#------------------------------------------------------------------------------
#$Date: 2019-10-14 09:15:40 +0200 (Mon 14 de Oct de 2019) $
#$Revision: 219327 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/45/7234574.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_7234574
loop_
_publ_author_name
'Xiaoping Yang'
'Shiqing Wang'
'Lijie Zhang'
'Shaoming Huang'
'Zongping Li'
'Chengri Wang'
'Ting Zhu'
'Le Bo'
_publ_section_title
;
 First NIR luminescent polymeric high-nuclearity Cd-Ln nanoclusters from a
 long-chain Schiff base ligand
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1589
_journal_page_last               1593
_journal_paper_doi               10.1039/C5TC04103A
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         '2(C138 H173 Cd11 Cl7 N10 La3 O49), C4 H10 O'
_chemical_formula_sum            'C280 H356 Cd22 Cl14 La6 N20 O99'
_chemical_formula_weight         9388.41
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.579(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.333(13)
_cell_length_b                   24.730(10)
_cell_length_c                   40.341(19)
_cell_measurement_reflns_used    48912
_cell_measurement_temperature    190(1)
_cell_measurement_theta_max      28.1098
_cell_measurement_theta_min      1.3677
_cell_volume                     25052(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 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1244
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            42864
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.568732
_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    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             9208
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.275
_refine_diff_density_min         -1.987
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1990
_refine_ls_number_reflns         42864
_refine_ls_number_restraints     1335
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0932
_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)+(0.1558P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2440
_refine_ls_wR_factor_ref         0.2715
_reflns_number_gt                23804
_reflns_number_total             42864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-1589.cif
_cod_data_source_block           complex-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        25053(20)
_cod_original_sg_symbol_Hall     -P2yac
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7234574
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 1.46870(3) 0.41809(3) 0.866959(17) 0.02704(17) Uani 1 1 d U . .
La2 La 1.35126(3) 0.03064(3) 0.874624(19) 0.03308(19) Uani 1 1 d U . .
La3 La 1.02137(3) 0.25881(3) 0.885848(18) 0.03030(18) Uani 1 1 d U . .
Cd1 Cd 1.56648(4) 0.30490(4) 0.88316(3) 0.0400(2) Uani 1 1 d U . .
Cd2 Cd 1.56506(5) 0.22165(4) 0.95846(3) 0.0499(3) Uani 1 1 d U . .
Cd3 Cd 1.45010(4) 0.14966(4) 0.87140(3) 0.0423(3) Uani 1 1 d U . .
Cd4 Cd 1.22319(4) -0.03800(4) 0.88369(3) 0.0452(3) Uani 1 1 d U . .
Cd5 Cd 1.15859(5) -0.01334(4) 0.95789(3) 0.0508(3) Uani 1 1 d U . .
Cd6 Cd 1.10299(4) 0.12211(4) 0.88118(3) 0.0447(3) Uani 1 1 d U . .
Cd7 Cd 0.98865(4) 0.40790(4) 0.88491(3) 0.0398(2) Uani 1 1 d U . .
Cd8 Cd 1.03041(4) 0.49088(4) 0.95841(2) 0.0380(2) Uani 1 1 d U . .
Cd9 Cd 1.17581(4) 0.46930(4) 0.88614(3) 0.0379(2) Uani 1 1 d U . .
Cd10 Cd 1.28894(4) 0.45283(4) 0.95110(3) 0.0406(2) Uani 1 1 d U . .
Cd11 Cd 1.32867(4) 0.47568(4) 0.85421(3) 0.0385(2) Uani 1 1 d U . .
Cl1 Cl 1.35217(17) 0.41727(16) 0.99878(10) 0.0631(11) Uani 1 1 d U . .
Cl2 Cl 1.23074(13) 0.44880(13) 0.83532(9) 0.0449(8) Uani 1 1 d U . .
Cl3 Cl 1.21075(14) 0.39040(13) 0.92744(9) 0.0481(9) Uani 1 1 d U . .
Cl4 Cl 1.12378(14) 0.50392(15) 0.94106(9) 0.0522(9) Uani 1 1 d U . .
Cl5 Cl 1.20277(18) -0.07330(18) 1.00400(11) 0.0682(11) Uani 1 1 d U . .
Cl6 Cl 1.6140(2) 0.25650(19) 1.01174(11) 0.0824(15) Uani 1 1 d U . .
Cl7 Cl 0.93539(13) 0.49132(16) 0.97941(9) 0.0529(9) Uani 1 1 d U . .
N1 N 1.3251(4) 0.5671(4) 0.8548(3) 0.040(3) Uani 1 1 d U . .
N2 N 1.5148(5) 0.4974(4) 0.8388(3) 0.044(3) Uani 1 1 d U . .
N3 N 1.6299(4) 0.2884(4) 0.8491(3) 0.039(3) Uani 1 1 d U . .
N4 N 1.5510(5) 0.4498(5) 0.6639(3) 0.051(3) Uani 1 1 d U . .
N5 N 1.5301(4) 0.1141(4) 0.8601(3) 0.043(3) Uani 1 1 d U . .
N6 N 1.4064(4) -0.0372(4) 0.8422(3) 0.044(3) Uani 1 1 d U . .
N7 N 1.1829(5) -0.0949(4) 0.8421(3) 0.047(3) Uani 1 1 d U . .
N8 N 1.0431(5) 0.0539(4) 0.8662(3) 0.046(3) Uani 1 1 d U . .
N9 N 0.9381(5) 0.2127(5) 0.8502(3) 0.054(3) Uani 1 1 d U . .
N10 N 1.1466(4) 0.5547(4) 0.8689(3) 0.040(3) Uani 1 1 d U . .
O1 O 1.5070(4) 0.4839(4) 0.9173(3) 0.053(3) Uani 1 1 d U . .
O2 O 1.4166(3) 0.4952(3) 0.8762(2) 0.039(2) Uani 1 1 d U . .
O3 O 1.6382(4) 0.3616(3) 0.9179(2) 0.050(2) Uani 1 1 d U . .
O4 O 1.5596(3) 0.3993(3) 0.8737(2) 0.039(2) Uani 1 1 d U . .
O5 O 1.6294(5) 0.1508(4) 0.9543(3) 0.075(3) Uani 1 1 d U . .
O6 O 1.6059(4) 0.2318(3) 0.9112(2) 0.043(2) Uani 1 1 d U . .
O7 O 1.5098(3) 0.4949(3) 0.5968(2) 0.042(2) Uani 1 1 d U . .
O8 O 1.4873(4) 0.5846(3) 0.5600(2) 0.046(2) Uani 1 1 d U . .
O9 O 1.4136(4) -0.0192(4) 0.9235(3) 0.063(3) Uani 1 1 d U . .
O10 O 1.4420(4) 0.0583(3) 0.8868(2) 0.044(2) Uani 1 1 d U . .
O11 O 1.2620(4) -0.1242(4) 0.9122(3) 0.059(3) Uani 1 1 d U . .
O12 O 1.3109(4) -0.0550(3) 0.8760(2) 0.041(2) Uani 1 1 d U . .
O13 O 1.0706(4) -0.0567(4) 0.9460(3) 0.064(3) Uani 1 1 d U . .
O14 O 1.1489(4) -0.0587(4) 0.9081(2) 0.051(2) Uani 1 1 d U . .
O15 O 0.9655(4) 0.2228(4) 0.9316(2) 0.054(3) Uani 1 1 d U . .
O16 O 1.0265(3) 0.1633(3) 0.8962(2) 0.042(2) Uani 1 1 d U . .
O17 O 0.8956(3) 0.4062(4) 0.9001(2) 0.048(2) Uani 1 1 d U . .
O18 O 0.9485(3) 0.3218(3) 0.8791(2) 0.043(2) Uani 1 1 d U . .
O19 O 1.3318(3) 0.5424(3) 0.9551(2) 0.047(2) Uani 1 1 d U . .
O20 O 1.2499(3) 0.5153(3) 0.9119(2) 0.040(2) Uani 1 1 d U . .
O21 O 1.3779(4) 0.3833(3) 0.8702(2) 0.048(2) Uani 1 1 d U . .
O22 O 1.3312(4) 0.4272(3) 0.9044(2) 0.045(2) Uani 1 1 d U . .
O23 O 1.3460(4) 0.4554(4) 0.8020(3) 0.053(3) Uani 1 1 d U . .
O24 O 1.4271(4) 0.4169(4) 0.8109(2) 0.045(2) Uani 1 1 d U . .
O25 O 1.5269(4) 0.2992(4) 0.9315(3) 0.053(3) Uani 1 1 d U . .
O26 O 1.4741(4) 0.3714(4) 0.9220(2) 0.051(2) Uani 1 1 d U . .
O27 O 1.4865(4) 0.2343(3) 0.8582(2) 0.045(2) Uani 1 1 d U . .
O28 O 1.4856(3) 0.3237(3) 0.8517(2) 0.043(2) Uani 1 1 d U . .
O29 O 1.4944(4) 0.1601(4) 0.9302(3) 0.062(3) Uani 1 1 d U . .
O30 O 1.5049(5) 0.1713(5) 0.9848(3) 0.080(4) Uani 1 1 d U . .
O31 O 1.3891(4) 0.2021(4) 0.8934(3) 0.069(3) Uani 1 1 d U . .
O32 O 1.3455(5) 0.1253(4) 0.8831(3) 0.066(3) Uani 1 1 d U . .
O33 O 1.3486(3) 0.0672(3) 0.8196(2) 0.041(2) Uani 1 1 d U . .
O34 O 1.4027(4) 0.1399(4) 0.8165(2) 0.047(2) Uani 1 1 d U . .
O35 O 1.2544(4) 0.0375(4) 0.8581(2) 0.048(2) Uani 1 1 d U . .
O36 O 1.1710(4) 0.0625(3) 0.8660(2) 0.048(2) Uani 1 1 d U . .
O37 O 1.3168(5) 0.0403(4) 0.9293(3) 0.072(3) Uani 1 1 d U . .
O38 O 1.2360(4) 0.0049(4) 0.9353(3) 0.057(3) Uani 1 1 d U . .
O39 O 1.1273(5) 0.0514(5) 0.9917(3) 0.081(4) Uani 1 1 d U . .
O40 O 1.1148(4) 0.0716(4) 0.9369(3) 0.053(3) Uani 1 1 d U . .
O41 O 1.1680(4) 0.1692(4) 0.9128(3) 0.056(3) Uani 1 1 d U . .
O42 O 1.1119(4) 0.2408(3) 0.9024(3) 0.049(2) Uani 1 1 d U . .
O43 O 1.0967(4) 0.1618(4) 0.8282(3) 0.055(3) Uani 1 1 d U . .
O44 O 1.0487(4) 0.2380(3) 0.8328(2) 0.042(2) Uani 1 1 d U . .
O45 O 1.0418(4) 0.3109(3) 0.9382(2) 0.043(2) Uani 1 1 d U . .
O46 O 1.0244(3) 0.4007(3) 0.9413(2) 0.040(2) Uani 1 1 d U . .
O47 O 1.0510(3) 0.3480(3) 0.8682(2) 0.044(2) Uani 1 1 d U . .
O48 O 1.0969(3) 0.4242(3) 0.8665(2) 0.041(2) Uani 1 1 d U . .
O49 O 1.2292(4) 0.4930(4) 0.9881(3) 0.057(3) Uani 1 1 d U . .
H49A H 1.2452 0.5166 0.9996 0.086 Uiso 1 1 calc R . .
C1 C 1.5470(6) 0.4718(6) 0.9461(4) 0.064(4) Uani 1 1 d U . .
H1A H 1.5334 0.4818 0.9663 0.096 Uiso 1 1 calc R . .
H1B H 1.5789 0.4918 0.9442 0.096 Uiso 1 1 calc R . .
H1C H 1.5548 0.4338 0.9465 0.096 Uiso 1 1 calc R . .
C2 C 1.4825(6) 0.5342(5) 0.9169(3) 0.046(3) Uani 1 1 d U . .
C3 C 1.5042(7) 0.5786(6) 0.9363(4) 0.069(5) Uani 1 1 d U . .
H3A H 1.5361 0.5745 0.9504 0.083 Uiso 1 1 calc R . .
C4 C 1.4783(6) 0.6282(6) 0.9345(4) 0.057(4) Uani 1 1 d U . .
H4B H 1.4931 0.6578 0.9466 0.068 Uiso 1 1 calc R . .
C5 C 1.4294(7) 0.6325(6) 0.9142(4) 0.064(4) Uani 1 1 d U . .
H5A H 1.4108 0.6650 0.9140 0.076 Uiso 1 1 calc R . .
C6 C 1.4075(5) 0.5909(5) 0.8944(4) 0.045(3) Uani 1 1 d U . .
C7 C 1.4338(6) 0.5379(5) 0.8944(4) 0.045(3) Uani 1 1 d U . .
C8 C 1.3558(5) 0.6014(6) 0.8733(4) 0.048(4) Uani 1 1 d U . .
H8A H 1.3436 0.6369 0.8732 0.057 Uiso 1 1 calc R . .
C9 C 1.2793(5) 0.5896(5) 0.8318(3) 0.042(3) Uani 1 1 d U . .
H9A H 1.2721 0.6262 0.8385 0.050 Uiso 1 1 calc R . .
H9B H 1.2478 0.5680 0.8332 0.050 Uiso 1 1 calc R . .
