#------------------------------------------------------------------------------
#$Date: 2019-10-14 10:15:40 +0300 (Mon, 14 Oct 2019) $
#$Revision: 219327 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/45/7234575.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_7234575
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 Nd3 O49), C4 H10 O'
_chemical_formula_sum            'C280 H356 Cd22 Cl14 N20 Nd6 O99'
_chemical_formula_weight         9420.39
_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                 97.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.724(5)
_cell_length_b                   24.125(5)
_cell_length_c                   39.007(8)
_cell_measurement_reflns_used    55981
_cell_measurement_temperature    190(1)
_cell_measurement_theta_max      28.3575
_cell_measurement_theta_min      1.2429
_cell_volume                     23061(8)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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    0.0908
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            39887
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.793
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.666752
_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    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             9244
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.983
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1990
_refine_ls_number_reflns         39887
_refine_ls_number_restraints     1333
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                26788
_reflns_number_total             39887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-1589.cif
_cod_data_source_block           complex-2
_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        23062(8)
_cod_original_sg_symbol_Hall     -P2yac
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7234575
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
Nd1 Nd 1.471651(17) 0.417045(16) 0.866064(10) 0.02537(10) Uani 1 1 d U . .
Nd2 Nd 1.350769(17) 0.028377(16) 0.874053(10) 0.02671(10) Uani 1 1 d U . .
Nd3 Nd 1.020487(16) 0.259016(16) 0.885219(10) 0.02618(10) Uani 1 1 d U . .
Cd1 Cd 1.57051(2) 0.30321(2) 0.882065(14) 0.03227(14) Uani 1 1 d U . .
Cd2 Cd 1.56838(3) 0.21837(2) 0.957092(15) 0.03880(16) Uani 1 1 d U . .
Cd3 Cd 1.45153(2) 0.14709(2) 0.870578(14) 0.03194(14) Uani 1 1 d U . .
Cd4 Cd 1.22119(3) -0.03990(2) 0.882959(14) 0.03449(15) Uani 1 1 d U . .
Cd5 Cd 1.15577(3) -0.01379(3) 0.957100(15) 0.03959(16) Uani 1 1 d U . .
Cd6 Cd 1.10142(2) 0.12109(2) 0.880133(15) 0.03350(15) Uani 1 1 d U . .
Cd7 Cd 0.98833(2) 0.40955(2) 0.884509(14) 0.03191(14) Uani 1 1 d U . .
Cd8 Cd 1.03095(2) 0.49163(2) 0.958564(14) 0.03234(14) Uani 1 1 d U . .
Cd9 Cd 1.17682(2) 0.46981(2) 0.884988(14) 0.03145(14) Uani 1 1 d U . .
Cd10 Cd 1.29030(2) 0.45117(2) 0.950209(14) 0.03377(15) Uani 1 1 d U . .
Cd11 Cd 1.33052(2) 0.47570(2) 0.853840(14) 0.03124(14) Uani 1 1 d U . .
Cl1 Cl 1.35290(10) 0.41401(9) 0.99834(5) 0.0509(6) Uani 1 1 d U . .
Cl2 Cl 1.23161(8) 0.44943(8) 0.83405(5) 0.0368(5) Uani 1 1 d U . .
Cl3 Cl 1.21130(9) 0.38905(8) 0.92573(5) 0.0411(5) Uani 1 1 d U . .
Cl4 Cl 1.12460(8) 0.50372(9) 0.94044(5) 0.0408(5) Uani 1 1 d U . .
Cl5 Cl 1.20253(10) -0.07256(10) 1.00333(6) 0.0551(6) Uani 1 1 d U . .
Cl6 Cl 1.61863(12) 0.25092(12) 1.01067(6) 0.0752(9) Uani 1 1 d U . .
Cl7 Cl 0.93488(8) 0.49161(9) 0.97922(5) 0.0422(5) Uani 1 1 d U . .
N1 N 1.3268(3) 0.5687(2) 0.85446(15) 0.0309(15) Uani 1 1 d U . .
N2 N 1.5172(3) 0.4965(2) 0.83773(15) 0.0304(15) Uani 1 1 d U . .
N3 N 1.6349(3) 0.2865(3) 0.84797(15) 0.0340(16) Uani 1 1 d U . .
N4 N 1.5519(3) 0.4517(3) 0.66385(16) 0.0375(16) Uani 1 1 d U . .
N5 N 1.5321(3) 0.1101(3) 0.85951(16) 0.0339(16) Uani 1 1 d U . .
N6 N 1.4059(3) -0.0393(3) 0.84242(16) 0.0344(16) Uani 1 1 d U . .
N7 N 1.1807(3) -0.0978(3) 0.84133(18) 0.0438(18) Uani 1 1 d U . .
N8 N 1.0396(3) 0.0518(2) 0.86635(15) 0.0329(15) Uani 1 1 d U . .
N9 N 0.9377(3) 0.2138(2) 0.85066(17) 0.0368(16) Uani 1 1 d U . .
N10 N 1.1489(3) 0.5562(3) 0.86891(15) 0.0306(15) Uani 1 1 d U . .
O1 O 1.5113(2) 0.4832(2) 0.91599(13) 0.0394(14) Uani 1 1 d U . .
O2 O 1.4199(2) 0.49474(19) 0.87656(12) 0.0317(12) Uani 1 1 d U . .
O3 O 1.6421(2) 0.3601(2) 0.91744(14) 0.0392(13) Uani 1 1 d U . .
O4 O 1.5638(2) 0.3990(2) 0.87241(13) 0.0333(13) Uani 1 1 d U . .
O5 O 1.6325(2) 0.1465(2) 0.95140(15) 0.0482(15) Uani 1 1 d U . .
O6 O 1.6108(2) 0.2290(2) 0.91049(13) 0.0374(13) Uani 1 1 d U . .
O7 O 1.5094(2) 0.4973(2) 0.59637(13) 0.0364(13) Uani 1 1 d U . .
O8 O 1.4866(2) 0.5866(2) 0.55899(13) 0.0410(14) Uani 1 1 d U . .
O9 O 1.4114(2) -0.0226(2) 0.92371(14) 0.0449(15) Uani 1 1 d U . .
O10 O 1.4421(2) 0.0552(2) 0.88641(13) 0.0327(12) Uani 1 1 d U . .
O11 O 1.2594(2) -0.1268(2) 0.91165(14) 0.0409(14) Uani 1 1 d U . .
O12 O 1.3104(2) -0.05787(19) 0.87525(12) 0.0319(12) Uani 1 1 d U . .
O13 O 1.0673(2) -0.0567(2) 0.94516(15) 0.0513(16) Uani 1 1 d U . .
O14 O 1.1462(2) -0.0599(2) 0.90695(13) 0.0386(14) Uani 1 1 d U . .
O15 O 0.9653(2) 0.2220(2) 0.93137(14) 0.0421(15) Uani 1 1 d U . .
O16 O 1.0240(2) 0.16336(19) 0.89610(13) 0.0353(13) Uani 1 1 d U . .
O17 O 0.8952(2) 0.4087(2) 0.89987(13) 0.0384(14) Uani 1 1 d U . .
O18 O 0.9476(2) 0.3226(2) 0.87895(13) 0.0360(13) Uani 1 1 d U . .
O19 O 1.3355(2) 0.5398(2) 0.95305(14) 0.0436(14) Uani 1 1 d U . .
O20 O 1.2503(2) 0.5149(2) 0.91148(13) 0.0331(12) Uani 1 1 d U . .
O21 O 1.3808(2) 0.38156(19) 0.86999(13) 0.0356(13) Uani 1 1 d U . .
O22 O 1.3326(2) 0.4265(2) 0.90429(13) 0.0378(13) Uani 1 1 d U . .
O23 O 1.3479(2) 0.4553(2) 0.80060(13) 0.0384(13) Uani 1 1 d U . .
O24 O 1.4304(2) 0.4163(2) 0.80957(13) 0.0391(14) Uani 1 1 d U . .
O25 O 1.5317(2) 0.2971(2) 0.93112(13) 0.0402(14) Uani 1 1 d U . .
O26 O 1.4774(2) 0.3701(2) 0.92092(13) 0.0458(15) Uani 1 1 d U . .
O27 O 1.4896(2) 0.2323(2) 0.85691(13) 0.0333(12) Uani 1 1 d U . .
O28 O 1.4884(2) 0.3225(2) 0.85063(12) 0.0313(12) Uani 1 1 d U . .
O29 O 1.4961(2) 0.1589(2) 0.92905(13) 0.0411(14) Uani 1 1 d U . .
O30 O 1.5088(3) 0.1695(3) 0.98425(15) 0.0632(19) Uani 1 1 d U . .
O31 O 1.3896(2) 0.2022(2) 0.89193(15) 0.0455(15) Uani 1 1 d U . .
O32 O 1.3470(2) 0.1235(2) 0.88207(15) 0.0463(15) Uani 1 1 d U . .
O33 O 1.3488(2) 0.0650(2) 0.81926(12) 0.0328(13) Uani 1 1 d U . .
O34 O 1.4060(2) 0.1368(2) 0.81599(13) 0.0349(13) Uani 1 1 d U . .
O35 O 1.2529(2) 0.0363(2) 0.85658(14) 0.0370(13) Uani 1 1 d U . .
O36 O 1.1704(2) 0.0604(2) 0.86454(13) 0.0365(13) Uani 1 1 d U . .
O37 O 1.3149(2) 0.0406(2) 0.92790(13) 0.0380(13) Uani 1 1 d U . .
O38 O 1.2337(2) 0.0049(2) 0.93441(13) 0.0399(14) Uani 1 1 d U . .
O39 O 1.1244(3) 0.0517(3) 0.99145(15) 0.0565(17) Uani 1 1 d U . .
O40 O 1.1124(2) 0.0715(2) 0.93649(13) 0.0404(14) Uani 1 1 d U . .
O41 O 1.1672(2) 0.1677(2) 0.91129(14) 0.0384(13) Uani 1 1 d U . .
O42 O 1.1120(2) 0.2398(2) 0.90074(13) 0.0355(13) Uani 1 1 d U . .
O43 O 1.0948(2) 0.1614(2) 0.82680(13) 0.0403(14) Uani 1 1 d U . .
O44 O 1.0470(2) 0.2383(2) 0.83209(13) 0.0345(13) Uani 1 1 d U . .
O45 O 1.0434(2) 0.3110(2) 0.93775(13) 0.0382(13) Uani 1 1 d U . .
O46 O 1.0255(2) 0.4002(2) 0.94044(12) 0.0331(13) Uani 1 1 d U . .
O47 O 1.0501(2) 0.34850(19) 0.86721(13) 0.0322(12) Uani 1 1 d U . .
O48 O 1.0976(2) 0.4252(2) 0.86558(13) 0.0339(13) Uani 1 1 d U . .
O49 O 1.2305(2) 0.4918(2) 0.98724(14) 0.0502(16) Uani 1 1 d U . .
H49A H 1.2469 0.5161 0.9991 0.075 Uiso 1 1 calc R . .
C1 C 1.5515(4) 0.4708(4) 0.9448(2) 0.047(2) Uani 1 1 d U . .
H1A H 1.5379 0.4810 0.9659 0.071 Uiso 1 1 calc R . .
H1B H 1.5843 0.4912 0.9428 0.071 Uiso 1 1 calc R . .
H1C H 1.5594 0.4318 0.9451 0.071 Uiso 1 1 calc R . .
C2 C 1.4884(3) 0.5343(3) 0.9164(2) 0.037(2) Uani 1 1 d U . .
C3 C 1.5101(4) 0.5775(4) 0.9354(2) 0.055(3) Uani 1 1 d U . .
H3A H 1.5434 0.5733 0.9494 0.066 Uiso 1 1 calc R . .
C4 C 1.4830(4) 0.6291(4) 0.9343(2) 0.058(3) Uani 1 1 d U . .
H4B H 1.4986 0.6591 0.9470 0.069 Uiso 1 1 calc R . .
C5 C 1.4334(4) 0.6344(3) 0.9144(2) 0.052(2) Uani 1 1 d U . .
H5A H 1.4146 0.6677 0.9147 0.062 Uiso 1 1 calc R . .
C6 C 1.4102(3) 0.5908(3) 0.8936(2) 0.0340(19) Uani 1 1 d U . .
C7 C 1.4375(3) 0.5388(3) 0.89516(19) 0.0323(19) Uani 1 1 d U . .
C8 C 1.3596(3) 0.6023(3) 0.8727(2) 0.0342(19) Uani 1 1 d U . .
H8A H 1.3487 0.6392 0.8721 0.041 Uiso 1 1 calc R . .
C9 C 1.2814(3) 0.5909(3) 0.83238(19) 0.037(2) Uani 1 1 d U . .
H9A H 1.2743 0.6284 0.8395 0.044 Uiso 1 1 calc R . .
H9B H 1.2492 0.5687 0.8342 0.044 Uiso 1 1 calc R . .
