#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:08:03 +0100 (Sat 04 de Feb de 2017) $
#$Revision: 191694 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/47/1544746.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_1544746
loop_
_publ_author_name
'Yang, Xiaoping'
'Wang, Shiqing'
'Zhang, Lijie'
'Wang, Chenri'
'Zhu, Ting'
'Bo, Le'
'Huang, Shaoming'
_publ_section_title
;
 Enhancement of the luminescence properties of high-nuclearity Cd-Ln (Ln =
 Eu and Nd) nanoclusters by the introduction of more energy transfer
 donors.
;
_journal_issue                   2
_journal_name_full               Nanoscale
_journal_page_first              517
_journal_page_last               521
_journal_paper_doi               10.1039/c6nr07906g
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C389 H512 Cd24 N24 Nd8 O173.5'
_chemical_formula_weight         12151.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           118
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_space_group_name_H-M   'P -4 n 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   42.795(6)
_cell_length_b                   42.795(6)
_cell_length_c                   37.864(8)
_cell_measurement_reflns_used    16320
_cell_measurement_temperature    190(1)
_cell_measurement_theta_max      27.1865
_cell_measurement_theta_min      1.8390
_cell_volume                     69345(2)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      190(1)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_av_sigmaI/netI    0.1092
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            337714
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             24136
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.995
_refine_diff_density_min         -1.715
_refine_diff_density_rms         0.245
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2899
_refine_ls_number_reflns         56490
_refine_ls_number_restraints     1971
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.2006
_refine_ls_R_factor_gt           0.1094
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1918P)²+471.9977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2595
_refine_ls_wR_factor_ref         0.3325
_reflns_number_gt                29551
_reflns_number_total             56490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nr07906g3.cif
_cod_data_source_block           Cluster-5
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1544745--1544746.cif.
;
_cod_original_cell_volume        69344(20)
_cod_original_sg_symbol_Hall     P-4-2n
_cod_original_sg_symbol_H-M      P-4n2
_cod_original_formula_sum        'C389 H512 Cd24 N24 Nd8 O173.50'
_cod_database_code               1544746
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Nd1 Nd 0.80328(3) 0.11101(3) 0.60687(3) 0.0482(3) Uani 1 1 d U
Nd2 Nd 0.61150(3) 0.24839(3) 0.60381(3) 0.0494(3) Uani 1 1 d U
Nd3 Nd 0.74935(3) 0.43672(3) 0.60260(3) 0.0535(3) Uani 1 1 d U
Nd4 Nd 0.94103(3) 0.30053(3) 0.60741(3) 0.0513(3) Uani 1 1 d U
Cd1 Cd 0.71749(4) 0.13782(4) 0.60976(4) 0.0550(4) Uani 1 1 d U
Cd2 Cd 0.64696(5) 0.12486(5) 0.52810(5) 0.0768(6) Uani 1 1 d U
Cd3 Cd 0.61141(4) 0.16273(4) 0.60064(5) 0.0631(5) Uani 1 1 d U
Cd4 Cd 0.63922(4) 0.33399(4) 0.60819(4) 0.0552(4) Uani 1 1 d U
Cd5 Cd 0.62436(6) 0.40395(5) 0.52592(5) 0.0876(7) Uani 1 1 d U
Cd6 Cd 0.66409(4) 0.43764(4) 0.59870(5) 0.0641(5) Uani 1 1 d U
Cd7 Cd 0.83527(4) 0.40968(4) 0.60922(4) 0.0582(4) Uani 1 1 d U
Cd8 Cd 0.90882(4) 0.42302(5) 0.52754(5) 0.0730(6) Uani 1 1 d U
Cd9 Cd 0.93978(4) 0.38601(4) 0.60403(5) 0.0585(4) Uani 1 1 d U
Cd10 Cd 0.91432(4) 0.21488(4) 0.61130(4) 0.0550(4) Uani 1 1 d U
Cd11 Cd 0.92820(4) 0.14270(4) 0.53139(4) 0.0598(5) Uani 1 1 d U
Cd12 Cd 0.88887(4) 0.11090(4) 0.60557(4) 0.0552(4) Uani 1 1 d U
N1 N 0.6927(4) 0.0955(4) 0.6337(5) 0.058(5) Uani 1 1 d U
N2 N 0.5885(5) 0.1359(5) 0.6440(5) 0.070(5) Uani 1 1 d U
N3 N 0.7927(4) 0.0595(4) 0.6409(5) 0.059(5) Uani 1 1 d U
N4 N 0.5599(4) 0.2589(4) 0.6355(5) 0.057(5) Uani 1 1 d U
N5 N 0.5957(5) 0.3607(4) 0.6322(5) 0.061(5) Uani 1 1 d U
N6 N 0.9157(4) 0.0882(4) 0.6504(5) 0.058(5) Uani 1 1 d U
N7 N 0.6387(4) 0.4616(4) 0.6406(5) 0.053(4) Uani 1 1 d U
N8 N 0.9570(4) 0.1896(4) 0.6369(4) 0.051(4) Uani 1 1 d U
N9 N 0.7590(5) 0.4887(4) 0.6336(5) 0.063(5) Uani 1 1 d U
N10 N 0.9919(5) 0.2898(5) 0.6421(5) 0.066(5) Uani 1 1 d U
N11 N 0.9631(4) 0.4144(5) 0.6466(5) 0.064(5) Uani 1 1 d U
N12 N 0.8603(4) 0.4523(4) 0.6336(5) 0.058(5) Uani 1 1 d U
O1 O 0.7899(4) 0.0720(4) 0.5568(4) 0.064(4) Uani 1 1 d U
O2 O 0.7513(3) 0.0982(3) 0.5981(4) 0.055(4) Uani 1 1 d U
O3 O 0.6230(4) 0.1170(4) 0.5788(5) 0.081(5) Uani 1 1 d U
O4 O 0.6455(5) 0.0693(5) 0.5439(6) 0.095(6) Uani 1 1 d U
O5 O 0.8963(4) 0.0611(4) 0.5718(4) 0.067(4) Uani 1 1 d U
O6 O 0.8467(3) 0.0773(4) 0.6081(4) 0.066(4) Uani 1 1 d U
O7 O 0.5784(3) 0.2045(3) 0.6022(4) 0.063(4) Uani 1 1 d U
O8 O 0.5628(3) 0.1561(3) 0.5627(4) 0.057(4) Uani 1 1 d U
O9 O 0.5731(4) 0.2620(4) 0.5536(4) 0.064(4) Uani 1 1 d U
O10 O 0.5996(3) 0.3010(3) 0.5956(4) 0.056(4) Uani 1 1 d U
O11 O 0.9365(3) 0.1216(3) 0.5835(4) 0.057(4) Uani 1 1 d U
O12 O 0.9839(4) 0.1449(4) 0.5501(5) 0.069(5) Uani 1 1 d U
O13 O 0.5697(4) 0.4084(5) 0.5428(5) 0.093(6) Uani 1 1 d U
O14 O 0.6168(4) 0.4280(4) 0.5771(4) 0.071(5) Uani 1 1 d U
O15 O 0.9534(3) 0.2485(3) 0.5998(4) 0.054(4) Uani 1 1 d U
O16 O 0.9811(4) 0.2881(4) 0.5584(4) 0.065(4) Uani 1 1 d U
O17 O 0.6586(4) 0.4852(4) 0.5586(5) 0.084(5) Uani 1 1 d U
O18 O 0.7066(4) 0.4693(4) 0.5972(4) 0.071(4) Uani 1 1 d U
O19 O 0.9733(3) 0.3449(3) 0.6078(4) 0.057(4) Uani 1 1 d U
O20 O 0.9900(4) 0.3931(4) 0.5697(4) 0.071(4) Uani 1 1 d U
O21 O 0.9075(4) 0.4782(4) 0.5431(5) 0.070(4) Uani 1 1 d U
O22 O 0.9296(4) 0.4323(4) 0.5823(4) 0.077(5) Uani 1 1 d U
O23 O 0.8009(4) 0.4482(4) 0.5957(4) 0.070(4) Uani 1 1 d U
O24 O 0.7644(4) 0.4738(4) 0.5520(4) 0.066(4) Uani 1 1 d U
O25 O 0.7666(3) 0.4206(4) 0.6567(4) 0.060(4) Uani 1 1 d U
O26 O 0.8140(4) 0.3987(3) 0.6630(4) 0.063(4) Uani 1 1 d U
O27 O 0.7375(3) 0.1504(3) 0.6656(4) 0.054(4) Uani 1 1 d U
O28 O 0.7850(3) 0.1288(3) 0.6607(4) 0.058(4) Uani 1 1 d U
O29 O 0.7363(4) 0.1817(4) 0.5851(4) 0.068(4) Uani 1 1 d U
O30 O 0.7814(4) 0.1594(4) 0.5928(4) 0.066(4) Uani 1 1 d U
O31 O 0.6977(4) 0.1272(4) 0.5528(4) 0.063(4) Uani 1 1 d U
O32 O 0.6920(4) 0.1181(4) 0.4961(5) 0.083(5) Uani 1 1 d U
O33 O 0.6696(3) 0.1656(3) 0.6201(4) 0.056(4) Uani 1 1 d U
O34 O 0.6386(3) 0.2032(3) 0.6254(4) 0.052(4) Uani 1 1 d U
O35 O 0.6133(5) 0.1079(5) 0.4874(6) 0.105(6) Uani 1 1 d U
O36 O 0.6294(6) 0.1532(6) 0.4692(7) 0.135(8) Uani 1 1 d U
O37 O 0.6356(4) 0.1728(4) 0.5484(4) 0.070(4) Uani 1 1 d U
O38 O 0.6302(4) 0.2244(4) 0.5497(4) 0.064(4) Uani 1 1 d U
O39 O 0.6605(4) 0.2696(4) 0.5924(5) 0.074(5) Uani 1 1 d U
O40 O 0.6830(4) 0.3151(4) 0.5847(4) 0.069(4) Uani 1 1 d U
O41 O 0.6302(4) 0.3525(3) 0.5512(4) 0.062(4) Uani 1 1 d U
O42 O 0.6167(6) 0.3598(5) 0.4950(6) 0.116(7) Uani 1 1 d U
O43 O 0.6652(3) 0.3796(3) 0.6209(3) 0.052(4) Uani 1 1 d U
O44 O 0.7044(3) 0.4108(4) 0.6267(4) 0.059(4) Uani 1 1 d U
O45 O 0.6734(4) 0.4127(4) 0.5486(4) 0.075(5) Uani 1 1 d U
O46 O 0.7244(5) 0.4157(4) 0.5516(5) 0.085(5) Uani 1 1 d U
O47 O 0.7709(4) 0.3890(4) 0.5916(5) 0.075(5) Uani 1 1 d U
O48 O 0.8159(4) 0.3659(4) 0.5846(4) 0.062(4) Uani 1 1 d U
O49 O 0.8583(4) 0.4199(4) 0.5528(4) 0.068(4) Uani 1 1 d U
O50 O 0.8638(5) 0.4252(5) 0.4965(5) 0.097(6) Uani 1 1 d U
O51 O 0.9363(5) 0.3989(5) 0.4782(6) 0.112(7) Uani 1 1 d U
O52 O 0.9394(6) 0.4482(6) 0.4855(7) 0.131(8) Uani 1 1 d U
O53 O 0.8811(3) 0.3844(4) 0.6226(4) 0.062(4) Uani 1 1 d U
O54 O 0.9128(4) 0.3444(3) 0.6290(4) 0.062(4) Uani 1 1 d U
O55 O 0.9244(4) 0.3236(4) 0.5531(4) 0.080(5) Uani 1 1 d U
O56 O 0.9175(4) 0.3754(4) 0.5507(4) 0.072(5) Uani 1 1 d U
O57 O 0.8925(4) 0.2785(4) 0.5941(4) 0.068(4) Uani 1 1 d U
O58 O 0.8712(4) 0.2324(4) 0.5854(5) 0.078(5) Uani 1 1 d U
O59 O 0.8870(3) 0.1703(3) 0.6258(4) 0.053(4) Uani 1 1 d U
O60 O 0.8470(4) 0.1385(4) 0.6304(4) 0.064(4) Uani 1 1 d U
O61 O 0.8289(4) 0.1287(4) 0.5554(4) 0.066(4) Uani 1 1 d U
O62 O 0.8794(4) 0.1345(4) 0.5540(4) 0.064(4) Uani 1 1 d U
O63 O 0.9339(4) 0.1865(4) 0.4977(4) 0.068(4) Uani 1 1 d U
O64 O 0.9246(4) 0.1944(3) 0.5546(4) 0.059(4) Uani 1 1 d U
O65 O 0.9512(4) 0.1053(4) 0.4976(5) 0.078(5) Uani 1 1 d U
O66 O 0.9037(4) 0.1171(4) 0.4799(5) 0.077(5) Uani 1 1 d U
O67 O 0.6485(3) 0.3136(3) 0.6627(4) 0.053(4) Uani 1 1 d U
O68 O 0.6279(4) 0.2662(4) 0.6577(4) 0.063(4) Uani 1 1 d U
O69 O 0.9223(4) 0.2832(4) 0.6605(4) 0.067(4) Uani 1 1 d U
O70 O 0.9036(4) 0.2351(4) 0.6659(4) 0.059(4) Uani 1 1 d U
O71 O 0.6461(7) 0.4232(6) 0.4700(7) 0.148(9) Uani 1 1 d U
H71A H 0.6311 0.4319 0.4591 0.222 Uiso 1 1 d R
C1 C 0.8118(5) 0.0595(6) 0.5296(6) 0.064(6) Uani 1 1 d U
H1A H 0.8009 0.0451 0.5146 0.096 Uiso 1 1 calc R
H1B H 0.8288 0.0489 0.5410 0.096 Uiso 1 1 calc R
H1C H 0.8198 0.0765 0.5157 0.096 Uiso 1 1 calc R
C2 C 0.7636(6) 0.0550(6) 0.5636(6) 0.059(6) Uani 1 1 d U
C3 C 0.7576(6) 0.0245(6) 0.5520(6) 0.069(7) Uani 1 1 d U
H3A H 0.7719 0.0144 0.5374 0.083 Uiso 1 1 calc R
C4 C 0.7310(7) 0.0097(7) 0.5619(8) 0.082(8) Uani 1 1 d U
H4A H 0.7270 -0.0103 0.5533 0.098 Uiso 1 1 calc R
C5 C 0.7092(6) 0.0236(6) 0.5849(6) 0.071(7) Uani 1 1 d U
H5A H 0.6904 0.0137 0.5903 0.085 Uiso 1 1 calc R
C6 C 0.7165(4) 0.0523(5) 0.5990(6) 0.070(6) Uani 1 1 d DU
C7 C 0.7422(5) 0.0720(5) 0.5866(6) 0.057(6) Uani 1 1 d DU
C8 C 0.6947(5) 0.0679(6) 0.6230(6) 0.065(7) Uani 1 1 d DU
H8A H 0.6794 0.0548 0.6320 0.078 Uiso 1 1 calc R
C9 C 0.6695(5) 0.1013(6) 0.6652(5) 0.067(7) Uani 1 1 d DU
H9A H 0.6636 0.1232 0.6663 0.081 Uiso 1 1 calc R
H9B H 0.6508 0.0888 0.6623 0.081 Uiso 1 1 calc R
C10 C 0.6872(5) 0.0916(5) 0.6992(4) 0.062(6) Uani 1 1 d DU
H10A H 0.6923 0.0695 0.6986 0.074 Uiso 1 1 calc R
H10B H 0.7064 0.1034 0.7016 0.074 Uiso 1 1 calc R
C11 C 0.6648(5) 0.0987(5) 0.7304(4) 0.062(6) Uani 1 1 d DU
H11A H 0.6443 0.0903 0.7253 0.074 Uiso 1 1 calc R
H11B H 0.6629 0.1211 0.7335 0.074 Uiso 1 1 calc R
C12 C 0.6779(6) 0.0837(6) 0.7647(5) 0.078(7) Uani 1 1 d DU
H12A H 0.6994 0.0898 0.7683 0.117 Uiso 1 1 calc R
H12B H 0.6768 0.0611 0.7632 0.117 Uiso 1 1 calc R
C13 C 0.5968(6) 0.1553(6) 0.7025(6) 0.073(7) Uani 1 1 d U
H13B H 0.6166 0.1635 0.6940 0.109 Uiso 1 1 calc R
H13C H 0.6003 0.1343 0.7112 0.109 Uiso 1 1 calc R
C14 C 0.5745(6) 0.1545(6) 0.6737(7) 0.075(7) Uani 1 1 d U