C10 C 1.2917(5) 0.5900(6) 0.7950(4) 0.047(4) Uani 1 1 d U . .
H10A H 1.3165 0.6192 0.7926 0.057 Uiso 1 1 calc R . .
H10B H 1.3096 0.5564 0.7909 0.057 Uiso 1 1 calc R . .
C11 C 1.2434(6) 0.5965(5) 0.7676(4) 0.051(4) Uani 1 1 d U . .
H11B H 1.2186 0.5673 0.7698 0.076 Uiso 1 1 calc R . .
H11C H 1.2255 0.6302 0.7714 0.076 Uiso 1 1 calc R . .
C12 C 1.6776(6) 0.3416(6) 0.9451(4) 0.052(4) Uani 1 1 d U . .
H12A H 1.6948 0.3716 0.9572 0.079 Uiso 1 1 calc R . .
H12B H 1.7037 0.3201 0.9360 0.079 Uiso 1 1 calc R . .
H12C H 1.6600 0.3199 0.9601 0.079 Uiso 1 1 calc R . .
C13 C 1.6467(5) 0.4112(5) 0.9043(3) 0.037(3) Uani 1 1 d U . .
C14 C 1.6923(5) 0.4414(5) 0.9139(4) 0.045(3) Uani 1 1 d U . .
H14A H 1.7186 0.4282 0.9302 0.055 Uiso 1 1 calc R . .
C15 C 1.6992(6) 0.4946(5) 0.8983(4) 0.052(4) Uani 1 1 d U . .
H15A H 1.7303 0.5146 0.9034 0.063 Uiso 1 1 calc R . .
C16 C 1.6553(6) 0.5141(6) 0.8747(4) 0.056(4) Uani 1 1 d U . .
H16A H 1.6581 0.5479 0.8650 0.068 Uiso 1 1 calc R . .
C17 C 1.6073(5) 0.4831(5) 0.8658(3) 0.038(3) Uani 1 1 d U . .
C18 C 1.6038(5) 0.4298(5) 0.8805(3) 0.041(3) Uani 1 1 d U . .
C19 C 1.5633(5) 0.5115(5) 0.8445(3) 0.043(3) Uani 1 1 d U . .
H19A H 1.5724 0.5431 0.8342 0.052 Uiso 1 1 calc R . .
C20 C 1.4786(6) 0.5345(5) 0.8155(4) 0.047(3) Uani 1 1 d U . .
H20B H 1.4882 0.5719 0.8204 0.070 Uiso 1 1 calc R . .
H20C H 1.4420 0.5294 0.8194 0.070 Uiso 1 1 calc R . .
C21 C 1.6495(7) 0.1125(6) 0.9804(5) 0.079(5) Uani 1 1 d U . .
H21A H 1.6875 0.1161 0.9853 0.119 Uiso 1 1 calc R . .
H21B H 1.6408 0.0764 0.9729 0.119 Uiso 1 1 calc R . .
H21C H 1.6335 0.1198 1.0002 0.119 Uiso 1 1 calc R . .
C22 C 1.6559(6) 0.1519(6) 0.9264(4) 0.049(4) Uani 1 1 d U . .
C23 C 1.6957(7) 0.1139(6) 0.9185(5) 0.065(4) Uani 1 1 d U . .
H23A H 1.7045 0.0851 0.9330 0.078 Uiso 1 1 calc R . .
C24 C 1.7218(7) 0.1183(6) 0.8901(5) 0.067(5) Uani 1 1 d U . .
H24A H 1.7461 0.0922 0.8854 0.080 Uiso 1 1 calc R . .
C25 C 1.7106(6) 0.1625(6) 0.8689(4) 0.060(4) Uani 1 1 d U . .
H25A H 1.7291 0.1669 0.8507 0.072 Uiso 1 1 calc R . .
C26 C 1.6711(5) 0.2011(5) 0.8750(3) 0.037(3) Uani 1 1 d U . .
C27 C 1.6418(5) 0.1988(5) 0.9041(3) 0.041(3) Uani 1 1 d U . .
C28 C 1.6623(5) 0.2474(5) 0.8515(4) 0.042(3) Uani 1 1 d U . .
H28A H 1.6848 0.2471 0.8351 0.050 Uiso 1 1 calc R . .
C29 C 1.6320(5) 0.3274(5) 0.8207(3) 0.038(3) Uani 1 1 d U . .
H29A H 1.6650 0.3222 0.8115 0.045 Uiso 1 1 calc R . .
H29B H 1.6318 0.3641 0.8293 0.045 Uiso 1 1 calc R . .
C30 C 1.5857(6) 0.3204(5) 0.7932(4) 0.049(4) Uani 1 1 d U . .
H30A H 1.5533 0.3181 0.8035 0.059 Uiso 1 1 calc R . .
H30B H 1.5901 0.2861 0.7822 0.059 Uiso 1 1 calc R . .
C31 C 1.5777(6) 0.3645(5) 0.7661(4) 0.049(4) Uani 1 1 d U . .
H31A H 1.5712 0.3987 0.7766 0.059 Uiso 1 1 calc R . .
H31B H 1.6104 0.3682 0.7561 0.059 Uiso 1 1 calc R . .
C32 C 1.5326(6) 0.3531(6) 0.7389(4) 0.058(4) Uani 1 1 d U . .
H32A H 1.5006 0.3473 0.7493 0.069 Uiso 1 1 calc R . .
H32B H 1.5402 0.3195 0.7281 0.069 Uiso 1 1 calc R . .
C33 C 1.5202(6) 0.3971(6) 0.7114(4) 0.059(4) Uani 1 1 d U . .
H33A H 1.4904 0.3848 0.6956 0.070 Uiso 1 1 calc R . .
H33B H 1.5090 0.4297 0.7219 0.070 Uiso 1 1 calc R . .
C34 C 1.5659(7) 0.4116(6) 0.6920(4) 0.066(5) Uani 1 1 d U . .
H34A H 1.5945 0.4274 0.7073 0.079 Uiso 1 1 calc R . .
H34B H 1.5794 0.3786 0.6831 0.079 Uiso 1 1 calc R . .
C35 C 1.5587(6) 0.4988(6) 0.6692(4) 0.055(4) Uani 1 1 d U . .
H35A H 1.5754 0.5072 0.6905 0.066 Uiso 1 1 calc R . .
C36 C 1.5458(5) 0.5452(5) 0.6475(3) 0.042(3) Uani 1 1 d U . .
C37 C 1.5537(7) 0.5985(6) 0.6636(5) 0.070(5) Uani 1 1 d U . .
H37A H 1.5680 0.6005 0.6860 0.084 Uiso 1 1 calc R . .
C38 C 1.5401(7) 0.6466(7) 0.6457(5) 0.077(5) Uani 1 1 d U . .
H38A H 1.5459 0.6801 0.6560 0.092 Uiso 1 1 calc R . .
C39 C 1.5165(7) 0.6424(6) 0.6104(4) 0.065(4) Uani 1 1 d U . .
H39A H 1.5068 0.6741 0.5988 0.078 Uiso 1 1 calc R . .
C40 C 1.5079(6) 0.5919(6) 0.5932(4) 0.051(4) Uani 1 1 d U . .
C41 C 1.5218(5) 0.5408(5) 0.6130(4) 0.043(3) Uani 1 1 d U . .
C42 C 1.4708(8) 0.6324(7) 0.5391(5) 0.083(6) Uani 1 1 d U . .
H42A H 1.4579 0.6209 0.5167 0.125 Uiso 1 1 calc R . .
H42B H 1.5007 0.6560 0.5386 0.125 Uiso 1 1 calc R . .
H42C H 1.4430 0.6513 0.5483 0.125 Uiso 1 1 calc R . .
C43 C 1.3932(7) -0.0531(7) 0.9502(4) 0.074(5) Uani 1 1 d U . .
H43A H 1.4228 -0.0670 0.9651 0.111 Uiso 1 1 calc R . .
H43B H 1.3726 -0.0826 0.9399 0.111 Uiso 1 1 calc R . .
H43C H 1.3714 -0.0313 0.9626 0.111 Uiso 1 1 calc R . .
C44 C 1.4678(6) -0.0130(6) 0.9240(4) 0.049(4) Uani 1 1 d U . .
C45 C 1.5081(7) -0.0465(7) 0.9430(5) 0.076(5) Uani 1 1 d U . .
H45A H 1.4980 -0.0742 0.9564 0.091 Uiso 1 1 calc R . .
C46 C 1.5604(8) -0.0373(7) 0.9411(5) 0.081(5) Uani 1 1 d U . .
H46A H 1.5862 -0.0572 0.9544 0.098 Uiso 1 1 calc R . .
C47 C 1.5758(6) 0.0023(6) 0.9191(4) 0.070(5) Uani 1 1 d DU . .
H47A H 1.6116 0.0065 0.9168 0.085 Uiso 1 1 calc R . .
C48 C 1.5364(5) 0.0367(5) 0.8999(4) 0.052(4) Uani 1 1 d DU . .
C49 C 1.4818(6) 0.0282(5) 0.9019(4) 0.048(4) Uani 1 1 d U . .
C50 C 1.5559(6) 0.0742(5) 0.8760(4) 0.048(4) Uani 1 1 d U . .
H50A H 1.5907 0.0688 0.8717 0.057 Uiso 1 1 calc R . .
C51 C 1.5576(5) 0.1436(5) 0.8344(3) 0.044(3) Uani 1 1 d U . .
H51A H 1.5953 0.1354 0.8382 0.053 Uiso 1 1 calc R . .
H51B H 1.5534 0.1822 0.8372 0.053 Uiso 1 1 calc R . .
C52 C 1.5352(6) 0.1278(5) 0.7981(3) 0.044(3) Uani 1 1 d U . .
H52A H 1.4968 0.1320 0.7950 0.053 Uiso 1 1 calc R . .
H52B H 1.5431 0.0901 0.7943 0.053 Uiso 1 1 calc R . .
C53 C 1.5596(6) 0.1637(6) 0.7717(4) 0.057(4) Uani 1 1 d U . .
H53B H 1.5466 0.2004 0.7731 0.086 Uiso 1 1 calc R . .
H53C H 1.5980 0.1646 0.7775 0.086 Uiso 1 1 calc R . .
C54 C 1.2356(7) -0.1638(7) 0.9336(5) 0.080(5) Uani 1 1 d U . .
H54A H 1.2613 -0.1898 0.9431 0.120 Uiso 1 1 calc R . .
H54B H 1.2072 -0.1821 0.9199 0.120 Uiso 1 1 calc R . .
H54C H 1.2215 -0.1446 0.9511 0.120 Uiso 1 1 calc R . .
C55 C 1.3070(6) -0.1453(6) 0.8996(4) 0.055(4) Uani 1 1 d U . .
C56 C 1.3261(9) -0.1975(7) 0.9024(6) 0.089(6) Uani 1 1 d U . .
H56A H 1.3093 -0.2220 0.9151 0.107 Uiso 1 1 calc R . .
C57 C 1.3693(11) -0.2153(11) 0.8873(7) 0.126(9) Uani 1 1 d U . .
H57A H 1.3815 -0.2507 0.8900 0.151 Uiso 1 1 calc R . .
C58 C 1.3943(8) -0.1779(8) 0.8676(6) 0.091(6) Uani 1 1 d U . .
H58A H 1.4217 -0.1896 0.8561 0.110 Uiso 1 1 calc R . .
C59 C 1.3781(6) -0.1235(6) 0.8652(4) 0.054(4) Uani 1 1 d U . .
C60 C 1.3311(5) -0.1052(5) 0.8784(4) 0.044(3) Uani 1 1 d U . .
C61 C 1.4100(6) -0.0895(6) 0.8444(4) 0.052(4) Uani 1 1 d U . .
H61A H 1.4339 -0.1069 0.8324 0.063 Uiso 1 1 calc R . .
C62 C 1.4427(6) -0.0125(6) 0.8192(4) 0.052(4) Uani 1 1 d U . .
H62A H 1.4778 -0.0287 0.8237 0.063 Uiso 1 1 calc R . .
H62B H 1.4463 0.0260 0.8235 0.063 Uiso 1 1 calc R . .
C63 C 1.4195(6) -0.0221(6) 0.7816(4) 0.057(4) Uani 1 1 d U . .
H63A H 1.3829 -0.0095 0.7778 0.069 Uiso 1 1 calc R . .
H63B H 1.4195 -0.0605 0.7768 0.069 Uiso 1 1 calc R . .
C64 C 1.4536(6) 0.0089(6) 0.7575(4) 0.052(4) Uani 1 1 d U . .
H64B H 1.4509 0.0475 0.7611 0.078 Uiso 1 1 calc R . .
H64C H 1.4907 -0.0013 0.7628 0.078 Uiso 1 1 calc R . .
C65 C 1.0314(8) -0.0571(8) 0.9699(5) 0.093(6) Uani 1 1 d U . .
H65A H 1.0024 -0.0806 0.9618 0.139 Uiso 1 1 calc R . .
H65B H 1.0181 -0.0211 0.9722 0.139 Uiso 1 1 calc R . .
H65C H 1.0480 -0.0697 0.9912 0.139 Uiso 1 1 calc R . .
C66 C 1.0619(7) -0.0851(6) 0.9156(5) 0.066(5) Uani 1 1 d U . .
C67 C 1.0125(8) -0.1093(7) 0.9042(5) 0.084(6) Uani 1 1 d U . .