C10 C 1.2934(3) 0.5911(3) 0.79503(19) 0.0338(19) Uani 1 1 d U . .
H10A H 1.3119 0.5569 0.7907 0.041 Uiso 1 1 calc R . .
H10B H 1.3181 0.6214 0.7921 0.041 Uiso 1 1 calc R . .
C11 C 1.2428(3) 0.5969(3) 0.76830(19) 0.0364(19) Uani 1 1 d U . .
H11B H 1.2181 0.5664 0.7710 0.055 Uiso 1 1 calc R . .
H11C H 1.2242 0.6311 0.7724 0.055 Uiso 1 1 calc R . .
C12 C 1.6782(3) 0.3417(3) 0.9464(2) 0.041(2) Uani 1 1 d U . .
H12A H 1.6954 0.3732 0.9584 0.062 Uiso 1 1 calc R . .
H12B H 1.7056 0.3182 0.9388 0.062 Uiso 1 1 calc R . .
H12C H 1.6581 0.3214 0.9617 0.062 Uiso 1 1 calc R . .
C13 C 1.6509(3) 0.4121(3) 0.90400(19) 0.0288(18) Uani 1 1 d U . .
C14 C 1.6956(3) 0.4434(3) 0.91382(19) 0.0325(18) Uani 1 1 d U . .
H14A H 1.7227 0.4305 0.9307 0.039 Uiso 1 1 calc R . .
C15 C 1.7012(4) 0.4953(3) 0.8986(2) 0.042(2) Uani 1 1 d U . .
H15A H 1.7329 0.5160 0.9040 0.050 Uiso 1 1 calc R . .
C16 C 1.6584(3) 0.5151(3) 0.8754(2) 0.036(2) Uani 1 1 d U . .
H16A H 1.6612 0.5500 0.8656 0.043 Uiso 1 1 calc R . .
C17 C 1.6110(3) 0.4840(3) 0.86627(19) 0.0298(18) Uani 1 1 d U . .
C18 C 1.6076(3) 0.4322(3) 0.88007(19) 0.0291(18) Uani 1 1 d U . .
C19 C 1.5666(3) 0.5123(3) 0.84446(19) 0.036(2) Uani 1 1 d U . .
H19A H 1.5755 0.5454 0.8344 0.043 Uiso 1 1 calc R . .
C20 C 1.4817(3) 0.5338(3) 0.81491(19) 0.0338(19) Uani 1 1 d U . .
H20B H 1.4918 0.5719 0.8205 0.051 Uiso 1 1 calc R . .
H20C H 1.4442 0.5288 0.8191 0.051 Uiso 1 1 calc R . .
C21 C 1.6512(4) 0.1089(4) 0.9796(2) 0.069(3) Uani 1 1 d U . .
H21A H 1.6901 0.1117 0.9851 0.103 Uiso 1 1 calc R . .
H21B H 1.6415 0.0716 0.9728 0.103 Uiso 1 1 calc R . .
H21C H 1.6343 0.1186 0.9995 0.103 Uiso 1 1 calc R . .
C22 C 1.6614(3) 0.1473(3) 0.9243(2) 0.041(2) Uani 1 1 d U . .
C23 C 1.6977(4) 0.1083(4) 0.9172(2) 0.052(2) Uani 1 1 d U . .
H23A H 1.7055 0.0782 0.9320 0.062 Uiso 1 1 calc R . .
C24 C 1.7227(4) 0.1133(4) 0.8884(3) 0.057(3) Uani 1 1 d U . .
H24A H 1.7472 0.0863 0.8833 0.068 Uiso 1 1 calc R . .
C25 C 1.7120(4) 0.1579(3) 0.8666(2) 0.047(2) Uani 1 1 d U . .
H25A H 1.7294 0.1607 0.8470 0.056 Uiso 1 1 calc R . .
C26 C 1.6750(3) 0.1996(3) 0.8738(2) 0.0327(19) Uani 1 1 d U . .
C27 C 1.6464(3) 0.1945(3) 0.9019(2) 0.0315(18) Uani 1 1 d U . .
C28 C 1.6684(3) 0.2441(3) 0.84865(19) 0.0352(19) Uani 1 1 d U . .
H28A H 1.6903 0.2424 0.8310 0.042 Uiso 1 1 calc R . .
C29 C 1.6368(3) 0.3271(3) 0.81938(19) 0.0335(19) Uani 1 1 d U . .
H29A H 1.6705 0.3224 0.8094 0.040 Uiso 1 1 calc R . .
H29B H 1.6361 0.3645 0.8284 0.040 Uiso 1 1 calc R . .
C30 C 1.5884(3) 0.3185(3) 0.7917(2) 0.039(2) Uani 1 1 d U . .
H30A H 1.5934 0.2843 0.7794 0.047 Uiso 1 1 calc R . .
H30B H 1.5555 0.3149 0.8025 0.047 Uiso 1 1 calc R . .
C31 C 1.5816(3) 0.3659(3) 0.76612(19) 0.039(2) Uani 1 1 d U . .
H31A H 1.6153 0.3716 0.7563 0.047 Uiso 1 1 calc R . .
H31B H 1.5733 0.3998 0.7778 0.047 Uiso 1 1 calc R . .
C32 C 1.5348(4) 0.3523(4) 0.7370(2) 0.047(2) Uani 1 1 d U . .
H32A H 1.5446 0.3198 0.7246 0.057 Uiso 1 1 calc R . .
H32B H 1.5022 0.3436 0.7473 0.057 Uiso 1 1 calc R . .
C33 C 1.5226(4) 0.3993(3) 0.7118(2) 0.045(2) Uani 1 1 d U . .
H33A H 1.4913 0.3895 0.6953 0.054 Uiso 1 1 calc R . .
H33B H 1.5130 0.4319 0.7243 0.054 Uiso 1 1 calc R . .
C34 C 1.5695(4) 0.4134(3) 0.6927(2) 0.046(2) Uani 1 1 d U . .
H34A H 1.5984 0.4304 0.7084 0.055 Uiso 1 1 calc R . .
H34B H 1.5838 0.3797 0.6836 0.055 Uiso 1 1 calc R . .
C35 C 1.5597(3) 0.5033(4) 0.6689(2) 0.042(2) Uani 1 1 d U . .
H35A H 1.5784 0.5127 0.6904 0.050 Uiso 1 1 calc R . .
C36 C 1.5438(3) 0.5494(3) 0.6462(2) 0.042(2) Uani 1 1 d U . .
C37 C 1.5536(4) 0.6029(3) 0.6607(2) 0.048(2) Uani 1 1 d U . .
H37A H 1.5707 0.6061 0.6833 0.057 Uiso 1 1 calc R . .
C38 C 1.5387(4) 0.6499(4) 0.6424(2) 0.053(2) Uani 1 1 d U . .
H38A H 1.5443 0.6845 0.6528 0.063 Uiso 1 1 calc R . .
C39 C 1.5151(4) 0.6457(4) 0.6083(2) 0.052(2) Uani 1 1 d U . .
H39A H 1.5052 0.6777 0.5957 0.062 Uiso 1 1 calc R . .
C40 C 1.5063(3) 0.5944(3) 0.5928(2) 0.041(2) Uani 1 1 d U . .
C41 C 1.5199(3) 0.5455(3) 0.61167(18) 0.0281(17) Uani 1 1 d U . .
C42 C 1.4742(4) 0.6343(4) 0.5377(2) 0.059(3) Uani 1 1 d U . .
H42A H 1.4608 0.6228 0.5146 0.088 Uiso 1 1 calc R . .
H42B H 1.5065 0.6562 0.5375 0.088 Uiso 1 1 calc R . .
H42C H 1.4468 0.6560 0.5468 0.088 Uiso 1 1 calc R . .
C43 C 1.3940(4) -0.0570(4) 0.9491(2) 0.057(3) Uani 1 1 d U . .
H43A H 1.4162 -0.0504 0.9709 0.086 Uiso 1 1 calc R . .
H43B H 1.3975 -0.0951 0.9426 0.086 Uiso 1 1 calc R . .
H43C H 1.3566 -0.0491 0.9513 0.086 Uiso 1 1 calc R . .
C44 C 1.4659(4) -0.0170(4) 0.9242(2) 0.046(2) Uani 1 1 d U . .
C45 C 1.5059(4) -0.0502(4) 0.9435(2) 0.054(2) Uani 1 1 d U . .
H45A H 1.4953 -0.0788 0.9571 0.065 Uiso 1 1 calc R . .
C46 C 1.5590(5) -0.0406(4) 0.9424(3) 0.069(3) Uani 1 1 d U . .
H46A H 1.5851 -0.0602 0.9569 0.082 Uiso 1 1 calc R . .
C47 C 1.5754(4) -0.0017(4) 0.9198(3) 0.060(3) Uani 1 1 d U . .
H47A H 1.6121 0.0023 0.9175 0.072 Uiso 1 1 calc R . .
C48 C 1.5364(4) 0.0316(3) 0.9005(2) 0.042(2) Uani 1 1 d U . .
C49 C 1.4819(3) 0.0254(3) 0.9028(2) 0.037(2) Uani 1 1 d U . .
C50 C 1.5576(4) 0.0708(3) 0.8765(2) 0.042(2) Uani 1 1 d U . .
H50A H 1.5939 0.0662 0.8733 0.051 Uiso 1 1 calc R . .
C51 C 1.5619(3) 0.1383(3) 0.83483(19) 0.0335(19) Uani 1 1 d U . .
H51A H 1.5999 0.1271 0.8387 0.040 Uiso 1 1 calc R . .
H51B H 1.5603 0.1780 0.8385 0.040 Uiso 1 1 calc R . .
C52 C 1.5386(3) 0.1250(3) 0.79801(19) 0.0337(19) Uani 1 1 d U . .
H52A H 1.5460 0.0866 0.7932 0.040 Uiso 1 1 calc R . .
H52B H 1.4993 0.1299 0.7953 0.040 Uiso 1 1 calc R . .
C53 C 1.5622(3) 0.1614(3) 0.77244(19) 0.039(2) Uani 1 1 d U . .
H53B H 1.6016 0.1623 0.7784 0.058 Uiso 1 1 calc R . .
H53C H 1.5488 0.1988 0.7744 0.058 Uiso 1 1 calc R . .
C54 C 1.2308(4) -0.1647(4) 0.9309(2) 0.059(3) Uani 1 1 d U . .
H54A H 1.2563 -0.1828 0.9480 0.088 Uiso 1 1 calc R . .
H54B H 1.2127 -0.1919 0.9155 0.088 Uiso 1 1 calc R . .
H54C H 1.2044 -0.1449 0.9420 0.088 Uiso 1 1 calc R . .
C55 C 1.3030(4) -0.1484(4) 0.8979(2) 0.051(2) Uani 1 1 d U . .
C56 C 1.3188(5) -0.2017(4) 0.9002(3) 0.085(4) Uani 1 1 d U . .
H56A H 1.3008 -0.2261 0.9133 0.102 Uiso 1 1 calc R . .
C57 C 1.3607(6) -0.2210(5) 0.8840(4) 0.104(4) Uani 1 1 d U . .
H57A H 1.3687 -0.2587 0.8838 0.125 Uiso 1 1 calc R . .
C58 C 1.3913(5) -0.1826(4) 0.8677(3) 0.088(4) Uani 1 1 d U . .
H58A H 1.4221 -0.1943 0.8584 0.106 Uiso 1 1 calc R . .
C59 C 1.3759(4) -0.1261(4) 0.8652(2) 0.052(2) Uani 1 1 d U . .
C60 C 1.3304(3) -0.1094(3) 0.8791(2) 0.038(2) Uani 1 1 d U . .
C61 C 1.4078(3) -0.0909(3) 0.8455(2) 0.042(2) Uani 1 1 d U . .
H61A H 1.4330 -0.1090 0.8337 0.051 Uiso 1 1 calc R . .
C62 C 1.4444(3) -0.0159(3) 0.82000(19) 0.0340(19) Uani 1 1 d U . .
H62A H 1.4794 -0.0343 0.8248 0.041 Uiso 1 1 calc R . .
H62B H 1.4498 0.0233 0.8248 0.041 Uiso 1 1 calc R . .
C63 C 1.4211(3) -0.0241(3) 0.7817(2) 0.041(2) Uani 1 1 d U . .
H63A H 1.4203 -0.0634 0.7763 0.049 Uiso 1 1 calc R . .
H63B H 1.3839 -0.0104 0.7779 0.049 Uiso 1 1 calc R . .
C64 C 1.4549(4) 0.0060(3) 0.75791(19) 0.039(2) Uani 1 1 d U . .
H64B H 1.4929 -0.0045 0.7636 0.059 Uiso 1 1 calc R . .
H64C H 1.4522 0.0456 0.7614 0.059 Uiso 1 1 calc R . .
C65 C 1.0275(5) -0.0578(5) 0.9691(3) 0.087(4) Uani 1 1 d U . .