H14A H 0.5700 0.1756 0.6657 0.091 Uiso 1 1 calc R
H14B H 0.5552 0.1449 0.6815 0.091 Uiso 1 1 calc R
C15 C 0.5859(5) 0.1065(6) 0.6439(6) 0.063(6) Uani 1 1 d U
H15A H 0.5722 0.0991 0.6610 0.076 Uiso 1 1 calc R
C16 C 0.5993(6) 0.0823(6) 0.6233(6) 0.071(7) Uani 1 1 d DU
C17 C 0.5947(6) 0.0528(6) 0.6323(7) 0.078(7) Uani 1 1 d U
H17A H 0.5827 0.0492 0.6524 0.093 Uiso 1 1 calc R
C18 C 0.6051(6) 0.0282(7) 0.6160(7) 0.092(9) Uani 1 1 d DU
H18A H 0.5994 0.0084 0.6239 0.110 Uiso 1 1 calc R
C19 C 0.6256(7) 0.0311(7) 0.5857(7) 0.091(9) Uani 1 1 d DU
H19A H 0.6368 0.0145 0.5763 0.109 Uiso 1 1 calc R
C20 C 0.6271(7) 0.0627(7) 0.5714(8) 0.082(8) Uani 1 1 d U
C21 C 0.6166(6) 0.0896(6) 0.5913(6) 0.077(7) Uani 1 1 d DU
C22 C 0.6508(7) 0.0416(7) 0.5223(8) 0.096(9) Uani 1 1 d U
H22A H 0.6354 0.0261 0.5278 0.144 Uiso 1 1 calc R
H22B H 0.6713 0.0335 0.5270 0.144 Uiso 1 1 calc R
H22C H 0.6492 0.0472 0.4978 0.144 Uiso 1 1 calc R
C23 C 0.9243(6) 0.0508(6) 0.5530(8) 0.085(8) Uani 1 1 d U
H23A H 0.9184 0.0377 0.5336 0.128 Uiso 1 1 calc R
H23B H 0.9375 0.0393 0.5688 0.128 Uiso 1 1 calc R
H23C H 0.9353 0.0688 0.5443 0.128 Uiso 1 1 calc R
C24 C 0.8747(6) 0.0389(6) 0.5764(7) 0.068(7) Uani 1 1 d U
C25 C 0.8771(6) 0.0086(5) 0.5667(6) 0.062(6) Uani 1 1 d U
H25A H 0.8941 0.0025 0.5530 0.074 Uiso 1 1 calc R
C26 C 0.8544(6) -0.0147(6) 0.5767(8) 0.079(8) Uani 1 1 d U
H26A H 0.8567 -0.0355 0.5699 0.095 Uiso 1 1 calc R
C27 C 0.8294(5) -0.0054(5) 0.5964(6) 0.055(6) Uani 1 1 d U
H27A H 0.8134 -0.0191 0.6020 0.066 Uiso 1 1 calc R
C28 C 0.8288(4) 0.0264(5) 0.6082(6) 0.058(5) Uani 1 1 d DU
C29 C 0.8511(5) 0.0487(5) 0.5981(6) 0.050(5) Uani 1 1 d U
C30 C 0.8021(4) 0.0327(5) 0.6309(5) 0.056(6) Uani 1 1 d DU
H30A H 0.7908 0.0155 0.6389 0.068 Uiso 1 1 calc R
C31 C 0.7690(5) 0.0580(6) 0.6692(5) 0.069(7) Uani 1 1 d DU
H31A H 0.7575 0.0385 0.6681 0.082 Uiso 1 1 calc R
H31B H 0.7543 0.0752 0.6672 0.082 Uiso 1 1 calc R
C32 C 0.7875(5) 0.0603(6) 0.7040(5) 0.071(7) Uani 1 1 d DU
H32A H 0.8020 0.0429 0.7053 0.086 Uiso 1 1 calc R
H32B H 0.7996 0.0795 0.7039 0.086 Uiso 1 1 calc R
C33 C 0.7669(6) 0.0598(6) 0.7363(6) 0.069(7) Uani 1 1 d U
H33A H 0.7534 0.0780 0.7360 0.082 Uiso 1 1 calc R
H33B H 0.7539 0.0413 0.7358 0.082 Uiso 1 1 calc R
C34 C 0.7860(6) 0.0599(7) 0.7694(6) 0.078(8) Uani 1 1 d DU
H34A H 0.7987 0.0786 0.7702 0.094 Uiso 1 1 calc R
H34B H 0.7998 0.0419 0.7695 0.094 Uiso 1 1 calc R
C35 C 0.7647(5) 0.0588(5) 0.8021(5) 0.057(6) Uani 1 1 d DU
H35B H 0.7505 0.0764 0.8015 0.086 Uiso 1 1 calc R
H35C H 0.7522 0.0398 0.8013 0.086 Uiso 1 1 calc R
C36 C 0.5595(6) 0.2826(5) 0.6637(6) 0.060(6) Uani 1 1 d U
H36B H 0.5412 0.2958 0.6616 0.090 Uiso 1 1 calc R
H36C H 0.5780 0.2956 0.6625 0.090 Uiso 1 1 calc R
C37 C 0.5321(6) 0.2489(6) 0.6265(7) 0.076(7) Uani 1 1 d U
H37A H 0.5149 0.2583 0.6372 0.091 Uiso 1 1 calc R
C38 C 0.5264(5) 0.2248(5) 0.6015(7) 0.063(6) Uani 1 1 d U
C39 C 0.4961(6) 0.2199(6) 0.5907(7) 0.078(7) Uani 1 1 d U
H39A H 0.4806 0.2334 0.5987 0.094 Uiso 1 1 calc R
C40 C 0.4877(6) 0.1951(6) 0.5680(7) 0.078(7) Uani 1 1 d U
H40A H 0.4674 0.1939 0.5593 0.093 Uiso 1 1 calc R
C41 C 0.5092(6) 0.1728(7) 0.5589(7) 0.081(8) Uani 1 1 d U
H41A H 0.5039 0.1556 0.5450 0.097 Uiso 1 1 calc R
C42 C 0.5394(6) 0.1772(6) 0.5714(7) 0.065(6) Uani 1 1 d U
C43 C 0.5483(6) 0.2029(6) 0.5928(7) 0.065(6) Uani 1 1 d U
C44 C 0.5535(6) 0.1307(6) 0.5411(8) 0.087(8) Uani 1 1 d U
H44A H 0.5445 0.1385 0.5196 0.131 Uiso 1 1 calc R
H44B H 0.5384 0.1182 0.5534 0.131 Uiso 1 1 calc R
H44C H 0.5714 0.1181 0.5355 0.131 Uiso 1 1 calc R
C45 C 0.5636(6) 0.2434(6) 0.5244(6) 0.068(6) Uani 1 1 d U
H45A H 0.5497 0.2552 0.5097 0.103 Uiso 1 1 calc R
H45B H 0.5532 0.2250 0.5328 0.103 Uiso 1 1 calc R
H45C H 0.5817 0.2374 0.5109 0.103 Uiso 1 1 calc R
C46 C 0.5565(5) 0.2904(5) 0.5584(6) 0.053(6) Uani 1 1 d U
C47 C 0.5271(6) 0.2980(6) 0.5461(7) 0.072(7) Uani 1 1 d U
H47A H 0.5162 0.2841 0.5318 0.086 Uiso 1 1 calc R
C48 C 0.5149(6) 0.3245(6) 0.5543(7) 0.077(7) Uani 1 1 d U
H48A H 0.4959 0.3302 0.5442 0.093 Uiso 1 1 calc R
C49 C 0.5287(6) 0.3442(6) 0.5770(7) 0.076(7) Uani 1 1 d U
H49A H 0.5197 0.3638 0.5797 0.091 Uiso 1 1 calc R
C50 C 0.5532(5) 0.3384(4) 0.5955(6) 0.061(6) Uani 1 1 d DU
C51 C 0.5716(5) 0.3122(5) 0.5825(6) 0.066(7) Uani 1 1 d DU
C52 C 0.5696(5) 0.3590(5) 0.6196(6) 0.059(6) Uani 1 1 d U
H52A H 0.5567 0.3750 0.6275 0.071 Uiso 1 1 calc R
C53 C 0.6020(6) 0.3806(5) 0.6608(6) 0.062(6) Uani 1 1 d U
H53A H 0.5921 0.4007 0.6567 0.075 Uiso 1 1 calc R
H53B H 0.6244 0.3840 0.6623 0.075 Uiso 1 1 calc R
C54 C 0.5904(6) 0.3673(6) 0.6953(6) 0.065(6) Uani 1 1 d U
H54A H 0.5979 0.3460 0.6976 0.078 Uiso 1 1 calc R
H54B H 0.5678 0.3667 0.6949 0.078 Uiso 1 1 calc R
C55 C 0.6010(6) 0.3859(6) 0.7270(6) 0.062(6) Uani 1 1 d U
H55B H 0.6232 0.3825 0.7303 0.092 Uiso 1 1 calc R
H55C H 0.5979 0.4079 0.7220 0.092 Uiso 1 1 calc R
C56 C 0.8782(5) 0.0845(6) 0.7388(6) 0.064(6) Uani 1 1 d U
H56B H 0.8562 0.0874 0.7335 0.096 Uiso 1 1 calc R
H56C H 0.8819 0.0623 0.7416 0.096 Uiso 1 1 calc R
C57 C 0.8980(6) 0.0970(6) 0.7077(6) 0.069(7) Uani 1 1 d U
H57A H 0.8896 0.1168 0.6999 0.083 Uiso 1 1 calc R
H57B H 0.9192 0.1005 0.7157 0.083 Uiso 1 1 calc R
C58 C 0.8984(5) 0.0746(5) 0.6774(5) 0.053(5) Uani 1 1 d U
H58A H 0.9079 0.0550 0.6846 0.063 Uiso 1 1 calc R
H58B H 0.8773 0.0704 0.6695 0.063 Uiso 1 1 calc R
C59 C 0.9454(6) 0.0840(6) 0.6507(7) 0.072(7) Uani 1 1 d U
H59A H 0.9527 0.0712 0.6688 0.086 Uiso 1 1 calc R
C60 C 0.9695(4) 0.0964(5) 0.6270(6) 0.059(6) Uani 1 1 d DU
C61 C 1.0005(4) 0.0884(5) 0.6383(6) 0.069(7) Uani 1 1 d DU
H61A H 1.0037 0.0754 0.6577 0.083 Uiso 1 1 calc R
C62 C 1.0264(4) 0.1009(5) 0.6191(5) 0.060(6) Uani 1 1 d DU
H62A H 1.0469 0.0974 0.6263 0.072 Uiso 1 1 calc R
C63 C 1.0196(5) 0.1188(5) 0.5883(5) 0.063(6) Uani 1 1 d DU
H63A H 1.0359 0.1256 0.5740 0.075 Uiso 1 1 calc R
C64 C 0.9910(5) 0.1258(5) 0.5795(6) 0.057(6) Uani 1 1 d U
C65 C 0.9643(6) 0.1155(5) 0.5957(7) 0.065(6) Uani 1 1 d U
C66 C 1.0052(6) 0.1511(6) 0.5219(5) 0.073(7) Uani 1 1 d DU
H66A H 1.0216 0.1645 0.5301 0.110 Uiso 1 1 calc R
H66B H 0.9943 0.1612 0.5029 0.110 Uiso 1 1 calc R
H66C H 1.0140 0.1318 0.5136 0.110 Uiso 1 1 calc R
C67 C 0.5442(7) 0.4024(7) 0.5183(7) 0.104(9) Uani 1 1 d DU
H67A H 0.5250 0.4004 0.5311 0.156 Uiso 1 1 calc R
H67B H 0.5483 0.3834 0.5056 0.156 Uiso 1 1 calc R
H67C H 0.5426 0.4194 0.5018 0.156 Uiso 1 1 calc R
C68 C 0.5619(6) 0.4284(8) 0.5713(9) 0.100(10) Uani 1 1 d DU
C69 C 0.5324(7) 0.4374(7) 0.5837(7) 0.091(9) Uani 1 1 d DU
H69A H 0.5145 0.4297 0.5728 0.109 Uiso 1 1 calc R
C70 C 0.5295(11) 0.4563(10) 0.6102(13) 0.153(15) Uani 1 1 d U
H70A H 0.5100 0.4644 0.6157 0.184 Uiso 1 1 calc R
C71 C 0.5531(8) 0.4641(8) 0.6289(10) 0.113(11) Uani 1 1 d U
H71B H 0.5496 0.4754 0.6495 0.136 Uiso 1 1 calc R
C72 C 0.5856(6) 0.4559(6) 0.6196(7) 0.086(8) Uani 1 1 d DU
C73 C 0.5908(6) 0.4375(6) 0.5886(6) 0.067(7) Uani 1 1 d DU
C74 C 0.6112(6) 0.4677(6) 0.6414(7) 0.081(8) Uani 1 1 d DU
H74A H 0.6053 0.4820 0.6586 0.097 Uiso 1 1 calc R
C75 C 0.6565(6) 0.4748(6) 0.6711(7) 0.068(7) Uani 1 1 d U
H75A H 0.6783 0.4773 0.6644 0.082 Uiso 1 1 calc R
H75B H 0.6483 0.4954 0.6767 0.082 Uiso 1 1 calc R
C76 C 0.6547(6) 0.4552(6) 0.7022(6) 0.065(6) Uani 1 1 d U
H76A H 0.6608 0.4342 0.6956 0.078 Uiso 1 1 calc R
H76B H 0.6331 0.4544 0.7098 0.078 Uiso 1 1 calc R
C77 C 0.6739(5) 0.4650(5) 0.7321(5) 0.062(6) Uani 1 1 d DU
H77A H 0.6725 0.4876 0.7342 0.075 Uiso 1 1 calc R
H77B H 0.6955 0.4600 0.7269 0.075 Uiso 1 1 calc R
C78 C 0.6654(5) 0.4505(5) 0.7680(5) 0.064(6) Uani 1 1 d DU
H78B H 0.6434 0.4540 0.7723 0.095 Uiso 1 1 calc R
H78C H 0.6686 0.4281 0.7665 0.095 Uiso 1 1 calc R
C79 C 0.9626(6) 0.1835(5) 0.7014(6) 0.062(6) Uani 1 1 d U
H79B H 0.9852 0.1845 0.7026 0.093 Uiso 1 1 calc R
H79C H 0.9546 0.2047 0.7024 0.093 Uiso 1 1 calc R
C80 C 0.9529(5) 0.1684(5) 0.6663(5) 0.053(5) Uani 1 1 d U
H80A H 0.9654 0.1498 0.6624 0.063 Uiso 1 1 calc R
H80B H 0.9312 0.1622 0.6677 0.063 Uiso 1 1 calc R
C81 C 0.9849(5) 0.1902(5) 0.6239(6) 0.056(6) Uani 1 1 d U
H81A H 0.9985 0.1747 0.6316 0.068 Uiso 1 1 calc R
C82 C 0.9971(5) 0.2121(5) 0.5991(5) 0.048(5) Uani 1 1 d U
C83 C 1.0258(6) 0.2057(6) 0.5853(7) 0.070(7) Uani 1 1 d U
H83A H 1.0348 0.1865 0.5904 0.084 Uiso 1 1 calc R
C84 C 1.0428(6) 0.2270(5) 0.5632(6) 0.064(6) Uani 1 1 d U
H84A H 1.0635 0.2231 0.5569 0.077 Uiso 1 1 calc R
C85 C 1.0274(7) 0.2538(7) 0.5514(8) 0.089(8) Uani 1 1 d U
H85A H 1.0366 0.2669 0.5348 0.107 Uiso 1 1 calc R
C86 C 0.9973(6) 0.2606(6) 0.5654(6) 0.065(6) Uani 1 1 d U
C87 C 0.9813(6) 0.2402(5) 0.5890(6) 0.063(6) Uani 1 1 d U
C88 C 0.9901(6) 0.3073(6) 0.5297(7) 0.073(7) Uani 1 1 d U
H88A H 1.0050 0.2963 0.5153 0.110 Uiso 1 1 calc R
H88B H 0.9993 0.3262 0.5385 0.110 Uiso 1 1 calc R
H88C H 0.9720 0.3123 0.5157 0.110 Uiso 1 1 calc R
C89 C 0.6317(7) 0.4917(7) 0.5367(9) 0.102(10) Uani 1 1 d U
H89A H 0.6244 0.5125 0.5413 0.153 Uiso 1 1 calc R
H89B H 0.6154 0.4770 0.5420 0.153 Uiso 1 1 calc R
H89C H 0.6374 0.4898 0.5123 0.153 Uiso 1 1 calc R
C90 C 0.6788(6) 0.5081(6) 0.5653(7) 0.070(7) Uani 1 1 d U
C91 C 0.6766(6) 0.5388(6) 0.5539(7) 0.074(7) Uani 1 1 d U
H91A H 0.6601 0.5443 0.5391 0.089 Uiso 1 1 calc R
C92 C 0.6980(7) 0.5621(7) 0.5636(8) 0.092(9) Uani 1 1 d U
H92A H 0.6961 0.5825 0.5555 0.110 Uiso 1 1 calc R
C93 C 0.7228(7) 0.5531(7) 0.5865(8) 0.091(9) Uani 1 1 d U
H93A H 0.7378 0.5679 0.5926 0.109 Uiso 1 1 calc R
C94 C 0.7252(6) 0.5242(6) 0.5993(8) 0.076(7) Uani 1 1 d U
C95 C 0.7044(6) 0.4995(7) 0.5856(7) 0.079(8) Uani 1 1 d U
C96 C 0.7500(5) 0.5151(5) 0.6227(6) 0.060(6) Uani 1 1 d U
H96A H 0.7616 0.5317 0.6315 0.072 Uiso 1 1 calc R
C97 C 0.7823(6) 0.4907(6) 0.6624(6) 0.071(7) Uani 1 1 d U
H97A H 0.7938 0.5102 0.6609 0.085 Uiso 1 1 calc R
H97B H 0.7970 0.4735 0.6608 0.085 Uiso 1 1 calc R
C98 C 0.7636(6) 0.4890(7) 0.6974(7) 0.084(8) Uani 1 1 d U
H98A H 0.7487 0.5060 0.6983 0.101 Uiso 1 1 calc R
H98B H 0.7521 0.4695 0.6984 0.101 Uiso 1 1 calc R
C99 C 0.7851(6) 0.4910(6) 0.7281(6) 0.072(7) Uani 1 1 d U
H99A H 0.7970 0.5103 0.7270 0.087 Uiso 1 1 calc R
H99B H 0.7997 0.4736 0.7277 0.087 Uiso 1 1 calc R
C100 C 0.7652(6) 0.4901(7) 0.7627(6) 0.085(8) Uani 1 1 d DU
H10C H 0.7514 0.5081 0.7633 0.103 Uiso 1 1 calc R
H10D H 0.7523 0.4715 0.7628 0.103 Uiso 1 1 calc R
C101 C 0.7864(6) 0.4902(6) 0.7956(6) 0.072(7) Uani 1 1 d DU
H10F H 0.7996 0.4719 0.7953 0.108 Uiso 1 1 calc R