H67A H 0.9838 -0.1055 0.9162 0.101 Uiso 1 1 calc R . .
C68 C 1.0072(7) -0.1395(7) 0.8742(5) 0.072(5) Uani 1 1 d U . .
H68A H 0.9754 -0.1576 0.8674 0.086 Uiso 1 1 calc R . .
C69 C 1.0496(7) -0.1429(7) 0.8544(5) 0.078(5) Uani 1 1 d U . .
H69A H 1.0456 -0.1630 0.8348 0.093 Uiso 1 1 calc R . .
C70 C 1.0988(6) -0.1147(5) 0.8650(4) 0.051(4) Uani 1 1 d U . .
C71 C 1.1054(6) -0.0859(5) 0.8962(3) 0.042(3) Uani 1 1 d U . .
C72 C 1.1387(7) -0.1179(6) 0.8416(4) 0.062(4) Uani 1 1 d U . .
H72A H 1.1296 -0.1408 0.8235 0.074 Uiso 1 1 calc R . .
C73 C 1.2142(7) -0.1046(6) 0.8139(4) 0.071(5) Uani 1 1 d DU . .
H73A H 1.2509 -0.1118 0.8230 0.086 Uiso 1 1 calc R . .
H73B H 1.2004 -0.1366 0.8018 0.086 Uiso 1 1 calc R . .
C74 C 1.2131(8) -0.0597(8) 0.7905(5) 0.094(6) Uani 1 1 d DU . .
H74A H 1.2277 -0.0272 0.8016 0.113 Uiso 1 1 calc R A 1
H74B H 1.1771 -0.0524 0.7801 0.113 Uiso 1 1 calc R A 1
C75 C 1.2502(12) -0.0806(10) 0.7631(6) 0.048(5) Uani 0.524(19) 1 d PU . 1
H75B H 1.2843 -0.0642 0.7710 0.072 Uiso 0.524(19) 1 calc PR . 1
H75C H 1.2548 -0.1187 0.7687 0.072 Uiso 0.524(19) 1 calc PR . 1
C76 C 1.2549(12) -0.0379(12) 0.7647(7) 0.048(5) Uani 0.476(19) 1 d PU . 2
H76A H 1.2637 -0.0009 0.7711 0.072 Uiso 0.476(19) 1 calc PR . 2
H76B H 1.2873 -0.0588 0.7699 0.072 Uiso 0.476(19) 1 calc PR . 2
C77 C 0.9395(7) 0.2558(7) 0.9544(5) 0.075(5) Uani 1 1 d U . .
H77A H 0.9439 0.2393 0.9761 0.112 Uiso 1 1 calc R . .
H77B H 0.9022 0.2586 0.9463 0.112 Uiso 1 1 calc R . .
H77C H 0.9552 0.2912 0.9559 0.112 Uiso 1 1 calc R . .
C78 C 0.9525(6) 0.1661(6) 0.9299(4) 0.057(4) Uani 1 1 d U . .
C79 C 0.9127(7) 0.1430(6) 0.9448(5) 0.069(5) Uani 1 1 d U . .
H79A H 0.8932 0.1635 0.9581 0.083 Uiso 1 1 calc R . .
C80 C 0.9016(8) 0.0879(7) 0.9396(5) 0.079(5) Uani 1 1 d U . .
H80A H 0.8735 0.0720 0.9487 0.095 Uiso 1 1 calc R . .
C81 C 0.9328(7) 0.0569(7) 0.9207(5) 0.076(5) Uani 1 1 d U . .
H81A H 0.9264 0.0200 0.9188 0.091 Uiso 1 1 calc R . .
C82 C 0.9754(6) 0.0800(6) 0.9036(4) 0.059(4) Uani 1 1 d DU . .
C83 C 0.9842(6) 0.1378(6) 0.9094(4) 0.051(4) Uani 1 1 d U . .
C84 C 1.0022(6) 0.0455(5) 0.8819(4) 0.056(4) Uani 1 1 d DU . .
H84A H 0.9873 0.0112 0.8785 0.067 Uiso 1 1 calc R . .
C85 C 1.0578(6) 0.0115(5) 0.8417(3) 0.041(3) Uani 1 1 d U . .
H85A H 1.0956 0.0035 0.8462 0.049 Uiso 1 1 calc R . .
H85B H 1.0382 -0.0216 0.8443 0.049 Uiso 1 1 calc R . .
C86 C 1.0442(6) 0.0332(5) 0.8066(4) 0.049(4) Uani 1 1 d U . .
H86A H 1.0594 0.0690 0.8053 0.059 Uiso 1 1 calc R . .
H86B H 1.0059 0.0363 0.8013 0.059 Uiso 1 1 calc R . .
C87 C 1.0657(6) -0.0042(6) 0.7804(4) 0.054(4) Uani 1 1 d U . .
H87B H 1.0555 -0.0411 0.7848 0.081 Uiso 1 1 calc R . .
H87C H 1.1043 -0.0026 0.7840 0.081 Uiso 1 1 calc R . .
C88 C 0.8659(6) 0.4559(6) 0.9037(4) 0.067(5) Uani 1 1 d U . .
H88A H 0.8425 0.4507 0.9203 0.101 Uiso 1 1 calc R . .
H88B H 0.8454 0.4649 0.8827 0.101 Uiso 1 1 calc R . .
H88C H 0.8903 0.4847 0.9105 0.101 Uiso 1 1 calc R . .
C89 C 0.8684(5) 0.3593(6) 0.8939(4) 0.047(4) Uani 1 1 d U . .
C92 C 0.8137(6) 0.3534(7) 0.8974(5) 0.071(5) Uani 1 1 d U . .
H92B H 0.7945 0.3833 0.9030 0.086 Uiso 1 1 calc R . .
C93 C 0.7867(9) 0.3011(9) 0.8923(6) 0.103(7) Uani 1 1 d U . .
H93A H 0.7527 0.2959 0.8979 0.123 Uiso 1 1 calc R . .
C94 C 0.8160(8) 0.2563(8) 0.8776(5) 0.085(6) Uani 1 1 d U . .
H94A H 0.7996 0.2234 0.8718 0.102 Uiso 1 1 calc R . .
C95 C 0.8685(6) 0.2656(6) 0.8729(4) 0.062(4) Uani 1 1 d U . .
C96 C 0.8977(5) 0.3150(6) 0.8815(4) 0.049(4) Uani 1 1 d U . .
C97 C 0.8893(6) 0.2180(6) 0.8559(4) 0.059(4) Uani 1 1 d U . .
H97A H 0.8656 0.1903 0.8488 0.070 Uiso 1 1 calc R . .
C98 C 0.9471(6) 0.1677(5) 0.8285(4) 0.045(3) Uani 1 1 d U . .
H98A H 0.9235 0.1380 0.8322 0.054 Uiso 1 1 calc R . .
H98B H 0.9835 0.1551 0.8335 0.054 Uiso 1 1 calc R . .
C99 C 0.9362(6) 0.1867(6) 0.7913(4) 0.061(4) Uani 1 1 d U . .
H99A H 0.9550 0.2203 0.7891 0.074 Uiso 1 1 calc R . .
H99B H 0.8984 0.1939 0.7858 0.074 Uiso 1 1 calc R . .
C100 C 0.9539(6) 0.1435(5) 0.7647(4) 0.047(4) Uani 1 1 d U . .
H10D H 0.9920 0.1372 0.7695 0.070 Uiso 1 1 calc R . .
H10E H 0.9359 0.1094 0.7671 0.070 Uiso 1 1 calc R . .
C101 C 1.3754(6) 0.5549(6) 0.9813(4) 0.068(5) Uani 1 1 d U . .
H10F H 1.3867 0.5915 0.9789 0.103 Uiso 1 1 calc R . .
H10G H 1.4046 0.5308 0.9797 0.103 Uiso 1 1 calc R . .
H10H H 1.3634 0.5505 1.0028 0.103 Uiso 1 1 calc R . .
C102 C 1.2965(6) 0.5848(5) 0.9450(4) 0.051(4) Uani 1 1 d U . .
C103 C 1.3034(6) 0.6381(5) 0.9551(4) 0.051(4) Uani 1 1 d U . .
H10I H 1.3330 0.6485 0.9698 0.061 Uiso 1 1 calc R . .
C104 C 1.2653(6) 0.6756(6) 0.9428(4) 0.055(4) Uani 1 1 d U . .
H10J H 1.2692 0.7115 0.9495 0.066 Uiso 1 1 calc R . .
C105 C 1.2216(6) 0.6608(5) 0.9207(4) 0.052(4) Uani 1 1 d U . .
H10K H 1.1966 0.6872 0.9133 0.062 Uiso 1 1 calc R . .
C106 C 1.2132(5) 0.6095(5) 0.9092(3) 0.042(3) Uani 1 1 d U . .
C107 C 1.2506(5) 0.5676(5) 0.9209(3) 0.034(3) Uani 1 1 d U . .
C108 C 1.1637(6) 0.5996(5) 0.8841(4) 0.047(4) Uani 1 1 d U . .
H10L H 1.1424 0.6298 0.8788 0.056 Uiso 1 1 calc R . .
C109 C 1.0968(5) 0.5586(6) 0.8448(3) 0.044(3) Uani 1 1 d U . .
H10M H 1.0788 0.5922 0.8486 0.052 Uiso 1 1 calc R . .
H10N H 1.0733 0.5290 0.8489 0.052 Uiso 1 1 calc R . .
C110 C 1.1076(5) 0.5565(5) 0.8083(3) 0.037(3) Uani 1 1 d U . .
H11D H 1.1339 0.5287 0.8060 0.045 Uiso 1 1 calc R . .
H11E H 1.1223 0.5909 0.8024 0.045 Uiso 1 1 calc R . .
C111 C 1.0557(6) 0.5441(6) 0.7834(4) 0.052(4) Uani 1 1 d U . .
H11F H 1.0441 0.5077 0.7876 0.063 Uiso 1 1 calc R . .
H11G H 1.0279 0.5687 0.7883 0.063 Uiso 1 1 calc R . .
C112 C 1.0620(6) 0.5493(6) 0.7454(4) 0.055(4) Uani 1 1 d U . .
H11H H 1.0634 0.5873 0.7396 0.066 Uiso 1 1 calc R . .
H11I H 1.0955 0.5330 0.7415 0.066 Uiso 1 1 calc R . .
C113 C 1.0165(6) 0.5223(6) 0.7226(4) 0.049(4) Uani 1 1 d U . .
H11K H 0.9826 0.5357 0.7279 0.074 Uiso 1 1 calc R . .
H11L H 1.0175 0.4835 0.7263 0.074 Uiso 1 1 calc R . .
C114 C 1.3505(6) 0.3353(5) 0.9176(4) 0.056(4) Uani 1 1 d U . .
H11M H 1.3315 0.3434 0.9360 0.084 Uiso 1 1 calc R . .
H11N H 1.3857 0.3228 0.9259 0.084 Uiso 1 1 calc R . .
H11O H 1.3320 0.3078 0.9039 0.084 Uiso 1 1 calc R . .
C115 C 1.3543(5) 0.3842(5) 0.8975(3) 0.040(3) Uani 1 1 d U . .
C116 C 1.3794(6) 0.4114(6) 0.7561(4) 0.062(4) Uani 1 1 d U . .
H11P H 1.3453 0.4220 0.7446 0.094 Uiso 1 1 calc R . .
H11Q H 1.3830 0.3729 0.7551 0.094 Uiso 1 1 calc R . .
H11R H 1.4071 0.4283 0.7457 0.094 Uiso 1 1 calc R . .
C117 C 1.3837(6) 0.4289(6) 0.7918(4) 0.049(4) Uani 1 1 d U . .
C118 C 1.4086(6) 0.2741(5) 0.8246(4) 0.054(4) Uani 1 1 d U . .
H11S H 1.3974 0.2370 0.8218 0.081 Uiso 1 1 calc R . .
H11T H 1.4099 0.2902 0.8031 0.081 Uiso 1 1 calc R . .
H11U H 1.3837 0.2935 0.8361 0.081 Uiso 1 1 calc R . .
C119 C 1.4633(5) 0.2763(5) 0.8449(3) 0.038(3) Uani 1 1 d U . .
C120 C 1.4791(9) 0.3286(9) 0.9751(5) 0.104(7) Uani 1 1 d U . .
H12D H 1.4541 0.3567 0.9783 0.156 Uiso 1 1 calc R . .
H12E H 1.5102 0.3325 0.9914 0.156 Uiso 1 1 calc R . .
H12F H 1.4631 0.2940 0.9778 0.156 Uiso 1 1 calc R . .
C121 C 1.4954(7) 0.3328(7) 0.9393(4) 0.067(5) Uani 1 1 d U . .
C122 C 1.4320(7) 0.1156(7) 0.9627(5) 0.079(5) Uani 1 1 d U . .
H12G H 1.4158 0.1026 0.9413 0.119 Uiso 1 1 calc R . .
H12H H 1.4066 0.1366 0.9728 0.119 Uiso 1 1 calc R . .
H12I H 1.4435 0.0855 0.9768 0.119 Uiso 1 1 calc R . .
C123 C 1.4795(6) 0.1506(6) 0.9580(4) 0.055(4) Uani 1 1 d U . .
C124 C 1.3017(8) 0.1942(8) 0.9092(6) 0.095(6) Uani 1 1 d U . .