H65A H 1.0099 -0.0933 0.9680 0.131 Uiso 1 1 calc R . .
H65B H 1.0008 -0.0294 0.9630 0.131 Uiso 1 1 calc R . .
H65C H 1.0454 -0.0515 0.9921 0.131 Uiso 1 1 calc R . .
C66 C 1.0587(4) -0.0872(4) 0.9156(2) 0.048(2) Uani 1 1 d U . .
C67 C 1.0086(4) -0.1125(4) 0.9038(3) 0.064(3) Uani 1 1 d U . .
H67A H 0.9796 -0.1091 0.9166 0.077 Uiso 1 1 calc R . .
C68 C 1.0019(4) -0.1430(4) 0.8727(3) 0.063(3) Uani 1 1 d U . .
H68A H 0.9693 -0.1608 0.8650 0.075 Uiso 1 1 calc R . .
C69 C 1.0452(4) -0.1454(4) 0.8544(3) 0.060(3) Uani 1 1 d U . .
H69A H 1.0417 -0.1661 0.8341 0.073 Uiso 1 1 calc R . .
C70 C 1.0953(4) -0.1179(3) 0.8648(2) 0.042(2) Uani 1 1 d U . .
C71 C 1.1027(3) -0.0879(3) 0.8962(2) 0.036(2) Uani 1 1 d U . .
C72 C 1.1360(4) -0.1219(4) 0.8412(2) 0.051(2) Uani 1 1 d U . .
H72A H 1.1272 -0.1464 0.8229 0.061 Uiso 1 1 calc R . .
C73 C 1.2129(4) -0.1075(4) 0.8133(2) 0.062(3) Uani 1 1 d U . .
H73A H 1.1995 -0.1405 0.8008 0.074 Uiso 1 1 calc R . .
H73B H 1.2505 -0.1142 0.8230 0.074 Uiso 1 1 calc R . .
C74 C 1.2109(5) -0.0600(5) 0.7886(3) 0.077(3) Uani 1 1 d U . .
H74A H 1.2263 -0.0265 0.7997 0.093 Uiso 1 1 calc R A 1
H74B H 1.1741 -0.0527 0.7776 0.093 Uiso 1 1 calc R A 1
C75 C 1.2479(8) -0.0843(8) 0.7626(4) 0.044(3) Uani 0.484(12) 1 d PU . 1
H75B H 1.2839 -0.0727 0.7731 0.066 Uiso 0.484(12) 1 calc PR . 1
H75C H 1.2465 -0.1237 0.7675 0.066 Uiso 0.484(12) 1 calc PR . 1
C76 C 1.2555(7) -0.0399(7) 0.7645(4) 0.044(3) Uani 0.516(12) 1 d PU . 2
H76A H 1.2662 -0.0024 0.7715 0.066 Uiso 0.516(12) 1 calc PR . 2
H76B H 1.2875 -0.0631 0.7700 0.066 Uiso 0.516(12) 1 calc PR . 2
C77 C 0.9376(4) 0.2552(3) 0.9548(2) 0.051(2) Uani 1 1 d U . .
H77A H 0.9421 0.2383 0.9772 0.077 Uiso 1 1 calc R . .
H77B H 0.8995 0.2574 0.9461 0.077 Uiso 1 1 calc R . .
H77C H 0.9530 0.2918 0.9564 0.077 Uiso 1 1 calc R . .
C78 C 0.9513(3) 0.1662(3) 0.9294(2) 0.039(2) Uani 1 1 d U . .
C79 C 0.9123(4) 0.1429(4) 0.9451(2) 0.048(2) Uani 1 1 d U . .
H79A H 0.8920 0.1642 0.9587 0.058 Uiso 1 1 calc R . .
C80 C 0.9025(4) 0.0867(4) 0.9410(2) 0.059(3) Uani 1 1 d U . .
H80A H 0.8759 0.0697 0.9522 0.071 Uiso 1 1 calc R . .
C81 C 0.9319(4) 0.0565(4) 0.9206(2) 0.054(3) Uani 1 1 d U . .
H81A H 0.9243 0.0190 0.9174 0.065 Uiso 1 1 calc R . .
C82 C 0.9732(3) 0.0801(3) 0.9043(2) 0.042(2) Uani 1 1 d U . .
C83 C 0.9844(3) 0.1359(3) 0.9099(2) 0.038(2) Uani 1 1 d U . .
C84 C 0.9986(3) 0.0431(3) 0.8815(2) 0.039(2) Uani 1 1 d U . .
H84A H 0.9822 0.0086 0.8776 0.047 Uiso 1 1 calc R . .
C85 C 1.0532(3) 0.0101(3) 0.84145(18) 0.0332(19) Uani 1 1 d U . .
H85A H 1.0327 -0.0235 0.8443 0.040 Uiso 1 1 calc R . .
H85B H 1.0917 0.0013 0.8462 0.040 Uiso 1 1 calc R . .
C86 C 1.0406(4) 0.0299(3) 0.80532(19) 0.039(2) Uani 1 1 d U . .
H86A H 1.0552 0.0670 0.8036 0.046 Uiso 1 1 calc R . .
H86B H 1.0013 0.0318 0.7991 0.046 Uiso 1 1 calc R . .
C87 C 1.0644(4) -0.0078(3) 0.77998(19) 0.039(2) Uani 1 1 d U . .
H87B H 1.0545 -0.0458 0.7844 0.059 Uiso 1 1 calc R . .
H87C H 1.1039 -0.0052 0.7840 0.059 Uiso 1 1 calc R . .
C88 C 0.8640(4) 0.4578(4) 0.9021(2) 0.057(3) Uani 1 1 d U . .
H88A H 0.8397 0.4528 0.9191 0.085 Uiso 1 1 calc R . .
H88B H 0.8432 0.4653 0.8800 0.085 Uiso 1 1 calc R . .
H88C H 0.8881 0.4883 0.9087 0.085 Uiso 1 1 calc R . .
C89 C 0.8665(3) 0.3613(4) 0.8933(2) 0.044(2) Uani 1 1 d U . .
C92 C 0.8116(4) 0.3559(4) 0.8982(3) 0.061(3) Uani 1 1 d U . .
H92B H 0.7936 0.3860 0.9064 0.074 Uiso 1 1 calc R . .
C93 C 0.7836(4) 0.3064(4) 0.8909(3) 0.073(3) Uani 1 1 d U . .
H93A H 0.7474 0.3026 0.8947 0.087 Uiso 1 1 calc R . .
C94 C 0.8121(4) 0.2622(4) 0.8775(3) 0.065(3) Uani 1 1 d U . .
H94A H 0.7939 0.2291 0.8714 0.078 Uiso 1 1 calc R . .
C95 C 0.8671(4) 0.2674(4) 0.8733(2) 0.048(2) Uani 1 1 d U . .
C96 C 0.8950(3) 0.3167(3) 0.8812(2) 0.040(2) Uani 1 1 d U . .
C97 C 0.8890(3) 0.2214(3) 0.8563(2) 0.045(2) Uani 1 1 d U . .
H97A H 0.8644 0.1936 0.8484 0.053 Uiso 1 1 calc R . .
C98 C 0.9454(3) 0.1669(3) 0.82706(19) 0.040(2) Uani 1 1 d U . .
H98A H 0.9825 0.1530 0.8319 0.048 Uiso 1 1 calc R . .
H98B H 0.9206 0.1370 0.8307 0.048 Uiso 1 1 calc R . .
C99 C 0.9349(3) 0.1858(3) 0.79089(19) 0.039(2) Uani 1 1 d U . .
H99A H 0.9551 0.2198 0.7885 0.047 Uiso 1 1 calc R . .
H99B H 0.8964 0.1942 0.7852 0.047 Uiso 1 1 calc R . .
C100 C 0.9513(3) 0.1424(3) 0.76515(19) 0.037(2) Uani 1 1 d U . .
H10D H 0.9902 0.1354 0.7701 0.056 Uiso 1 1 calc R . .
H10E H 0.9324 0.1079 0.7683 0.056 Uiso 1 1 calc R . .
C101 C 1.3826(4) 0.5517(4) 0.9782(2) 0.060(3) Uani 1 1 d U . .
H10F H 1.4009 0.5840 0.9712 0.090 Uiso 1 1 calc R . .
H10G H 1.4072 0.5207 0.9798 0.090 Uiso 1 1 calc R . .
H10H H 1.3710 0.5583 1.0004 0.090 Uiso 1 1 calc R . .
C102 C 1.2996(3) 0.5833(3) 0.94431(18) 0.0324(19) Uani 1 1 d U . .
C103 C 1.3073(4) 0.6360(3) 0.9561(2) 0.042(2) Uani 1 1 d U . .
H10I H 1.3384 0.6454 0.9711 0.051 Uiso 1 1 calc R . .
C104 C 1.2673(4) 0.6761(4) 0.9454(2) 0.050(2) Uani 1 1 d U . .
H10J H 1.2714 0.7121 0.9538 0.059 Uiso 1 1 calc R . .
C105 C 1.2231(4) 0.6623(3) 0.9230(2) 0.041(2) Uani 1 1 d U . .
H10K H 1.1970 0.6893 0.9162 0.049 Uiso 1 1 calc R . .
C106 C 1.2151(3) 0.6083(3) 0.90946(19) 0.0321(18) Uani 1 1 d U . .
C107 C 1.2536(3) 0.5679(3) 0.92079(19) 0.0312(18) Uani 1 1 d U . .
C108 C 1.1665(3) 0.6004(3) 0.88558(18) 0.0334(19) Uani 1 1 d U . .
H10L H 1.1444 0.6316 0.8815 0.040 Uiso 1 1 calc R . .
C109 C 1.0971(3) 0.5607(3) 0.84563(18) 0.0333(19) Uani 1 1 d U . .
H10M H 1.0795 0.5956 0.8497 0.040 Uiso 1 1 calc R . .
H10N H 1.0729 0.5308 0.8504 0.040 Uiso 1 1 calc R . .
C110 C 1.1075(3) 0.5577(3) 0.80828(18) 0.0344(19) Uani 1 1 d U . .
H11D H 1.1331 0.5280 0.8057 0.041 Uiso 1 1 calc R . .
H11E H 1.1237 0.5922 0.8019 0.041 Uiso 1 1 calc R . .
C111 C 1.0545(3) 0.5473(3) 0.78409(19) 0.039(2) Uani 1 1 d U . .
H11F H 1.0405 0.5109 0.7889 0.046 Uiso 1 1 calc R . .
H11G H 1.0276 0.5745 0.7888 0.046 Uiso 1 1 calc R . .
C112 C 1.0618(3) 0.5503(3) 0.74602(18) 0.0343(19) Uani 1 1 d U . .
H11H H 1.0955 0.5319 0.7426 0.041 Uiso 1 1 calc R . .
H11I H 1.0647 0.5888 0.7394 0.041 Uiso 1 1 calc R . .
C113 C 1.0146(3) 0.5234(3) 0.7229(2) 0.037(2) Uani 1 1 d U . .
H11K H 1.0149 0.4838 0.7271 0.056 Uiso 1 1 calc R . .
H11L H 0.9804 0.5381 0.7286 0.056 Uiso 1 1 calc R . .
C114 C 1.3526(4) 0.3332(3) 0.9184(2) 0.054(3) Uani 1 1 d U . .
H11M H 1.3518 0.3444 0.9419 0.081 Uiso 1 1 calc R . .
H11N H 1.3838 0.3099 0.9171 0.081 Uiso 1 1 calc R . .
H11O H 1.3199 0.3130 0.9103 0.081 Uiso 1 1 calc R . .
C115 C 1.3563(3) 0.3830(3) 0.8963(2) 0.0347(19) Uani 1 1 d U . .
C116 C 1.3796(3) 0.4092(3) 0.7542(2) 0.039(2) Uani 1 1 d U . .
H11P H 1.3444 0.4206 0.7430 0.059 Uiso 1 1 calc R . .
H11Q H 1.3822 0.3696 0.7536 0.059 Uiso 1 1 calc R . .
H11R H 1.4075 0.4253 0.7424 0.059 Uiso 1 1 calc R . .
C117 C 1.3867(3) 0.4282(3) 0.79066(19) 0.0316(18) Uani 1 1 d U . .
C118 C 1.4112(3) 0.2740(3) 0.8228(2) 0.037(2) Uani 1 1 d U . .
H11S H 1.3988 0.2364 0.8196 0.055 Uiso 1 1 calc R . .
H11T H 1.4147 0.2902 0.8008 0.055 Uiso 1 1 calc R . .
H11U H 1.3853 0.2948 0.8339 0.055 Uiso 1 1 calc R . .
C119 C 1.4657(3) 0.2747(3) 0.84512(19) 0.0296(18) Uani 1 1 d U . .
C120 C 1.4828(5) 0.3270(5) 0.9750(2) 0.080(3) Uani 1 1 d U . .
