#------------------------------------------------------------------------------
#$Date: 2021-06-29 11:54:53 +0300 (Tue, 29 Jun 2021) $
#$Revision: 266769 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/37/1563765.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_1563765
loop_
_publ_author_name
'Song, Xue-Qin'
'Wen, Xiao-Guang'
'Liu, Wei-Sheng'
'Wang, Da-Qi'
_publ_section_title
;
 Synthesis, structure and luminescence properties of lanthanide complex
 with a new tetrapodal ligand featuring salicylamide arms
;
_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               9
_journal_paper_doi               10.1016/j.jssc.2009.07.062
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'C106 H114 Cl3 N8 Nd O46'
_chemical_formula_weight         2486.64
_chemical_name_systematic
; 
 1,1,1,1-tetrakis {[(2'-(2-furfurylaminoformyl)phenoxyl]methyl
}methane Neodymium(III) perchlorate    
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.609(8)
_cell_angle_beta                 99.710(9)
_cell_angle_gamma                102.620(8)
_cell_formula_units_Z            2
_cell_length_a                   13.998(8)
_cell_length_b                   18.871(10)
_cell_length_c                   25.494(14)
_cell_measurement_reflns_used    3101
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.374
_cell_measurement_theta_min      2.406
_cell_volume                     6470(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_sigmaI/netI    0.2592
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33544
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.8665
_exptl_absorpt_correction_T_min  0.7990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2570
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.402
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1481
_refine_ls_number_reflns         22273
_refine_ls_number_restraints     624
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.2462
_refine_ls_R_factor_gt           0.0983
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0030P)²+0.3154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2624
_reflns_number_gt                8489
_reflns_number_total             22273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-1.cif
_cod_data_source_block           060522f
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        6469(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1563765
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.18529(4) 0.42986(3) 0.23216(2) 0.0521(2) Uani 1 1 d . . .
Cl1 Cl 0.3149(3) 0.7029(2) 0.34661(17) 0.1063(12) Uani 1 1 d U . .
Cl2 Cl 0.2515(4) 0.1762(3) 0.1924(3) 0.1491(19) Uani 1 1 d DU . .
Cl3 Cl 0.1282(11) 0.4061(9) 0.7591(7) 0.505(9) Uani 1 1 d DU . .
N1 N 0.3431(6) 0.3065(5) 0.3477(4) 0.077(3) Uani 1 1 d . . .
H1 H 0.3891 0.2933 0.3696 0.092 Uiso 1 1 calc R . .
N2 N 0.7048(9) 0.4718(6) 0.5215(4) 0.101(4) Uani 1 1 d . . .
H2 H 0.6724 0.4395 0.4972 0.121 Uiso 1 1 calc R . .
N3 N 0.7874(8) 0.1338(6) 0.3890(5) 0.091(3) Uani 1 1 d . . .
H3 H 0.7538 0.1158 0.4129 0.109 Uiso 1 1 calc R . .
N4 N 0.4264(6) 0.0888(5) 0.5586(3) 0.067(2) Uani 1 1 d . . .
H4 H 0.4535 0.1217 0.5393 0.081 Uiso 1 1 calc R . .
N5 N 0.2616(6) 0.5853(5) 0.1167(3) 0.081(3) Uani 1 1 d . . .
H5 H 0.2856 0.6216 0.0992 0.097 Uiso 1 1 calc R . .
N6 N 0.2173(10) 0.8115(6) -0.1328(6) 0.123(5) Uani 1 1 d . . .
H6 H 0.2497 0.8482 -0.1120 0.148 Uiso 1 1 calc R . .
N7 N 0.5359(8) 0.9636(5) 0.0966(4) 0.093(3) Uani 1 1 d . . .
H7 H 0.5055 0.9218 0.0817 0.112 Uiso 1 1 calc R . .
N8 N 0.6385(8) 0.6554(8) -0.0212(6) 0.136(5) Uani 1 1 d . . .