H12J H 1.3086 0.2306 0.9167 0.143 Uiso 1 1 calc R . .
H12K H 1.2949 0.1719 0.9276 0.143 Uiso 1 1 calc R . .
H12L H 1.2712 0.1937 0.8923 0.143 Uiso 1 1 calc R . .
C125 C 1.3494(7) 0.1726(6) 0.8947(4) 0.059(4) Uani 1 1 d U . .
C126 C 1.3361(6) 0.1235(6) 0.7701(4) 0.062(4) Uani 1 1 d U . .
H12M H 1.3527 0.1547 0.7618 0.093 Uiso 1 1 calc R . .
H12N H 1.2995 0.1314 0.7718 0.093 Uiso 1 1 calc R . .
H12O H 1.3382 0.0937 0.7551 0.093 Uiso 1 1 calc R . .
C127 C 1.3651(6) 0.1088(5) 0.8049(4) 0.045(3) Uani 1 1 d U . .
C128 C 1.2758(10) 0.0757(10) 0.9749(7) 0.128(9) Uani 1 1 d U . .
H12P H 1.3080 0.0967 0.9783 0.192 Uiso 1 1 calc R . .
H12Q H 1.2728 0.0547 0.9946 0.192 Uiso 1 1 calc R . .
H12R H 1.2458 0.0995 0.9706 0.192 Uiso 1 1 calc R . .
C129 C 1.2773(7) 0.0382(7) 0.9453(4) 0.063(4) Uani 1 1 d U . .
C130 C 1.2215(7) 0.1249(6) 0.8350(5) 0.067(5) Uani 1 1 d U . .
H13A H 1.1898 0.1464 0.8343 0.101 Uiso 1 1 calc R . .
H13B H 1.2278 0.1167 0.8126 0.101 Uiso 1 1 calc R . .
H13C H 1.2512 0.1446 0.8462 0.101 Uiso 1 1 calc R . .
C131 C 1.2143(6) 0.0721(5) 0.8539(4) 0.045(3) Uani 1 1 d U . .
C132 C 1.0876(8) 0.1383(7) 0.9761(5) 0.084(6) Uani 1 1 d U . .
H13D H 1.0709 0.1551 0.9559 0.126 Uiso 1 1 calc R . .
H13E H 1.1155 0.1612 0.9865 0.126 Uiso 1 1 calc R . .
H13F H 1.0616 0.1329 0.9911 0.126 Uiso 1 1 calc R . .
C133 C 1.1108(7) 0.0840(7) 0.9677(5) 0.068(5) Uani 1 1 d U . .
C134 C 1.1851(6) 0.2506(6) 0.9462(4) 0.063(4) Uani 1 1 d U . .
H13G H 1.2147 0.2294 0.9563 0.094 Uiso 1 1 calc R . .
H13H H 1.1628 0.2599 0.9629 0.094 Uiso 1 1 calc R . .
H13I H 1.1980 0.2831 0.9370 0.094 Uiso 1 1 calc R . .
C135 C 1.1533(6) 0.2185(5) 0.9189(4) 0.050(4) Uani 1 1 d U . .
C136 C 1.0920(6) 0.3594(6) 0.9843(4) 0.061(4) Uani 1 1 d U . .
H13J H 1.1079 0.3245 0.9890 0.091 Uiso 1 1 calc R . .
H13K H 1.0741 0.3705 1.0026 0.091 Uiso 1 1 calc R . .
H13L H 1.1193 0.3852 0.9811 0.091 Uiso 1 1 calc R . .
C137 C 1.0510(5) 0.3562(6) 0.9517(4) 0.045(3) Uani 1 1 d U . .
C138 C 1.0881(6) 0.2256(5) 0.7820(4) 0.051(4) Uani 1 1 d U . .
H13M H 1.1103 0.1994 0.7730 0.076 Uiso 1 1 calc R . .
H13N H 1.1056 0.2600 0.7836 0.076 Uiso 1 1 calc R . .
H13O H 1.0548 0.2286 0.7676 0.076 Uiso 1 1 calc R . .
C139 C 1.0774(5) 0.2073(5) 0.8171(3) 0.041(3) Uani 1 1 d U . .
C140 C 1.1382(6) 0.3411(6) 0.8487(4) 0.058(4) Uani 1 1 d U . .
H14B H 1.1276 0.3039 0.8464 0.086 Uiso 1 1 calc R . .
H14C H 1.1699 0.3440 0.8645 0.086 Uiso 1 1 calc R . .
H14D H 1.1450 0.3549 0.8274 0.086 Uiso 1 1 calc R . .
C141 C 1.0923(5) 0.3750(5) 0.8615(3) 0.039(3) Uani 1 1 d U . .
O50 O 1.2500 0.2807(11) 0.7500 0.146(9) Uani 1 2 d SU . .
C142 C 1.2590(14) 0.2715(13) 0.8101(9) 0.189(14) Uani 1 1 d U . .
H14E H 1.2626 0.2881 0.8318 0.284 Uiso 1 1 calc R . .
H14F H 1.2888 0.2481 0.8086 0.284 Uiso 1 1 calc R . .
H14G H 1.2267 0.2508 0.8067 0.284 Uiso 1 1 calc R . .
C143 C 1.2573(14) 0.3148(12) 0.7835(8) 0.169(13) Uani 1 1 d U . .
H14H H 1.2901 0.3355 0.7858 0.203 Uiso 1 1 calc R . .
H14I H 1.2276 0.3392 0.7845 0.203 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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'
La La -0.2871 2.4523 '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
O4 La1 O24 114.7(3) . .
O4 La1 O2 134.6(3) . .
O24 La1 O2 88.4(3) . .
O4 La1 O28 68.9(3) . .
O24 La1 O28 79.7(3) . .
O2 La1 O28 156.5(3) . .
O4 La1 O21 146.7(3) . .
O24 La1 O21 75.3(3) . .
O2 La1 O21 74.4(3) . .
O28 La1 O21 83.0(3) . .
O4 La1 O26 82.3(3) . .
O24 La1 O26 144.3(3) . .
O2 La1 O26 101.5(3) . .
O28 La1 O26 78.0(3) . .
O21 La1 O26 74.6(3) . .
O4 La1 N2 73.1(3) . .
O24 La1 N2 76.3(3) . .
O2 La1 N2 75.9(3) . .
O28 La1 N2 120.0(3) . .
O21 La1 N2 139.0(3) . .
O26 La1 N2 139.4(3) . .
O4 La1 O1 77.2(3) . .
O24 La1 O1 143.3(3) . .
O2 La1 O1 63.1(3) . .
O28 La1 O1 134.9(3) . .
O21 La1 O1 114.6(3) . .
O26 La1 O1 68.6(3) . .
N2 La1 O1 74.7(3) . .
O4 La1 Cd1 37.67(19) . .
O24 La1 Cd1 111.1(2) . .
O2 La1 Cd1 160.5(2) . .
O28 La1 Cd1 37.0(2) . .
O21 La1 Cd1 109.2(2) . .
O26 La1 Cd1 62.6(2) . .
N2 La1 Cd1 108.3(3) . .
O1 La1 Cd1 99.1(2) . .
O4 La1 Cd11 169.32(19) . .
O24 La1 Cd11 65.4(2) . .
O2 La1 Cd11 36.0(2) . .
O28 La1 Cd11 120.8(2) . .
O21 La1 Cd11 43.9(2) . .
O26 La1 Cd11 103.6(2) . .
N2 La1 Cd11 97.0(3) . .
O1 La1 Cd11 96.5(2) . .
Cd1 La1 Cd11 153.00(3) . .
O12 La2 O32 148.0(4) . .
O12 La2 O10 131.5(3) . .
O32 La2 O10 76.3(4) . .
O12 La2 O33 113.7(3) . .
O32 La2 O33 76.5(3) . .
O10 La2 O33 89.5(3) . .
O12 La2 O35 69.4(3) . .
O32 La2 O35 83.9(3) . .
O10 La2 O35 159.2(3) . .
O33 La2 O35 79.5(3) . .
O12 La2 O37 82.1(3) . .
O32 La2 O37 75.0(4) . .
O10 La2 O37 103.4(4) . .
O33 La2 O37 144.8(4) . .
O35 La2 O37 77.2(4) . .
O12 La2 N6 72.5(3) . .
O32 La2 N6 138.2(4) . .
O10 La2 N6 74.1(3) . .
O33 La2 N6 74.4(3) . .
O35 La2 N6 118.9(3) . .
O37 La2 N6 140.5(4) . .
O12 La2 O9 77.5(3) . .
O32 La2 O9 113.0(4) . .
O10 La2 O9 61.3(3) . .
O33 La2 O9 143.6(3) . .
O35 La2 O9 134.8(3) . .
O37 La2 O9 68.4(4) . .
N6 La2 O9 76.8(3) . .
O12 La2 Cd4 37.0(2) . .
O32 La2 Cd4 111.4(3) . .
O10 La2 Cd4 159.9(2) . .
O33 La2 Cd4 110.2(2) . .
O35 La2 Cd4 37.6(2) . .
O37 La2 Cd4 62.9(3) . .
N6 La2 Cd4 106.5(2) . .
O9 La2 Cd4 99.0(2) . .
O42 La3 O44 80.0(3) . .
O42 La3 O16 74.6(3) . .
O44 La3 O16 85.9(3) . .
O42 La3 O18 149.7(3) . .
O44 La3 O18 110.3(3) . .
O16 La3 O18 132.9(3) . .
O42 La3 O47 85.9(3) . .
O44 La3 O47 78.4(3) . .
O16 La3 O47 156.8(3) . .
O18 La3 O47 69.3(3) . .
O42 La3 O45 76.7(3) . .
O44 La3 O45 145.7(3) . .
O16 La3 O45 111.3(3) . .
O18 La3 O45 80.2(3) . .
O47 La3 O45 75.2(3) . .
O42 La3 O15 109.4(3) . .
O44 La3 O15 143.4(3) . .
O16 La3 O15 64.2(3) . .
O18 La3 O15 79.7(3) . .
O47 La3 O15 136.1(3) . .
O45 La3 O15 69.3(3) . .
O42 La3 N9 138.7(3) . .
O44 La3 N9 74.0(3) . .
O16 La3 N9 72.1(3) . .
O18 La3 N9 70.9(3) . .
O47 La3 N9 118.7(3) . .
O45 La3 N9 138.6(3) . .
O15 La3 N9 76.7(4) . .
O42 La3 Cd7 113.2(2) . .
O44 La3 Cd7 106.8(2) . .
O16 La3 Cd7 165.8(2) . .
O18 La3 Cd7 37.06(19) . .
O47 La3 Cd7 36.8(2) . .
O45 La3 Cd7 61.4(2) . .
O15 La3 Cd7 101.6(2) . .
N9 La3 Cd7 104.9(3) . .
N3 Cd1 O6 82.0(3) . .
N3 Cd1 O28 110.4(4) . .
O6 Cd1 O28 136.7(3) . .
N3 Cd1 O25 156.1(4) . .
O6 Cd1 O25 75.3(3) . .
O28 Cd1 O25 91.3(4) . .
N3 Cd1 O4 97.0(3) . .
O6 Cd1 O4 151.1(3) . .
O28 Cd1 O4 70.9(3) . .
O25 Cd1 O4 99.5(3) . .
N3 Cd1 O3 85.6(4) . .
O6 Cd1 O3 86.0(3) . .
O28 Cd1 O3 134.7(3) . .
O25 Cd1 O3 85.9(3) . .
O4 Cd1 O3 65.1(3) . .
N3 Cd1 La1 122.1(3) . .
O6 Cd1 La1 156.0(2) . .
O28 Cd1 La1 40.0(2) . .
O25 Cd1 La1 80.9(2) . .
O4 Cd1 La1 36.9(2) . .
O3 Cd1 La1 95.2(2) . .
O6 Cd2 O30 146.0(4) . .
O6 Cd2 O25 74.3(3) . .
O30 Cd2 O25 113.2(4) . .
O6 Cd2 O5 68.9(3) . .
O30 Cd2 O5 97.6(4) . .
O25 Cd2 O5 143.2(4) . .
O6 Cd2 Cl6 116.8(3) . .
O30 Cd2 Cl6 94.1(3) . .
O25 Cd2 Cl6 104.2(3) . .
O5 Cd2 Cl6 92.7(3) . .
O6 Cd2 O29 93.5(3) . .
O30 Cd2 O29 54.0(4) . .
O25 Cd2 O29 93.3(4) . .
O5 Cd2 O29 88.6(4) . .
Cl6 Cd2 O29 148.0(3) . .
O31 Cd3 N5 161.7(4) . .
O31 Cd3 O10 110.8(4) . .
N5 Cd3 O10 78.3(4) . .
O31 Cd3 O27 83.7(3) . .
N5 Cd3 O27 85.1(3) . .
O10 Cd3 O27 162.3(3) . .
O31 Cd3 O34 97.7(4) . .
N5 Cd3 O34 97.2(4) . .
O10 Cd3 O34 95.5(3) . .
O27 Cd3 O34 92.5(3) . .
O31 Cd3 O29 79.3(4) . .
N5 Cd3 O29 86.1(4) . .
O10 Cd3 O29 83.9(3) . .
O27 Cd3 O29 89.0(3) . .
O34 Cd3 O29 176.5(3) . .
O14 Cd4 N7 82.4(4) . .