H12D H 1.4572 0.3555 0.9789 0.120 Uiso 1 1 calc R . .
H12E H 1.5150 0.3307 0.9915 0.120 Uiso 1 1 calc R . .
H12F H 1.4667 0.2913 0.9775 0.120 Uiso 1 1 calc R . .
C121 C 1.4976(4) 0.3326(4) 0.9396(2) 0.047(2) Uani 1 1 d U . .
C122 C 1.4348(4) 0.1124(4) 0.9631(2) 0.051(2) Uani 1 1 d U . .
H12G H 1.4175 0.0984 0.9414 0.077 Uiso 1 1 calc R . .
H12H H 1.4091 0.1339 0.9739 0.077 Uiso 1 1 calc R . .
H12I H 1.4476 0.0820 0.9779 0.077 Uiso 1 1 calc R . .
C123 C 1.4824(4) 0.1485(3) 0.9571(2) 0.043(2) Uani 1 1 d U . .
C124 C 1.3003(4) 0.1960(4) 0.9068(3) 0.067(3) Uani 1 1 d U . .
H12J H 1.3080 0.2333 0.9144 0.100 Uiso 1 1 calc R . .
H12K H 1.2924 0.1738 0.9260 0.100 Uiso 1 1 calc R . .
H12L H 1.2694 0.1958 0.8891 0.100 Uiso 1 1 calc R . .
C125 C 1.3491(4) 0.1724(4) 0.8926(2) 0.043(2) Uani 1 1 d U . .
C126 C 1.3381(3) 0.1201(3) 0.7684(2) 0.046(2) Uani 1 1 d U . .
H12M H 1.3550 0.1521 0.7597 0.069 Uiso 1 1 calc R . .
H12N H 1.3002 0.1278 0.7694 0.069 Uiso 1 1 calc R . .
H12O H 1.3412 0.0892 0.7532 0.069 Uiso 1 1 calc R . .
C127 C 1.3662(3) 0.1063(3) 0.8044(2) 0.0331(19) Uani 1 1 d U . .
C128 C 1.2693(5) 0.0757(4) 0.9729(3) 0.080(3) Uani 1 1 d U . .
H12P H 1.3018 0.0978 0.9772 0.120 Uiso 1 1 calc R . .
H12Q H 1.2651 0.0545 0.9933 0.120 Uiso 1 1 calc R . .
H12R H 1.2382 0.0995 0.9674 0.120 Uiso 1 1 calc R . .
C129 C 1.2735(4) 0.0377(3) 0.9437(2) 0.039(2) Uani 1 1 d U . .
C130 C 1.2211(4) 0.1239(3) 0.8345(2) 0.051(2) Uani 1 1 d U . .
H13A H 1.1886 0.1460 0.8338 0.076 Uiso 1 1 calc R . .
H13B H 1.2280 0.1161 0.8114 0.076 Uiso 1 1 calc R . .
H13C H 1.2514 0.1437 0.8466 0.076 Uiso 1 1 calc R . .
C131 C 1.2135(3) 0.0710(3) 0.85280(19) 0.0313(18) Uani 1 1 d U . .
C132 C 1.0850(4) 0.1397(4) 0.9754(2) 0.060(3) Uani 1 1 d U . .
H13D H 1.0677 0.1574 0.9548 0.090 Uiso 1 1 calc R . .
H13E H 1.1143 0.1626 0.9860 0.090 Uiso 1 1 calc R . .
H13F H 1.0589 0.1344 0.9913 0.090 Uiso 1 1 calc R . .
C133 C 1.1073(4) 0.0844(4) 0.9663(2) 0.046(2) Uani 1 1 d U . .
C134 C 1.1866(4) 0.2481(3) 0.9454(2) 0.047(2) Uani 1 1 d U . .
H13G H 1.2167 0.2255 0.9553 0.070 Uiso 1 1 calc R . .
H13H H 1.1646 0.2577 0.9630 0.070 Uiso 1 1 calc R . .
H13I H 1.2003 0.2812 0.9360 0.070 Uiso 1 1 calc R . .
C135 C 1.1530(3) 0.2165(3) 0.9173(2) 0.0332(19) Uani 1 1 d U . .
C136 C 1.0925(3) 0.3622(3) 0.9835(2) 0.044(2) Uani 1 1 d U . .
H13J H 1.1094 0.3269 0.9888 0.065 Uiso 1 1 calc R . .
H13K H 1.0748 0.3745 1.0026 0.065 Uiso 1 1 calc R . .
H13L H 1.1198 0.3887 0.9792 0.065 Uiso 1 1 calc R . .
C137 C 1.0507(3) 0.3568(3) 0.9516(2) 0.0318(18) Uani 1 1 d U . .
C138 C 1.0856(3) 0.2253(3) 0.7806(2) 0.040(2) Uani 1 1 d U . .
H13M H 1.1083 0.1986 0.7712 0.060 Uiso 1 1 calc R . .
H13N H 1.1034 0.2607 0.7821 0.060 Uiso 1 1 calc R . .
H13O H 1.0514 0.2281 0.7659 0.060 Uiso 1 1 calc R . .
C139 C 1.0755(3) 0.2072(3) 0.81624(19) 0.0300(18) Uani 1 1 d U . .
C140 C 1.1362(3) 0.3410(3) 0.8466(2) 0.037(2) Uani 1 1 d U . .
H14B H 1.1249 0.3029 0.8444 0.055 Uiso 1 1 calc R . .
H14C H 1.1698 0.3434 0.8620 0.055 Uiso 1 1 calc R . .
H14D H 1.1415 0.3553 0.8243 0.055 Uiso 1 1 calc R . .
C141 C 1.0931(3) 0.3742(3) 0.86090(18) 0.0292(18) Uani 1 1 d U . .
O50 O 1.2500 0.2792(4) 0.7500 0.093(4) Uani 1 2 d SU . .
C142 C 1.2556(5) 0.2752(5) 0.8129(3) 0.092(4) Uani 1 1 d DU . .
H14E H 1.2594 0.2983 0.8331 0.137 Uiso 1 1 calc R . .
H14F H 1.2862 0.2505 0.8140 0.137 Uiso 1 1 calc R . .
H14G H 1.2226 0.2541 0.8118 0.137 Uiso 1 1 calc R . .
C143 C 1.2536(5) 0.3117(5) 0.7804(3) 0.093(4) Uani 1 1 d DU . .
H14H H 1.2223 0.3362 0.7791 0.111 Uiso 1 1 calc R . .
H14I H 1.2862 0.3344 0.7821 0.111 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'
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
O4 Nd1 O24 114.11(19) . .
O4 Nd1 O2 133.68(18) . .
O24 Nd1 O2 89.46(18) . .
O4 Nd1 O26 82.79(19) . .
O24 Nd1 O26 144.40(19) . .
O2 Nd1 O26 100.98(17) . .
O4 Nd1 O28 69.36(17) . .
O24 Nd1 O28 79.76(17) . .
O2 Nd1 O28 156.88(17) . .
O26 Nd1 O28 77.60(17) . .
O4 Nd1 O21 146.93(17) . .
O24 Nd1 O21 76.18(18) . .
O2 Nd1 O21 74.87(17) . .
O26 Nd1 O21 74.00(19) . .
O28 Nd1 O21 82.68(16) . .
O4 Nd1 N2 72.58(19) . .
O24 Nd1 N2 75.89(19) . .
O2 Nd1 N2 75.90(18) . .
O26 Nd1 N2 139.6(2) . .
O28 Nd1 N2 120.24(17) . .
O21 Nd1 N2 139.33(19) . .
O4 Nd1 O1 76.51(17) . .
O24 Nd1 O1 142.65(17) . .
O2 Nd1 O1 62.49(17) . .
O26 Nd1 O1 69.62(18) . .
O28 Nd1 O1 134.97(17) . .
O21 Nd1 O1 115.35(17) . .
N2 Nd1 O1 73.71(18) . .
O4 Nd1 Cd1 38.12(12) . .
O24 Nd1 Cd1 110.93(13) . .
O2 Nd1 Cd1 159.62(12) . .
O26 Nd1 Cd1 62.50(13) . .
O28 Nd1 Cd1 37.10(12) . .
O21 Nd1 Cd1 109.02(12) . .
N2 Nd1 Cd1 108.28(14) . .
O1 Nd1 Cd1 98.92(12) . .
O4 Nd1 Cd11 168.55(12) . .
O24 Nd1 Cd11 65.98(14) . .
O2 Nd1 Cd11 36.35(12) . .
O26 Nd1 Cd11 103.62(14) . .
O28 Nd1 Cd11 120.99(12) . .
O21 Nd1 Cd11 44.40(11) . .
N2 Nd1 Cd11 96.81(14) . .
O1 Nd1 Cd11 96.64(12) . .
Cd1 Nd1 Cd11 153.326(17) . .
O33 Nd2 O12 114.04(17) . .
O33 Nd2 O32 75.53(19) . .
O12 Nd2 O32 149.64(18) . .
O33 Nd2 O10 89.20(17) . .
O12 Nd2 O10 130.79(18) . .
O32 Nd2 O10 75.71(19) . .
O33 Nd2 O37 142.90(18) . .
O12 Nd2 O37 83.26(17) . .
O32 Nd2 O37 74.61(18) . .
O10 Nd2 O37 104.12(17) . .
O33 Nd2 O35 79.19(17) . .
O12 Nd2 O35 70.16(18) . .
O32 Nd2 O35 84.46(19) . .
O10 Nd2 O35 159.04(17) . .
O37 Nd2 O35 76.52(18) . .
O33 Nd2 N6 75.13(19) . .
O12 Nd2 N6 72.11(19) . .
O32 Nd2 N6 137.13(19) . .
O10 Nd2 N6 73.34(19) . .
O37 Nd2 N6 141.71(19) . .
O35 Nd2 N6 119.4(2) . .
O33 Nd2 O9 144.21(18) . .
O12 Nd2 O9 76.53(18) . .
O32 Nd2 O9 113.4(2) . .
O10 Nd2 O9 61.99(17) . .
O37 Nd2 O9 69.52(18) . .
O35 Nd2 O9 134.52(17) . .
N6 Nd2 O9 76.39(19) . .
O33 Nd2 Cd4 110.44(13) . .
O12 Nd2 Cd4 37.53(13) . .
O32 Nd2 Cd4 112.41(14) . .
O10 Nd2 Cd4 159.91(12) . .
O37 Nd2 Cd4 62.83(12) . .
O35 Nd2 Cd4 37.95(12) . .
N6 Nd2 Cd4 106.78(14) . .
O9 Nd2 Cd4 98.20(12) . .
O44 Nd3 O42 78.86(18) . .
O44 Nd3 O16 86.62(17) . .
O42 Nd3 O16 75.13(18) . .
O44 Nd3 O18 110.64(18) . .
O42 Nd3 O18 150.19(18) . .
O16 Nd3 O18 132.00(17) . .
O44 Nd3 O45 144.52(18) . .
O42 Nd3 O45 76.67(18) . .
O16 Nd3 O45 111.09(18) . .
O18 Nd3 O45 80.77(18) . .
O44 Nd3 O47 78.43(16) . .
O42 Nd3 O47 86.08(18) . .
O16 Nd3 O47 157.97(16) . .
O18 Nd3 O47 69.20(17) . .
O45 Nd3 O47 74.65(17) . .
O44 Nd3 N9 74.69(19) . .
O42 Nd3 N9 138.11(19) . .
O16 Nd3 N9 71.5(2) . .
O18 Nd3 N9 70.90(19) . .
O45 Nd3 N9 139.24(19) . .
O47 Nd3 N9 118.89(19) . .
O44 Nd3 O15 142.83(17) . .
O42 Nd3 O15 109.93(18) . .
O16 Nd3 O15 62.65(16) . .
O18 Nd3 O15 80.08(18) . .
O45 Nd3 O15 70.73(17) . .
O47 Nd3 O15 136.64(15) . .
N9 Nd3 O15 75.90(19) . .
O44 Nd3 Cd7 106.91(12) . .
O42 Nd3 Cd7 113.53(13) . .
O16 Nd3 Cd7 164.85(11) . .
O18 Nd3 Cd7 37.14(12) . .
O45 Nd3 Cd7 61.50(13) . .
O47 Nd3 Cd7 36.57(11) . .
N9 Nd3 Cd7 104.99(14) . .
O15 Nd3 Cd7 102.25(11) . .
N3 Cd1 O25 155.1(2) . .
N3 Cd1 O6 81.2(2) . .
O25 Cd1 O6 75.09(19) . .
N3 Cd1 O28 111.7(2) . .
O25 Cd1 O28 91.17(19) . .
O6 Cd1 O28 136.70(18) . .
N3 Cd1 O4 97.0(2) . .
O25 Cd1 O4 99.87(18) . .
O6 Cd1 O4 151.02(19) . .
O28 Cd1 O4 70.92(17) . .