H10G H 0.7998 0.5085 0.7950 0.108 Uiso 1 1 calc R
C102 C 0.9905(5) 0.2678(5) 0.6714(6) 0.059(6) Uani 1 1 d U
H10I H 1.0086 0.2541 0.6710 0.089 Uiso 1 1 calc R
H10J H 0.9718 0.2551 0.6698 0.089 Uiso 1 1 calc R
C103 C 1.0187(6) 0.2995(5) 0.6329(6) 0.064(6) Uani 1 1 d U
H10K H 1.0360 0.2899 0.6429 0.077 Uiso 1 1 calc R
C104 C 1.0239(6) 0.3242(6) 0.6078(7) 0.076(7) Uani 1 1 d U
C105 C 1.0542(6) 0.3280(6) 0.5956(7) 0.077(7) Uani 1 1 d U
H10L H 1.0695 0.3142 0.6037 0.093 Uiso 1 1 calc R
C106 C 1.0633(6) 0.3517(7) 0.5714(7) 0.081(8) Uani 1 1 d U
H10M H 1.0826 0.3507 0.5601 0.097 Uiso 1 1 calc R
C107 C 1.0440(6) 0.3754(6) 0.5649(7) 0.080(8) Uani 1 1 d U
H10N H 1.0505 0.3925 0.5516 0.096 Uiso 1 1 calc R
C108 C 1.0137(6) 0.3739(5) 0.5786(6) 0.069(7) Uani 1 1 d DU
C109 C 1.0035(5) 0.3464(4) 0.5982(6) 0.059(6) Uani 1 1 d DU
C110 C 0.9983(6) 0.4204(5) 0.5502(7) 0.066(6) Uani 1 1 d U
H11C H 1.0204 0.4239 0.5522 0.099 Uiso 1 1 calc R
H11D H 0.9872 0.4381 0.5594 0.099 Uiso 1 1 calc R
H11E H 0.9929 0.4176 0.5258 0.099 Uiso 1 1 calc R
C111 C 0.8994(7) 0.5023(7) 0.5172(8) 0.100(9) Uani 1 1 d U
H11F H 0.8872 0.5183 0.5284 0.149 Uiso 1 1 calc R
H11G H 0.8874 0.4931 0.4984 0.149 Uiso 1 1 calc R
H11H H 0.9182 0.5112 0.5077 0.149 Uiso 1 1 calc R
C112 C 0.9242(6) 0.4857(6) 0.5712(7) 0.072(7) Uani 1 1 d U
C113 C 0.9306(7) 0.5159(7) 0.5791(8) 0.086(8) Uani 1 1 d U
H11I H 0.9229 0.5322 0.5653 0.104 Uiso 1 1 calc R
C114 C 0.9487(6) 0.5216(6) 0.6082(8) 0.086(8) Uani 1 1 d U
H11J H 0.9538 0.5423 0.6130 0.103 Uiso 1 1 calc R
C115 C 0.9601(6) 0.4991(6) 0.6312(8) 0.081(8) Uani 1 1 d U
H11K H 0.9713 0.5042 0.6515 0.097 Uiso 1 1 calc R
C116 C 0.9532(5) 0.4664(5) 0.6210(6) 0.065(6) Uani 1 1 d U
C117 C 0.9356(5) 0.4600(5) 0.5907(5) 0.045(5) Uani 1 1 d U
C118 C 0.9659(5) 0.4445(5) 0.6466(6) 0.049(5) Uani 1 1 d U
H11M H 0.9774 0.4531 0.6651 0.059 Uiso 1 1 calc R
C119 C 0.9767(6) 0.3973(6) 0.6756(7) 0.077(7) Uani 1 1 d U
H11N H 0.9958 0.4074 0.6832 0.093 Uiso 1 1 calc R
H11O H 0.9818 0.3762 0.6680 0.093 Uiso 1 1 calc R
C120 C 0.9537(7) 0.3959(7) 0.7061(7) 0.087(8) Uani 1 1 d U
H12E H 0.9335 0.3891 0.6972 0.130 Uiso 1 1 calc R
H12F H 0.9511 0.4168 0.7157 0.130 Uiso 1 1 calc R
C121 C 0.8735(7) 0.4642(7) 0.7638(6) 0.101(10) Uani 1 1 d DU
H12H H 0.8525 0.4566 0.7683 0.151 Uiso 1 1 calc R
H12I H 0.8729 0.4869 0.7625 0.151 Uiso 1 1 calc R
C122 C 0.8861(5) 0.4505(6) 0.7290(5) 0.063(6) Uani 1 1 d DU
H12J H 0.9069 0.4588 0.7247 0.076 Uiso 1 1 calc R
H12K H 0.8878 0.4280 0.7313 0.076 Uiso 1 1 calc R
C123 C 0.8652(5) 0.4581(5) 0.6972(5) 0.055(6) Uani 1 1 d DU
H12L H 0.8605 0.4803 0.6969 0.066 Uiso 1 1 calc R
H12M H 0.8457 0.4468 0.6992 0.066 Uiso 1 1 calc R
C124 C 0.8819(6) 0.4489(6) 0.6627(5) 0.071(7) Uani 1 1 d DU
H12N H 0.9000 0.4622 0.6590 0.086 Uiso 1 1 calc R
H12O H 0.8891 0.4274 0.6642 0.086 Uiso 1 1 calc R
C125 C 0.8581(6) 0.4809(7) 0.6200(7) 0.076(7) Uani 1 1 d U
H12P H 0.8706 0.4963 0.6301 0.091 Uiso 1 1 calc R
C126 C 0.8375(5) 0.4904(5) 0.5900(5) 0.053(5) Uani 1 1 d U
C127 C 0.8447(7) 0.5202(7) 0.5777(8) 0.092(9) Uani 1 1 d U
H12Q H 0.8628 0.5301 0.5855 0.111 Uiso 1 1 calc R
C128 C 0.8241(8) 0.5361(8) 0.5527(9) 0.106(10) Uani 1 1 d U
H12R H 0.8277 0.5564 0.5446 0.127 Uiso 1 1 calc R
C129 C 0.7974(5) 0.5172(6) 0.5414(7) 0.067(6) Uani 1 1 d U
H12S H 0.7844 0.5243 0.5234 0.081 Uiso 1 1 calc R
C130 C 0.7916(7) 0.4894(7) 0.5572(8) 0.085(8) Uani 1 1 d U
C131 C 0.8120(6) 0.4751(5) 0.5805(6) 0.060(6) Uani 1 1 d U
C132 C 0.7449(6) 0.4825(6) 0.5214(7) 0.083(8) Uani 1 1 d U
H13D H 0.7568 0.4801 0.5000 0.125 Uiso 1 1 calc R
H13E H 0.7383 0.5038 0.5237 0.125 Uiso 1 1 calc R
H13F H 0.7269 0.4691 0.5204 0.125 Uiso 1 1 calc R
C133 C 0.6410(5) 0.2888(6) 0.6743(6) 0.056(6) Uani 1 1 d U
C134 C 0.6472(5) 0.2819(5) 0.7129(6) 0.056(6) Uani 1 1 d U
C135 C 0.6473(5) 0.3067(5) 0.7364(6) 0.053(6) Uani 1 1 d U
H13G H 0.6482 0.3270 0.7280 0.064 Uiso 1 1 calc R
C136 C 0.6461(6) 0.3013(6) 0.7723(7) 0.077(7) Uani 1 1 d U
H13J H 0.6461 0.3179 0.7881 0.116 Uiso 1 1 calc R
C137 C 0.7811(5) 0.4030(5) 0.7123(5) 0.059(6) Uani 1 1 d DU
C138 C 0.6472(5) 0.2441(6) 0.7619(6) 0.061(6) Uani 1 1 d U
H13A H 0.6501 0.2238 0.7699 0.092 Uiso 1 1 calc R
C139 C 0.6449(5) 0.2508(6) 0.7256(6) 0.066(6) Uani 1 1 d U
H13Q H 0.6419 0.2345 0.7097 0.079 Uiso 1 1 calc R
C140 C 0.7870(5) 0.4075(5) 0.6747(5) 0.054(6) Uani 1 1 d DU
C141 C 0.9099(5) 0.2610(5) 0.6775(5) 0.047(5) Uani 1 1 d U
C142 C 0.9053(5) 0.2683(5) 0.7163(5) 0.047(5) Uani 1 1 d U
C143 C 0.9034(5) 0.2987(6) 0.7276(6) 0.062(6) Uani 1 1 d U
H14C H 0.9030 0.3148 0.7111 0.075 Uiso 1 1 calc R
C144 C 0.9020(6) 0.3055(6) 0.7631(7) 0.074(7) Uani 1 1 d U
H14D H 0.9004 0.3261 0.7707 0.111 Uiso 1 1 calc R
C145 C 0.7685(6) 0.1449(5) 0.7147(5) 0.061(6) Uani 1 1 d DU
C146 C 0.9077(6) 0.2492(6) 0.7749(6) 0.067(7) Uani 1 1 d U
H14G H 0.9130 0.2330 0.7902 0.101 Uiso 1 1 calc R
C147 C 0.9040(6) 0.2441(6) 0.7391(7) 0.071(7) Uani 1 1 d U
H14M H 0.9006 0.2240 0.7307 0.085 Uiso 1 1 calc R
C148 C 0.7637(6) 0.1406(5) 0.6770(5) 0.056(6) Uani 1 1 d DU
C149 C 0.7833(7) 0.2086(7) 0.5692(9) 0.099(9) Uani 1 1 d U
H14N H 0.8054 0.2043 0.5702 0.149 Uiso 1 1 calc R
H14O H 0.7788 0.2271 0.5826 0.149 Uiso 1 1 calc R
H14P H 0.7772 0.2116 0.5451 0.149 Uiso 1 1 calc R
C150 C 0.7656(6) 0.1813(5) 0.5846(6) 0.056(6) Uani 1 1 d U
C151 C 0.7433(7) 0.1236(7) 0.5140(7) 0.090(8) Uani 1 1 d U
H15B H 0.7550 0.1168 0.5343 0.134 Uiso 1 1 calc R
H15C H 0.7498 0.1442 0.5075 0.134 Uiso 1 1 calc R
H15D H 0.7471 0.1095 0.4947 0.134 Uiso 1 1 calc R
C152 C 0.7101(6) 0.1237(6) 0.5225(6) 0.063(6) Uani 1 1 d U
C153 C 0.6919(5) 0.2114(5) 0.6470(6) 0.064(6) Uani 1 1 d U
H15E H 0.7107 0.1991 0.6478 0.096 Uiso 1 1 calc R
H15F H 0.6856 0.2165 0.6707 0.096 Uiso 1 1 calc R
H15G H 0.6957 0.2302 0.6340 0.096 Uiso 1 1 calc R
C154 C 0.6662(5) 0.1928(6) 0.6292(6) 0.058(6) Uani 1 1 d U
C155 C 0.5972(9) 0.1285(10) 0.4304(8) 0.121(15) Uani 1 1 d DU
H15H H 0.5925 0.1493 0.4226 0.182 Uiso 1 1 calc R
H15I H 0.5781 0.1172 0.4337 0.182 Uiso 1 1 calc R
H15J H 0.6098 0.1181 0.4131 0.182 Uiso 1 1 calc R
C156 C 0.6152(6) 0.1301(7) 0.4661(7) 0.083(8) Uani 1 1 d DU
C157 C 0.6717(5) 0.2030(7) 0.5168(7) 0.090(8) Uani 1 1 d DU
H15K H 0.6766 0.2245 0.5121 0.134 Uiso 1 1 calc R
H15L H 0.6673 0.1925 0.4949 0.134 Uiso 1 1 calc R
H15M H 0.6891 0.1931 0.5282 0.134 Uiso 1 1 calc R
C158 C 0.6429(5) 0.2012(6) 0.5410(6) 0.061(6) Uani 1 1 d DU
C159 C 0.7131(7) 0.2703(7) 0.5770(9) 0.094(9) Uani 1 1 d U
H15N H 0.7103 0.2480 0.5777 0.141 Uiso 1 1 calc R
H15O H 0.7278 0.2764 0.5949 0.141 Uiso 1 1 calc R
H15P H 0.7210 0.2763 0.5543 0.141 Uiso 1 1 calc R
C160 C 0.6838(7) 0.2854(7) 0.5833(7) 0.075(7) Uani 1 1 d U
C161 C 0.6277(5) 0.3061(5) 0.5197(6) 0.055(6) Uani 1 1 d U
H16A H 0.6081 0.2968 0.5134 0.083 Uiso 1 1 calc R
H16B H 0.6340 0.2987 0.5425 0.083 Uiso 1 1 calc R
H16C H 0.6432 0.3005 0.5025 0.083 Uiso 1 1 calc R
C162 C 0.6244(8) 0.3393(8) 0.5207(10) 0.103(10) Uani 1 1 d U
C163 C 0.7121(5) 0.3596(5) 0.6475(6) 0.062(6) Uani 1 1 d U
H16D H 0.7325 0.3679 0.6523 0.093 Uiso 1 1 calc R
H16E H 0.7140 0.3420 0.6319 0.093 Uiso 1 1 calc R
H16F H 0.7026 0.3531 0.6692 0.093 Uiso 1 1 calc R
C164 C 0.6924(5) 0.3841(5) 0.6305(5) 0.044(5) Uani 1 1 d U
C165 C 0.7057(8) 0.3759(8) 0.5162(9) 0.109(10) Uani 1 1 d U
H16G H 0.7276 0.3730 0.5121 0.163 Uiso 1 1 calc R
H16H H 0.6953 0.3795 0.4941 0.163 Uiso 1 1 calc R
H16I H 0.6972 0.3575 0.5272 0.163 Uiso 1 1 calc R
C166 C 0.7009(7) 0.4034(6) 0.5400(7) 0.074(7) Uani 1 1 d U
C167 C 0.7717(7) 0.3366(7) 0.5701(9) 0.096(9) Uani 1 1 d U
H16J H 0.7868 0.3207 0.5645 0.144 Uiso 1 1 calc R
H16K H 0.7606 0.3423 0.5491 0.144 Uiso 1 1 calc R
H16L H 0.7573 0.3287 0.5874 0.144 Uiso 1 1 calc R
C168 C 0.7883(7) 0.3650(6) 0.5848(7) 0.071(7) Uani 1 1 d U
C169 C 0.8099(6) 0.4204(7) 0.5199(8) 0.087(8) Uani 1 1 d U
H16M H 0.8004 0.4362 0.5344 0.130 Uiso 1 1 calc R
H16N H 0.8034 0.4001 0.5279 0.130 Uiso 1 1 calc R
H16O H 0.8035 0.4232 0.4958 0.130 Uiso 1 1 calc R
C170 C 0.8457(5) 0.4230(6) 0.5224(6) 0.062(6) Uani 1 1 d U
C171 C 0.8597(5) 0.3375(5) 0.6468(6) 0.063(6) Uani 1 1 d U
H17B H 0.8410 0.3498 0.6468 0.095 Uiso 1 1 calc R
H17C H 0.8648 0.3316 0.6706 0.095 Uiso 1 1 calc R
H17D H 0.8565 0.3190 0.6328 0.095 Uiso 1 1 calc R
C172 C 0.8857(6) 0.3560(6) 0.6316(7) 0.071(7) Uani 1 1 d U
C173 C 0.9659(9) 0.4251(9) 0.4352(10) 0.134(13) Uani 1 1 d U
H17E H 0.9762 0.4055 0.4315 0.202 Uiso 1 1 calc R
H17F H 0.9813 0.4412 0.4387 0.202 Uiso 1 1 calc R
H17G H 0.9534 0.4301 0.4149 0.202 Uiso 1 1 calc R
C174 C 0.9448(8) 0.4229(8) 0.4682(9) 0.100(9) Uani 1 1 d U
C175 C 0.8409(7) 0.2788(7) 0.5729(9) 0.091(9) Uani 1 1 d U
H17H H 0.8445 0.3009 0.5725 0.137 Uiso 1 1 calc R
H17I H 0.8251 0.2740 0.5901 0.137 Uiso 1 1 calc R
H17J H 0.8340 0.2720 0.5500 0.137 Uiso 1 1 calc R
C176 C 0.8715(6) 0.2617(6) 0.5827(7) 0.068(7) Uani 1 1 d U
C177 C 0.9268(6) 0.2381(6) 0.5153(7) 0.077(7) Uani 1 1 d U
H17K H 0.9445 0.2498 0.5238 0.116 Uiso 1 1 calc R
H17L H 0.9081 0.2460 0.5261 0.116 Uiso 1 1 calc R
H17M H 0.9253 0.2402 0.4902 0.116 Uiso 1 1 calc R
C178 C 0.9307(6) 0.2056(6) 0.5243(7) 0.064(6) Uani 1 1 d U
C179 C 0.8406(6) 0.1916(5) 0.6469(6) 0.063(6) Uani 1 1 d U
H17N H 0.8533 0.2101 0.6483 0.095 Uiso 1 1 calc R
H17O H 0.8328 0.1866 0.6699 0.095 Uiso 1 1 calc R
H17P H 0.8235 0.1953 0.6311 0.095 Uiso 1 1 calc R
C180 C 0.8601(6) 0.1649(5) 0.6333(6) 0.054(5) Uani 1 1 d U
C181 C 0.9310(6) 0.0804(6) 0.4441(7) 0.082(8) Uani 1 1 d U
H18B H 0.9218 0.0604 0.4486 0.122 Uiso 1 1 calc R
H18C H 0.9526 0.0778 0.4379 0.122 Uiso 1 1 calc R
H18D H 0.9202 0.0904 0.4249 0.122 Uiso 1 1 calc R
C182 C 0.9285(6) 0.1010(6) 0.4775(6) 0.062(6) Uani 1 1 d U
C183 C 0.8476(6) 0.1662(6) 0.5148(7) 0.081(8) Uani 1 1 d U
H18E H 0.8671 0.1743 0.5061 0.122 Uiso 1 1 calc R
H18F H 0.8357 0.1829 0.5252 0.122 Uiso 1 1 calc R
H18G H 0.8360 0.1572 0.4957 0.122 Uiso 1 1 calc R
C184 C 0.8542(6) 0.1404(5) 0.5436(6) 0.055(6) Uani 1 1 d U
C185 C 0.8870(7) 0.3438(8) 0.5123(8) 0.119(11) Uani 1 1 d DU
H18H H 0.8932 0.3540 0.4908 0.179 Uiso 1 1 calc R
H18I H 0.8679 0.3529 0.5206 0.179 Uiso 1 1 calc R
H18J H 0.8839 0.3220 0.5079 0.179 Uiso 1 1 calc R
C186 C 0.9127(5) 0.3481(7) 0.5404(6) 0.069(7) Uani 1 1 d DU
O72 O 0.9224(6) 0.2017(6) 0.4304(7) 0.141(9) Uani 1 1 d DU
H72A H 0.9235 0.2179 0.4189 0.211 Uiso 1 1 calc R
C187 C 0.9008(11) 0.1783(11) 0.4112(14) 0.21(2) Uani 1 1 d DU