O14 Cd4 O38 75.1(3) . .
N7 Cd4 O38 157.2(4) . .
O14 Cd4 O35 135.8(3) . .
N7 Cd4 O35 108.0(4) . .
O38 Cd4 O35 90.9(3) . .
O14 Cd4 O12 150.6(3) . .
N7 Cd4 O12 97.5(4) . .
O38 Cd4 O12 100.4(3) . .
O35 Cd4 O12 72.4(3) . .
O14 Cd4 O11 84.8(3) . .
N7 Cd4 O11 85.8(4) . .
O38 Cd4 O11 88.7(4) . .
O35 Cd4 O11 137.5(3) . .
O12 Cd4 O11 65.9(3) . .
O14 Cd4 La2 156.8(2) . .
N7 Cd4 La2 120.8(3) . .
O38 Cd4 La2 81.9(2) . .
O35 Cd4 La2 40.3(2) . .
O12 Cd4 La2 37.60(19) . .
O11 Cd4 La2 97.8(2) . .
O14 Cd5 O39 148.6(4) . .
O14 Cd5 O38 75.4(3) . .
O39 Cd5 O38 118.2(4) . .
O14 Cd5 O13 68.0(3) . .
O39 Cd5 O13 92.6(4) . .
O38 Cd5 O13 143.2(4) . .
O14 Cd5 O40 97.2(3) . .
O39 Cd5 O40 55.9(4) . .
O38 Cd5 O40 93.7(4) . .
O13 Cd5 O40 87.2(3) . .
O14 Cd5 Cl5 110.2(3) . .
O39 Cd5 Cl5 97.2(3) . .
O38 Cd5 Cl5 95.1(3) . .
O13 Cd5 Cl5 100.9(3) . .
O40 Cd5 Cl5 152.5(3) . .
O14 Cd5 C133 123.9(5) . .
O39 Cd5 C133 27.8(5) . .
O38 Cd5 C133 107.4(5) . .
O13 Cd5 C133 90.3(5) . .
O40 Cd5 C133 28.1(4) . .
Cl5 Cd5 C133 124.8(4) . .
O41 Cd6 N8 158.6(4) . .
O41 Cd6 O43 104.8(4) . .
N8 Cd6 O43 96.0(4) . .
O41 Cd6 O16 101.3(3) . .
N8 Cd6 O16 81.2(4) . .
O43 Cd6 O16 95.4(3) . .
O41 Cd6 O36 88.1(3) . .
N8 Cd6 O36 87.3(4) . .
O43 Cd6 O36 89.4(3) . .
O16 Cd6 O36 168.0(3) . .
O41 Cd6 O40 76.3(3) . .
N8 Cd6 O40 82.5(4) . .
O43 Cd6 O40 174.7(3) . .
O16 Cd6 O40 89.4(3) . .
O36 Cd6 O40 85.4(3) . .
O7 Cd7 O47 135.4(3) 2_756 .
O7 Cd7 N4 80.8(4) 2_756 2_756
O47 Cd7 N4 105.7(4) . 2_756
O7 Cd7 O46 76.6(3) 2_756 .
O47 Cd7 O46 92.4(3) . .
N4 Cd7 O46 157.3(3) 2_756 .
O7 Cd7 O18 151.1(3) 2_756 .
O47 Cd7 O18 72.4(3) . .
N4 Cd7 O18 100.7(4) 2_756 .
O46 Cd7 O18 97.7(3) . .
O7 Cd7 O17 85.1(3) 2_756 .
O47 Cd7 O17 138.9(3) . .
N4 Cd7 O17 84.3(4) 2_756 .
O46 Cd7 O17 91.0(3) . .
O18 Cd7 O17 66.5(3) . .
O7 Cd7 La3 157.8(2) 2_756 .
O47 Cd7 La3 39.3(2) . .
N4 Cd7 La3 120.8(3) 2_756 .
O46 Cd7 La3 82.0(2) . .
O18 Cd7 La3 37.9(2) . .
O17 Cd7 La3 101.1(2) . .
O7 Cd8 O46 75.8(3) 2_756 .
O7 Cd8 O8 68.4(3) 2_756 2_756
O46 Cd8 O8 144.2(3) . 2_756
O7 Cd8 Cl4 92.1(2) 2_756 .
O46 Cd8 Cl4 93.8(2) . .
O8 Cd8 Cl4 86.4(2) 2_756 .
O7 Cd8 Cl7 166.4(2) 2_756 3_767
O46 Cd8 Cl7 116.8(2) . 3_767
O8 Cd8 Cl7 99.0(2) 2_756 3_767
Cl4 Cd8 Cl7 92.30(12) . 3_767
O7 Cd8 Cl7 90.3(2) 2_756 .
O46 Cd8 Cl7 94.1(2) . .
O8 Cd8 Cl7 87.4(2) 2_756 .
Cl4 Cd8 Cl7 172.10(12) . .
Cl7 Cd8 Cl7 83.77(12) 3_767 .
N10 Cd9 O20 84.0(3) . .
N10 Cd9 O48 96.2(3) . .
O20 Cd9 O48 172.9(3) . .
N10 Cd9 Cl3 158.6(3) . .
O20 Cd9 Cl3 84.0(2) . .
O48 Cd9 Cl3 93.5(2) . .
N10 Cd9 Cl2 97.0(3) . .
O20 Cd9 Cl2 87.9(2) . .
O48 Cd9 Cl2 99.1(2) . .
Cl3 Cd9 Cl2 100.28(12) . .
N10 Cd9 Cl4 78.3(3) . .
O20 Cd9 Cl4 86.3(2) . .
O48 Cd9 Cl4 86.8(2) . .
Cl3 Cd9 Cl4 83.27(12) . .
Cl2 Cd9 Cl4 172.85(11) . .
O20 Cd10 O22 80.4(3) . .
O20 Cd10 O19 66.0(3) . .
O22 Cd10 O19 92.9(3) . .
O20 Cd10 O49 84.5(3) . .
O22 Cd10 O49 164.5(3) . .
O19 Cd10 O49 84.2(3) . .
O20 Cd10 Cl1 157.9(2) . .
O22 Cd10 Cl1 102.0(2) . .
O19 Cd10 Cl1 91.9(2) . .
O49 Cd10 Cl1 93.4(3) . .
O20 Cd10 Cl3 84.8(2) . .
O22 Cd10 Cl3 87.2(2) . .
O19 Cd10 Cl3 150.3(2) . .
O49 Cd10 Cl3 87.9(2) . .
Cl1 Cd10 Cl3 117.11(13) . .
N1 Cd11 O23 104.2(4) . .
N1 Cd11 O2 80.1(3) . .
O23 Cd11 O2 96.1(3) . .
N1 Cd11 O22 119.9(4) . .
O23 Cd11 O22 134.6(3) . .
O2 Cd11 O22 82.1(3) . .
N1 Cd11 Cl2 102.8(3) . .
O23 Cd11 Cl2 88.0(3) . .
O2 Cd11 Cl2 174.3(2) . .
O22 Cd11 Cl2 92.2(2) . .
N1 Cd11 O21 151.6(3) . .
O23 Cd11 O21 83.8(3) . .
O2 Cd11 O21 71.9(3) . .
O22 Cd11 O21 52.3(3) . .
Cl2 Cd11 O21 104.7(2) . .
N1 Cd11 La1 114.3(3) . .
O23 Cd11 La1 75.5(2) . .
O2 Cd11 La1 36.7(2) . .
O22 Cd11 La1 76.9(2) . .
Cl2 Cd11 La1 141.94(9) . .
O21 Cd11 La1 40.5(2) . .
Cd11 Cl2 Cd9 107.56(12) . .
Cd10 Cl3 Cd9 88.20(10) . .
Cd8 Cl4 Cd9 135.10(14) . .
Cd8 Cl7 Cd8 96.23(12) 3_767 .
C8 N1 C9 117.6(10) . .
C8 N1 Cd11 129.0(9) . .
C9 N1 Cd11 113.3(8) . .
C19 N2 C20 115.7(11) . .
C19 N2 La1 127.2(9) . .
C20 N2 La1 116.8(8) . .
C28 N3 C29 118.2(12) . .
C28 N3 Cd1 125.5(9) . .
C29 N3 Cd1 116.2(8) . .
C35 N4 C34 118.2(14) . .
C35 N4 Cd7 128.3(10) . 2_756
C34 N4 Cd7 113.5(10) . 2_756
C50 N5 C51 117.2(12) . .
C50 N5 Cd3 125.8(10) . .
C51 N5 Cd3 116.7(8) . .
C61 N6 C62 113.6(12) . .
C61 N6 La2 129.5(10) . .
C62 N6 La2 116.7(8) . .
C72 N7 C73 118.7(14) . .
C72 N7 Cd4 126.4(11) . .
C73 N7 Cd4 114.9(10) . .
C84 N8 C85 119.0(11) . .
C84 N8 Cd6 122.1(9) . .
C85 N8 Cd6 117.8(8) . .
C97 N9 C98 114.3(12) . .
C97 N9 La3 125.0(10) . .
C98 N9 La3 118.7(9) . .
C108 N10 C109 116.7(11) . .
C108 N10 Cd9 123.9(9) . .
C109 N10 Cd9 117.7(8) . .
C2 O1 C1 117.0(11) . .
C2 O1 La1 114.7(7) . .
C1 O1 La1 128.1(8) . .
C7 O2 Cd11 126.9(8) . .
C7 O2 La1 125.2(8) . .
Cd11 O2 La1 107.3(3) . .
C13 O3 C12 118.4(10) . .
C13 O3 Cd1 114.0(7) . .
C12 O3 Cd1 125.9(7) . .
C18 O4 La1 134.0(7) . .
C18 O4 Cd1 118.5(7) . .
La1 O4 Cd1 105.4(3) . .
C22 O5 C21 116.0(13) . .
C22 O5 Cd2 116.5(9) . .
C21 O5 Cd2 126.7(11) . .
C27 O6 Cd1 132.1(8) . .
C27 O6 Cd2 121.6(8) . .
Cd1 O6 Cd2 106.2(4) . .
C41 O7 Cd7 131.2(8) . 2_756
C41 O7 Cd8 123.5(8) . 2_756
Cd7 O7 Cd8 104.9(3) 2_756 2_756
C40 O8 C42 119.4(11) . .
C40 O8 Cd8 116.4(8) . 2_756
C42 O8 Cd8 123.7(9) . 2_756
C44 O9 C43 119.0(12) . .
C44 O9 La2 116.9(8) . .
C43 O9 La2 124.1(9) . .
C49 O10 Cd3 124.6(8) . .
C49 O10 La2 125.7(8) . .
Cd3 O10 La2 109.6(4) . .
C55 O11 C54 113.9(11) . .
C55 O11 Cd4 115.3(8) . .
C54 O11 Cd4 128.4(9) . .
C60 O12 Cd4 121.3(7) . .
C60 O12 La2 132.2(8) . .
Cd4 O12 La2 105.4(3) . .
C66 O13 C65 121.8(13) . .
C66 O13 Cd5 114.9(9) . .
C65 O13 Cd5 123.1(11) . .
C71 O14 Cd5 123.7(9) . .
C71 O14 Cd4 130.3(9) . .
Cd5 O14 Cd4 105.6(4) . .
C78 O15 C77 117.1(12) . .
C78 O15 La3 116.1(8) . .
C77 O15 La3 125.9(9) . .
C83 O16 Cd6 126.9(8) . .
C83 O16 La3 118.8(8) . .
Cd6 O16 La3 114.3(4) . .
C89 O17 C88 118.8(10) . .
C89 O17 Cd7 116.2(7) . .
C88 O17 Cd7 121.6(9) . .
C96 O18 Cd7 121.6(8) . .
C96 O18 La3 130.8(8) . .
Cd7 O18 La3 105.0(3) . .
C102 O19 C101 116.3(11) . .
C102 O19 Cd10 113.2(7) . .
C101 O19 Cd10 121.5(8) . .
C107 O20 Cd9 125.0(7) . .
C107 O20 Cd10 117.6(8) . .
Cd9 O20 Cd10 103.0(3) . .
C115 O21 La1 124.3(8) . .
C115 O21 Cd11 86.4(7) . .
La1 O21 Cd11 95.7(3) . .
C115 O22 Cd11 101.7(8) . .
C115 O22 Cd10 132.0(8) . .
Cd11 O22 Cd10 125.8(4) . .
C117 O23 Cd11 131.4(9) . .
C117 O24 La1 143.5(10) . .
C121 O25 Cd1 123.2(10) . .
C121 O25 Cd2 132.7(10) . .
Cd1 O25 Cd2 104.1(4) . .
C121 O26 La1 144.5(11) . .
C119 O27 Cd3 129.9(8) . .
C119 O28 Cd1 105.2(7) . .
C119 O28 La1 144.3(8) . .
Cd1 O28 La1 103.0(3) . .
C123 O29 Cd3 132.9(10) . .
C123 O29 Cd2 89.3(9) . .
Cd3 O29 Cd2 134.3(4) . .
C123 O30 Cd2 96.5(10) . .
C125 O31 Cd3 105.9(10) . .
C125 O32 La2 165.3(11) . .
C127 O33 La2 139.4(9) . .
C127 O34 Cd3 131.8(9) . .
C131 O35 Cd4 106.1(8) . .
C131 O35 La2 143.1(8) . .
Cd4 O35 La2 102.2(3) . .