N3 Cd1 O3 85.4(2) . .
O25 Cd1 O3 85.27(19) . .
O6 Cd1 O3 86.04(18) . .
O28 Cd1 O3 134.37(17) . .
O4 Cd1 O3 65.02(17) . .
N3 Cd1 Nd1 122.82(16) . .
O25 Cd1 Nd1 81.04(14) . .
O6 Cd1 Nd1 155.93(13) . .
O28 Cd1 Nd1 39.65(12) . .
O4 Cd1 Nd1 37.31(12) . .
O3 Cd1 Nd1 95.13(12) . .
O6 Cd2 O30 148.1(2) . .
O6 Cd2 O25 75.22(19) . .
O30 Cd2 O25 113.4(2) . .
O6 Cd2 O5 67.46(19) . .
O30 Cd2 O5 98.5(2) . .
O25 Cd2 O5 142.68(18) . .
O6 Cd2 Cl6 115.10(15) . .
O30 Cd2 Cl6 93.23(16) . .
O25 Cd2 Cl6 103.99(16) . .
O5 Cd2 Cl6 92.57(17) . .
O6 Cd2 O29 95.63(18) . .
O30 Cd2 O29 54.37(19) . .
O25 Cd2 O29 93.78(19) . .
O5 Cd2 O29 89.3(2) . .
Cl6 Cd2 O29 147.40(13) . .
O6 Cd2 C123 121.6(2) . .
O30 Cd2 C123 27.8(2) . .
O25 Cd2 C123 104.6(2) . .
O5 Cd2 C123 94.5(2) . .
Cl6 Cd2 C123 120.98(19) . .
O29 Cd2 C123 26.6(2) . .
O31 Cd3 N5 161.8(2) . .
O31 Cd3 O34 97.6(2) . .
N5 Cd3 O34 96.7(2) . .
O31 Cd3 O10 111.43(18) . .
N5 Cd3 O10 78.3(2) . .
O34 Cd3 O10 95.16(18) . .
O31 Cd3 O27 83.15(18) . .
N5 Cd3 O27 85.0(2) . .
O34 Cd3 O27 92.64(18) . .
O10 Cd3 O27 162.30(18) . .
O31 Cd3 O29 80.2(2) . .
N5 Cd3 O29 85.7(2) . .
O34 Cd3 O29 177.60(19) . .
O10 Cd3 O29 84.88(17) . .
O27 Cd3 O29 87.99(17) . .
O14 Cd4 O38 75.84(19) . .
O14 Cd4 N7 81.7(2) . .
O38 Cd4 N7 157.3(2) . .
O14 Cd4 O35 135.37(19) . .
O38 Cd4 O35 90.02(19) . .
N7 Cd4 O35 108.5(2) . .
O14 Cd4 O12 150.90(18) . .
O38 Cd4 O12 100.63(19) . .
N7 Cd4 O12 97.5(2) . .
O35 Cd4 O12 72.69(18) . .
O14 Cd4 O11 85.24(18) . .
O38 Cd4 O11 90.23(19) . .
N7 Cd4 O11 84.8(2) . .
O35 Cd4 O11 137.76(18) . .
O12 Cd4 O11 65.78(17) . .
O14 Cd4 Nd2 157.08(14) . .
O38 Cd4 Nd2 81.42(14) . .
N7 Cd4 Nd2 121.17(18) . .
O35 Cd4 Nd2 40.66(14) . .
O12 Cd4 Nd2 37.61(12) . .
O11 Cd4 Nd2 97.82(13) . .
O14 Cd5 O38 75.75(19) . .
O14 Cd5 O39 148.9(2) . .
O38 Cd5 O39 117.7(2) . .
O14 Cd5 O13 68.23(19) . .
O38 Cd5 O13 143.69(19) . .
O39 Cd5 O13 92.3(2) . .
O14 Cd5 O40 98.17(19) . .
O38 Cd5 O40 93.63(19) . .
O39 Cd5 O40 55.35(19) . .
O13 Cd5 O40 87.17(19) . .
O14 Cd5 Cl5 109.87(15) . .
O38 Cd5 Cl5 93.41(15) . .
O39 Cd5 Cl5 97.62(17) . .
O13 Cd5 Cl5 102.73(15) . .
O40 Cd5 Cl5 151.96(14) . .
O14 Cd5 C133 123.7(2) . .
O38 Cd5 C133 107.0(2) . .
O39 Cd5 C133 28.3(2) . .
O13 Cd5 C133 89.8(2) . .
O40 Cd5 C133 27.0(2) . .
Cl5 Cd5 C133 125.6(2) . .
O41 Cd6 N8 157.8(2) . .
O41 Cd6 O43 104.1(2) . .
N8 Cd6 O43 97.6(2) . .
O41 Cd6 O16 101.67(19) . .
N8 Cd6 O16 80.5(2) . .
O43 Cd6 O16 95.48(19) . .
O41 Cd6 O36 87.28(19) . .
N8 Cd6 O36 88.3(2) . .
O43 Cd6 O36 89.77(18) . .
O16 Cd6 O36 168.14(17) . .
O41 Cd6 O40 76.79(19) . .
N8 Cd6 O40 81.2(2) . .
O43 Cd6 O40 175.74(18) . .
O16 Cd6 O40 88.38(18) . .
O36 Cd6 O40 86.11(18) . .
O7 Cd7 N4 80.9(2) 2_756 2_756
O7 Cd7 O46 77.53(18) 2_756 .
N4 Cd7 O46 158.2(2) 2_756 .
O7 Cd7 O47 135.84(18) 2_756 .
N4 Cd7 O47 106.4(2) 2_756 .
O46 Cd7 O47 91.08(18) . .
O7 Cd7 O18 150.99(18) 2_756 .
N4 Cd7 O18 101.0(2) 2_756 .
O46 Cd7 O18 96.65(18) . .
O47 Cd7 O18 71.89(17) . .
O7 Cd7 O17 84.86(18) 2_756 .
N4 Cd7 O17 83.3(2) 2_756 .
O46 Cd7 O17 92.17(18) . .
O47 Cd7 O17 138.69(17) . .
O18 Cd7 O17 66.82(17) . .
O7 Cd7 Nd3 157.49(14) 2_756 .
N4 Cd7 Nd3 121.16(17) 2_756 .
O46 Cd7 Nd3 80.60(12) . .
O47 Cd7 Nd3 38.96(12) . .
O18 Cd7 Nd3 37.68(13) . .
O17 Cd7 Nd3 101.33(12) . .
O7 Cd8 O46 76.46(18) 2_756 .
O7 Cd8 O8 68.34(18) 2_756 2_756
O46 Cd8 O8 144.75(18) . 2_756
O7 Cd8 Cl7 165.73(14) 2_756 3_767
O46 Cd8 Cl7 116.75(14) . 3_767
O8 Cd8 Cl7 98.47(13) 2_756 3_767
O7 Cd8 Cl4 91.91(14) 2_756 .
O46 Cd8 Cl4 92.48(13) . .
O8 Cd8 Cl4 87.00(14) 2_756 .
Cl7 Cd8 Cl4 92.79(7) 3_767 .
O7 Cd8 Cl7 89.29(14) 2_756 .
O46 Cd8 Cl7 94.32(13) . .
O8 Cd8 Cl7 87.21(14) 2_756 .
Cl7 Cd8 Cl7 84.51(8) 3_767 .
Cl4 Cd8 Cl7 173.19(7) . .
O20 Cd9 N10 83.1(2) . .
O20 Cd9 O48 171.74(17) . .
N10 Cd9 O48 97.2(2) . .
O20 Cd9 Cl3 84.36(14) . .
N10 Cd9 Cl3 158.38(15) . .
O48 Cd9 Cl3 92.73(14) . .
O20 Cd9 Cl2 88.37(13) . .
N10 Cd9 Cl2 97.68(15) . .
O48 Cd9 Cl2 99.75(13) . .
Cl3 Cd9 Cl2 99.48(7) . .
O20 Cd9 Cl4 86.01(13) . .
N10 Cd9 Cl4 77.79(15) . .
O48 Cd9 Cl4 85.99(13) . .
Cl3 Cd9 Cl4 83.86(7) . .
Cl2 Cd9 Cl4 173.16(7) . .
O22 Cd10 O20 81.90(18) . .
O22 Cd10 O49 164.51(19) . .
O20 Cd10 O49 82.89(19) . .
O22 Cd10 O19 90.52(19) . .
O20 Cd10 O19 65.84(18) . .
O49 Cd10 O19 85.9(2) . .
O22 Cd10 Cl1 101.49(15) . .
O20 Cd10 Cl1 158.43(14) . .
O49 Cd10 Cl1 93.75(15) . .
O19 Cd10 Cl1 92.72(14) . .
O22 Cd10 Cl3 87.76(15) . .
O20 Cd10 Cl3 84.56(14) . .
O49 Cd10 Cl3 87.89(15) . .
O19 Cd10 Cl3 150.28(14) . .
Cl1 Cd10 Cl3 116.70(8) . .
O23 Cd11 N1 104.1(2) . .
O23 Cd11 O22 134.41(19) . .
N1 Cd11 O22 120.3(2) . .
O23 Cd11 O2 96.26(18) . .
N1 Cd11 O2 80.6(2) . .
O22 Cd11 O2 82.06(18) . .
O23 Cd11 Cl2 87.59(15) . .
N1 Cd11 Cl2 102.30(17) . .
O22 Cd11 Cl2 92.48(15) . .
O2 Cd11 Cl2 174.54(12) . .
O23 Cd11 O21 83.65(18) . .
N1 Cd11 O21 151.7(2) . .
O22 Cd11 O21 52.42(16) . .
O2 Cd11 O21 71.46(17) . .
Cl2 Cd11 O21 105.24(13) . .
O23 Cd11 Nd1 75.17(14) . .
N1 Cd11 Nd1 114.57(16) . .
O22 Cd11 Nd1 77.28(14) . .
O2 Cd11 Nd1 36.74(12) . .
Cl2 Cd11 Nd1 141.98(5) . .
O21 Cd11 Nd1 40.30(11) . .
Cd11 Cl2 Cd9 107.37(7) . .
Cd10 Cl3 Cd9 87.77(7) . .
Cd8 Cl4 Cd9 136.05(9) . .
Cd8 Cl7 Cd8 95.49(8) 3_767 .
C8 N1 C9 118.9(6) . .
C8 N1 Cd11 127.6(5) . .
C9 N1 Cd11 113.5(5) . .
C19 N2 C20 114.9(6) . .
C19 N2 Nd1 127.0(5) . .
C20 N2 Nd1 117.4(5) . .
C28 N3 C29 116.4(6) . .
C28 N3 Cd1 128.5(5) . .
C29 N3 Cd1 114.9(5) . .
C35 N4 C34 118.1(7) . .
C35 N4 Cd7 127.9(5) . 2_756
C34 N4 Cd7 114.0(5) . 2_756
C50 N5 C51 115.6(7) . .
C50 N5 Cd3 125.4(5) . .
C51 N5 Cd3 118.3(5) . .
C61 N6 C62 114.5(6) . .
C61 N6 Nd2 127.4(5) . .
C62 N6 Nd2 117.8(4) . .
C72 N7 C73 119.6(8) . .
C72 N7 Cd4 126.6(6) . .
C73 N7 Cd4 113.7(6) . .
C84 N8 C85 117.8(6) . .
C84 N8 Cd6 124.7(5) . .
C85 N8 Cd6 117.0(5) . .
C97 N9 C98 114.9(7) . .
C97 N9 Nd3 124.4(5) . .
C98 N9 Nd3 119.6(5) . .
C108 N10 C109 117.2(6) . .
C108 N10 Cd9 123.4(5) . .
C109 N10 Cd9 116.6(5) . .
C2 O1 C1 115.4(6) . .
C2 O1 Nd1 116.6(4) . .
C1 O1 Nd1 127.7(5) . .
C7 O2 Cd11 126.5(5) . .
C7 O2 Nd1 126.2(5) . .
Cd11 O2 Nd1 106.91(19) . .
C13 O3 C12 118.1(6) . .
C13 O3 Cd1 115.0(4) . .
C12 O3 Cd1 126.4(4) . .
C18 O4 Nd1 131.8(4) . .
C18 O4 Cd1 120.8(4) . .
Nd1 O4 Cd1 104.6(2) . .
C22 O5 C21 116.9(7) . .
C22 O5 Cd2 119.4(5) . .
C21 O5 Cd2 122.2(5) . .
C27 O6 Cd2 123.2(5) . .
C27 O6 Cd1 131.0(5) . .
Cd2 O6 Cd1 105.4(2) . .
C41 O7 Cd7 133.4(5) . 2_756
C41 O7 Cd8 121.5(4) . 2_756
Cd7 O7 Cd8 104.4(2) 2_756 2_756
C40 O8 C42 118.3(6) . .
C40 O8 Cd8 115.9(5) . 2_756
C42 O8 Cd8 125.7(5) . 2_756
C44 O9 C43 116.6(7) . .