H18K H 0.9082 0.1574 0.4151 0.313 Uiso 1 1 calc R
H18L H 0.9008 0.1827 0.3863 0.313 Uiso 1 1 calc R
H18M H 0.8799 0.1803 0.4202 0.313 Uiso 1 1 calc R
O73 O 0.5681(8) 0.0716(8) 0.4914(8) 0.182(12) Uani 1 1 d DU
H18P H 0.5832 0.0825 0.4963 0.273 Uiso 1 1 calc R
C188 C 0.5634(10) 0.0466(9) 0.5206(10) 0.154(16) Uani 1 1 d DU
H18N H 0.5787 0.0303 0.5177 0.184 Uiso 1 1 calc R
H18O H 0.5428 0.0379 0.5187 0.184 Uiso 1 1 calc R
H73A H 0.5659 0.0562 0.5433 0.230 Uiso 1 1 calc R
O74 O 1.0015(5) 0.0674(4) 0.5056(5) 0.095(6) Uani 1 1 d DU
H74C H 0.9872 0.0647 0.4915 0.142 Uiso 1 1 calc R
C189 C 1.0000(6) 0.0424(5) 0.5346(6) 0.078(7) Uani 1 1 d DU
H18Q H 1.0181 0.0292 0.5331 0.118 Uiso 1 1 calc R
H18R H 0.9815 0.0300 0.5314 0.118 Uiso 1 1 calc R
H18S H 0.9994 0.0523 0.5573 0.118 Uiso 1 1 calc R
O75 O 0.8522(5) 0.0882(5) 0.4532(6) 0.115(7) Uani 1 1 d DU
H75E H 0.8583 0.0970 0.4711 0.173 Uiso 1 1 calc R
C190 C 0.8357(13) 0.1119(11) 0.4289(13) 0.22(2) Uani 1 1 d DU
H19B H 0.8171 0.1193 0.4403 0.323 Uiso 1 1 calc R
H19C H 0.8303 0.1019 0.4070 0.323 Uiso 1 1 calc R
H19D H 0.8495 0.1291 0.4244 0.323 Uiso 1 1 calc R
O76 O 0.7113(12) 0.1271(12) 0.4256(14) 0.26(2) Uani 1 1 d U
O77 O 0.5509(12) 0.4731(13) 0.4752(15) 0.16(2) Uani 0.50 1 d PDU
H77C H 0.5670 0.4636 0.4704 0.237 Uiso 0.50 1 calc PR
C192 C 0.5242(14) 0.4620(14) 0.4508(16) 0.11(2) Uani 0.50 1 d PDU
H19E H 0.5326 0.4565 0.4281 0.159 Uiso 0.50 1 calc PR
H19F H 0.5092 0.4784 0.4480 0.159 Uiso 0.50 1 calc PR
H19G H 0.5143 0.4440 0.4610 0.159 Uiso 0.50 1 calc PR
O78 O 0.6252(17) 0.2398(18) 0.445(2) 0.21(3) Uani 0.50 1 d PU
H78A H 0.6259 0.2380 0.4663 0.316 Uiso 0.50 1 calc PR
C193 C 0.6355(17) 0.2065(16) 0.4262(19) 0.12(2) Uani 0.50 1 d PU
H19H H 0.6470 0.1941 0.4429 0.173 Uiso 0.50 1 calc PR
H19I H 0.6485 0.2107 0.4060 0.173 Uiso 0.50 1 calc PR
H19J H 0.6172 0.1953 0.4188 0.173 Uiso 0.50 1 calc PR
O79 O 0.6593(13) 0.3499(17) 0.4090(19) 0.20(3) Uani 0.50 1 d PDU
H79A H 0.6713 0.3587 0.4227 0.306 Uiso 0.50 1 calc PR
C194 C 0.6259(12) 0.3500(14) 0.4245(16) 0.096(18) Uani 0.50 1 d PDU
H19K H 0.6249 0.3645 0.4439 0.144 Uiso 0.50 1 calc PR
H19L H 0.6208 0.3294 0.4328 0.144 Uiso 0.50 1 calc PR
H19M H 0.6113 0.3562 0.4066 0.144 Uiso 0.50 1 calc PR
O81 O 0.523(2) 0.046(2) 0.571(3) 0.31(5) Uani 0.50 1 d PDU
H81D H 0.5273 0.0373 0.5895 0.372 Uiso 0.50 1 calc PR
C196 C 0.500(2) 0.073(2) 0.578(3) 0.21(5) Uani 0.50 1 d PDU
H19N H 0.5098 0.0875 0.5942 0.312 Uiso 0.50 1 calc PR
H19O H 0.4810 0.0656 0.5877 0.312 Uiso 0.50 1 calc PR
H19P H 0.4959 0.0840 0.5561 0.312 Uiso 0.50 1 calc PR
O82 O 0.9478(17) -0.008(2) 0.644(3) 0.26(4) Uani 0.50 1 d PDU
H82A H 0.9447 -0.0227 0.6579 0.390 Uiso 0.50 1 calc PR
C197 C 0.9831(16) 0.000(2) 0.645(3) 0.18(4) Uani 0.50 1 d PDU
H19Q H 0.9918 0.0042 0.6675 0.265 Uiso 0.50 1 d PR
H19R H 0.9830 0.0194 0.6312 0.265 Uiso 0.50 1 d PR
H19S H 0.9954 -0.0150 0.6326 0.265 Uiso 0.50 1 d PR
O83 O 0.9037(13) -0.0195(14) 0.6780(17) 0.17(2) Uani 0.50 1 d PDU
H83B H 0.9057 -0.0111 0.6587 0.257 Uiso 0.50 1 calc PR
C198 C 0.8699(14) -0.0141(19) 0.692(2) 0.15(3) Uani 0.50 1 d PDU
H19T H 0.8561 -0.0112 0.6721 0.220 Uiso 0.50 1 calc PR
H19U H 0.8695 0.0041 0.7066 0.220 Uiso 0.50 1 calc PR
H19V H 0.8633 -0.0320 0.7052 0.220 Uiso 0.50 1 calc PR
O84 O 0.5446(15) 0.4637(16) 0.7350(18) 0.19(3) Uani 0.50 1 d PDU
H84B H 0.5470 0.4476 0.7465 0.285 Uiso 0.50 1 calc PR
C199 C 0.5741(18) 0.484(2) 0.738(3) 0.17(4) Uani 0.50 1 d PDU
H19W H 0.5717 0.4985 0.7578 0.261 Uiso 0.50 1 calc PR
H19Y H 0.5769 0.4962 0.7169 0.261 Uiso 0.50 1 calc PR
H19Z H 0.5921 0.4714 0.7421 0.261 Uiso 0.50 1 calc PR
O85 O 0.9657(6) 0.3492(6) 0.4544(7) 0.134(8) Uani 1 1 d DU
H85B H 0.9627 0.3555 0.4746 0.201 Uiso 1 1 calc R
C200 C 0.9398(11) 0.3256(11) 0.4443(16) 0.22(3) Uani 1 1 d DU
H20A H 0.9350 0.3128 0.4644 0.333 Uiso 1 1 calc R
H20B H 0.9469 0.3127 0.4252 0.333 Uiso 1 1 calc R
H20C H 0.9214 0.3368 0.4371 0.333 Uiso 1 1 calc R
O86 O 0.653(3) -0.091(3) 0.641(3) 0.17(4) Uani 0.25 1 d PU
O87 O 0.8545(13) 0.4116(13) 0.4232(15) 0.31(3) Uani 1 1 d U
O88 O 0.7156(12) 0.4340(13) 0.4412(16) 0.30(2) Uani 1 1 d U
O89 O 0.6197(13) 0.4488(13) 0.4275(16) 0.31(3) Uani 1 1 d U
O90 O 0.593(2) 0.042(2) 0.759(3) 0.15(4) Uani 0.25 1 d PU
O91 O 0.493(2) 0.107(2) 0.632(2) 0.23(3) Uani 0.50 1 d PU
O92 O 1.058(3) 0.189(3) 0.697(3) 0.32(5) Uani 0.50 1 d PU
O93 O 1.0658(17) 0.3852(17) 0.671(2) 0.20(3) Uani 0.50 1 d PU
O95 O 0.6790(17) -0.0067(16) 0.6851(19) 0.20(3) Uani 0.50 1 d PU
O99 O 0.685(3) 0.155(3) 0.416(3) 0.14(4) Uani 0.25 1 d PU
O100 O 0.563(3) 0.300(3) 0.304(3) 0.15(4) Uani 0.25 1 d PU
O101 O 0.666(3) -0.183(3) 0.695(3) 0.16(4) Uani 0.25 1 d PU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
O28 Nd1 O2 83.1(5) . .
O28 Nd1 O30 76.9(5) . .
O2 Nd1 O30 78.1(5) . .
O28 Nd1 O6 116.9(5) . .
O2 Nd1 O6 128.0(5) . .
O30 Nd1 O6 149.8(5) . .
O28 Nd1 O61 141.1(5) . .
O2 Nd1 O61 113.8(5) . .
O30 Nd1 O61 73.3(6) . .
O6 Nd1 O61 81.1(6) . .
O28 Nd1 O60 76.8(5) . .
O2 Nd1 O60 157.7(5) . .
O30 Nd1 O60 87.8(5) . .
O6 Nd1 O60 71.1(5) . .
O61 Nd1 O60 77.6(5) . .
O28 Nd1 O1 141.6(5) . .
O2 Nd1 O1 62.0(5) . .
O30 Nd1 O1 108.5(5) . .
O6 Nd1 O1 78.1(5) . .
O61 Nd1 O1 72.8(5) . .
O60 Nd1 O1 140.0(5) . .
O28 Nd1 N3 77.5(6) . .
O2 Nd1 N3 72.7(5) . .
O30 Nd1 N3 142.9(6) . .
O6 Nd1 N3 66.9(6) . .
O61 Nd1 N3 139.8(6) . .
O60 Nd1 N3 111.8(5) . .
O1 Nd1 N3 77.2(6) . .
O28 Nd1 Cd12 110.5(4) . .
O2 Nd1 Cd12 163.4(4) . .
O30 Nd1 Cd12 113.5(4) . .
O6 Nd1 Cd12 37.8(4) . .
O61 Nd1 Cd12 61.6(4) . .
O60 Nd1 Cd12 38.8(4) . .
O1 Nd1 Cd12 102.1(3) . .
N3 Nd1 Cd12 100.4(4) . .
O68 Nd2 O39 76.1(6) . .
O68 Nd2 O10 82.2(5) . .
O39 Nd2 O10 78.2(5) . .
O68 Nd2 O7 118.3(5) . .
O39 Nd2 O7 148.1(6) . .
O10 Nd2 O7 129.5(5) . .
O68 Nd2 O34 79.5(5) . .
O39 Nd2 O34 86.7(5) . .
O10 Nd2 O34 158.5(5) . .
O7 Nd2 O34 70.0(5) . .
O68 Nd2 O38 142.3(5) . .
O39 Nd2 O38 73.1(6) . .
O10 Nd2 O38 111.6(5) . .
O7 Nd2 O38 80.7(5) . .
O34 Nd2 O38 77.6(5) . .
O68 Nd2 N4 77.8(5) . .
O39 Nd2 N4 143.0(6) . .
O10 Nd2 N4 72.8(5) . .
O7 Nd2 N4 68.4(5) . .
O34 Nd2 N4 113.6(5) . .
O38 Nd2 N4 139.2(5) . .
O68 Nd2 O9 141.1(5) . .
O39 Nd2 O9 110.4(5) . .
O10 Nd2 O9 62.9(5) . .
O7 Nd2 O9 77.1(5) . .
O34 Nd2 O9 137.8(5) . .
O38 Nd2 O9 71.6(5) . .
N4 Nd2 O9 75.9(5) . .
O68 Nd2 Cd3 111.3(4) . .
O39 Nd2 Cd3 112.6(4) . .
O10 Nd2 Cd3 164.1(3) . .
O7 Nd2 Cd3 37.0(4) . .
O34 Nd2 Cd3 37.4(3) . .
O38 Nd2 Cd3 63.2(4) . .
N4 Nd2 Cd3 101.0(4) . .
O9 Nd2 Cd3 101.6(3) . .
O23 Nd3 O47 77.4(6) . .
O23 Nd3 O25 81.7(5) . .
O47 Nd3 O25 76.2(6) . .
O23 Nd3 O18 128.8(6) . .
O47 Nd3 O18 147.8(6) . .
O25 Nd3 O18 121.1(6) . .
O23 Nd3 O46 115.1(6) . .
O47 Nd3 O46 72.3(6) . .
O25 Nd3 O46 139.2(6) . .
O18 Nd3 O46 78.6(6) . .
O23 Nd3 O44 157.0(5) . .
O47 Nd3 O44 88.7(6) . .
O25 Nd3 O44 77.2(5) . .
O18 Nd3 O44 71.3(5) . .
O46 Nd3 O44 76.9(6) . .
O23 Nd3 N9 73.0(6) . .
O47 Nd3 N9 143.3(6) . .
O25 Nd3 N9 78.4(6) . .
O18 Nd3 N9 68.9(6) . .
O46 Nd3 N9 140.8(6) . .
O44 Nd3 N9 111.0(6) . .
O23 Nd3 O24 62.4(5) . .
O47 Nd3 O24 108.5(6) . .
O25 Nd3 O24 140.7(5) . .
O18 Nd3 O24 76.1(5) . .
O46 Nd3 O24 75.1(6) . .
O44 Nd3 O24 140.4(5) . .
N9 Nd3 O24 76.3(6) . .
O23 Nd3 Cd6 164.1(4) . .
O47 Nd3 Cd6 113.9(4) . .
O25 Nd3 Cd6 111.2(4) . .
O18 Nd3 Cd6 36.8(4) . .
O46 Nd3 Cd6 61.5(5) . .
O44 Nd3 Cd6 38.7(3) . .
N9 Nd3 Cd6 99.8(4) . .
O24 Nd3 Cd6 102.4(4) . .
O69 Nd4 O15 83.0(5) . .
O69 Nd4 O57 75.3(6) . .
O15 Nd4 O57 77.8(5) . .
O69 Nd4 O19 117.5(5) . .
O15 Nd4 O19 130.3(5) . .
O57 Nd4 O19 148.3(5) . .
O69 Nd4 O54 77.0(5) . .
O15 Nd4 O54 157.2(5) . .
O57 Nd4 O54 86.5(5) . .
O19 Nd4 O54 70.0(5) . .
O69 Nd4 O55 141.8(6) . .
O15 Nd4 O55 111.1(6) . .
O57 Nd4 O55 73.5(6) . .
O19 Nd4 O55 81.2(5) . .
O54 Nd4 O55 79.5(6) . .
O69 Nd4 O16 142.9(5) . .
O15 Nd4 O16 63.8(5) . .
O57 Nd4 O16 110.6(6) . .
O19 Nd4 O16 77.4(5) . .
O54 Nd4 O16 138.4(5) . .
O55 Nd4 O16 70.4(6) . .
O69 Nd4 N10 78.0(6) . .
O15 Nd4 N10 72.5(6) . .
O57 Nd4 N10 141.9(6) . .
O19 Nd4 N10 69.2(6) . .
O54 Nd4 N10 113.2(6) . .
O55 Nd4 N10 139.6(6) . .
O16 Nd4 N10 76.7(6) . .
O69 Nd4 Cd9 110.4(4) . .
O15 Nd4 Cd9 164.5(3) . .
O57 Nd4 Cd9 112.5(4) . .
O19 Nd4 Cd9 36.9(3) . .
O54 Nd4 Cd9 38.3(4) . .
O55 Nd4 Cd9 63.4(4) . .
O16 Nd4 Cd9 101.0(4) . .
N10 Nd4 Cd9 102.0(4) . .
O29 Cd1 O2 108.3(5) . .
O29 Cd1 N1 173.3(6) . .
O2 Cd1 N1 77.4(6) . .
O29 Cd1 O27 93.0(6) . .
O2 Cd1 O27 96.5(5) . .
N1 Cd1 O27 89.7(6) . .
O29 Cd1 O31 84.8(6) . .
O2 Cd1 O31 84.7(5) . .
N1 Cd1 O31 92.5(6) . .
O27 Cd1 O31 177.7(5) . .
O29 Cd1 O33 87.7(5) . .
O2 Cd1 O33 160.8(5) . .
N1 Cd1 O33 86.0(6) . .
O27 Cd1 O33 92.9(5) . .
O31 Cd1 O33 86.5(5) . .
O3 Cd2 O35 104.6(8) . .
O3 Cd2 O37 74.9(7) . .
O35 Cd2 O37 113.3(7) . .
O3 Cd2 O32 146.3(7) . .
O35 Cd2 O32 97.8(7) . .
O37 Cd2 O32 118.6(7) . .
O3 Cd2 O31 95.1(6) . .
O35 Cd2 O31 151.6(7) . .
O37 Cd2 O31 91.3(6) . .
O32 Cd2 O31 56.2(5) . .
O3 Cd2 O4 68.1(7) . .
O35 Cd2 O4 80.6(8) . .
O37 Cd2 O4 142.8(7) . .
O32 Cd2 O4 91.6(7) . .
O31 Cd2 O4 88.1(6) . .
O3 Cd2 O36 132.2(7) . .
O35 Cd2 O36 52.0(8) . .
O37 Cd2 O36 79.0(7) . .
O32 Cd2 O36 81.5(7) . .
O31 Cd2 O36 125.1(7) . .
O4 Cd2 O36 130.0(7) . .
O3 Cd2 C152 122.0(7) . .
O35 Cd2 C152 125.7(8) . .
O37 Cd2 C152 105.0(7) . .
O32 Cd2 C152 28.3(6) . .
O31 Cd2 C152 28.1(6) . .
O4 Cd2 C152 91.5(7) . .
O36 Cd2 C152 103.0(8) . .
O3 Cd2 C156 122.1(8) . .
O35 Cd2 C156 27.0(8) . .
O37 Cd2 C156 96.5(8) . .
O32 Cd2 C156 88.5(8) . .
O31 Cd2 C156 142.7(7) . .
O4 Cd2 C156 106.2(8) . .
O36 Cd2 C156 25.0(7) . .
C152 Cd2 C156 115.5(8) . .
O3 Cd3 N2 85.3(7) . .
O3 Cd3 O37 74.7(6) . .
N2 Cd3 O37 159.7(7) . .
O3 Cd3 O7 148.6(6) . .
N2 Cd3 O7 96.5(6) . .
O37 Cd3 O7 99.0(6) . .
O3 Cd3 O34 136.0(6) . .
N2 Cd3 O34 108.2(6) . .
O37 Cd3 O34 88.9(5) . .
O7 Cd3 O34 73.2(5) . .
O3 Cd3 O8 82.7(6) . .
N2 Cd3 O8 89.9(7) . .
O37 Cd3 O8 84.5(5) . .
O7 Cd3 O8 66.1(5) . .
O34 Cd3 O8 137.0(5) . .
O3 Cd3 O33 86.1(6) . .
N2 Cd3 O33 103.6(6) . .
O37 Cd3 O33 78.5(5) . .
O7 Cd3 O33 123.3(5) . .
O34 Cd3 O33 50.2(5) . .
O8 Cd3 O33 161.6(5) . .
O3 Cd3 Nd2 155.3(5) . .
N2 Cd3 Nd2 119.4(5) . .
O37 Cd3 Nd2 80.7(4) . .
O7 Cd3 Nd2 38.3(4) . .
O34 Cd3 Nd2 39.6(4) . .
O8 Cd3 Nd2 97.5(3) . .
O33 Cd3 Nd2 86.7(3) . .
O40 Cd4 O10 108.7(6) . .
O40 Cd4 O67 94.3(5) . .
O10 Cd4 O67 94.8(5) . .
O40 Cd4 O43 89.1(6) . .
O10 Cd4 O43 159.9(5) . .
O67 Cd4 O43 93.0(5) . .
O40 Cd4 O41 83.9(6) . .
O10 Cd4 O41 83.9(5) . .