C131 O36 Cd6 131.4(8) . .
C129 O37 La2 147.6(11) . .
C129 O38 Cd5 131.7(10) . .
C129 O38 Cd4 123.9(9) . .
Cd5 O38 Cd4 103.8(4) . .
C133 O39 Cd5 95.4(10) . .
C133 O40 Cd5 87.8(10) . .
C133 O40 Cd6 135.4(10) . .
Cd5 O40 Cd6 135.4(4) . .
C135 O41 Cd6 112.3(9) . .
C135 O42 La3 157.9(9) . .
C139 O43 Cd6 131.6(9) . .
C139 O44 La3 145.3(8) . .
C137 O45 La3 147.3(9) . .
C137 O46 Cd8 133.6(8) . .
C137 O46 Cd7 118.9(8) . .
Cd8 O46 Cd7 102.5(3) . .
C141 O47 Cd7 109.2(8) . .
C141 O47 La3 143.6(8) . .
Cd7 O47 La3 103.9(3) . .
C141 O48 Cd9 125.7(8) . .
Cd10 O49 H49A 109.5 . .
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 123.1(13) . .
O1 C2 C7 114.3(11) . .
C3 C2 C7 122.6(13) . .
C4 C3 C2 120.6(14) . .
C4 C3 H3A 119.7 . .
C2 C3 H3A 119.7 . .
C3 C4 C5 118.3(14) . .
C3 C4 H4B 120.8 . .
C5 C4 H4B 120.8 . .
C6 C5 C4 122.9(14) . .
C6 C5 H5A 118.5 . .
C4 C5 H5A 118.5 . .
C5 C6 C7 121.2(13) . .
C5 C6 C8 117.4(13) . .
C7 C6 C8 121.5(12) . .
O2 C7 C2 119.4(12) . .
O2 C7 C6 126.3(12) . .
C2 C7 C6 114.3(11) . .
N1 C8 C6 128.5(12) . .
N1 C8 H8A 115.8 . .
C6 C8 H8A 115.8 . .
N1 C9 C10 111.0(11) . .
N1 C9 H9A 109.4 . .
C10 C9 H9A 109.4 . .
N1 C9 H9B 109.4 . .
C10 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
C11 C10 C9 116.2(12) . .
C11 C10 H10A 108.2 . .
C9 C10 H10A 108.2 . .
C11 C10 H10B 108.2 . .
C9 C10 H10B 108.2 . .
H10A C10 H10B 107.4 . .
C11 C11 C10 115.0(16) 2_756 .
C11 C11 H11B 108.5 2_756 .
C10 C11 H11B 108.5 . .
C11 C11 H11C 108.5 2_756 .
C10 C11 H11C 108.5 . .
H11B C11 H11C 107.5 . .
O3 C12 H12A 109.5 . .
O3 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
O3 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O3 C13 C14 122.5(12) . .
O3 C13 C18 114.3(11) . .
C14 C13 C18 123.1(12) . .
C13 C14 C15 120.0(13) . .
C13 C14 H14A 120.0 . .
C15 C14 H14A 120.0 . .
C16 C15 C14 116.9(13) . .
C16 C15 H15A 121.5 . .
C14 C15 H15A 121.5 . .
C17 C16 C15 122.4(13) . .
C17 C16 H16A 118.8 . .
C15 C16 H16A 118.8 . .
C16 C17 C18 118.3(12) . .
C16 C17 C19 115.9(11) . .
C18 C17 C19 125.5(11) . .
O4 C18 C13 119.7(11) . .
O4 C18 C17 121.2(12) . .
C13 C18 C17 119.0(11) . .
N2 C19 C17 127.5(12) . .
N2 C19 H19A 116.3 . .
C17 C19 H19A 116.3 . .
N2 C20 C113 111.4(11) . 2_756
N2 C20 H20B 109.4 . .
C113 C20 H20B 109.4 2_756 .
N2 C20 H20C 109.4 . .
C113 C20 H20C 109.4 2_756 .
H20B C20 H20C 108.0 . .
O5 C21 H21A 109.5 . .
O5 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O5 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O5 C22 C23 126.5(13) . .
O5 C22 C27 113.9(13) . .
C23 C22 C27 119.6(14) . .
C24 C23 C22 123.2(15) . .
C24 C23 H23A 118.4 . .
C22 C23 H23A 118.4 . .
C25 C24 C23 118.9(16) . .
C25 C24 H24A 120.5 . .
C23 C24 H24A 120.5 . .
C24 C25 C26 120.7(16) . .
C24 C25 H25A 119.6 . .
C26 C25 H25A 119.6 . .
C25 C26 C27 123.2(12) . .
C25 C26 C28 117.3(13) . .
C27 C26 C28 119.4(12) . .
O6 C27 C26 126.8(11) . .
O6 C27 C22 119.0(13) . .
C26 C27 C22 114.2(12) . .
N3 C28 C26 133.7(14) . .
N3 C28 H28A 113.1 . .
C26 C28 H28A 113.1 . .
N3 C29 C30 112.5(10) . .
N3 C29 H29A 109.1 . .
C30 C29 H29A 109.1 . .
N3 C29 H29B 109.1 . .
C30 C29 H29B 109.1 . .
H29A C29 H29B 107.8 . .
C29 C30 C31 117.2(11) . .
C29 C30 H30A 108.0 . .
C31 C30 H30A 108.0 . .
C29 C30 H30B 108.0 . .
C31 C30 H30B 108.0 . .
H30A C30 H30B 107.3 . .
C32 C31 C30 113.7(11) . .
C32 C31 H31A 108.8 . .
C30 C31 H31A 108.8 . .
C32 C31 H31B 108.8 . .
C30 C31 H31B 108.8 . .
H31A C31 H31B 107.7 . .
C31 C32 C33 116.8(12) . .
C31 C32 H32A 108.1 . .
C33 C32 H32A 108.1 . .
C31 C32 H32B 108.1 . .
C33 C32 H32B 108.1 . .
H32A C32 H32B 107.3 . .
C34 C33 C32 115.8(13) . .
C34 C33 H33A 108.3 . .
C32 C33 H33A 108.3 . .
C34 C33 H33B 108.3 . .
C32 C33 H33B 108.3 . .
H33A C33 H33B 107.4 . .
N4 C34 C33 114.0(13) . .
N4 C34 H34A 108.8 . .
C33 C34 H34A 108.8 . .
N4 C34 H34B 108.8 . .
C33 C34 H34B 108.8 . .
H34A C34 H34B 107.6 . .
N4 C35 C36 130.5(14) . .
N4 C35 H35A 114.7 . .
C36 C35 H35A 114.7 . .
C41 C36 C35 123.5(12) . .
C41 C36 C37 120.4(13) . .
C35 C36 C37 115.8(13) . .
C38 C37 C36 121.4(16) . .
C38 C37 H37A 119.3 . .
C36 C37 H37A 119.3 . .
C37 C38 C39 118.4(16) . .
C37 C38 H38A 120.8 . .
C39 C38 H38A 120.8 . .
C40 C39 C38 123.1(15) . .
C40 C39 H39A 118.5 . .
C38 C39 H39A 118.5 . .
O8 C40 C39 126.6(13) . .
O8 C40 C41 115.9(11) . .
C39 C40 C41 117.5(14) . .
O7 C41 C36 125.3(12) . .
O7 C41 C40 115.7(12) . .
C36 C41 C40 119.0(12) . .
O8 C42 H42A 109.5 . .
O8 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
O8 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O9 C43 H43A 109.5 . .
O9 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
O9 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O9 C44 C49 113.5(12) . .
O9 C44 C45 125.0(13) . .
C49 C44 C45 121.4(15) . .
C46 C45 C44 120.0(16) . .
C46 C45 H45A 120.0 . .
C44 C45 H45A 120.0 . .
C45 C46 C47 120.3(16) . .
C45 C46 H46A 119.9 . .
C47 C46 H46A 119.9 . .
C46 C47 C48 120.9(16) . .
C46 C47 H47A 119.6 . .
C48 C47 H47A 119.6 . .
C49 C48 C47 119.5(13) . .
C49 C48 C50 123.2(11) . .
C47 C48 C50 116.9(14) . .
O10 C49 C48 125.3(12) . .
O10 C49 C44 116.6(13) . .
C48 C49 C44 117.8(13) . .
N5 C50 C48 127.6(14) . .
N5 C50 H50A 116.2 . .
C48 C50 H50A 116.2 . .
N5 C51 C52 112.5(10) . .
N5 C51 H51A 109.1 . .
C52 C51 H51A 109.1 . .
N5 C51 H51B 109.1 . .
C52 C51 H51B 109.1 . .
H51A C51 H51B 107.8 . .
C51 C52 C53 111.7(11) . .
C51 C52 H52A 109.3 . .
C53 C52 H52A 109.3 . .
C51 C52 H52B 109.3 . .
C53 C52 H52B 109.3 . .
H52A C52 H52B 108.0 . .
C100 C53 C52 113.6(11) 2_756 .
C100 C53 H53B 108.8 2_756 .
C52 C53 H53B 108.8 . .
C100 C53 H53C 108.8 2_756 .
C52 C53 H53C 108.8 . .
H53B C53 H53C 107.7 . .
O11 C54 H54A 109.5 . .
O11 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
O11 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C56 C55 O11 127.5(15) . .
C56 C55 C60 120.3(16) . .
O11 C55 C60 111.9(12) . .
C55 C56 C57 123(2) . .
C55 C56 H56A 118.4 . .
C57 C56 H56A 118.4 . .
C56 C57 C58 118(2) . .
C56 C57 H57A 120.9 . .
C58 C57 H57A 120.9 . .
C59 C58 C57 121(2) . .
C59 C58 H58A 119.5 . .
C57 C58 H58A 119.5 . .
C58 C59 C60 121.4(15) . .
C58 C59 C61 113.8(15) . .
C60 C59 C61 124.4(13) . .
O12 C60 C59 126.0(12) . .
O12 C60 C55 118.5(12) . .
C59 C60 C55 115.2(12) . .
N6 C61 C59 124.1(14) . .
N6 C61 H61A 117.9 . .
C59 C61 H61A 117.9 . .
N6 C62 C63 110.3(11) . .
N6 C62 H62A 109.6 . .
C63 C62 H62A 109.6 . .
N6 C62 H62B 109.6 . .
C63 C62 H62B 109.6 . .
H62A C62 H62B 108.1 . .
C62 C63 C64 110.8(11) . .
C62 C63 H63A 109.5 . .
C64 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
C64 C63 H63B 109.5 . .
H63A C63 H63B 108.1 . .
C87 C64 C63 111.9(11) 2_756 .
C87 C64 H64B 109.2 2_756 .
C63 C64 H64B 109.2 . .
C87 C64 H64C 109.2 2_756 .
C63 C64 H64C 109.2 . .
H64B C64 H64C 107.9 . .
O13 C65 H65A 109.5 . .
O13 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
O13 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
O13 C66 C67 121.9(17) . .
O13 C66 C71 116.2(13) . .
C67 C66 C71 121.9(17) . .
C66 C67 C68 119.0(19) . .
C66 C67 H67A 120.5 . .
C68 C67 H67A 120.5 . .
C67 C68 C69 121.1(17) . .
C67 C68 H68A 119.4 . .
C69 C68 H68A 119.4 . .
C68 C69 C70 119.4(17) . .
C68 C69 H69A 120.3 . .
C70 C69 H69A 120.3 . .
C71 C70 C69 119.8(15) . .
C71 C70 C72 125.2(14) . .
C69 C70 C72 115.0(15) . .
O14 C71 C66 117.1(13) . .
O14 C71 C70 124.4(13) . .
C66 C71 C70 118.4(13) . .
N7 C72 C70 130.8(16) . .
N7 C72 H72A 114.6 . .
C70 C72 H72A 114.6 . .
C74 C73 N7 114.0(14) . .
C74 C73 H73A 108.8 . .
N7 C73 H73A 108.8 . .
C74 C73 H73B 108.8 . .
N7 C73 H73B 108.8 . .
H73A C73 H73B 107.7 . .
C73 C74 C75 103.5(16) . .
C73 C74 C76 133.7(19) . .
C75 C74 C76 37.6(12) . .
C73 C74 H74A 111.1 . .
C75 C74 H74A 111.1 . .
C76 C74 H74A 77.7 . .
C73 C74 H74B 111.1 . .
C75 C74 H74B 111.1 . .
C76 C74 H74B 107.9 . .
H74A C74 H74B 109.0 . .
C75 C75 C74 139(4) 2_756 .
C75 C75 H75B 102.4 2_756 .
C74 C75 H75B 102.4 . .
C75 C75 H75C 102.4 2_756 .
C74 C75 H75C 102.4 . .
H75B C75 H75C 104.9 . .
C76 C76 C74 124(3) 2_756 .
C76 C76 H76A 106.3 2_756 .
C74 C76 H76A 106.3 . .
C76 C76 H76B 106.3 2_756 .
C74 C76 H76B 106.3 . .
H76A C76 H76B 106.4 . .
O15 C77 H77A 109.5 . .
O15 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
O15 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C79 C78 C83 124.1(14) . .
C79 C78 O15 124.5(14) . .
C83 C78 O15 111.3(12) . .
C78 C79 C80 119.2(16) . .
C78 C79 H79A 120.4 . .
C80 C79 H79A 120.4 . .