C44 O9 Nd2 116.1(5) . .
C43 O9 Nd2 127.3(5) . .
C49 O10 Cd3 123.8(5) . .
C49 O10 Nd2 126.1(5) . .
Cd3 O10 Nd2 109.8(2) . .
C55 O11 C54 115.5(6) . .
C55 O11 Cd4 114.5(4) . .
C54 O11 Cd4 126.0(5) . .
C60 O12 Cd4 120.4(4) . .
C60 O12 Nd2 133.2(5) . .
Cd4 O12 Nd2 104.86(19) . .
C66 O13 C65 119.7(7) . .
C66 O13 Cd5 115.6(5) . .
C65 O13 Cd5 124.2(6) . .
C71 O14 Cd5 122.0(5) . .
C71 O14 Cd4 132.6(5) . .
Cd5 O14 Cd4 105.2(2) . .
C78 O15 C77 115.7(6) . .
C78 O15 Nd3 116.8(4) . .
C77 O15 Nd3 126.1(5) . .
C83 O16 Cd6 123.9(5) . .
C83 O16 Nd3 122.9(5) . .
Cd6 O16 Nd3 113.28(19) . .
C89 O17 C88 116.1(6) . .
C89 O17 Cd7 116.6(4) . .
C88 O17 Cd7 122.8(5) . .
C96 O18 Cd7 120.5(5) . .
C96 O18 Nd3 132.0(5) . .
Cd7 O18 Nd3 105.2(2) . .
C102 O19 C101 116.6(6) . .
C102 O19 Cd10 112.4(4) . .
C101 O19 Cd10 122.2(5) . .
C107 O20 Cd9 127.4(5) . .
C107 O20 Cd10 117.5(4) . .
Cd9 O20 Cd10 103.31(19) . .
C115 O21 Nd1 126.2(5) . .
C115 O21 Cd11 84.7(4) . .
Nd1 O21 Cd11 95.31(16) . .
C115 O22 Cd10 133.6(5) . .
C115 O22 Cd11 100.2(4) . .
Cd10 O22 Cd11 125.5(2) . .
C117 O23 Cd11 130.3(5) . .
C117 O24 Nd1 142.8(5) . .
C121 O25 Cd1 123.1(5) . .
C121 O25 Cd2 133.0(5) . .
Cd1 O25 Cd2 104.0(2) . .
C121 O26 Nd1 147.8(5) . .
C119 O27 Cd3 128.3(5) . .
C119 O28 Cd1 104.1(5) . .
C119 O28 Nd1 143.6(5) . .
Cd1 O28 Nd1 103.25(19) . .
C123 O29 Cd3 133.0(6) . .
C123 O29 Cd2 89.5(5) . .
Cd3 O29 Cd2 135.2(2) . .
C123 O30 Cd2 96.5(5) . .
C125 O31 Cd3 104.8(5) . .
C125 O32 Nd2 168.2(6) . .
C127 O33 Nd2 139.9(5) . .
C127 O34 Cd3 131.4(5) . .
C131 O35 Cd4 106.0(4) . .
C131 O35 Nd2 143.0(5) . .
Cd4 O35 Nd2 101.4(2) . .
C131 O36 Cd6 130.2(5) . .
C129 O37 Nd2 146.6(5) . .
C129 O38 Cd4 123.8(5) . .
C129 O38 Cd5 132.4(5) . .
Cd4 O38 Cd5 103.2(2) . .
C133 O39 Cd5 94.6(5) . .
C133 O40 Cd5 89.8(5) . .
C133 O40 Cd6 134.7(6) . .
Cd5 O40 Cd6 134.3(2) . .
C135 O41 Cd6 112.0(5) . .
C135 O42 Nd3 156.5(5) . .
C139 O43 Cd6 130.8(5) . .
C139 O44 Nd3 145.2(5) . .
C137 O45 Nd3 147.6(5) . .
C137 O46 Cd7 122.1(5) . .
C137 O46 Cd8 132.6(5) . .
Cd7 O46 Cd8 101.5(2) . .
C141 O47 Cd7 110.4(4) . .
C141 O47 Nd3 141.2(5) . .
Cd7 O47 Nd3 104.47(18) . .
C141 O48 Cd9 124.8(5) . .
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 . .
C3 C2 O1 124.8(8) . .
C3 C2 C7 121.4(8) . .
O1 C2 C7 113.8(7) . .
C2 C3 C4 120.7(9) . .
C2 C3 H3A 119.7 . .
C4 C3 H3A 119.7 . .
C5 C4 C3 119.1(8) . .
C5 C4 H4B 120.4 . .
C3 C4 H4B 120.4 . .
C4 C5 C6 121.7(8) . .
C4 C5 H5A 119.1 . .
C6 C5 H5A 119.1 . .
C5 C6 C7 118.7(7) . .
C5 C6 C8 116.5(7) . .
C7 C6 C8 124.8(7) . .
O2 C7 C2 117.4(7) . .
O2 C7 C6 124.3(7) . .
C2 C7 C6 118.2(7) . .
N1 C8 C6 129.2(7) . .
N1 C8 H8A 115.4 . .
C6 C8 H8A 115.4 . .
N1 C9 C10 110.0(6) . .
N1 C9 H9A 109.7 . .
C10 C9 H9A 109.7 . .
N1 C9 H9B 109.7 . .
C10 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
C9 C10 C11 114.1(6) . .
C9 C10 H10A 108.7 . .
C11 C10 H10A 108.7 . .
C9 C10 H10B 108.7 . .
C11 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
C11 C11 C10 111.7(8) 2_756 .
C11 C11 H11B 109.3 2_756 .
C10 C11 H11B 109.3 . .
C11 C11 H11C 109.3 2_756 .
C10 C11 H11C 109.3 . .
H11B C11 H11C 107.9 . .
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 . .
C14 C13 O3 124.2(7) . .
C14 C13 C18 121.1(7) . .
O3 C13 C18 114.6(7) . .
C13 C14 C15 120.2(7) . .
C13 C14 H14A 119.9 . .
C15 C14 H14A 119.9 . .
C16 C15 C14 118.4(8) . .
C16 C15 H15A 120.8 . .
C14 C15 H15A 120.8 . .
C15 C16 C17 121.7(7) . .
C15 C16 H16A 119.2 . .
C17 C16 H16A 119.2 . .
C18 C17 C16 118.9(7) . .
C18 C17 C19 125.0(7) . .
C16 C17 C19 115.9(7) . .
O4 C18 C17 123.0(7) . .
O4 C18 C13 117.4(6) . .
C17 C18 C13 119.5(7) . .
N2 C19 C17 127.3(7) . .
N2 C19 H19A 116.4 . .
C17 C19 H19A 116.4 . .
N2 C20 C113 112.3(6) . 2_756
N2 C20 H20B 109.1 . .
C113 C20 H20B 109.1 2_756 .
N2 C20 H20C 109.1 . .
C113 C20 H20C 109.1 2_756 .
H20B C20 H20C 107.9 . .
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 125.7(7) . .
O5 C22 C27 111.1(7) . .
C23 C22 C27 123.1(8) . .
C22 C23 C24 119.5(8) . .
C22 C23 H23A 120.3 . .
C24 C23 H23A 120.3 . .
C23 C24 C25 120.7(9) . .
C23 C24 H24A 119.6 . .
C25 C24 H24A 119.6 . .
C24 C25 C26 120.8(8) . .
C24 C25 H25A 119.6 . .
C26 C25 H25A 119.6 . .
C27 C26 C25 120.3(7) . .
C27 C26 C28 125.4(7) . .
C25 C26 C28 114.3(7) . .
O6 C27 C26 125.8(7) . .
O6 C27 C22 118.7(7) . .
C26 C27 C22 115.4(7) . .
N3 C28 C26 127.2(7) . .
N3 C28 H28A 116.4 . .
C26 C28 H28A 116.4 . .
N3 C29 C30 110.1(6) . .
N3 C29 H29A 109.6 . .
C30 C29 H29A 109.6 . .
N3 C29 H29B 109.6 . .
C30 C29 H29B 109.6 . .
H29A C29 H29B 108.2 . .
C31 C30 C29 112.0(6) . .
C31 C30 H30A 109.2 . .
C29 C30 H30A 109.2 . .
C31 C30 H30B 109.2 . .
C29 C30 H30B 109.2 . .
H30A C30 H30B 107.9 . .
C30 C31 C32 109.3(7) . .
C30 C31 H31A 109.8 . .
C32 C31 H31A 109.8 . .
C30 C31 H31B 109.8 . .
C32 C31 H31B 109.8 . .
H31A C31 H31B 108.3 . .
C33 C32 C31 112.7(7) . .
C33 C32 H32A 109.1 . .
C31 C32 H32A 109.1 . .
C33 C32 H32B 109.1 . .
C31 C32 H32B 109.1 . .
H32A C32 H32B 107.8 . .
C34 C33 C32 113.3(7) . .
C34 C33 H33A 108.9 . .
C32 C33 H33A 108.9 . .
C34 C33 H33B 108.9 . .
C32 C33 H33B 108.9 . .
H33A C33 H33B 107.7 . .
N4 C34 C33 110.7(7) . .
N4 C34 H34A 109.5 . .
C33 C34 H34A 109.5 . .
N4 C34 H34B 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 108.1 . .
N4 C35 C36 129.4(8) . .
N4 C35 H35A 115.3 . .
C36 C35 H35A 115.3 . .
C41 C36 C37 118.2(8) . .
C41 C36 C35 125.7(8) . .
C37 C36 C35 116.1(8) . .
C38 C37 C36 122.0(8) . .
C38 C37 H37A 119.0 . .
C36 C37 H37A 119.0 . .
C37 C38 C39 119.4(9) . .
C37 C38 H38A 120.3 . .
C39 C38 H38A 120.3 . .
C38 C39 C40 120.7(9) . .
C38 C39 H39A 119.7 . .
C40 C39 H39A 119.7 . .
O8 C40 C39 124.5(8) . .
O8 C40 C41 114.9(7) . .
C39 C40 C41 120.5(8) . .
O7 C41 C36 122.0(7) . .
O7 C41 C40 118.9(7) . .
C36 C41 C40 119.1(7) . .
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 C45 125.3(8) . .
O9 C44 C49 114.8(8) . .
C45 C44 C49 119.9(8) . .
C46 C45 C44 120.3(9) . .
C46 C45 H45A 119.9 . .
C44 C45 H45A 119.9 . .
C45 C46 C47 120.6(10) . .
C45 C46 H46A 119.7 . .
C47 C46 H46A 119.7 . .
C46 C47 C48 119.6(9) . .
C46 C47 H47A 120.2 . .
C48 C47 H47A 120.2 . .
C49 C48 C47 121.2(8) . .
C49 C48 C50 123.0(8) . .
C47 C48 C50 115.7(8) . .
O10 C49 C48 126.1(7) . .
O10 C49 C44 115.8(8) . .
C48 C49 C44 118.1(8) . .
N5 C50 C48 127.9(8) . .
N5 C50 H50A 116.1 . .
C48 C50 H50A 116.1 . .
N5 C51 C52 111.6(6) . .
N5 C51 H51A 109.3 . .
C52 C51 H51A 109.3 . .
N5 C51 H51B 109.3 . .
C52 C51 H51B 109.3 . .
H51A C51 H51B 108.0 . .
C53 C52 C51 112.1(6) . .
C53 C52 H52A 109.2 . .
C51 C52 H52A 109.2 . .
C53 C52 H52B 109.2 . .
C51 C52 H52B 109.2 . .
H52A C52 H52B 107.9 . .
C52 C53 C100 114.0(6) . 2_756
C52 C53 H53B 108.8 . .
C100 C53 H53B 108.8 2_756 .
C52 C53 H53C 108.8 . .
C100 C53 H53C 108.8 2_756 .
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 125.2(8) . .
C56 C55 C60 120.9(9) . .
O11 C55 C60 113.9(7) . .
C55 C56 C57 121.8(11) . .
C55 C56 H56A 119.1 . .
C57 C56 H56A 119.1 . .
C56 C57 C58 118.3(12) . .
C56 C57 H57A 120.9 . .
C58 C57 H57A 120.9 . .
C57 C58 C59 120.7(11) . .
C57 C58 H58A 119.7 . .
C59 C58 H58A 119.7 . .
C60 C59 C58 118.9(9) . .
C60 C59 C61 124.9(8) . .
C58 C59 C61 116.0(9) . .
O12 C60 C59 122.5(7) . .
O12 C60 C55 118.6(7) . .
C59 C60 C55 118.9(7) . .
N6 C61 C59 128.1(8) . .
N6 C61 H61A 116.0 . .
C59 C61 H61A 116.0 . .
N6 C62 C63 109.6(6) . .
N6 C62 H62A 109.8 . .
C63 C62 H62A 109.8 . .
N6 C62 H62B 109.8 . .