O67 Cd4 O41 177.2(5) . .
O43 Cd4 O41 89.1(5) . .
O40 Cd4 N5 172.3(6) . .
O10 Cd4 N5 78.0(6) . .
O67 Cd4 N5 88.6(6) . .
O43 Cd4 N5 83.7(6) . .
O41 Cd4 N5 93.5(6) . .
O14 Cd5 O42 145.5(7) . .
O14 Cd5 O45 74.5(6) . .
O42 Cd5 O45 117.6(8) . .
O14 Cd5 O41 95.2(6) . .
O42 Cd5 O41 57.0(7) . .
O45 Cd5 O41 84.5(6) . .
O14 Cd5 O13 66.0(7) . .
O42 Cd5 O13 93.6(8) . .
O45 Cd5 O13 140.2(7) . .
O41 Cd5 O13 93.9(6) . .
O14 Cd5 O71 130.8(7) . .
O42 Cd5 O71 83.6(9) . .
O45 Cd5 O71 85.4(8) . .
O41 Cd5 O71 127.5(8) . .
O13 Cd5 O71 124.4(8) . .
N7 Cd6 O45 160.2(7) . .
N7 Cd6 O14 84.3(7) . .
O45 Cd6 O14 76.1(7) . .
N7 Cd6 O18 97.8(6) . .
O45 Cd6 O18 97.0(6) . .
O14 Cd6 O18 146.3(6) . .
N7 Cd6 O44 105.7(6) . .
O45 Cd6 O44 91.0(6) . .
O14 Cd6 O44 138.6(6) . .
O18 Cd6 O44 73.3(5) . .
N7 Cd6 O17 90.6(6) . .
O45 Cd6 O17 83.8(6) . .
O14 Cd6 O17 81.1(6) . .
O18 Cd6 O17 65.4(6) . .
O44 Cd6 O17 137.2(6) . .
N7 Cd6 O43 102.9(6) . .
O45 Cd6 O43 79.3(5) . .
O14 Cd6 O43 87.6(5) . .
O18 Cd6 O43 124.0(5) . .
O44 Cd6 O43 51.1(5) . .
O17 Cd6 O43 161.5(5) . .
N7 Cd6 Nd3 118.3(5) . .
O45 Cd6 Nd3 81.3(5) . .
O14 Cd6 Nd3 157.4(5) . .
O18 Cd6 Nd3 37.5(4) . .
O44 Cd6 Nd3 40.2(4) . .
O17 Cd6 Nd3 97.2(4) . .
O43 Cd6 Nd3 87.6(3) . .
O48 Cd7 O23 105.8(6) . .
O48 Cd7 O26 92.9(5) . .
O23 Cd7 O26 95.3(6) . .
O48 Cd7 O53 90.8(6) . .
O23 Cd7 O53 161.1(5) . .
O26 Cd7 O53 92.7(5) . .
O48 Cd7 N12 173.9(6) . .
O23 Cd7 N12 79.5(6) . .
O26 Cd7 N12 89.5(6) . .
O53 Cd7 N12 83.5(6) . .
O48 Cd7 O49 86.2(6) . .
O23 Cd7 O49 86.1(6) . .
O26 Cd7 O49 178.5(6) . .
O53 Cd7 O49 86.1(5) . .
N12 Cd7 O49 91.2(6) . .
O56 Cd8 O50 112.4(7) . .
O56 Cd8 O22 74.9(6) . .
O50 Cd8 O22 142.6(7) . .
O56 Cd8 O52 126.4(8) . .
O50 Cd8 O52 96.0(8) . .
O22 Cd8 O52 108.8(8) . .
O56 Cd8 O49 86.7(6) . .
O50 Cd8 O49 55.5(6) . .
O22 Cd8 O49 89.9(6) . .
O52 Cd8 O49 144.7(8) . .
O56 Cd8 O21 142.1(6) . .
O50 Cd8 O21 93.8(7) . .
O22 Cd8 O21 67.8(6) . .
O52 Cd8 O21 74.3(8) . .
O49 Cd8 O21 86.3(6) . .
O56 Cd8 O51 80.5(7) . .
O50 Cd8 O51 91.7(8) . .
O22 Cd8 O51 125.5(7) . .
O52 Cd8 O51 53.2(8) . .
O49 Cd8 O51 136.6(7) . .
O21 Cd8 O51 127.5(7) . .
O56 Cd8 C170 101.1(7) . .
O50 Cd8 C170 27.4(6) . .
O22 Cd8 C170 116.9(7) . .
O52 Cd8 C170 120.8(8) . .
O49 Cd8 C170 28.1(6) . .
O21 Cd8 C170 89.7(6) . .
O51 Cd8 C170 115.2(8) . .
O56 Cd8 C174 103.1(9) . .
O50 Cd8 C174 93.1(9) . .
O22 Cd8 C174 121.8(8) . .
O52 Cd8 C174 28.1(8) . .
O49 Cd8 C174 148.1(8) . .
O21 Cd8 C174 102.4(9) . .
O51 Cd8 C174 25.1(8) . .
C170 Cd8 C174 120.3(9) . .
O22 Cd9 N11 82.5(7) . .
O22 Cd9 O19 148.1(6) . .
N11 Cd9 O19 95.3(6) . .
O22 Cd9 O56 76.4(6) . .
N11 Cd9 O56 158.0(7) . .
O19 Cd9 O56 99.5(6) . .
O22 Cd9 O54 138.3(6) . .
N11 Cd9 O54 110.1(6) . .
O19 Cd9 O54 72.3(5) . .
O56 Cd9 O54 90.0(6) . .
O22 Cd9 O20 82.4(6) . .
N11 Cd9 O20 85.8(6) . .
O19 Cd9 O20 65.8(5) . .
O56 Cd9 O20 85.6(6) . .
O54 Cd9 O20 136.4(5) . .
O22 Cd9 O53 86.2(6) . .
N11 Cd9 O53 104.4(6) . .
O19 Cd9 O53 124.7(5) . .
O56 Cd9 O53 80.3(5) . .
O54 Cd9 O53 52.5(5) . .
O20 Cd9 O53 163.6(5) . .
O22 Cd9 Nd4 157.0(5) . .
N11 Cd9 Nd4 120.5(5) . .
O19 Cd9 Nd4 38.3(3) . .
O56 Cd9 Nd4 80.6(5) . .
O54 Cd9 Nd4 39.4(4) . .
O20 Cd9 Nd4 97.2(4) . .
O53 Cd9 Nd4 88.7(3) . .
O58 Cd10 O15 108.5(6) . .
O58 Cd10 O70 96.0(6) . .
O15 Cd10 O70 94.7(5) . .
O58 Cd10 O59 87.9(6) . .
O15 Cd10 O59 162.4(5) . .
O70 Cd10 O59 89.9(5) . .
O58 Cd10 N8 172.1(6) . .
O15 Cd10 N8 78.2(5) . .
O70 Cd10 N8 87.5(6) . .
O59 Cd10 N8 85.0(5) . .
O58 Cd10 O64 83.0(6) . .
O15 Cd10 O64 85.6(5) . .
O70 Cd10 O64 179.0(6) . .
O59 Cd10 O64 90.2(5) . .
N8 Cd10 O64 93.4(6) . .
O11 Cd11 O65 98.4(6) . .
O11 Cd11 O63 145.4(6) . .
O65 Cd11 O63 102.5(6) . .
O11 Cd11 O62 75.4(6) . .
O65 Cd11 O62 119.9(6) . .
O63 Cd11 O62 115.8(6) . .
O11 Cd11 O64 93.6(5) . .
O65 Cd11 O64 152.6(6) . .
O63 Cd11 O64 56.7(5) . .
O62 Cd11 O64 86.9(5) . .
O11 Cd11 O66 126.4(6) . .
O65 Cd11 O66 55.0(6) . .
O63 Cd11 O66 88.2(6) . .
O62 Cd11 O66 80.8(6) . .
O64 Cd11 O66 132.4(6) . .
O11 Cd11 O12 66.8(5) . .
O65 Cd11 O12 76.8(6) . .
O63 Cd11 O12 91.4(6) . .
O62 Cd11 O12 140.8(6) . .
O64 Cd11 O12 85.5(5) . .
O66 Cd11 O12 130.4(6) . .
O11 Cd11 C178 119.4(7) . .
O65 Cd11 C178 128.8(7) . .
O63 Cd11 C178 28.8(6) . .
O62 Cd11 C178 103.1(7) . .
O64 Cd11 C178 27.9(6) . .
O66 Cd11 C178 112.4(7) . .
O12 Cd11 C178 87.3(6) . .
O11 Cd11 C182 113.8(7) . .
O65 Cd11 C182 27.2(6) . .
O63 Cd11 C182 96.8(6) . .
O62 Cd11 C182 100.7(6) . .
O64 Cd11 C182 152.6(6) . .
O66 Cd11 C182 27.8(6) . .
O12 Cd11 C182 103.6(7) . .
C178 Cd11 C182 125.5(7) . .
O62 Cd12 O11 75.4(6) . .
O62 Cd12 N6 159.9(6) . .
O11 Cd12 N6 84.6(6) . .
O62 Cd12 O6 100.1(6) . .
O11 Cd12 O6 148.2(5) . .
N6 Cd12 O6 95.7(6) . .
O62 Cd12 O60 89.1(6) . .
O11 Cd12 O60 137.7(5) . .
N6 Cd12 O60 107.6(6) . .
O6 Cd12 O60 72.5(6) . .
O62 Cd12 O5 87.8(5) . .
O11 Cd12 O5 82.4(5) . .
N6 Cd12 O5 87.3(6) . .
O6 Cd12 O5 65.8(5) . .
O60 Cd12 O5 136.9(5) . .
O62 Cd12 Nd1 80.2(4) . .
O11 Cd12 Nd1 155.6(4) . .
N6 Cd12 Nd1 119.8(4) . .
O6 Cd12 Nd1 38.6(4) . .
O60 Cd12 Nd1 39.6(4) . .
O5 Cd12 Nd1 97.7(4) . .
C8 N1 C9 116.0(19) . .
C8 N1 Cd1 125.9(16) . .
C9 N1 Cd1 118.0(14) . .
C15 N2 C14 120(2) . .
C15 N2 Cd3 123.3(17) . .
C14 N2 Cd3 116.9(16) . .
C30 N3 C31 113.1(19) . .
C30 N3 Nd1 124.3(15) . .
C31 N3 Nd1 121.2(15) . .
C37 N4 C36 114(2) . .
C37 N4 Nd2 127.4(17) . .
C36 N4 Nd2 118.2(14) . .
C52 N5 C53 121(2) . .
C52 N5 Cd4 122.8(17) . .
C53 N5 Cd4 115.9(15) . .
C59 N6 C58 117(2) . .
C59 N6 Cd12 124.6(17) . .
C58 N6 Cd12 117.4(14) . .
C74 N7 C75 113(2) . .
C74 N7 Cd6 127.3(17) . .
C75 N7 Cd6 119.1(14) . .
C81 N8 C80 114.6(19) . .
C81 N8 Cd10 123.8(15) . .
C80 N8 Cd10 121.1(13) . .
C96 N9 C97 113(2) . .
C96 N9 Nd3 125.6(17) . .
C97 N9 Nd3 119.8(15) . .
C103 N10 C102 117(2) . .
C103 N10 Nd4 124.4(16) . .
C102 N10 Nd4 118.0(14) . .
C118 N11 C119 118(2) . .
C118 N11 Cd9 125.4(15) . .
C119 N11 Cd9 116.6(16) . .
C125 N12 C124 115(2) . .
C125 N12 Cd7 122.7(16) . .
C124 N12 Cd7 121.5(15) . .
C2 O1 C1 117.3(17) . .
C2 O1 Nd1 112.7(12) . .
C1 O1 Nd1 126.8(13) . .
C7 O2 Cd1 122.2(13) . .
C7 O2 Nd1 123.8(14) . .
Cd1 O2 Nd1 114.0(6) . .
C21 O3 Cd3 128.7(15) . .
C21 O3 Cd2 123.9(15) . .
Cd3 O3 Cd2 107.4(8) . .
C20 O4 C22 111(2) . .
C20 O4 Cd2 114.4(17) . .
C22 O4 Cd2 130.2(18) . .
C24 O5 C23 114.7(19) . .
C24 O5 Cd12 116.8(14) . .
C23 O5 Cd12 127.4(15) . .
C29 O6 Cd12 117.6(13) . .
C29 O6 Nd1 133.5(13) . .
Cd12 O6 Nd1 103.6(6) . .
C43 O7 Cd3 123.2(14) . .
C43 O7 Nd2 129.0(14) . .
Cd3 O7 Nd2 104.7(5) . .
C42 O8 C44 115.7(18) . .
C42 O8 Cd3 112.6(13) . .
C44 O8 Cd3 129.7(14) . .
C45 O9 C46 115.9(17) . .
C45 O9 Nd2 129.0(14) . .
C46 O9 Nd2 114.6(11) . .
C51 O10 Cd4 120.6(13) . .
C51 O10 Nd2 125.0(12) . .
Cd4 O10 Nd2 114.4(6) . .
C65 O11 Cd11 123.2(14) . .
C65 O11 Cd12 131.0(15) . .
Cd11 O11 Cd12 105.7(6) . .
C64 O12 C66 124.1(16) . .
C64 O12 Cd11 114.0(13) . .
C66 O12 Cd11 113.9(13) . .
C68 O13 C67 115(2) . .
C68 O13 Cd5 118.3(15) . .
C67 O13 Cd5 122.6(16) . .
C73 O14 Cd5 125.6(15) . .
C73 O14 Cd6 127.9(15) . .
Cd5 O14 Cd6 105.9(8) . .
C87 O15 Cd10 124.4(13) . .
C87 O15 Nd4 120.6(13) . .
Cd10 O15 Nd4 115.0(6) . .
C86 O16 C88 120.1(18) . .
C86 O16 Nd4 111.6(13) . .
C88 O16 Nd4 127.8(14) . .
C90 O17 C89 119(2) . .
C90 O17 Cd6 114.5(15) . .
C89 O17 Cd6 124.6(16) . .
C95 O18 Cd6 121.0(15) . .
C95 O18 Nd3 130.9(15) . .
Cd6 O18 Nd3 105.8(6) . .
C109 O19 Cd9 123.5(12) . .
C109 O19 Nd4 127.1(12) . .
Cd9 O19 Nd4 104.7(5) . .
C108 O20 C110 116.0(17) . .
C108 O20 Cd9 116.0(13) . .
C110 O20 Cd9 125.2(14) . .
C112 O21 C111 120(2) . .
C112 O21 Cd8 114.6(15) . .
C111 O21 Cd8 121.7(16) . .
C117 O22 Cd9 136.1(15) . .
C117 O22 Cd8 118.1(14) . .
Cd9 O22 Cd8 105.2(8) . .
C131 O23 Cd7 118.6(13) . .
C131 O23 Nd3 124.6(14) . .
Cd7 O23 Nd3 116.4(7) . .
C130 O24 C132 118(2) . .
C130 O24 Nd3 114.3(15) . .
C132 O24 Nd3 126.7(14) . .
C140 O25 Nd3 148.8(14) . .
C140 O26 Cd7 127.1(12) . .
C148 O27 Cd1 123.5(12) . .
C148 O28 Nd1 147.2(14) . .
C150 O29 Cd1 110.8(14) . .
C150 O30 Nd1 168.6(16) . .
C152 O31 Cd1 134.2(15) . .
C152 O31 Cd2 91.1(14) . .
Cd1 O31 Cd2 134.3(6) . .
C152 O32 Cd2 94.2(14) . .
C154 O33 Cd1 128.2(14) . .
C154 O33 Cd3 90.6(13) . .
Cd1 O33 Cd3 138.4(6) . .
C154 O34 Cd3 104.8(13) . .
C154 O34 Nd2 140.4(14) . .
Cd3 O34 Nd2 103.0(6) . .
C156 O35 Cd2 99.0(17) . .
C156 O36 Cd2 81(2) . .
C158 O37 Cd2 137.4(15) . .
C158 O37 Cd3 118.6(13) . .
Cd2 O37 Cd3 103.0(7) . .
C158 O38 Nd2 138.3(16) . .
C160 O39 Nd2 168.4(18) . .
C160 O40 Cd4 113.7(16) . .
C162 O41 Cd4 134.4(18) . .
C162 O41 Cd5 91.4(17) . .
Cd4 O41 Cd5 134.0(7) . .
C162 O42 Cd5 97.8(19) . .
C164 O43 Cd4 130.6(13) . .
C164 O43 Cd6 87.9(12) . .
Cd4 O43 Cd6 136.8(6) . .
C164 O44 Cd6 101.5(12) . .
C164 O44 Nd3 142.0(14) . .
Cd6 O44 Nd3 101.1(6) . .
C166 O45 Cd6 122.1(17) . .
C166 O45 Cd5 133.8(17) . .
Cd6 O45 Cd5 103.5(7) . .
C166 O46 Nd3 145.8(18) . .
C168 O47 Nd3 168.4(17) . .
C168 O48 Cd7 113.2(16) . .
C170 O49 Cd8 90.8(13) . .
C170 O49 Cd7 130.6(15) . .
Cd8 O49 Cd7 138.3(7) . .
C170 O50 Cd8 96.7(15) . .
C174 O51 Cd8 91(2) . .
C174 O52 Cd8 93(2) . .
C172 O53 Cd7 129.8(15) . .
C172 O53 Cd9 87.0(15) . .
Cd7 O53 Cd9 138.6(7) . .
C172 O54 Cd9 100.8(15) . .
C172 O54 Nd4 143.4(16) . .
Cd9 O54 Nd4 102.2(6) . .
C186 O55 Nd4 142.4(17) . .
C186 O56 Cd8 134.3(16) . .
C186 O56 Cd9 122.2(15) . .
Cd8 O56 Cd9 103.4(7) . .
C176 O57 Nd4 164.0(17) . .
C176 O58 Cd10 111.3(17) . .
C180 O59 Cd10 134.3(14) . .
C180 O60 Cd12 98.3(13) . .
C180 O60 Nd1 145.2(15) . .
Cd12 O60 Nd1 101.5(6) . .
C184 O61 Nd1 144.2(15) . .
C184 O62 Cd12 123.9(15) . .
C184 O62 Cd11 132.8(16) . .
Cd12 O62 Cd11 103.3(7) . .
C178 O63 Cd11 94.0(13) . .
C178 O64 Cd10 136.0(15) . .
C178 O64 Cd11 90.3(14) . .
Cd10 O64 Cd11 133.7(7) . .
C182 O65 Cd11 96.4(15) . .
C182 O66 Cd11 86.7(14) . .
C133 O67 Cd4 129.0(14) . .
C133 O68 Nd2 145.4(15) . .