H8 H 0.5965 0.6651 -0.0028 0.163 Uiso 1 1 calc R . .
O1 O 0.5340(5) 0.3116(3) 0.3787(2) 0.0553(18) Uani 1 1 d . . .
O2 O 0.5532(5) 0.3515(3) 0.5023(3) 0.0558(17) Uani 1 1 d . . .
O3 O 0.7330(5) 0.2119(4) 0.4711(3) 0.0598(19) Uani 1 1 d . . .
O4 O 0.4803(5) 0.1254(3) 0.4650(2) 0.0536(17) Uani 1 1 d . . .
O5 O 0.3023(6) 0.3699(4) 0.2780(3) 0.074(2) Uani 1 1 d . . .
O6 O 0.2379(8) 0.2431(7) 0.4465(5) 0.177(6) Uani 1 1 d DU . .
O7 O 0.7082(7) 0.5337(4) 0.5963(3) 0.104(3) Uani 1 1 d . . .
O8 O 0.8509(13) 0.5117(11) 0.4337(10) 0.208(8) Uani 1 1 d D . .
O9 O 0.9115(9) 0.2190(7) 0.3697(6) 0.171(5) Uani 1 1 d . . .
O10 O 0.6369(11) 0.1795(6) 0.3069(4) 0.131(4) Uani 1 1 d . . .
O11 O 0.3366(6) -0.0240(4) 0.5608(3) 0.095(3) Uani 1 1 d . . .
O12 O 0.2574(11) 0.1083(7) 0.6147(6) 0.163(5) Uani 1 1 d . . .
O13 O 0.4154(5) 0.6891(3) 0.1044(2) 0.0599(19) Uani 1 1 d . . .
O14 O 0.2505(6) 0.7793(4) -0.0176(3) 0.071(2) Uani 1 1 d . . .
O15 O 0.5040(5) 0.8667(3) 0.0141(2) 0.065(2) Uani 1 1 d . . .
O16 O 0.4463(6) 0.6423(4) -0.0119(3) 0.069(2) Uani 1 1 d . . .
O17 O 0.2822(5) 0.5176(4) 0.1854(3) 0.067(2) Uani 1 1 d . . .
O18 O 0.1315(8) 0.5663(6) 0.0077(5) 0.139(5) Uani 1 1 d . . .
O19 O 0.0809(10) 0.7191(6) -0.1494(5) 0.190(6) Uani 1 1 d U . .
O20 O 0.4373(18) 0.7780(11) -0.1614(6) 0.229(8) Uani 1 1 d D . .
O21 O 0.6480(8) 1.0616(5) 0.0939(4) 0.150(4) Uani 1 1 d . . .
O22 O 0.4977(10) 0.8821(8) 0.1981(7) 0.184(5) Uani 1 1 d DU . .
O23 O 0.6706(8) 0.5841(6) -0.0793(4) 0.132(4) Uani 1 1 d . . .
O24 O 0.7476(15) 0.8065(11) 0.0530(8) 0.260(9) Uani 1 1 d D . .
O25 O 0.2911(5) 0.5115(3) 0.3046(3) 0.076(2) Uani 1 1 d . . .
H25A H 0.3164 0.5595 0.2970 0.091 Uiso 1 1 d R . .
H25B H 0.3044 0.4955 0.3360 0.091 Uiso 1 1 d R . .
O26 O 0.0937(6) 0.4157(4) 0.3034(3) 0.106(3) Uani 1 1 d . . .
H26A H 0.0971 0.4547 0.3246 0.127 Uiso 1 1 d R . .
H26B H 0.0581 0.3717 0.3086 0.127 Uiso 1 1 d R . .
O27 O 0.0972(5) 0.2981(3) 0.2283(3) 0.080(2) Uani 1 1 d . . .
H27A H 0.1308 0.2625 0.2264 0.096 Uiso 1 1 d R . .