C81 C80 C79 119.8(17) . .
C81 C80 H80A 120.1 . .
C79 C80 H80A 120.1 . .
C80 C81 C82 123.1(15) . .
C80 C81 H81A 118.4 . .
C82 C81 H81A 118.4 . .
C84 C82 C83 126.5(13) . .
C84 C82 C81 119.0(14) . .
C83 C82 C81 114.4(12) . .
O16 C83 C78 121.3(12) . .
O16 C83 C82 119.2(12) . .
C78 C83 C82 119.3(12) . .
N8 C84 C82 131.7(13) . .
N8 C84 H84A 114.2 . .
C82 C84 H84A 114.2 . .
C86 C85 N8 108.6(10) . .
C86 C85 H85A 110.0 . .
N8 C85 H85A 110.0 . .
C86 C85 H85B 110.0 . .
N8 C85 H85B 110.0 . .
H85A C85 H85B 108.3 . .
C85 C86 C87 111.6(11) . .
C85 C86 H86A 109.3 . .
C87 C86 H86A 109.3 . .
C85 C86 H86B 109.3 . .
C87 C86 H86B 109.3 . .
H86A C86 H86B 108.0 . .
C86 C87 C64 116.4(11) . 2_756
C86 C87 H87B 108.2 . .
C64 C87 H87B 108.2 2_756 .
C86 C87 H87C 108.2 . .
C64 C87 H87C 108.2 2_756 .
H87B C87 H87C 107.3 . .
O17 C88 H88A 109.5 . .
O17 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
O17 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
O17 C89 C92 123.4(12) . .
O17 C89 C96 116.0(11) . .
C92 C89 C96 120.4(13) . .
C89 C92 C93 121.5(16) . .
C89 C92 H92B 119.3 . .
C93 C92 H92B 119.3 . .
C92 C93 C94 117.5(19) . .
C92 C93 H93A 121.3 . .
C94 C93 H93A 121.3 . .
C95 C94 C93 117.8(17) . .
C95 C94 H94A 121.1 . .
C93 C94 H94A 121.1 . .
C94 C95 C96 125.2(15) . .
C94 C95 C97 109.6(14) . .
C96 C95 C97 125.1(14) . .
O18 C96 C95 124.5(13) . .
O18 C96 C89 118.6(12) . .
C95 C96 C89 116.9(13) . .
N9 C97 C95 124.3(14) . .
N9 C97 H97A 117.9 . .
C95 C97 H97A 117.9 . .
N9 C98 C99 109.0(11) . .
N9 C98 H98A 109.9 . .
C99 C98 H98A 109.9 . .
N9 C98 H98B 109.9 . .
C99 C98 H98B 109.9 . .
H98A C98 H98B 108.3 . .
C98 C99 C100 114.2(12) . .
C98 C99 H99A 108.7 . .
C100 C99 H99A 108.7 . .
C98 C99 H99B 108.7 . .
C100 C99 H99B 108.7 . .
H99A C99 H99B 107.6 . .
C53 C100 C99 111.8(11) 2_756 .
C53 C100 H10D 109.3 2_756 .
C99 C100 H10D 109.3 . .
C53 C100 H10E 109.3 2_756 .
C99 C100 H10E 109.3 . .
H10D C100 H10E 107.9 . .
O19 C101 H10F 109.5 . .
O19 C101 H10G 109.5 . .
H10F C101 H10G 109.5 . .
O19 C101 H10H 109.5 . .
H10F C101 H10H 109.5 . .
H10G C101 H10H 109.5 . .
C103 C102 O19 125.2(13) . .
C103 C102 C107 121.8(13) . .
O19 C102 C107 113.0(11) . .
C104 C103 C102 118.6(13) . .
C104 C103 H10I 120.7 . .
C102 C103 H10I 120.7 . .
C105 C104 C103 121.2(13) . .
C105 C104 H10J 119.4 . .
C103 C104 H10J 119.4 . .
C106 C105 C104 123.2(14) . .
C106 C105 H10K 118.4 . .
C104 C105 H10K 118.4 . .
C105 C106 C107 119.5(13) . .
C105 C106 C108 117.1(12) . .
C107 C106 C108 123.4(11) . .
O20 C107 C106 128.2(11) . .
O20 C107 C102 116.0(11) . .
C106 C107 C102 115.7(11) . .
N10 C108 C106 129.6(12) . .
N10 C108 H10L 115.2 . .
C106 C108 H10L 115.2 . .
N10 C109 C110 112.4(11) . .
N10 C109 H10M 109.1 . .
C110 C109 H10M 109.1 . .
N10 C109 H10N 109.1 . .
C110 C109 H10N 109.1 . .
H10M C109 H10N 107.8 . .
C109 C110 C111 112.2(11) . .
C109 C110 H11D 109.2 . .
C111 C110 H11D 109.2 . .
C109 C110 H11E 109.2 . .
C111 C110 H11E 109.2 . .
H11D C110 H11E 107.9 . .
C112 C111 C110 115.0(12) . .
C112 C111 H11F 108.5 . .
C110 C111 H11F 108.5 . .
C112 C111 H11G 108.5 . .
C110 C111 H11G 108.5 . .
H11F C111 H11G 107.5 . .
C113 C112 C111 112.7(13) . .
C113 C112 H11H 109.1 . .
C111 C112 H11H 109.1 . .
C113 C112 H11I 109.1 . .
C111 C112 H11I 109.1 . .
H11H C112 H11I 107.8 . .
C112 C113 C20 110.4(12) . 2_756
C112 C113 H11K 109.6 . .
C20 C113 H11K 109.6 2_756 .
C112 C113 H11L 109.6 . .
C20 C113 H11L 109.6 2_756 .
H11K C113 H11L 108.1 . .
C115 C114 H11M 109.5 . .
C115 C114 H11N 109.5 . .
H11M C114 H11N 109.5 . .
C115 C114 H11O 109.5 . .
H11M C114 H11O 109.5 . .
H11N C114 H11O 109.5 . .
O22 C115 O21 118.1(11) . .
O22 C115 C114 120.6(12) . .
O21 C115 C114 121.0(12) . .
C117 C116 H11P 109.5 . .
C117 C116 H11Q 109.5 . .
H11P C116 H11Q 109.5 . .
C117 C116 H11R 109.5 . .
H11P C116 H11R 109.5 . .
H11Q C116 H11R 109.5 . .
O23 C117 O24 123.0(14) . .
O23 C117 C116 119.9(13) . .
O24 C117 C116 117.1(14) . .
C119 C118 H11S 109.5 . .
C119 C118 H11T 109.5 . .
H11S C118 H11T 109.5 . .
C119 C118 H11U 109.5 . .
H11S C118 H11U 109.5 . .
H11T C118 H11U 109.5 . .
O27 C119 O28 118.5(11) . .
O27 C119 C118 122.2(11) . .
O28 C119 C118 119.0(11) . .
C121 C120 H12D 109.5 . .
C121 C120 H12E 109.5 . .
H12D C120 H12E 109.5 . .
C121 C120 H12F 109.5 . .
H12D C120 H12F 109.5 . .
H12E C120 H12F 109.5 . .
O25 C121 O26 128.1(17) . .
O25 C121 C120 117.2(15) . .
O26 C121 C120 114.7(18) . .
C123 C122 H12G 109.5 . .
C123 C122 H12H 109.5 . .
H12G C122 H12H 109.5 . .
C123 C122 H12I 109.5 . .
H12G C122 H12I 109.5 . .
H12H C122 H12I 109.5 . .
O29 C123 O30 120.1(14) . .
O29 C123 C122 123.9(14) . .
O30 C123 C122 116.1(14) . .
C125 C124 H12J 109.5 . .
C125 C124 H12K 109.5 . .
H12J C124 H12K 109.5 . .
C125 C124 H12L 109.5 . .
H12J C124 H12L 109.5 . .
H12K C124 H12L 109.5 . .
O31 C125 O32 123.6(16) . .
O31 C125 C124 120.0(15) . .
O32 C125 C124 116.3(15) . .
C127 C126 H12M 109.5 . .
C127 C126 H12N 109.5 . .
H12M C126 H12N 109.5 . .
C127 C126 H12O 109.5 . .
H12M C126 H12O 109.5 . .
H12N C126 H12O 109.5 . .
O34 C127 O33 126.4(13) . .
O34 C127 C126 116.0(12) . .
O33 C127 C126 117.6(12) . .
C129 C128 H12P 109.5 . .
C129 C128 H12Q 109.5 . .
H12P C128 H12Q 109.5 . .
C129 C128 H12R 109.5 . .
H12P C128 H12R 109.5 . .
H12Q C128 H12R 109.5 . .
O37 C129 O38 120.5(14) . .
O37 C129 C128 118.8(17) . .
O38 C129 C128 120.6(17) . .
C131 C130 H13A 109.5 . .
C131 C130 H13B 109.5 . .
H13A C130 H13B 109.5 . .
C131 C130 H13C 109.5 . .
H13A C130 H13C 109.5 . .
H13B C130 H13C 109.5 . .
O36 C131 O35 120.8(11) . .
O36 C131 C130 120.7(13) . .
O35 C131 C130 118.5(12) . .
C133 C132 H13D 109.5 . .
C133 C132 H13E 109.5 . .
H13D C132 H13E 109.5 . .
C133 C132 H13F 109.5 . .
H13D C132 H13F 109.5 . .
H13E C132 H13F 109.5 . .
O39 C133 O40 120.9(15) . .
O39 C133 C132 118.9(16) . .
O40 C133 C132 120.2(16) . .
O39 C133 Cd5 56.8(8) . .
O40 C133 Cd5 64.1(8) . .
C132 C133 Cd5 174.9(13) . .
C135 C134 H13G 109.5 . .
C135 C134 H13H 109.5 . .
H13G C134 H13H 109.5 . .
C135 C134 H13I 109.5 . .
H13G C134 H13I 109.5 . .
H13H C134 H13I 109.5 . .
O42 C135 O41 122.4(13) . .
O42 C135 C134 118.2(12) . .
O41 C135 C134 119.4(13) . .
C137 C136 H13J 109.5 . .
C137 C136 H13K 109.5 . .
H13J C136 H13K 109.5 . .
C137 C136 H13L 109.5 . .
H13J C136 H13L 109.5 . .
H13K C136 H13L 109.5 . .
O45 C137 O46 123.2(13) . .
O45 C137 C136 118.3(13) . .
O46 C137 C136 118.2(12) . .
C139 C138 H13M 109.5 . .
C139 C138 H13N 109.5 . .
H13M C138 H13N 109.5 . .
C139 C138 H13O 109.5 . .
H13M C138 H13O 109.5 . .
H13N C138 H13O 109.5 . .
O44 C139 O43 124.4(13) . .
O44 C139 C138 117.4(11) . .
O43 C139 C138 118.2(12) . .
C141 C140 H14B 109.5 . .
C141 C140 H14C 109.5 . .
H14B C140 H14C 109.5 . .
C141 C140 H14D 109.5 . .
H14B C140 H14D 109.5 . .
H14C C140 H14D 109.5 . .
O48 C141 O47 122.1(12) . .
O48 C141 C140 121.4(12) . .
O47 C141 C140 116.4(11) . .
C143 O50 C143 116(3) 2_756 .
C143 C142 H14E 109.5 . .
C143 C142 H14F 109.5 . .
H14E C142 H14F 109.5 . .
C143 C142 H14G 109.5 . .
H14E C142 H14G 109.5 . .
H14F C142 H14G 109.5 . .
C142 C143 O50 102(2) . .
C142 C143 H14H 111.3 . .
O50 C143 H14H 111.3 . .
C142 C143 H14I 111.3 . .
O50 C143 H14I 111.3 . .
H14H C143 H14I 109.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O4 2.330(9) .
La1 O24 2.367(9) .
La1 O2 2.375(8) .
La1 O28 2.465(8) .
La1 O21 2.475(10) .
La1 O26 2.490(10) .
La1 N2 2.616(11) .
La1 O1 2.682(9) .
La1 Cd1 3.7379(16) .
La1 Cd11 3.794(2) .
La2 O12 2.356(8) .
La2 O32 2.373(10) .
La2 O10 2.386(9) .
La2 O33 2.391(9) .
La2 O35 2.462(10) .
La2 O37 2.488(12) .
La2 N6 2.638(11) .
La2 O9 2.661(11) .
La2 Cd4 3.7222(19) .
La3 O42 2.346(10) .
La3 O44 2.391(9) .
La3 O16 2.399(8) .
La3 O18 2.404(8) .
La3 O47 2.465(9) .
La3 O45 2.470(9) .
La3 O15 2.625(9) .
La3 N9 2.648(12) .
La3 Cd7 3.7781(19) .
Cd1 N3 2.284(11) .
Cd1 O6 2.291(8) .
Cd1 O28 2.310(9) .
Cd1 O25 2.311(10) .
Cd1 O4 2.369(8) .
Cd1 O3 2.563(9) .
Cd2 O6 2.301(9) .
Cd2 O30 2.331(11) .
Cd2 O25 2.349(10) .
Cd2 O5 2.413(12) .
Cd2 Cl6 2.490(4) .
Cd2 O29 2.507(10) .
Cd3 O31 2.286(11) .
Cd3 N5 2.309(11) .
Cd3 O10 2.359(8) .
Cd3 O27 2.375(8) .
Cd3 O34 2.387(10) .
Cd3 O29 2.499(11) .