C141 O69 Nd4 146.9(14) . .
C141 O70 Cd10 128.8(13) . .
Cd5 O71 H71A 106.2 . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C3 126(2) . .
O1 C2 C7 111.6(18) . .
C3 C2 C7 123(2) . .
C4 C3 C2 120(2) . .
C4 C3 H3A 120.0 . .
C2 C3 H3A 120.0 . .
C3 C4 C5 122(3) . .
C3 C4 H4A 119.0 . .
C5 C4 H4A 119.0 . .
C6 C5 C4 118(2) . .
C6 C5 H5A 121.1 . .
C4 C5 H5A 121.1 . .
C5 C6 C7 124.0(19) . .
C5 C6 C8 120.3(19) . .
C7 C6 C8 114.6(19) . .
O2 C7 C2 117.0(17) . .
O2 C7 C6 129(2) . .
C2 C7 C6 112.2(18) . .
N1 C8 C6 133(2) . .
N1 C8 H8A 113.7 . .
C6 C8 H8A 113.7 . .
C10 C9 N1 106.4(16) . .
C10 C9 H9A 110.5 . .
N1 C9 H9A 110.5 . .
C10 C9 H9B 110.5 . .
N1 C9 H9B 110.5 . .
H9A C9 H9B 108.6 . .
C11 C10 C9 106.2(15) . .
C11 C10 H10A 110.5 . .
C9 C10 H10A 110.5 . .
C11 C10 H10B 110.5 . .
C9 C10 H10B 110.5 . .
H10A C10 H10B 108.7 . .
C10 C11 C12 109.5(16) . .
C10 C11 H11A 109.8 . .
C12 C11 H11A 109.8 . .
C10 C11 H11B 109.8 . .
C12 C11 H11B 109.8 . .
H11A C11 H11B 108.2 . .
C11 C12 C13 106.1(17) . 7_546
C11 C12 H12A 110.5 . .
C13 C12 H12A 110.5 7_546 .
C11 C12 H12B 110.5 . .
C13 C12 H12B 110.5 7_546 .
H12A C12 H12B 108.7 . .
C14 C13 C12 111(2) . 7_546
C14 C13 H13B 109.5 . .
C12 C13 H13B 109.5 7_546 .
C14 C13 H13C 109.5 . .
C12 C13 H13C 109.5 7_546 .
H13B C13 H13C 108.1 . .
C13 C14 N2 108(2) . .
C13 C14 H14A 110.1 . .
N2 C14 H14A 110.1 . .
C13 C14 H14B 110.1 . .
N2 C14 H14B 110.1 . .
H14A C14 H14B 108.4 . .
N2 C15 C16 134(2) . .
N2 C15 H15A 113.0 . .
C16 C15 H15A 113.0 . .
C17 C16 C15 120(2) . .
C17 C16 C21 120(2) . .
C15 C16 C21 121(2) . .
C18 C17 C16 127(3) . .
C18 C17 H17A 116.5 . .
C16 C17 H17A 116.5 . .
C17 C18 C19 121(3) . .
C17 C18 H18A 119.6 . .
C19 C18 H18A 119.6 . .
C18 C19 C20 114(3) . .
C18 C19 H19A 123.1 . .
C20 C19 H19A 123.1 . .
O4 C20 C21 115(2) . .
O4 C20 C19 121(2) . .
C21 C20 C19 122(3) . .
O3 C21 C20 118(2) . .
O3 C21 C16 127(2) . .
C20 C21 C16 115(2) . .
O4 C22 H22A 109.5 . .
O4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O5 C23 H23A 109.5 . .
O5 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O5 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O5 C24 C25 126(2) . .
O5 C24 C29 112(2) . .
C25 C24 C29 121(2) . .
C24 C25 C26 123(2) . .
C24 C25 H25A 118.7 . .
C26 C25 H25A 118.7 . .
C27 C26 C25 118(2) . .
C27 C26 H26A 121.0 . .
C25 C26 H26A 121.0 . .
C26 C27 C28 118(2) . .
C26 C27 H27A 121.2 . .
C28 C27 H27A 121.2 . .
C29 C28 C27 123.2(17) . .
C29 C28 C30 124.7(19) . .
C27 C28 C30 112.1(18) . .
O6 C29 C24 125(2) . .
O6 C29 C28 117.7(19) . .
C24 C29 C28 117(2) . .
N3 C30 C28 126(2) . .
N3 C30 H30A 116.9 . .
C28 C30 H30A 116.9 . .
N3 C31 C32 105.2(18) . .
N3 C31 H31A 110.7 . .
C32 C31 H31A 110.7 . .
N3 C31 H31B 110.7 . .
C32 C31 H31B 110.7 . .
H31A C31 H31B 108.8 . .
C33 C32 C31 113(2) . .
C33 C32 H32A 109.0 . .
C31 C32 H32A 109.0 . .
C33 C32 H32B 109.0 . .
C31 C32 H32B 109.0 . .
H32A C32 H32B 107.8 . .
C34 C33 C32 111.3(18) . .
C34 C33 H33A 109.4 . .
C32 C33 H33A 109.4 . .
C34 C33 H33B 109.4 . .
C32 C33 H33B 109.4 . .
H33A C33 H33B 108.0 . .
C33 C34 C35 110.7(19) . .
C33 C34 H34A 109.5 . .
C35 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
C35 C34 H34B 109.5 . .
H34A C34 H34B 108.1 . .
C36 C35 C34 113.0(18) 7_546 .
C36 C35 H35B 109.0 7_546 .
C34 C35 H35B 109.0 . .
C36 C35 H35C 109.0 7_546 .
C34 C35 H35C 109.0 . .
H35B C35 H35C 107.8 . .
N4 C36 C35 106.0(17) . 7_546
N4 C36 H36B 110.5 . .
C35 C36 H36B 110.5 7_546 .
N4 C36 H36C 110.5 . .
C35 C36 H36C 110.5 7_546 .
H36B C36 H36C 108.7 . .
N4 C37 C38 124(2) . .
N4 C37 H37A 117.8 . .
C38 C37 H37A 117.8 . .
C43 C38 C39 118(2) . .
C43 C38 C37 123(2) . .
C39 C38 C37 118(2) . .
C38 C39 C40 123(2) . .
C38 C39 H39A 118.7 . .
C40 C39 H39A 118.7 . .
C41 C40 C39 120(2) . .
C41 C40 H40A 119.9 . .
C39 C40 H40A 119.9 . .
C40 C41 C42 116(3) . .
C40 C41 H41A 121.8 . .
C42 C41 H41A 121.8 . .
O8 C42 C41 120(2) . .
O8 C42 C43 116(2) . .
C41 C42 C43 124(2) . .
O7 C43 C38 124(2) . .
O7 C43 C42 117(2) . .
C38 C43 C42 119(2) . .
O8 C44 H44A 109.5 . .
O8 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O8 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O9 C45 H45A 109.5 . .
O9 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
O9 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C47 C46 O9 128(2) . .
C47 C46 C51 118(2) . .
O9 C46 C51 114.2(18) . .
C48 C47 C46 120(2) . .
C48 C47 H47A 120.1 . .
C46 C47 H47A 120.1 . .
C47 C48 C49 122(3) . .
C47 C48 H48A 119.0 . .
C49 C48 H48A 119.0 . .
C50 C49 C48 126(3) . .
C50 C49 H49A 117.0 . .
C48 C49 H49A 117.0 . .
C49 C50 C52 128(2) . .
C49 C50 C51 114(2) . .
C52 C50 C51 114.9(18) . .
O10 C51 C50 128.0(19) . .
O10 C51 C46 112.6(17) . .
C50 C51 C46 118(2) . .
N5 C52 C50 137(2) . .
N5 C52 H52A 111.6 . .
C50 C52 H52A 111.6 . .
N5 C53 C54 112.1(19) . .
N5 C53 H53A 109.2 . .
C54 C53 H53A 109.2 . .
N5 C53 H53B 109.2 . .
C54 C53 H53B 109.2 . .
H53A C53 H53B 107.9 . .
C53 C54 C55 113.2(19) . .
C53 C54 H54A 108.9 . .
C55 C54 H54A 108.9 . .
C53 C54 H54B 108.9 . .
C55 C54 H54B 108.9 . .
H54A C54 H54B 107.8 . .
C56 C55 C54 115.3(19) 7_546 .
C56 C55 H55B 108.4 7_546 .
C54 C55 H55B 108.4 . .
C56 C55 H55C 108.4 7_546 .
C54 C55 H55C 108.4 . .
H55B C55 H55C 107.5 . .
C55 C56 C57 111.8(19) 7_546 .
C55 C56 H56B 109.3 7_546 .
C57 C56 H56B 109.3 . .
C55 C56 H56C 109.3 7_546 .
C57 C56 H56C 109.3 . .
H56B C56 H56C 107.9 . .
C58 C57 C56 111.7(19) . .
C58 C57 H57A 109.3 . .
C56 C57 H57A 109.3 . .
C58 C57 H57B 109.3 . .
C56 C57 H57B 109.3 . .
H57A C57 H57B 107.9 . .
N6 C58 C57 107.6(19) . .
N6 C58 H58A 110.2 . .
C57 C58 H58A 110.2 . .
N6 C58 H58B 110.2 . .
C57 C58 H58B 110.2 . .
H58A C58 H58B 108.5 . .
N6 C59 C60 130(2) . .
N6 C59 H59A 115.1 . .
C60 C59 H59A 115.1 . .
C61 C60 C65 121(2) . .
C61 C60 C59 112.4(18) . .
C65 C60 C59 126.4(19) . .
C62 C61 C60 118.4(19) . .
C62 C61 H61A 120.8 . .
C60 C61 H61A 120.8 . .
C63 C62 C61 117.2(19) . .
C63 C62 H62A 121.4 . .
C61 C62 H62A 121.4 . .
C64 C63 C62 122(2) . .
C64 C63 H63A 119.2 . .
C62 C63 H63A 119.2 . .
C63 C64 C65 127(2) . .
C63 C64 O12 122.2(19) . .
C65 C64 O12 111(2) . .
O11 C65 C64 123(2) . .
O11 C65 C60 123(2) . .
C64 C65 C60 115(2) . .
O12 C66 H66A 109.5 . .
O12 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
O12 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
O13 C67 H67A 109.5 . .
O13 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
O13 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C69 C68 O13 129(2) . .
C69 C68 C73 123(3) . .
O13 C68 C73 108(2) . .
C70 C69 C68 121(4) . .
C70 C69 H69A 119.4 . .
C68 C69 H69A 119.4 . .
C71 C70 C69 121(5) . .
C71 C70 H70A 119.4 . .
C69 C70 H70A 119.4 . .
C70 C71 C72 123(4) . .
C70 C71 H71B 118.3 . .
C72 C71 H71B 118.3 . .
C73 C72 C74 123(2) . .
C73 C72 C71 118(2) . .
C74 C72 C71 119(3) . .
O14 C73 C72 127(2) . .
O14 C73 C68 120(2) . .
C72 C73 C68 113(2) . .
N7 C74 C72 130(3) . .
N7 C74 H74A 115.0 . .
C72 C74 H74A 115.0 . .
C76 C75 N7 112.5(19) . .
C76 C75 H75A 109.1 . .
N7 C75 H75A 109.1 . .
C76 C75 H75B 109.1 . .
N7 C75 H75B 109.1 . .
H75A C75 H75B 107.8 . .
C75 C76 C77 115.6(19) . .
C75 C76 H76A 108.4 . .
C77 C76 H76A 108.4 . .
C75 C76 H76B 108.4 . .
C77 C76 H76B 108.4 . .
H76A C76 H76B 107.4 . .
C76 C77 C78 115.7(18) . .
C76 C77 H77A 108.3 . .
C78 C77 H77A 108.3 . .
C76 C77 H77B 108.3 . .
C78 C77 H77B 108.3 . .
H77A C77 H77B 107.4 . .
C79 C78 C77 115.2(17) 7_546 .
C79 C78 H78B 108.5 7_546 .
C77 C78 H78B 108.5 . .
C79 C78 H78C 108.5 7_546 .
C77 C78 H78C 108.5 . .
H78B C78 H78C 107.5 . .
C78 C79 C80 111.3(17) 7_546 .
C78 C79 H79B 109.4 7_546 .
C80 C79 H79B 109.4 . .
C78 C79 H79C 109.4 7_546 .
C80 C79 H79C 109.4 . .
H79B C79 H79C 108.0 . .
N8 C80 C79 111.8(16) . .
N8 C80 H80A 109.3 . .
C79 C80 H80A 109.3 . .
N8 C80 H80B 109.3 . .
C79 C80 H80B 109.3 . .
H80A C80 H80B 107.9 . .
N8 C81 C82 127(2) . .
N8 C81 H81A 116.5 . .
C82 C81 H81A 116.5 . .
C83 C82 C81 117(2) . .
C83 C82 C87 120(2) . .
C81 C82 C87 124(2) . .
C82 C83 C84 124(2) . .
C82 C83 H83A 118.2 . .
C84 C83 H83A 118.2 . .
C85 C84 C83 118(2) . .
C85 C84 H84A 121.1 . .
C83 C84 H84A 121.1 . .
C84 C85 C86 118(3) . .
C84 C85 H85A 120.8 . .
C86 C85 H85A 120.8 . .
O16 C86 C85 124(2) . .
O16 C86 C87 113(2) . .
C85 C86 C87 123(2) . .
O15 C87 C86 118(2) . .
O15 C87 C82 125(2) . .
C86 C87 C82 117(2) . .
O16 C88 H88A 109.5 . .
O16 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
O16 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
O17 C89 H89A 109.5 . .
O17 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
O17 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
O17 C90 C91 126(2) . .
O17 C90 C95 115(2) . .
C91 C90 C95 119(2) . .
C90 C91 C92 123(3) . .
C90 C91 H91A 118.4 . .
C92 C91 H91A 118.4 . .
C91 C92 C93 117(3) . .
C91 C92 H92A 121.5 . .
C93 C92 H92A 121.5 . .
C94 C93 C92 122(3) . .
C94 C93 H93A 119.0 . .
C92 C93 H93A 119.0 . .
C93 C94 C96 122(3) . .
C93 C94 C95 119(3) . .
C96 C94 C95 118(2) . .
O18 C95 C90 119(2) . .
O18 C95 C94 121(2) . .
C90 C95 C94 119(3) . .
N9 C96 C94 132(2) . .
N9 C96 H96A 114.0 . .
C94 C96 H96A 114.0 . .
N9 C97 C98 106(2) . .
N9 C97 H97A 110.5 . .
C98 C97 H97A 110.5 . .
N9 C97 H97B 110.5 . .
C98 C97 H97B 110.5 . .
H97A C97 H97B 108.7 . .
C99 C98 C97 110(2) . .
C99 C98 H98A 109.6 . .
C97 C98 H98A 109.6 . .
C99 C98 H98B 109.6 . .
C97 C98 H98B 109.6 . .
H98A C98 H98B 108.1 . .
C98 C99 C100 108(2) . .
C98 C99 H99A 110.0 . .
C100 C99 H99A 110.0 . .
C98 C99 H99B 110.0 . .
C100 C99 H99B 110.0 . .
H99A C99 H99B 108.4 . .
C101 C100 C99 111(2) . .
C101 C100 H10C 109.5 . .
C99 C100 H10C 109.5 . .
C101 C100 H10D 109.5 . .
C99 C100 H10D 109.5 . .
H10C C100 H10D 108.1 . .
C102 C101 C100 111(2) 7_546 .
C102 C101 H10F 109.3 7_546 .
C100 C101 H10F 109.3 . .
C102 C101 H10G 109.3 7_546 .
C100 C101 H10G 109.3 . .
H10F C101 H10G 108.0 . .
N10 C102 C101 107.1(18) . 7_546
N10 C102 H10I 110.3 . .
C101 C102 H10I 110.3 7_546 .
N10 C102 H10J 110.3 . .
C101 C102 H10J 110.3 7_546 .
H10I C102 H10J 108.5 . .
N10 C103 C104 124(2) . .
N10 C103 H10K 117.9 . .
C104 C103 H10K 117.9 . .
C109 C104 C105 116(2) . .
C109 C104 C103 127(2) . .
C105 C104 C103 117(2) . .
C104 C105 C106 124(3) . .
C104 C105 H10L 118.2 . .
C106 C105 H10L 118.2 . .
C107 C106 C105 120(3) . .
C107 C106 H10M 120.2 . .
C105 C106 H10M 120.2 . .
C106 C107 C108 118(3) . .
C106 C107 H10N 120.9 . .
C108 C107 H10N 120.9 . .
O20 C108 C107 125.4(19) . .
O20 C108 C109 113(2) . .
C107 C108 C109 120(2) . .
C104 C109 O19 121.2(18) . .
C104 C109 C108 121(2) . .
O19 C109 C108 118(2) . .
O20 C110 H11C 109.5 . .
O20 C110 H11D 109.5 . .
H11C C110 H11D 109.5 . .
O20 C110 H11E 109.5 . .
H11C C110 H11E 109.5 . .
H11D C110 H11E 109.5 . .
O21 C111 H11F 109.5 . .
O21 C111 H11G 109.5 . .
H11F C111 H11G 109.5 . .
O21 C111 H11H 109.5 . .
H11F C111 H11H 109.5 . .
H11G C111 H11H 109.5 . .
O21 C112 C113 121(3) . .
O21 C112 C117 115(2) . .
C113 C112 C117 124(3) . .
C112 C113 C114 117(3) . .
C112 C113 H11I 121.3 . .
C114 C113 H11I 121.3 . .
C113 C114 C115 126(3) . .
C113 C114 H11J 117.2 . .
C115 C114 H11J 117.2 . .
C114 C115 C116 115(3) . .
C114 C115 H11K 122.5 . .
C116 C115 H11K 122.5 . .
C117 C116 C118 128(2) . .
C117 C116 C115 120(2) . .
C118 C116 C115 111(2) . .
O22 C117 C116 120(2) . .
O22 C117 C112 122(2) . .
C116 C117 C112 118(2) . .
N11 C118 C116 128(2) . .
N11 C118 H11M 116.2 . .
C116 C118 H11M 116.2 . .
N11 C119 C120 110(2) . .
N11 C119 H11N 109.7 . .
C120 C119 H11N 109.7 . .
N11 C119 H11O 109.7 . .
C120 C119 H11O 109.7 . .
H11N C119 H11O 108.2 . .
C119 C120 C121 113(2) . 7_546
C119 C120 H12E 109.0 . .
C121 C120 H12E 109.0 7_546 .
C119 C120 H12F 109.0 . .
C121 C120 H12F 109.0 7_546 .
H12E C120 H12F 107.8 . .
