C31F C36F 1.3702 .
C31F C32F 1.4024 .
C32F C33F 1.3933 .
C32F H32F 0.9500 .
C33F C34F 1.4142 .
C33F H33F 0.9500 .
C34F C35F 1.3908 .
C34F C37F 1.4739 .
C35F C36F 1.4083 .
C35F H35F 0.9500 .
C36F H36F 0.9500 .
C37F O39F 1.2087 .
C37F O38F 1.2975 .
O38F Cd13 2.484(2) 3_565
O39F Cd21 2.242(2) 3_565
C41F C42F 1.3212 .
C41F C46F 1.4014 .
C42F C43F 1.4799 .
C42F C51F 1.5394 .
C43F C44F 1.3993 .
C43F H43F 0.9500 .
C44F C45F 1.3521 .
C44F H44F 0.9500 .
C45F C46F 1.4121 .
C45F H45F 0.9500 .
C46F H46F 0.9500 .
C51F C56F 1.3750 .
C51F C52F 1.3865 .
C52F C53F 1.4009 .
C52F H52F 0.9500 .
C53F C54F 1.3483 .
C53F H53F 0.9500 .
C54F C55F 1.4174 .
C54F C57F 1.4884 .
C55F C56F 1.3964 .
C55F H55F 0.9500 .
C56F H56F 0.9500 .
C57F O59F 1.2228 .
C57F O58F 1.2373 .
C61F C62F 1.3611 .
C61F C66F 1.4616 .
C62F C63F 1.4009 .
C62F C71F 1.4825 .
C63F C64F 1.4094 .
C63F H63F 0.9500 .
C64F C65F 1.3650 .
C64F H64F 0.9500 .
C65F C66F 1.3836 .
C65F H65F 0.9500 .
C66F H66F 0.9500 .
C71F C76F 1.3835 .
C71F C72F 1.4095 .
C72F C73F 1.3629 .
C72F H72F 0.9500 .
C73F C74F 1.4086 .
C73F H73F 0.9500 .
C74F C75F 1.3776 .
C74F C77F 1.4488 .
C75F C76F 1.3760 .
C75F H75F 0.9500 .
C76F H76F 0.9500 .
C77F O79F 1.2452 .
C77F O78F 1.2983 .
C11G C12G 1.372(4) 2_665
C11G C12G 1.4092 .
C11G C21G 1.4959 .
C12G C11G 1.372(5) 3_565
C12G H12G 0.9500 .
C21G C22G 1.3756 .
C21G C26G 1.4113 .
C22G C23G 1.3899 .
C22G C31G 1.4475 .
C23G C24G 1.4078 .
C23G H23G 0.9500 .
C24G C25G 1.4268 .
C24G H24G 0.9500 .
C25G C26G 1.4102 .
C25G H25G 0.9500 .
C26G H26G 0.9500 .
C31G C36G 1.3608 .
C31G C32G 1.3992 .
C32G C33G 1.3997 .
C32G H32G 0.9500 .
C33G C34G 1.3733 .
C33G H33G 0.9500 .
C34G C35G 1.3874 .
C34G C37G 1.5166 .
C35G C36G 1.4502 .
C35G H35G 0.9500 .
C36G H36G 0.9500 .
C37G O39G 1.2416 .
C37G O38G 1.2586 .
O38G Cd12 2.319(2) 3_565
O39G Cd13 2.199(2) 3_565
C11H C12H 1.3809 .
C11H C12H 1.381(7) 3_565
C11H C21H 1.5166 .
C12H C11H 1.381(7) 2_665
C12H H12H 0.9500 .
C21H C26H 1.3519 .
C21H C22H 1.4267 .
C22H C23H 1.4128 .
C22H C31H 1.4638 .
C23H C24H 1.4449 .
C23H H23H 0.9500 .
C24H C25H 1.3032 .
C24H H24H 0.9500 .
C25H C26H 1.4160 .
C25H H25H 0.9500 .
C26H H26H 0.9500 .
C31H C32H 1.4164 .
C31H C36H 1.4312 .
C32H C33H 1.4045 .
C32H H32H 0.9500 .
C33H C34H 1.3969 .
C33H H33H 0.9500 .
C34H C35H 1.4030 .
C34H C37H 1.4888 .
C35H C36H 1.3562 .
C35H H35H 0.9500 .
C36H H36H 0.9500 .
C37H O39H 1.2495 .
C37H O38H 1.2722 .
O38H Cd22 2.452(3) 2_665
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 0.000 0.000 0.248 853 382 '9(C3 H7 N O)'
2 0.000 0.000 0.752 853 382 '9(C3 H7 N O)'
3 0.041 0.187 0.520 86720 22977 '570(C3 H7 N O)'
4 0.333 0.667 0.914 857 383 '9(C3 H7 N O)'
5 0.333 0.667 0.419 857 383 '9(C3 H7 N O)'
6 0.667 0.333 0.581 857 383 '9(C3 H7 N O)'
7 0.667 0.333 0.086 858 384 '9(C3 H7 N O)'