Cd4 O14 2.293(9) .
Cd4 N7 2.320(12) .
Cd4 O38 2.321(10) .
Cd4 O35 2.321(9) .
Cd4 O12 2.323(9) .
Cd4 O11 2.557(10) .
Cd5 O14 2.285(10) .
Cd5 O39 2.309(12) .
Cd5 O38 2.314(10) .
Cd5 O13 2.463(10) .
Cd5 O40 2.472(10) .
Cd5 Cl5 2.523(4) .
Cd5 C133 2.747(17) .
Cd6 O41 2.269(9) .
Cd6 N8 2.296(11) .
Cd6 O43 2.338(11) .
Cd6 O16 2.339(9) .
Cd6 O36 2.408(9) .
Cd6 O40 2.555(10) .
Cd7 O7 2.273(8) 2_756
Cd7 O47 2.330(9) .
Cd7 N4 2.334(13) 2_756
Cd7 O46 2.343(9) .
Cd7 O18 2.358(8) .
Cd7 O17 2.512(9) .
Cd8 O7 2.326(9) 2_756
Cd8 O46 2.332(8) .
Cd8 O8 2.457(8) 2_756
Cd8 Cl4 2.574(4) .
Cd8 Cl7 2.581(4) 3_767
Cd8 Cl7 2.655(4) .
Cd9 N10 2.315(11) .
Cd9 O20 2.320(8) .
Cd9 O48 2.336(8) .
Cd9 Cl3 2.641(4) .
Cd9 Cl2 2.674(4) .
Cd9 Cl4 2.855(4) .
Cd10 O20 2.335(9) .
Cd10 O22 2.374(9) .
Cd10 O19 2.463(8) .
Cd10 O49 2.469(10) .
Cd10 Cl1 2.495(4) .
Cd10 Cl3 2.592(4) .
Cd11 N1 2.262(9) .
Cd11 O23 2.266(10) .
Cd11 O2 2.336(8) .
Cd11 O22 2.345(9) .
Cd11 Cl2 2.584(4) .
Cd11 O21 2.642(9) .
Cl7 Cd8 2.581(4) 3_767
N1 C8 1.315(17) .
N1 C9 1.495(16) .
N2 C19 1.268(16) .
N2 C20 1.530(17) .
N3 C28 1.300(15) .
N3 C29 1.504(15) .
N4 C35 1.239(17) .
N4 C34 1.485(18) .
N4 Cd7 2.334(13) 2_756
N5 C50 1.307(17) .
N5 C51 1.509(16) .
N6 C61 1.298(16) .
N6 C62 1.519(17) .
N7 C72 1.253(19) .
N7 C73 1.49(2) .
N8 C84 1.299(17) .
N8 C85 1.520(15) .
N9 C97 1.293(18) .
N9 C98 1.453(16) .
N10 C108 1.315(16) .
N10 C109 1.490(16) .
O1 C2 1.389(16) .
O1 C1 1.469(17) .
O2 C7 1.330(15) .
O3 C13 1.372(15) .
O3 C12 1.469(16) .
O4 C18 1.347(15) .
O5 C22 1.385(19) .
O5 C21 1.457(18) .
O6 C27 1.281(15) .
O7 C41 1.326(15) .
O7 Cd7 2.273(8) 2_756
O7 Cd8 2.326(9) 2_756
O8 C40 1.385(17) .
O8 C42 1.479(18) .
O8 Cd8 2.457(8) 2_756
O9 C44 1.379(17) .
O9 C43 1.508(18) .
O10 C49 1.335(16) .
O11 C55 1.410(18) .
O11 C54 1.516(19) .
O12 C60 1.341(14) .
O13 C66 1.40(2) .
O13 C65 1.47(2) .
O14 C71 1.327(16) .
O15 C78 1.440(17) .
O15 C77 1.452(18) .
O16 C83 1.407(15) .
O17 C89 1.355(16) .
O17 C88 1.459(17) .
O18 C96 1.314(15) .
O19 C102 1.405(16) .
O19 C101 1.458(17) .
O20 C107 1.343(14) .
O21 C115 1.323(16) .
O22 C115 1.261(14) .
O23 C117 1.267(17) .
O24 C117 1.290(16) .
O25 C121 1.22(2) .
O26 C121 1.262(18) .
O27 C119 1.278(14) .
O28 C119 1.314(14) .
O29 C123 1.253(18) .
O30 C123 1.290(18) .
O31 C125 1.248(17) .
O32 C125 1.260(17) .
O33 C127 1.284(15) .
O34 C127 1.265(15) .
O35 C131 1.323(16) .
O36 C131 1.281(16) .
O37 C129 1.261(19) .
O38 C129 1.350(19) .
O39 C133 1.29(2) .
O40 C133 1.296(19) .
O41 C135 1.307(16) .
O42 C135 1.288(17) .
O43 C139 1.282(15) .
O44 C139 1.276(15) .
O45 C137 1.253(15) .
O46 C137 1.330(16) .
O47 C141 1.299(15) .
O48 C141 1.236(14) .
O49 H49A 0.8200 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.42(2) .
C2 C7 1.433(19) .
C3 C4 1.39(2) .
C3 H3A 0.9300 .
C4 C5 1.40(2) .
C4 H4B 0.9300 .
C5 C6 1.374(19) .
C5 H5A 0.9300 .
C6 C7 1.470(18) .
C6 C8 1.487(19) .
C8 H8A 0.9300 .
C9 C10 1.56(2) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.55(2) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C11 1.50(3) 2_756
C11 H11B 0.9700 .
C11 H11C 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.388(18) .
C13 C18 1.427(18) .
C14 C15 1.477(19) .
C14 H14A 0.9300 .
C15 C16 1.45(2) .
C15 H15A 0.9300 .
C16 C17 1.441(19) .
C16 H16A 0.9300 .
C17 C18 1.454(17) .
C17 C19 1.491(18) .
C19 H19A 0.9300 .
C20 C113 1.59(2) 2_756
C20 H20B 0.9700 .
C20 H20C 0.9700 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.45(2) .
C22 C27 1.481(18) .
C23 C24 1.40(2) .
C23 H23A 0.9300 .
C24 C25 1.39(2) .
C24 H24A 0.9300 .
C25 C26 1.426(19) .
C25 H25A 0.9300 .
C26 C27 1.473(19) .
C26 C28 1.482(17) .
C28 H28A 0.9300 .
C29 C30 1.514(18) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.536(18) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.504(19) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.56(2) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.52(2) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.456(19) .
C35 H35A 0.9300 .
C36 C41 1.447(19) .
C36 C37 1.47(2) .
C37 C38 1.41(2) .
C37 H37A 0.9300 .
C38 C39 1.47(2) .
C38 H38A 0.9300 .
C39 C40 1.43(2) .
C39 H39A 0.9300 .
C40 C41 1.510(19) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 C49 1.429(19) .
C44 C45 1.45(2) .
C45 C46 1.36(2) .
C45 H45A 0.9300 .
C46 C47 1.41(2) .
C46 H46A 0.9300 .
C47 C48 1.454(5) .
C47 H47A 0.9300 .
C48 C49 1.41(2) .
C48 C50 1.469(19) .
C50 H50A 0.9300 .
C51 C52 1.549(19) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.572(19) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C100 1.55(2) 2_756
C53 H53B 0.9700 .
C53 H53C 0.9700 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 C56 1.38(2) .
C55 C60 1.491(19) .
C56 C57 1.39(3) .
C56 H56A 0.9300 .
C57 C58 1.42(3) .
C57 H57A 0.9300 .
C58 C59 1.41(2) .
C58 H58A 0.9300 .
C59 C60 1.44(2) .
C59 C61 1.50(2) .
C61 H61A 0.9300 .
C62 C63 1.57(2) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 C64 1.584(19) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 C87 1.58(2) 2_756
C64 H64B 0.9700 .
C64 H64C 0.9700 .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C66 C67 1.41(2) .
C66 C71 1.43(2) .
C67 C68 1.41(3) .
C67 H67A 0.9300 .
C68 C69 1.43(2) .
C68 H68A 0.9300 .
C69 C70 1.44(2) .
C69 H69A 0.9300 .
C70 C71 1.43(2) .
C70 C72 1.47(2) .
C72 H72A 0.9300 .
C73 C74 1.454(5) .
C73 H73A 0.9700 .
C73 H73B 0.9700 .
C74 C75 1.63(3) .
C74 C76 1.67(3) .
C74 H74A 0.9700 .
C74 H74B 0.9700 .
C75 C75 1.06(5) 2_756
C75 H75B 0.9700 .
C75 H75C 0.9700 .
C76 C76 1.18(6) 2_756
C76 H76A 0.9700 .
C76 H76B 0.9700 .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C78 C79 1.36(2) .
C78 C83 1.41(2) .
C79 C80 1.40(2) .
C79 H79A 0.9300 .
C80 C81 1.40(2) .
C80 H80A 0.9300 .
C81 C82 1.47(2) .
C81 H81A 0.9300 .
C82 C84 1.455(5) .
C82 C83 1.460(19) .
C84 H84A 0.9300 .
C85 C86 1.513(19) .
C85 H85A 0.9700 .
C85 H85B 0.9700 .
C86 C87 1.554(19) .
C86 H86A 0.9700 .
C86 H86B 0.9700 .
C87 C64 1.58(2) 2_756
C87 H87B 0.9700 .
C87 H87C 0.9700 .
C88 H88A 0.9600 .
C88 H88B 0.9600 .
C88 H88C 0.9600 .
C89 C92 1.42(2) .
C89 C96 1.450(18) .
C92 C93 1.46(2) .
C92 H92B 0.9300 .
C93 C94 1.50(3) .
C93 H93A 0.9300 .
C94 C95 1.39(2) .
C94 H94A 0.9300 .
C95 C96 1.45(2) .
C95 C97 1.49(2) .
C97 H97A 0.9300 .
C98 C99 1.56(2) .
C98 H98A 0.9700 .
C98 H98B 0.9700 .
C99 C100 1.621(19) .
C99 H99A 0.9700 .
C99 H99B 0.9700 .
C100 C53 1.55(2) 2_756
C100 H10D 0.9700 .
C100 H10E 0.9700 .
C101 H10F 0.9600 .
C101 H10G 0.9600 .
C101 H10H 0.9600 .
C102 C103 1.383(18) .
C102 C107 1.476(18) .
C103 C104 1.383(19) .
C103 H10I 0.9300 .
C104 C105 1.376(19) .
C104 H10J 0.9300 .
C105 C106 1.357(18) .
C105 H10K 0.9300 .
C106 C107 1.444(18) .
C106 C108 1.523(19) .
C108 H10L 0.9300 .
C109 C110 1.534(19) .
C109 H10M 0.9700 .
C109 H10N 0.9700 .
C110 C111 1.575(18) .
C110 H11D 0.9700 .
C110 H11E 0.9700 .
C111 C112 1.57(2) .
C111 H11F 0.9700 .
C111 H11G 0.9700 .
C112 C113 1.532(19) .
C112 H11H 0.9700 .
C112 H11I 0.9700 .
C113 C20 1.59(2) 2_756
C113 H11K 0.9700 .
C113 H11L 0.9700 .
C114 C115 1.464(18) .
C114 H11M 0.9600 .
C114 H11N 0.9600 .
C114 H11O 0.9600 .
C116 C117 1.49(2) .
C116 H11P 0.9600 .
C116 H11Q 0.9600 .
C116 H11R 0.9600 .
C118 C119 1.515(19) .
C118 H11S 0.9600 .
C118 H11T 0.9600 .
C118 H11U 0.9600 .
C120 C121 1.56(3) .
C120 H12D 0.9600 .
C120 H12E 0.9600 .
C120 H12F 0.9600 .
C122 C123 1.51(2) .
C122 H12G 0.9600 .
C122 H12H 0.9600 .
C122 H12I 0.9600 .
C124 C125 1.51(2) .
C124 H12J 0.9600 .
C124 H12K 0.9600 .
C124 H12L 0.9600 .
C126 C127 1.54(2) .
C126 H12M 0.9600 .
C126 H12N 0.9600 .
C126 H12O 0.9600 .
C128 C129 1.52(3) .
C128 H12P 0.9600 .
C128 H12Q 0.9600 .
C128 H12R 0.9600 .
C130 C131 1.535(19) .
C130 H13A 0.9600 .
C130 H13B 0.9600 .
C130 H13C 0.9600 .
C132 C133 1.52(2) .
C132 H13D 0.9600 .
C132 H13E 0.9600 .
C132 H13F 0.9600 .
C134 C135 1.50(2) .
C134 H13G 0.9600 .
C134 H13H 0.9600 .
C134 H13I 0.9600 .
C136 C137 1.57(2) .
C136 H13J 0.9600 .
C136 H13K 0.9600 .
C136 H13L 0.9600 .
C138 C139 1.55(2) .
C138 H13M 0.9600 .
C138 H13N 0.9600 .
C138 H13O 0.9600 .
C140 C141 1.573(19) .
C140 H14B 0.9600 .
C140 H14C 0.9600 .
C140 H14D 0.9600 .
O50 C143 1.58(3) 2_756
O50 C143 1.58(3) .
C142 C143 1.51(4) .
C142 H14E 0.9600 .
C142 H14F 0.9600 .
C142 H14G 0.9600 .
C143 H14H 0.9700 .
C143 H14I 0.9700 .