C122 C121 C120 108(2) . 7_546
C122 C121 H12H 110.2 . .
C120 C121 H12H 110.2 7_546 .
C122 C121 H12I 110.2 . .
C120 C121 H12I 110.2 7_546 .
H12H C121 H12I 108.5 . .
C123 C122 C121 112.8(18) . .
C123 C122 H12J 109.0 . .
C121 C122 H12J 109.0 . .
C123 C122 H12K 109.0 . .
C121 C122 H12K 109.0 . .
H12J C122 H12K 107.8 . .
C122 C123 C124 110.0(17) . .
C122 C123 H12L 109.7 . .
C124 C123 H12L 109.7 . .
C122 C123 H12M 109.7 . .
C124 C123 H12M 109.7 . .
H12L C123 H12M 108.2 . .
N12 C124 C123 108.9(17) . .
N12 C124 H12N 109.9 . .
C123 C124 H12N 109.9 . .
N12 C124 H12O 109.9 . .
C123 C124 H12O 109.9 . .
H12N C124 H12O 108.3 . .
N12 C125 C126 126(2) . .
N12 C125 H12P 117.1 . .
C126 C125 H12P 117.1 . .
C131 C126 C127 123(2) . .
C131 C126 C125 123.8(19) . .
C127 C126 C125 112(2) . .
C126 C127 C128 121(3) . .
C126 C127 H12Q 119.7 . .
C128 C127 H12Q 119.7 . .
C127 C128 C129 114(3) . .
C127 C128 H12R 123.1 . .
C129 C128 H12R 123.1 . .
C130 C129 C128 120(3) . .
C130 C129 H12S 120.1 . .
C128 C129 H12S 120.1 . .
O24 C130 C129 122(3) . .
O24 C130 C131 115(2) . .
C129 C130 C131 124(3) . .
C126 C131 O23 126.2(19) . .
C126 C131 C130 118(2) . .
O23 C131 C130 115(2) . .
O24 C132 H13D 109.5 . .
O24 C132 H13E 109.5 . .
H13D C132 H13E 109.5 . .
O24 C132 H13F 109.5 . .
H13D C132 H13F 109.5 . .
H13E C132 H13F 109.5 . .
O67 C133 O68 127(2) . .
O67 C133 C134 119(2) . .
O68 C133 C134 114(2) . .
C135 C134 C139 120(2) . .
C135 C134 C133 118(2) . .
C139 C134 C133 120(2) . .
C136 C135 C134 120(2) . .
C136 C135 H13G 119.8 . .
C134 C135 H13G 119.8 . .
C135 C136 C145 119(2) . 7_546
C135 C136 H13J 120.6 . .
C145 C136 H13J 120.6 7_546 .
C144 C137 C140 122(2) 7_546 .
C144 C137 C146 119(2) 7_546 7_546
C140 C137 C146 118(2) . 7_546
C145 C138 C139 118(2) 7_546 .
C145 C138 H13A 120.9 7_546 .
C139 C138 H13A 120.9 . .
C138 C139 C134 121(2) . .
C138 C139 H13Q 119.5 . .
C134 C139 H13Q 119.5 . .
O25 C140 O26 124.9(17) . .
O25 C140 C137 118(2) . .
O26 C140 C137 116.7(19) . .
O70 C141 O69 126.1(19) . .
O70 C141 C142 120.7(18) . .
O69 C141 C142 113.1(18) . .
C147 C142 C143 122(2) . .
C147 C142 C141 118(2) . .
C143 C142 C141 120.5(19) . .
C142 C143 C144 120(2) . .
C142 C143 H14C 119.8 . .
C144 C143 H14C 119.8 . .
C143 C144 C137 119(2) . 7_546
C143 C144 H14D 120.3 . .
C137 C144 H14D 120.3 7_546 .
C138 C145 C148 122(2) 7_546 .
C138 C145 C136 120.2(19) 7_546 7_546
C148 C145 C136 117(2) . 7_546
C147 C146 C137 117(2) . 7_546
C147 C146 H14G 121.4 . .
C137 C146 H14G 121.4 7_546 .
C142 C147 C146 120(2) . .
C142 C147 H14M 119.9 . .
C146 C147 H14M 119.9 . .
O28 C148 O27 128.9(17) . .
O28 C148 C145 117(2) . .
O27 C148 C145 115(2) . .
C150 C149 H14N 109.5 . .
C150 C149 H14O 109.5 . .
H14N C149 H14O 109.5 . .
C150 C149 H14P 109.5 . .
H14N C149 H14P 109.5 . .
H14O C149 H14P 109.5 . .
O30 C150 O29 125(2) . .
O30 C150 C149 115(2) . .
O29 C150 C149 120(2) . .
C152 C151 H15B 109.5 . .
C152 C151 H15C 109.5 . .
H15B C151 H15C 109.5 . .
C152 C151 H15D 109.5 . .
H15B C151 H15D 109.5 . .
H15C C151 H15D 109.5 . .
O31 C152 O32 118(2) . .
O31 C152 C151 127(2) . .
O32 C152 C151 115(2) . .
O31 C152 Cd2 60.8(12) . .
O32 C152 Cd2 57.5(12) . .
C151 C152 Cd2 171.8(19) . .
C154 C153 H15E 109.5 . .
C154 C153 H15F 109.5 . .
H15E C153 H15F 109.5 . .
C154 C153 H15G 109.5 . .
H15E C153 H15G 109.5 . .
H15F C153 H15G 109.5 . .
O33 C154 O34 114.3(19) . .
O33 C154 C153 123(2) . .
O34 C154 C153 123(2) . .
C156 C155 H15H 109.5 . .
C156 C155 H15I 109.5 . .
H15H C155 H15I 109.5 . .
C156 C155 H15J 109.5 . .
H15H C155 H15J 109.5 . .
H15I C155 H15J 109.5 . .
O36 C156 O35 128(3) . .
O36 C156 C155 112(3) . .
O35 C156 C155 120(3) . .
O36 C156 Cd2 73.9(18) . .
O35 C156 Cd2 54.0(14) . .
C155 C156 Cd2 173(2) . .
C158 C157 H15K 109.5 . .
C158 C157 H15L 109.5 . .
H15K C157 H15L 109.5 . .
C158 C157 H15M 109.5 . .
H15K C157 H15M 109.5 . .
H15L C157 H15M 109.5 . .
O38 C158 O37 129(2) . .
O38 C158 C157 120(2) . .
O37 C158 C157 112(2) . .
C160 C159 H15N 109.5 . .
C160 C159 H15O 109.5 . .
H15N C159 H15O 109.5 . .
C160 C159 H15P 109.5 . .
H15N C159 H15P 109.5 . .
H15O C159 H15P 109.5 . .
O39 C160 O40 120(3) . .
O39 C160 C159 120(3) . .
O40 C160 C159 119(3) . .
C162 C161 H16A 109.5 . .
C162 C161 H16B 109.5 . .
H16A C161 H16B 109.5 . .
C162 C161 H16C 109.5 . .
H16A C161 H16C 109.5 . .
H16B C161 H16C 109.5 . .
O41 C162 O42 114(3) . .
O41 C162 C161 116(3) . .
O42 C162 C161 131(3) . .
C164 C163 H16D 109.5 . .
C164 C163 H16E 109.5 . .
H16D C163 H16E 109.5 . .
C164 C163 H16F 109.5 . .
H16D C163 H16F 109.5 . .
H16E C163 H16F 109.5 . .
O43 C164 O44 119.4(19) . .
O43 C164 C163 123.3(18) . .
O44 C164 C163 117.3(19) . .
C166 C165 H16G 109.5 . .
C166 C165 H16H 109.5 . .
H16G C165 H16H 109.5 . .
C166 C165 H16I 109.5 . .
H16G C165 H16I 109.5 . .
H16H C165 H16I 109.5 . .
O46 C166 O45 122(3) . .
O46 C166 C165 116(3) . .
O45 C166 C165 121(3) . .
C168 C167 H16J 109.5 . .
C168 C167 H16K 109.5 . .
H16J C167 H16K 109.5 . .
C168 C167 H16L 109.5 . .
H16J C167 H16L 109.5 . .
H16K C167 H16L 109.5 . .
O48 C168 O47 123(3) . .
O48 C168 C167 120(2) . .
O47 C168 C167 116(2) . .
C170 C169 H16M 109.5 . .
C170 C169 H16N 109.5 . .
H16M C169 H16N 109.5 . .
C170 C169 H16O 109.5 . .
H16M C169 H16O 109.5 . .
H16N C169 H16O 109.5 . .
O50 C170 O49 117(2) . .
O50 C170 C169 125(2) . .
O49 C170 C169 118(2) . .
O50 C170 Cd8 55.9(13) . .
O49 C170 Cd8 61.0(12) . .
C169 C170 Cd8 175.8(17) . .
C172 C171 H17B 109.5 . .
C172 C171 H17C 109.5 . .
H17B C171 H17C 109.5 . .
C172 C171 H17D 109.5 . .
H17B C171 H17D 109.5 . .
H17C C171 H17D 109.5 . .
O54 C172 O53 120(2) . .
O54 C172 C171 121(2) . .
O53 C172 C171 120(2) . .
C174 C173 H17E 109.5 . .
C174 C173 H17F 109.5 . .
H17E C173 H17F 109.5 . .
C174 C173 H17G 109.5 . .
H17E C173 H17G 109.5 . .
H17F C173 H17G 109.5 . .
O51 C174 O52 122(3) . .
O51 C174 C173 120(3) . .
O52 C174 C173 118(3) . .
O51 C174 Cd8 64(2) . .
O52 C174 Cd8 58.5(17) . .
C173 C174 Cd8 176(3) . .
C176 C175 H17H 109.5 . .
C176 C175 H17I 109.5 . .
H17H C175 H17I 109.5 . .
C176 C175 H17J 109.5 . .
H17H C175 H17J 109.5 . .
H17I C175 H17J 109.5 . .
O57 C176 O58 124(2) . .
O57 C176 C175 115(2) . .
O58 C176 C175 119(2) . .
C178 C177 H17K 109.5 . .
C178 C177 H17L 109.5 . .
H17K C177 H17L 109.5 . .
C178 C177 H17M 109.5 . .
H17K C177 H17M 109.5 . .
H17L C177 H17M 109.5 . .
O64 C178 O63 119(2) . .
O64 C178 C177 124(2) . .
O63 C178 C177 116(2) . .
O64 C178 Cd11 61.8(12) . .
O63 C178 Cd11 57.3(11) . .
C177 C178 Cd11 168.0(19) . .
C180 C179 H17N 109.5 . .
C180 C179 H17O 109.5 . .
H17N C179 H17O 109.5 . .
C180 C179 H17P 109.5 . .
H17N C179 H17P 109.5 . .
H17O C179 H17P 109.5 . .
O59 C180 O60 125(2) . .
O59 C180 C179 117(2) . .
O60 C180 C179 117(2) . .
C182 C181 H18B 109.5 . .
C182 C181 H18C 109.5 . .
H18B C181 H18C 109.5 . .
C182 C181 H18D 109.5 . .
H18B C181 H18D 109.5 . .
H18C C181 H18D 109.5 . .
O65 C182 O66 122(2) . .
O65 C182 C181 122(2) . .
O66 C182 C181 115(2) . .
O65 C182 Cd11 56.4(12) . .
O66 C182 Cd11 65.4(13) . .
C181 C182 Cd11 172.7(17) . .
C184 C183 H18E 109.5 . .
C184 C183 H18F 109.5 . .
H18E C183 H18F 109.5 . .
C184 C183 H18G 109.5 . .
H18E C183 H18G 109.5 . .
H18F C183 H18G 109.5 . .
O62 C184 O61 125(2) . .
O62 C184 C183 123(2) . .
O61 C184 C183 111(2) . .
C186 C185 H18H 109.5 . .
C186 C185 H18I 109.5 . .
H18H C185 H18I 109.5 . .
C186 C185 H18J 109.5 . .
H18H C185 H18J 109.5 . .
H18I C185 H18J 109.5 . .
O56 C186 O55 126(2) . .
O56 C186 C185 116(2) . .
O55 C186 C185 117(3) . .
C187 O72 H72A 109.5 . .
O72 C187 H18K 109.5 . .
O72 C187 H18L 109.5 . .
H18K C187 H18L 109.5 . .
O72 C187 H18M 109.5 . .
H18K C187 H18M 109.5 . .
H18L C187 H18M 109.5 . .
C188 O73 H18P 109.5 . .
O73 C188 H18N 109.5 . .
O73 C188 H18O 109.5 . .
H18N C188 H18O 109.5 . .
O73 C188 H73A 109.5 . .
H18N C188 H73A 109.5 . .
H18O C188 H73A 109.5 . .
C189 O74 H74C 109.5 . .
O74 C189 H18Q 109.5 . .
O74 C189 H18R 109.5 . .
H18Q C189 H18R 109.5 . .
O74 C189 H18S 109.5 . .
H18Q C189 H18S 109.5 . .
H18R C189 H18S 109.5 . .
C190 O75 H75E 109.5 . .
O75 C190 H19B 109.4 . .
O75 C190 H19C 109.5 . .
H19B C190 H19C 109.5 . .
O75 C190 H19D 109.5 . .
H19B C190 H19D 109.5 . .
H19C C190 H19D 109.5 . .
C192 O77 H77C 109.5 . .
O77 C192 H19E 109.5 . .
O77 C192 H19F 109.5 . .
H19E C192 H19F 109.5 . .
O77 C192 H19G 109.5 . .
H19E C192 H19G 109.5 . .
H19F C192 H19G 109.5 . .
C193 O78 H78A 109.5 . .
O78 C193 H19H 109.5 . .
O78 C193 H19I 109.5 . .
H19H C193 H19I 109.5 . .
O78 C193 H19J 109.5 . .
H19H C193 H19J 109.5 . .
H19I C193 H19J 109.5 . .
C194 O79 H79A 109.5 . .
O79 C194 H19K 109.5 . .
O79 C194 H19L 109.5 . .
H19K C194 H19L 109.5 . .
O79 C194 H19M 109.5 . .
H19K C194 H19M 109.5 . .
H19L C194 H19M 109.5 . .
C196 O81 H81D 109.5 . .
O81 C196 H19N 109.5 . .
O81 C196 H19O 109.5 . .
H19N C196 H19O 109.5 . .
O81 C196 H19P 109.5 . .
H19N C196 H19P 109.5 . .
H19O C196 H19P 109.5 . .
C197 O82 H82A 109.5 . .
C197 C197 O82 165(10) 2_755 .
C197 C197 H19Q 67.3 2_755 .
O82 C197 H19Q 115.3 . .
C197 C197 H19R 91.2 2_755 .
O82 C197 H19R 101.2 . .
H19Q C197 H19R 109.5 . .
C197 C197 H19S 55.6 2_755 .
O82 C197 H19S 111.6 . .
H19Q C197 H19S 109.5 . .
H19R C197 H19S 109.5 . .
C198 O83 H83B 109.5 . .
O83 C198 H19T 109.5 . .
O83 C198 H19U 109.5 . .
H19T C198 H19U 109.5 . .
O83 C198 H19V 109.5 . .
H19T C198 H19V 109.5 . .
H19U C198 H19V 109.5 . .
C199 O84 H84B 109.5 . .
O84 C199 H19W 109.5 . .
O84 C199 H19Y 109.5 . .
H19W C199 H19Y 109.5 . .
O84 C199 H19Z 109.5 . .
H19W C199 H19Z 109.5 . .
H19Y C199 H19Z 109.5 . .
C200 O85 H85B 109.5 . .
O85 C200 H20A 109.5 . .
O85 C200 H20B 109.5 . .
H20A C200 H20B 109.5 . .
O85 C200 H20C 109.5 . .
H20A C200 H20C 109.5 . .
H20B C200 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O28 2.313(15) .
Nd1 O2 2.315(13) .
Nd1 O30 2.333(16) .
Nd1 O6 2.352(16) .
Nd1 O61 2.361(16) .
Nd1 O60 2.384(16) .
Nd1 O1 2.590(16) .
Nd1 N3 2.592(19) .
Nd1 Cd12 3.663(2) .
Nd2 O68 2.291(16) .
Nd2 O39 2.324(18) .
Nd2 O10 2.329(14) .
Nd2 O7 2.352(14) .
Nd2 O34 2.399(14) .
Nd2 O38 2.427(16) .
Nd2 N4 2.551(19) .
Nd2 O9 2.579(14) .
Nd2 Cd3 3.668(2) .
Nd3 O23 2.276(15) .
Nd3 O47 2.280(18) .
Nd3 O25 2.284(15) .
Nd3 O18 2.308(15) .
Nd3 O46 2.38(2) .
Nd3 O44 2.403(15) .
Nd3 N9 2.55(2) .
Nd3 O24 2.570(15) .
Nd3 Cd6 3.652(2) .
Nd4 O69 2.289(16) .
Nd4 O15 2.309(14) .
Nd4 O57 2.335(17) .
Nd4 O19 2.348(13) .
Nd4 O54 2.380(16) .
Nd4 O55 2.391(18) .
Nd4 O16 2.581(15) .
Nd4 N10 2.582(19) .
Nd4 Cd9 3.661(2) .
Cd1 O29 2.247(16) .
Cd1 O2 2.274(15) .
Cd1 N1 2.285(18) .
Cd1 O27 2.344(14) .
Cd1 O31 2.359(15) .
Cd1 O33 2.401(15) .
Cd2 O3 2.202(17) .
Cd2 O35 2.23(2) .
Cd2 O37 2.243(16) .
Cd2 O32 2.294(18) .
Cd2 O31 2.368(16) .
Cd2 O4 2.45(2) .
Cd2 O36 2.65(3) .
Cd2 C152 2.71(2) .
Cd2 C156 2.72(3) .
Cd3 O3 2.182(18) .
Cd3 N2 2.23(2) .
Cd3 O37 2.273(17) .
Cd3 O7 2.281(15) .
Cd3 O34 2.287(14) .
Cd3 O8 2.544(14) .
Cd3 O33 2.601(14) .
Cd4 O40 2.225(16) .
Cd4 O10 2.257(14) .
Cd4 O67 2.276(14) .
Cd4 O43 2.298(14) .
Cd4 O41 2.330(15) .
Cd4 N5 2.37(2) .
Cd5 O14 2.217(18) .
Cd5 O42 2.25(2) .
Cd5 O45 2.299(18) .
Cd5 O41 2.413(14) .
Cd5 O13 2.43(2) .
Cd5 O71 2.46(3) .
Cd6 N7 2.178(18) .
Cd6 O45 2.215(17) .
Cd6 O14 2.223(16) .
Cd6 O18 2.271(17) .
Cd6 O44 2.328(14) .
Cd6 O17 2.551(18) .