C63 C62 H62B 109.8 . .
H62A C62 H62B 108.2 . .
C64 C63 C62 111.5(7) . .
C64 C63 H63A 109.3 . .
C62 C63 H63A 109.3 . .
C64 C63 H63B 109.3 . .
C62 C63 H63B 109.3 . .
H63A C63 H63B 108.0 . .
C63 C64 C87 111.2(7) . 2_756
C63 C64 H64B 109.4 . .
C87 C64 H64B 109.4 2_756 .
C63 C64 H64C 109.4 . .
C87 C64 H64C 109.4 2_756 .
H64B C64 H64C 108.0 . .
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 123.0(9) . .
O13 C66 C71 114.6(8) . .
C67 C66 C71 122.2(9) . .
C66 C67 C68 120.4(10) . .
C66 C67 H67A 119.8 . .
C68 C67 H67A 119.8 . .
C69 C68 C67 117.5(9) . .
C69 C68 H68A 121.3 . .
C67 C68 H68A 121.3 . .
C68 C69 C70 123.3(9) . .
C68 C69 H69A 118.3 . .
C70 C69 H69A 118.3 . .
C71 C70 C69 119.7(8) . .
C71 C70 C72 124.2(8) . .
C69 C70 C72 116.1(8) . .
O14 C71 C66 119.4(7) . .
O14 C71 C70 123.7(7) . .
C66 C71 C70 116.8(8) . .
N7 C72 C70 130.7(9) . .
N7 C72 H72A 114.6 . .
C70 C72 H72A 114.6 . .
N7 C73 C74 112.8(8) . .
N7 C73 H73A 109.0 . .
C74 C73 H73A 109.0 . .
N7 C73 H73B 109.0 . .
C74 C73 H73B 109.0 . .
H73A C73 H73B 107.8 . .
C73 C74 C75 99.1(10) . .
C73 C74 C76 129.7(11) . .
C75 C74 C76 40.0(8) . .
C73 C74 H74A 112.0 . .
C75 C74 H74A 112.0 . .
C76 C74 H74A 75.7 . .
C73 C74 H74B 112.0 . .
C75 C74 H74B 112.0 . .
C76 C74 H74B 111.1 . .
H74A C74 H74B 109.6 . .
C75 C75 C74 141(2) 2_756 .
C75 C75 H75B 101.7 2_756 .
C74 C75 H75B 101.7 . .
C75 C75 H75C 101.7 2_756 .
C74 C75 H75C 101.7 . .
H75B C75 H75C 104.7 . .
C76 C76 C74 120(2) 2_756 .
C76 C76 H76A 107.4 2_756 .
C74 C76 H76A 107.4 . .
C76 C76 H76B 107.4 2_756 .
C74 C76 H76B 107.4 . .
H76A C76 H76B 107.0 . .
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 O15 124.9(7) . .
C79 C78 C83 122.7(8) . .
O15 C78 C83 112.3(6) . .
C78 C79 C80 119.1(8) . .
C78 C79 H79A 120.4 . .
C80 C79 H79A 120.4 . .
C81 C80 C79 119.6(8) . .
C81 C80 H80A 120.2 . .
C79 C80 H80A 120.2 . .
C80 C81 C82 122.0(9) . .
C80 C81 H81A 119.0 . .
C82 C81 H81A 119.0 . .
C83 C82 C81 117.8(8) . .
C83 C82 C84 126.8(7) . .
C81 C82 C84 115.4(8) . .
O16 C83 C82 123.5(7) . .
O16 C83 C78 117.9(7) . .
C82 C83 C78 118.6(7) . .
N8 C84 C82 128.6(7) . .
N8 C84 H84A 115.7 . .
C82 C84 H84A 115.7 . .
N8 C85 C86 111.8(6) . .
N8 C85 H85A 109.3 . .
C86 C85 H85A 109.3 . .
N8 C85 H85B 109.3 . .
C86 C85 H85B 109.3 . .
H85A C85 H85B 107.9 . .
C85 C86 C87 112.1(6) . .
C85 C86 H86A 109.2 . .
C87 C86 H86A 109.2 . .
C85 C86 H86B 109.2 . .
C87 C86 H86B 109.2 . .
H86A C86 H86B 107.9 . .
C86 C87 C64 113.6(7) . 2_756
C86 C87 H87B 108.8 . .
C64 C87 H87B 108.8 2_756 .
C86 C87 H87C 108.8 . .
C64 C87 H87C 108.8 2_756 .
H87B C87 H87C 107.7 . .
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 123.2(7) . .
O17 C89 C96 115.9(7) . .
C92 C89 C96 120.9(8) . .
C93 C92 C89 121.2(8) . .
C93 C92 H92B 119.4 . .
C89 C92 H92B 119.4 . .
C92 C93 C94 117.6(9) . .
C92 C93 H93A 121.2 . .
C94 C93 H93A 121.2 . .
C95 C94 C93 121.0(9) . .
C95 C94 H94A 119.5 . .
C93 C94 H94A 119.5 . .
C96 C95 C94 120.9(8) . .
C96 C95 C97 123.9(8) . .
C94 C95 C97 114.7(8) . .
O18 C96 C95 122.7(7) . .
O18 C96 C89 118.9(7) . .
C95 C96 C89 118.4(7) . .
N9 C97 C95 128.2(8) . .
N9 C97 H97A 115.9 . .
C95 C97 H97A 115.9 . .
C99 C98 N9 109.7(7) . .
C99 C98 H98A 109.7 . .
N9 C98 H98A 109.7 . .
C99 C98 H98B 109.7 . .
N9 C98 H98B 109.7 . .
H98A C98 H98B 108.2 . .
C98 C99 C100 112.7(7) . .
C98 C99 H99A 109.1 . .
C100 C99 H99A 109.1 . .
C98 C99 H99B 109.1 . .
C100 C99 H99B 109.1 . .
H99A C99 H99B 107.8 . .
C53 C100 C99 112.2(6) 2_756 .
C53 C100 H10D 109.2 2_756 .
C99 C100 H10D 109.2 . .
C53 C100 H10E 109.2 2_756 .
C99 C100 H10E 109.2 . .
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 124.6(7) . .
C103 C102 C107 122.0(8) . .
O19 C102 C107 113.3(7) . .
C102 C103 C104 118.8(8) . .
C102 C103 H10I 120.6 . .
C104 C103 H10I 120.6 . .
C105 C104 C103 120.1(8) . .
C105 C104 H10J 120.0 . .
C103 C104 H10J 120.0 . .
C104 C105 C106 122.1(8) . .
C104 C105 H10K 118.9 . .
C106 C105 H10K 118.9 . .
C107 C106 C105 118.2(7) . .
C107 C106 C108 126.3(7) . .
C105 C106 C108 115.5(7) . .
O20 C107 C106 125.0(7) . .
O20 C107 C102 116.4(7) . .
C106 C107 C102 118.7(7) . .
N10 C108 C106 129.3(7) . .
N10 C108 H10L 115.3 . .
C106 C108 H10L 115.3 . .
N10 C109 C110 110.2(6) . .
N10 C109 H10M 109.6 . .
C110 C109 H10M 109.6 . .
N10 C109 H10N 109.6 . .
C110 C109 H10N 109.6 . .
H10M C109 H10N 108.1 . .
C109 C110 C111 111.1(6) . .
C109 C110 H11D 109.4 . .
C111 C110 H11D 109.4 . .
C109 C110 H11E 109.4 . .
C111 C110 H11E 109.4 . .
H11D C110 H11E 108.0 . .
C112 C111 C110 113.0(7) . .
C112 C111 H11F 109.0 . .
C110 C111 H11F 109.0 . .
C112 C111 H11G 109.0 . .
C110 C111 H11G 109.0 . .
H11F C111 H11G 107.8 . .
C111 C112 C113 112.2(6) . .
C111 C112 H11H 109.2 . .
C113 C112 H11H 109.2 . .
C111 C112 H11I 109.2 . .
C113 C112 H11I 109.2 . .
H11H C112 H11I 107.9 . .
C20 C113 C112 111.5(6) 2_756 .
C20 C113 H11K 109.3 2_756 .
C112 C113 H11K 109.3 . .
C20 C113 H11L 109.3 2_756 .
C112 C113 H11L 109.3 . .
H11K C113 H11L 108.0 . .
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 120.9(7) . .
O22 C115 C114 117.7(7) . .
O21 C115 C114 121.3(7) . .
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 . .
O24 C117 O23 124.5(7) . .
O24 C117 C116 118.4(7) . .
O23 C117 C116 117.1(7) . .
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 120.1(7) . .
O27 C119 C118 123.6(7) . .
O28 C119 C118 116.3(7) . .
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 . .
O26 C121 O25 125.1(8) . .
O26 C121 C120 119.3(8) . .
O25 C121 C120 115.6(8) . .
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 119.6(8) . .
O29 C123 C122 125.1(8) . .
O30 C123 C122 115.2(7) . .
O29 C123 Cd2 63.9(4) . .
O30 C123 Cd2 55.7(4) . .
C122 C123 Cd2 170.8(6) . .
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 122.8(8) . .
O31 C125 C124 118.6(8) . .
O32 C125 C124 118.6(8) . .
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 . .
O33 C127 O34 126.3(7) . .
O33 C127 C126 117.4(7) . .
O34 C127 C126 116.3(7) . .
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 122.6(7) . .
O37 C129 C128 119.1(8) . .
O38 C129 C128 118.2(8) . .
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 120.1(7) . .
O36 C131 C130 121.5(7) . .
O35 C131 C130 118.4(7) . .
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 . .
O40 C133 O39 120.2(8) . .
O40 C133 C132 122.4(8) . .
O39 C133 C132 117.2(8) . .
O40 C133 Cd5 63.1(5) . .
O39 C133 Cd5 57.1(4) . .
C132 C133 Cd5 173.0(7) . .
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 123.1(7) . .
O42 C135 C134 118.8(7) . .
O41 C135 C134 118.1(8) . .
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 123.7(7) . .
O45 C137 C136 118.7(7) . .
O46 C137 C136 117.5(7) . .
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 125.7(7) . .
O44 C139 C138 117.1(7) . .
O43 C139 C138 117.2(6) . .
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 120.6(7) . .
O48 C141 C140 121.9(7) . .
O47 C141 C140 117.5(6) . .
C143 O50 C143 112.8(11) 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 . .
O50 C143 C142 111.5(9) . .
O50 C143 H14H 109.3 . .
C142 C143 H14H 109.3 . .
O50 C143 H14I 109.3 . .
C142 C143 H14I 109.3 . .
H14H C143 H14I 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O4 2.301(5) .
Nd1 O24 2.303(5) .
Nd1 O2 2.336(5) .
Nd1 O26 2.408(5) .
Nd1 O28 2.409(5) .
Nd1 O21 2.427(5) .
Nd1 N2 2.548(6) .
Nd1 O1 2.607(5) .
Nd1 Cd1 3.6745(9) .
Nd1 Cd11 3.7369(10) .
Nd2 O33 2.307(5) .
Nd2 O12 2.311(5) .
Nd2 O32 2.321(5) .
Nd2 O10 2.337(5) .
Nd2 O37 2.404(5) .
Nd2 O35 2.432(5) .
Nd2 N6 2.547(6) .
Nd2 O9 2.597(6) .
Nd2 Cd4 3.6597(9) .
Nd3 O44 2.310(5) .
Nd3 O42 2.311(5) .
Nd3 O16 2.346(5) .
Nd3 O18 2.354(5) .
Nd3 O45 2.405(5) .
Nd3 O47 2.414(5) .
Nd3 N9 2.543(7) .
Nd3 O15 2.560(5) .
Nd3 Cd7 3.7171(10) .
Cd1 N3 2.242(6) .
Cd1 O25 2.257(5) .
Cd1 O6 2.266(5) .
Cd1 O28 2.277(5) .
Cd1 O4 2.344(5) .
Cd1 O3 2.505(5) .
Cd2 O6 2.231(5) .
Cd2 O30 2.256(6) .
Cd2 O25 2.284(5) .
Cd2 O5 2.380(6) .
Cd2 Cl6 2.417(2) .
Cd2 O29 2.436(5) .
Cd2 C123 2.713(9) .
Cd3 O31 2.268(5) .
Cd3 N5 2.276(6) .
Cd3 O34 2.287(5) .
Cd3 O10 2.321(5) .
Cd3 O27 2.353(5) .
Cd3 O29 2.414(5) .
Cd4 O14 2.236(5) .
Cd4 O38 2.264(5) .
Cd4 N7 2.272(7) .
Cd4 O35 2.296(5) .
Cd4 O12 2.306(5) .
Cd4 O11 2.501(5) .
Cd5 O14 2.235(5) .
Cd5 O38 2.269(5) .
Cd5 O39 2.274(6) .
Cd5 O13 2.408(6) .
Cd5 O40 2.409(5) .
Cd5 Cl5 2.459(2) .