Cd6 O43 2.622(13) .
Cd7 O48 2.250(16) .
Cd7 O23 2.269(16) .
Cd7 O26 2.278(15) .
Cd7 O53 2.296(16) .
Cd7 N12 2.307(19) .
Cd7 O49 2.392(16) .
Cd8 O56 2.251(18) .
Cd8 O50 2.26(2) .
Cd8 O22 2.290(17) .
Cd8 O52 2.33(2) .
Cd8 O49 2.369(16) .
Cd8 O21 2.434(17) .
Cd8 O51 2.44(2) .
Cd8 C170 2.71(2) .
Cd8 C174 2.72(3) .
Cd9 O22 2.187(18) .
Cd9 N11 2.25(2) .
Cd9 O19 2.275(14) .
Cd9 O56 2.281(17) .
Cd9 O54 2.323(15) .
Cd9 O20 2.529(16) .
Cd9 O53 2.609(15) .
Cd10 O58 2.222(18) .
Cd10 O15 2.247(13) .
Cd10 O70 2.287(15) .
Cd10 O59 2.301(15) .
Cd10 N8 2.334(18) .
Cd10 O64 2.361(14) .
Cd11 O11 2.199(15) .
Cd11 O65 2.272(16) .
Cd11 O63 2.282(16) .
Cd11 O62 2.286(16) .
Cd11 O64 2.385(14) .
Cd11 O66 2.470(16) .
Cd11 O12 2.489(16) .
Cd11 C178 2.71(2) .
Cd11 C182 2.71(2) .
Cd12 O62 2.234(16) .
Cd12 O11 2.250(14) .
Cd12 N6 2.269(19) .
Cd12 O6 2.309(14) .
Cd12 O60 2.345(15) .
Cd12 O5 2.507(16) .
N1 C8 1.25(3) .
N1 C9 1.57(3) .
N2 C15 1.26(3) .
N2 C14 1.50(3) .
N3 C30 1.27(3) .
N3 C31 1.48(3) .
N4 C37 1.31(3) .
N4 C36 1.47(3) .
N5 C52 1.22(3) .
N5 C53 1.40(3) .
N6 C59 1.28(3) .
N6 C58 1.39(3) .
N7 C74 1.21(3) .
N7 C75 1.49(3) .
N8 C81 1.29(3) .
N8 C80 1.45(3) .
N9 C96 1.26(3) .
N9 C97 1.48(3) .
N10 C103 1.27(3) .
N10 C102 1.46(3) .
N11 C118 1.29(3) .
N11 C119 1.44(3) .
N12 C125 1.33(3) .
N12 C124 1.45(3) .
O1 C2 1.37(3) .
O1 C1 1.49(3) .
O2 C7 1.26(2) .
O3 C21 1.30(3) .
O4 C20 1.34(3) .
O4 C22 1.46(3) .
O5 C24 1.33(3) .
O5 C23 1.46(3) .
O6 C29 1.30(2) .
O7 C43 1.34(3) .
O8 C42 1.39(3) .
O8 C44 1.42(3) .
O9 C45 1.42(3) .
O9 C46 1.42(3) .
O10 C51 1.38(3) .
O11 C65 1.30(3) .
O12 C64 1.42(3) .
O12 C66 1.43(2) .
O13 C68 1.42(4) .
O13 C67 1.45(3) .
O14 C73 1.26(3) .
O15 C87 1.31(3) .
O16 C86 1.39(3) .
O16 C88 1.42(3) .
O17 C90 1.33(3) .
O17 C89 1.45(3) .
O18 C95 1.37(3) .
O19 C109 1.34(2) .
O20 C108 1.35(3) .
O20 C110 1.43(3) .
O21 C112 1.32(3) .
O21 C111 1.47(3) .
O22 C117 1.26(2) .
O23 C131 1.37(3) .
O24 C130 1.35(3) .
O24 C132 1.48(3) .
O25 C140 1.24(2) .
O26 C140 1.29(2) .
O27 C148 1.27(3) .
O28 C148 1.21(3) .
O29 C150 1.25(3) .
O30 C150 1.20(3) .
O31 C152 1.28(3) .
O32 C152 1.29(3) .
O33 C154 1.22(2) .
O34 C154 1.27(3) .
O35 C156 1.25(3) .
O36 C156 1.17(3) .
O37 C158 1.29(3) .
O38 C158 1.18(3) .
O39 C160 1.26(3) .
O40 C160 1.27(3) .
O41 C162 1.31(4) .
O42 C162 1.35(4) .
O43 C164 1.24(2) .
O44 C164 1.26(2) .
O45 C166 1.28(3) .
O46 C166 1.22(3) .
O47 C168 1.29(3) .
O48 C168 1.18(3) .
O49 C170 1.28(3) .
O50 C170 1.25(3) .
O51 C174 1.15(3) .
O52 C174 1.29(4) .
O53 C172 1.28(3) .
O54 C172 1.26(3) .
O55 C186 1.26(3) .
O56 C186 1.25(3) .
O57 C176 1.23(3) .
O58 C176 1.25(3) .
O59 C180 1.21(2) .
O60 C180 1.26(3) .
O61 C184 1.27(3) .
O62 C184 1.17(3) .
O63 C178 1.31(3) .
O64 C178 1.27(3) .
O65 C182 1.25(3) .
O66 C182 1.27(3) .
O67 C133 1.19(2) .
O68 C133 1.28(3) .
O69 C141 1.26(2) .
O70 C141 1.22(2) .
O71 H71A 0.8494 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.40(3) .
C2 C7 1.45(3) .
C3 C4 1.36(3) .
C3 H3A 0.9300 .
C4 C5 1.41(4) .
C4 H4A 0.9300 .
C5 C6 1.38(3) .
C5 H5A 0.9300 .
C6 C7 1.462(10) .
C6 C8 1.462(10) .
C8 H8A 0.9300 .
C9 C10 1.551(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.548(10) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.552(10) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.67(3) 7_546
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.45(3) .
C13 C12 1.67(3) 7_546
C13 H13B 0.9700 .
C13 H13C 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.41(3) .
C15 H15A 0.9300 .
C16 C17 1.33(3) .
C16 C21 1.452(10) .
C17 C18 1.30(3) .
C17 H17A 0.9300 .
C18 C19 1.449(10) .
C18 H18A 0.9300 .
C19 C20 1.46(4) .
C19 H19A 0.9300 .
C20 C21 1.45(3) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C25 1.35(3) .
C24 C29 1.37(3) .
C25 C26 1.44(3) .
C25 H25A 0.9300 .
C26 C27 1.36(3) .
C26 H26A 0.9300 .
C27 C28 1.43(3) .
C27 H27A 0.9300 .
C28 C29 1.40(3) .
C28 C30 1.457(10) .
C30 H30A 0.9300 .
C31 C32 1.541(10) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.51(3) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.50(3) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.538(10) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.50(3) 7_546
C35 H35B 0.9700 .
C35 H35C 0.9700 .
C36 C35 1.50(3) 7_546
C36 H36B 0.9700 .
C36 H36C 0.9700 .
C37 C38 1.42(3) .
C37 H37A 0.9300 .
C38 C43 1.37(3) .
C38 C39 1.38(3) .
C39 C40 1.41(3) .
C39 H39A 0.9300 .
C40 C41 1.37(4) .
C40 H40A 0.9300 .
C41 C42 1.39(3) .
C41 H41A 0.9300 .
C42 C43 1.42(3) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 C47 1.38(3) .
C46 C51 1.46(3) .
C47 C48 1.28(3) .
C47 H47A 0.9300 .
C48 C49 1.34(3) .
C48 H48A 0.9300 .
C49 C50 1.28(3) .
C49 H49A 0.9300 .
C50 C52 1.45(3) .
C50 C51 1.454(10) .
C52 H52A 0.9300 .
C53 C54 1.51(3) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 C55 1.51(3) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 C56 1.51(3) 7_546
C55 H55B 0.9700 .
C55 H55C 0.9700 .
C56 C55 1.51(3) 7_546
C56 C57 1.55(3) .
C56 H56B 0.9700 .
C56 H56C 0.9700 .
C57 C58 1.49(3) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 C60 1.47(3) .
C59 H59A 0.9300 .
C60 C61 1.436(10) .
C60 C65 1.46(3) .
C61 C62 1.430(10) .
C61 H61A 0.9300 .
C62 C63 1.426(10) .
C62 H62A 0.9300 .
C63 C64 1.30(3) .
C63 H63A 0.9300 .
C64 C65 1.37(3) .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C68 C69 1.40(4) .
C68 C73 1.455(10) .
C69 C70 1.29(5) .
C69 H69A 0.9300 .
C70 C71 1.28(5) .
C70 H70A 0.9300 .
C71 C72 1.48(4) .
C71 H71B 0.9300 .
C72 C73 1.43(3) .
C72 C74 1.459(10) .
C74 H74A 0.9300 .
C75 C76 1.45(3) .
C75 H75A 0.9700 .
C75 H75B 0.9700 .
C76 C77 1.46(3) .
C76 H76A 0.9700 .
C76 H76B 0.9700 .
C77 C78 1.538(10) .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C78 C79 1.49(3) 7_546
C78 H78B 0.9700 .
C78 H78C 0.9700 .
C79 C78 1.49(3) 7_546
C79 C80 1.53(3) .
C79 H79B 0.9700 .
C79 H79C 0.9700 .
C80 H80A 0.9700 .
C80 H80B 0.9700 .
C81 C82 1.43(3) .
C81 H81A 0.9300 .
C82 C83 1.36(3) .
C82 C87 1.43(3) .
C83 C84 1.44(3) .
C83 H83A 0.9300 .
C84 C85 1.40(4) .
C84 H84A 0.9300 .
C85 C86 1.42(3) .
C85 H85A 0.9300 .
C86 C87 1.42(3) .
C88 H88A 0.9600 .
C88 H88B 0.9600 .
C88 H88C 0.9600 .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 0.9600 .
C90 C91 1.39(3) .
C90 C95 1.39(3) .
C91 C92 1.40(4) .
C91 H91A 0.9300 .
C92 C93 1.42(4) .
C92 H92A 0.9300 .
C93 C94 1.33(4) .
C93 H93A 0.9300 .
C94 C96 1.44(3) .
C94 C95 1.48(4) .
C96 H96A 0.9300 .
C97 C98 1.55(4) .
C97 H97A 0.9700 .
C97 H97B 0.9700 .
C98 C99 1.49(3) .
C98 H98A 0.9700 .
C98 H98B 0.9700 .
C99 C100 1.56(3) .
C99 H99A 0.9700 .
C99 H99B 0.9700 .
C100 C101 1.544(10) .
C100 H10C 0.9700 .
C100 H10D 0.9700 .
C101 C102 1.48(3) 7_546
C101 H10F 0.9700 .
C101 H10G 0.9700 .
C102 C101 1.48(3) 7_546
C102 H10I 0.9700 .
C102 H10J 0.9700 .
C103 C104 1.44(3) .
C103 H10K 0.9300 .
C104 C109 1.34(3) .
C104 C105 1.39(3) .
C105 C106 1.42(4) .
C105 H10L 0.9300 .
C106 C107 1.33(3) .
C106 H10M 0.9300 .
C107 C108 1.40(3) .
C107 H10N 0.9300 .
C108 C109 1.460(10) .
C110 H11C 0.9600 .
C110 H11D 0.9600 .
C110 H11E 0.9600 .
C111 H11F 0.9600 .
C111 H11G 0.9600 .
C111 H11H 0.9600 .
C112 C113 1.36(4) .
C112 C117 1.41(3) .
C113 C114 1.37(4) .
C113 H11I 0.9300 .
C114 C115 1.39(4) .
C114 H11J 0.9300 .
C115 C116 1.48(3) .
C115 H11K 0.9300 .
C116 C117 1.40(3) .
C116 C118 1.45(3) .
C118 H11M 0.9300 .
C119 C120 1.52(4) .
C119 H11N 0.9700 .
C119 H11O 0.9700 .
C120 C121 1.56(4) 7_546
C120 H12E 0.9700 .
C120 H12F 0.9700 .
C121 C122 1.540(10) .
C121 C120 1.56(4) 7_546
C121 H12H 0.9700 .
C121 H12I 0.9700 .
C122 C123 1.53(3) .
C122 H12J 0.9700 .
C122 H12K 0.9700 .
C123 C124 1.541(10) .
C123 H12L 0.9700 .
C123 H12M 0.9700 .
C124 H12N 0.9700 .
C124 H12O 0.9700 .
C125 C126 1.50(3) .
C125 H12P 0.9300 .
C126 C131 1.32(3) .
C126 C127 1.39(3) .
C127 C128 1.46(4) .
C127 H12Q 0.9300 .
C128 C129 1.47(4) .
C128 H12R 0.9300 .
C129 C130 1.36(3) .
C129 H12S 0.9300 .
C130 C131 1.38(3) .
C132 H13D 0.9600 .
C132 H13E 0.9600 .
C132 H13F 0.9600 .
C133 C134 1.52(3) .
C134 C135 1.38(3) .
C134 C139 1.42(3) .
C135 C136 1.38(3) .
C135 H13G 0.9300 .
C136 C145 1.49(3) 7_546
C136 H13J 0.9300 .
C137 C144 1.40(3) 7_546
C137 C140 1.459(10) .
C137 C146 1.46(3) 7_546
C138 C145 1.37(3) 7_546
C138 C139 1.41(3) .
C138 H13A 0.9300 .
C139 H13Q 0.9300 .
C141 C142 1.51(3) .
C142 C147 1.35(3) .
C142 C143 1.37(3) .
C143 C144 1.38(3) .
C143 H14C 0.9300 .
C144 C137 1.40(3) 7_546
C144 H14D 0.9300 .
C145 C138 1.37(3) 7_546
C145 C148 1.456(10) .
C145 C136 1.49(3) 7_546
C146 C147 1.38(3) .
C146 C137 1.46(3) 7_546
C146 H14G 0.9300 .
C147 H14M 0.9300 .
C149 C150 1.51(3) .
C149 H14N 0.9600 .
C149 H14O 0.9600 .
C149 H14P 0.9600 .
C151 C152 1.46(3) .
C151 H15B 0.9600 .
C151 H15C 0.9600 .
C151 H15D 0.9600 .
C153 C154 1.52(3) .
C153 H15E 0.9600 .
C153 H15F 0.9600 .
C153 H15G 0.9600 .
C155 C156 1.555(10) .
C155 H15H 0.9600 .
C155 H15I 0.9600 .
C155 H15J 0.9600 .
C157 C158 1.539(10) .
C157 H15K 0.9600 .
C157 H15L 0.9600 .
C157 H15M 0.9600 .
C159 C160 1.43(4) .
C159 H15N 0.9600 .
C159 H15O 0.9600 .
C159 H15P 0.9600 .
C161 C162 1.43(4) .
C161 H16A 0.9600 .
C161 H16B 0.9600 .
C161 H16C 0.9600 .
C163 C164 1.49(3) .
C163 H16D 0.9600 .
C163 H16E 0.9600 .
C163 H16F 0.9600 .
C165 C166 1.50(4) .
C165 H16G 0.9600 .
C165 H16H 0.9600 .
C165 H16I 0.9600 .
C167 C168 1.51(4) .
C167 H16J 0.9600 .
C167 H16K 0.9600 .
C167 H16L 0.9600 .
C169 C170 1.54(3) .
C169 H16M 0.9600 .
C169 H16N 0.9600 .
C169 H16O 0.9600 .
C171 C172 1.48(3) .
C171 H17B 0.9600 .
C171 H17C 0.9600 .
C171 H17D 0.9600 .
C173 C174 1.55(5) .
C173 H17E 0.9600 .
C173 H17F 0.9600 .
C173 H17G 0.9600 .
C175 C176 1.55(4) .
C175 H17H 0.9600 .
C175 H17I 0.9600 .
C175 H17J 0.9600 .
C177 C178 1.44(3) .
C177 H17K 0.9600 .
C177 H17L 0.9600 .
C177 H17M 0.9600 .
C179 C180 1.51(3) .
C179 H17N 0.9600 .
C179 H17O 0.9600 .
C179 H17P 0.9600 .
C181 C182 1.55(3) .
C181 H18B 0.9600 .
C181 H18C 0.9600 .
C181 H18D 0.9600 .
C183 C184 1.58(3) .
C183 H18E 0.9600 .
C183 H18F 0.9600 .
C183 H18G 0.9600 .
C185 C186 1.541(10) .
C185 H18H 0.9600 .
C185 H18I 0.9600 .
C185 H18J 0.9600 .
O72 C187 1.545(10) .
O72 H72A 0.8200 .
C187 H18K 0.9600 .
C187 H18L 0.9600 .
C187 H18M 0.9600 .
O73 C188 1.549(10) .
O73 H18P 0.8200 .
C188 H18N 0.9600 .
C188 H18O 0.9600 .
C188 H73A 0.9600 .
O74 C189 1.534(10) .
O74 H74C 0.8200 .
C189 H18Q 0.9600 .
C189 H18R 0.9600 .
C189 H18S 0.9600 .
O75 C190 1.540(10) .
O75 H75E 0.8200 .
C190 H19B 0.9600 .
C190 H19C 0.9600 .
C190 H19D 0.9600 .
O76 O99 1.66(11) .
O77 C192 1.547(10) .
O77 H77C 0.8200 .
C192 H19E 0.9600 .
C192 H19F 0.9600 .
C192 H19G 0.9600 .
O78 C193 1.65(9) .
O78 H78A 0.8200 .
C193 H19H 0.9600 .
C193 H19I 0.9600 .
C193 H19J 0.9600 .
O79 C194 1.547(10) .
O79 H79A 0.8200 .
C194 H19K 0.9600 .
C194 H19L 0.9600 .
C194 H19M 0.9600 .
O81 C196 1.549(10) .
O81 H81D 0.8200 .
C196 H19N 0.9600 .
C196 H19O 0.9600 .
C196 H19P 0.9600 .
O82 C197 1.551(10) .
O82 H82A 0.8200 .
C197 C197 1.45(14) 2_755
C197 H19Q 0.9600 .
C197 H19R 0.9599 .
C197 H19S 0.9600 .
O83 C198 1.554(10) .
O83 H83B 0.8200 .
C198 H19T 0.9600 .
C198 H19U 0.9600 .
C198 H19V 0.9600 .
O84 C199 1.550(10) .
O84 H84B 0.8200 .
C199 H19W 0.9600 .
C199 H19Y 0.9600 .
C199 H19Z 0.9600 .
O85 C200 1.547(10) .
O85 H85B 0.8200 .
C200 H20A 0.9600 .
C200 H20B 0.9600 .
C200 H20C 0.9600 .
O89 H71A 1.4799 .