Cd5 C133 2.700(9) .
Cd6 O41 2.205(5) .
Cd6 N8 2.280(6) .
Cd6 O43 2.282(5) .
Cd6 O16 2.325(5) .
Cd6 O36 2.387(5) .
Cd6 O40 2.486(5) .
Cd7 O7 2.243(5) 2_756
Cd7 N4 2.256(7) 2_756
Cd7 O46 2.264(5) .
Cd7 O47 2.287(5) .
Cd7 O18 2.325(5) .
Cd7 O17 2.454(5) .
Cd8 O7 2.245(5) 2_756
Cd8 O46 2.314(5) .
Cd8 O8 2.413(5) 2_756
Cd8 Cl7 2.495(2) 3_767
Cd8 Cl4 2.526(2) .
Cd8 Cl7 2.607(2) .
Cd9 O20 2.249(5) .
Cd9 N10 2.259(6) .
Cd9 O48 2.274(5) .
Cd9 Cl3 2.587(2) .
Cd9 Cl2 2.596(2) .
Cd9 Cl4 2.785(2) .
Cd10 O22 2.270(5) .
Cd10 O20 2.287(5) .
Cd10 O49 2.409(5) .
Cd10 O19 2.409(5) .
Cd10 Cl1 2.440(2) .
Cd10 Cl3 2.545(2) .
Cd11 O23 2.230(5) .
Cd11 N1 2.245(6) .
Cd11 O22 2.293(5) .
Cd11 O2 2.315(5) .
Cd11 Cl2 2.545(2) .
Cd11 O21 2.626(5) .
Cl7 Cd8 2.495(2) 3_767
N1 C8 1.291(9) .
N1 C9 1.425(9) .
N2 C19 1.273(9) .
N2 C20 1.472(9) .
N3 C28 1.316(9) .
N3 C29 1.489(9) .
N4 C35 1.269(10) .
N4 C34 1.476(9) .
N4 Cd7 2.256(7) 2_756
N5 C50 1.273(10) .
N5 C51 1.456(9) .
N6 C61 1.252(9) .
N6 C62 1.486(9) .
N7 C72 1.247(11) .
N7 C73 1.454(10) .
N8 C84 1.257(9) .
N8 C85 1.468(9) .
N9 C97 1.264(9) .
N9 C98 1.487(9) .
N10 C108 1.294(9) .
N10 C109 1.473(9) .
O1 C2 1.357(9) .
O1 C1 1.432(9) .
O2 C7 1.327(8) .
O3 C13 1.387(8) .
O3 C12 1.416(9) .
O4 C18 1.347(9) .
O5 C22 1.352(9) .
O5 C21 1.453(9) .
O6 C27 1.288(9) .
O7 C41 1.316(8) .
O7 Cd7 2.243(5) 2_756
O7 Cd8 2.245(5) 2_756
O8 C40 1.357(9) .
O8 C42 1.429(9) .
O8 Cd8 2.413(5) 2_756
O9 C44 1.352(10) .
O9 C43 1.405(9) .
O10 C49 1.313(9) .
O11 C55 1.369(10) .
O11 C54 1.427(9) .
O12 C60 1.340(9) .
O13 C66 1.362(10) .
O13 C65 1.444(10) .
O14 C71 1.292(9) .
O15 C78 1.390(9) .
O15 C77 1.451(8) .
O16 C83 1.354(8) .
O17 C89 1.353(9) .
O17 C88 1.422(9) .
O18 C96 1.323(9) .
O19 C102 1.387(9) .
O19 C101 1.449(9) .
O20 C107 1.329(8) .
O21 C115 1.261(8) .
O22 C115 1.260(9) .
O23 C117 1.265(9) .
O24 C117 1.257(9) .
O25 C121 1.275(10) .
O26 C121 1.225(9) .
O27 C119 1.238(8) .
O28 C119 1.288(8) .
O29 C123 1.214(9) .
O30 C123 1.273(9) .
O31 C125 1.236(10) .
O32 C125 1.247(9) .
O33 C127 1.257(8) .
O34 C127 1.265(9) .
O35 C131 1.278(9) .
O36 C131 1.240(8) .
O37 C129 1.264(9) .
O38 C129 1.277(9) .
O39 C133 1.285(10) .
O40 C133 1.227(9) .
O41 C135 1.261(9) .
O42 C135 1.260(9) .
O43 C139 1.252(8) .
O44 C139 1.247(8) .
O45 C137 1.233(9) .
O46 C137 1.265(9) .
O47 C141 1.282(8) .
O48 C141 1.249(8) .
O49 H49A 0.8200 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.350(11) .
C2 C7 1.415(11) .
C3 C4 1.412(12) .
C3 H3A 0.9300 .
C4 C5 1.367(12) .
C4 H4B 0.9300 .
C5 C6 1.404(11) .
C5 H5A 0.9300 .
C6 C7 1.422(10) .
C6 C8 1.426(11) .
C8 H8A 0.9300 .
C9 C10 1.525(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.525(11) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C11 1.517(14) 2_756
C11 H11B 0.9700 .
C11 H11C 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.351(10) .
C13 C18 1.410(10) .
C14 C15 1.401(10) .
C14 H14A 0.9300 .
C15 C16 1.384(11) .
C15 H15A 0.9300 .
C16 C17 1.397(10) .
C16 H16A 0.9300 .
C17 C18 1.369(10) .
C17 C19 1.464(10) .
C19 H19A 0.9300 .
C20 C113 1.511(10) 2_756
C20 H20B 0.9700 .
C20 H20C 0.9700 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.354(11) .
C22 C27 1.453(10) .
C23 C24 1.357(12) .
C23 H23A 0.9300 .
C24 C25 1.375(11) .
C24 H24A 0.9300 .
C25 C26 1.412(11) .
C25 H25A 0.9300 .
C26 C27 1.387(10) .
C26 C28 1.448(10) .
C28 H28A 0.9300 .
C29 C30 1.517(10) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.512(10) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.546(11) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.503(11) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.499(11) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.445(11) .
C35 H35A 0.9300 .
C36 C41 1.401(11) .
C36 C37 1.416(11) .
C37 C38 1.364(12) .
C37 H37A 0.9300 .
C38 C39 1.382(12) .
C38 H38A 0.9300 .
C39 C40 1.382(11) .
C39 H39A 0.9300 .
C40 C41 1.410(10) .
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 C45 1.409(12) .
C44 C49 1.410(11) .
C45 C46 1.341(13) .
C45 H45A 0.9300 .
C46 C47 1.383(13) .
C46 H46A 0.9300 .
C47 C48 1.395(12) .
C47 H47A 0.9300 .
C48 C49 1.371(11) .
C48 C50 1.477(11) .
C50 H50A 0.9300 .
C51 C52 1.509(10) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.503(10) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C100 1.530(10) 2_756
C53 H53B 0.9700 .
C53 H53C 0.9700 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 C56 1.344(12) .
C55 C60 1.419(11) .
C56 C57 1.364(15) .
C56 H56A 0.9300 .
C57 C58 1.403(15) .
C57 H57A 0.9300 .
C58 C59 1.415(13) .
C58 H58A 0.9300 .
C59 C60 1.371(11) .
C59 C61 1.448(11) .
C61 H61A 0.9300 .
C62 C63 1.541(10) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 C64 1.516(10) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 C87 1.528(10) 2_756
C64 H64B 0.9700 .
C64 H64C 0.9700 .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C66 C67 1.402(13) .
C66 C71 1.405(11) .
C67 C68 1.410(13) .
C67 H67A 0.9300 .
C68 C69 1.364(13) .
C68 H68A 0.9300 .
C69 C70 1.416(12) .
C69 H69A 0.9300 .
C70 C71 1.414(11) .
C70 C72 1.454(12) .
C72 H72A 0.9300 .
C73 C74 1.494(14) .
C73 H73A 0.9700 .
C73 H73B 0.9700 .
C74 C75 1.565(18) .
C74 C76 1.613(18) .
C74 H74A 0.9700 .
C74 H74B 0.9700 .
C75 C75 1.01(3) 2_756
C75 H75B 0.9700 .
C75 H75C 0.9700 .
C76 C76 1.13(3) 2_756
C76 H76A 0.9700 .
C76 H76B 0.9700 .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C78 C79 1.333(10) .
C78 C83 1.395(10) .
C79 C80 1.383(12) .
C79 H79A 0.9300 .
C80 C81 1.361(12) .
C80 H80A 0.9300 .
C81 C82 1.394(11) .
C81 H81A 0.9300 .
C82 C83 1.385(11) .
C82 C84 1.458(11) .
C84 H84A 0.9300 .
C85 C86 1.481(10) .
C85 H85A 0.9700 .
C85 H85B 0.9700 .
C86 C87 1.518(10) .
C86 H86A 0.9700 .
C86 H86B 0.9700 .
C87 C64 1.528(10) 2_756
C87 H87B 0.9700 .
C87 H87C 0.9700 .
C88 H88A 0.9600 .
C88 H88B 0.9600 .
C88 H88C 0.9600 .
C89 C92 1.400(12) .
C89 C96 1.401(11) .
C92 C93 1.390(12) .
C92 H92B 0.9300 .
C93 C94 1.418(12) .
C93 H93A 0.9300 .
C94 C95 1.397(12) .
C94 H94A 0.9300 .
C95 C96 1.390(11) .
C95 C97 1.437(11) .
C97 H97A 0.9300 .
C98 C99 1.473(10) .
C98 H98A 0.9700 .
C98 H98B 0.9700 .
C99 C100 1.542(10) .
C99 H99A 0.9700 .
C99 H99B 0.9700 .
C100 C53 1.530(10) 2_756
C100 H10D 0.9700 .
C100 H10E 0.9700 .
C101 H10F 0.9600 .
C101 H10G 0.9600 .
C101 H10H 0.9600 .
C102 C103 1.357(10) .
C102 C107 1.414(10) .
C103 C104 1.406(12) .
C103 H10I 0.9300 .
C104 C105 1.349(11) .
C104 H10J 0.9300 .
C105 C106 1.408(10) .
C105 H10K 0.9300 .
C106 C107 1.392(10) .
C106 C108 1.432(10) .
C108 H10L 0.9300 .
C109 C110 1.514(10) .
C109 H10M 0.9700 .
C109 H10N 0.9700 .
C110 C111 1.531(10) .
C110 H11D 0.9700 .
C110 H11E 0.9700 .
C111 C112 1.521(10) .
C111 H11F 0.9700 .
C111 H11G 0.9700 .
C112 C113 1.523(10) .
C112 H11H 0.9700 .
C112 H11I 0.9700 .
C113 C20 1.511(10) 2_756
C113 H11K 0.9700 .
C113 H11L 0.9700 .
C114 C115 1.488(11) .
C114 H11M 0.9600 .
C114 H11N 0.9600 .
C114 H11O 0.9600 .
C116 C117 1.482(10) .
C116 H11P 0.9600 .
C116 H11Q 0.9600 .
C116 H11R 0.9600 .
C118 C119 1.504(11) .
C118 H11S 0.9600 .
C118 H11T 0.9600 .
C118 H11U 0.9600 .
C120 C121 1.481(11) .
C120 H12D 0.9600 .
C120 H12E 0.9600 .
C120 H12F 0.9600 .
C122 C123 1.507(11) .
C122 H12G 0.9600 .
C122 H12H 0.9600 .
C122 H12I 0.9600 .
C124 C125 1.504(11) .
C124 H12J 0.9600 .
C124 H12K 0.9600 .
C124 H12L 0.9600 .
C126 C127 1.518(10) .
C126 H12M 0.9600 .
C126 H12N 0.9600 .
C126 H12O 0.9600 .
C128 C129 1.478(11) .
C128 H12P 0.9600 .
C128 H12Q 0.9600 .
C128 H12R 0.9600 .
C130 C131 1.485(10) .
C130 H13A 0.9600 .
C130 H13B 0.9600 .
C130 H13C 0.9600 .
C132 C133 1.504(12) .
C132 H13D 0.9600 .
C132 H13E 0.9600 .
C132 H13F 0.9600 .
C134 C135 1.493(11) .
C134 H13G 0.9600 .
C134 H13H 0.9600 .
C134 H13I 0.9600 .
C136 C137 1.514(11) .
C136 H13J 0.9600 .
C136 H13K 0.9600 .
C136 H13L 0.9600 .
C138 C139 1.508(10) .
C138 H13M 0.9600 .
C138 H13N 0.9600 .
C138 H13O 0.9600 .
C140 C141 1.498(10) .
C140 H14B 0.9600 .
C140 H14C 0.9600 .
C140 H14D 0.9600 .
O50 C143 1.414(12) 2_756
O50 C143 1.415(12) .
C142 C143 1.537(5) .
C142 H14E 0.9600 .
C142 H14F 0.9600 .
C142 H14G 0.9600 .
C143 H14H 0.9700 .
C143 H14I 0.9700 .