H27B H 0.0298 0.2855 0.2264 0.096 Uiso 1 1 d R . .
O28 O 0.0288(5) 0.4121(4) 0.1671(3) 0.088(3) Uani 1 1 d . . .
H28A H -0.0079 0.3667 0.1600 0.106 Uiso 1 1 d R . .
H28B H 0.0111 0.4497 0.1490 0.106 Uiso 1 1 d R . .
O29 O 0.1162(6) 0.5406(4) 0.2346(3) 0.097(3) Uani 1 1 d . . .
H29A H 0.1582 0.5843 0.2360 0.117 Uiso 1 1 d R . .
H29B H 0.0522 0.5363 0.2340 0.117 Uiso 1 1 d R . .
O30 O 0.2321(6) 0.3666(4) 0.1583(3) 0.095(3) Uani 1 1 d . . .
H30A H 0.2723 0.3914 0.1385 0.114 Uiso 1 1 d R . .
H30B H 0.2053 0.3184 0.1505 0.114 Uiso 1 1 d R . .
O31 O 0.3407(11) 0.6656(7) 0.3050(6) 0.196(5) Uani 1 1 d U . .
O32 O 0.2541(12) 0.7475(8) 0.3301(6) 0.205(6) Uani 1 1 d U . .
O33 O 0.3982(11) 0.7455(7) 0.3825(5) 0.203(6) Uani 1 1 d U . .
O34 O 0.2730(10) 0.6463(6) 0.3799(5) 0.169(5) Uani 1 1 d U . .
O35 O 0.2714(13) 0.1118(6) 0.1854(6) 0.226(6) Uani 1 1 d DU . .
O36 O 0.3367(13) 0.2217(9) 0.2279(7) 0.314(9) Uani 1 1 d DU . .
O37 O 0.1738(13) 0.1779(9) 0.2224(7) 0.273(7) Uani 1 1 d DU . .
O38 O 0.2347(13) 0.2180(8) 0.1489(6) 0.246(7) Uani 1 1 d DU . .
O39 O 0.066(2) 0.4559(14) 0.7343(11) 0.447(11) Uani 1 1 d DU . .
O40 O 0.2164(18) 0.4492(14) 0.7915(10) 0.437(11) Uani 1 1 d DU . .
O41 O 0.077(2) 0.3610(16) 0.7950(10) 0.473(11) Uani 1 1 d DU . .
O42 O 0.1407(11) 0.3710(8) 0.7179(6) 0.199(6) Uani 1 1 d DU . .
O43 O 0.9044(13) 0.3244(10) 0.2898(7) 0.246(7) Uani 1 1 d U . .
O44 O 0.1881(18) 0.6752(9) 0.2073(8) 0.308(11) Uani 1 1 d . . .
O46 O 0.987(2) 0.192(2) 0.2778(11) 0.51(3) Uani 1 1 d . . .
O45 O 0.0832(9) 0.5554(7) 0.3437(6) 0.191(6) Uani 1 1 d . A 2
C1 C 0.5783(7) 0.2473(5) 0.4565(4) 0.046(2) Uani 1 1 d . . .
C2 C 0.6179(7) 0.2962(5) 0.4147(4) 0.051(3) Uani 1 1 d . . .
H2A H 0.6603 0.3411 0.4315 0.061 Uiso 1 1 calc R . .
H2B H 0.6568 0.2723 0.3952 0.061 Uiso 1 1 calc R . .
C3 C 0.5073(7) 0.2774(5) 0.4840(4) 0.049(3) Uani 1 1 d . . .
H3A H 0.4457 0.2757 0.4595 0.059 Uiso 1 1 calc R . .
H3B H 0.4921 0.2485 0.5140 0.059 Uiso 1 1 calc R . .
C4 C 0.6672(8) 0.2398(5) 0.4977(4) 0.055(3) Uani 1 1 d . . .
H4A H 0.7004 0.2868 0.5151 0.066 Uiso 1 1 calc R . .
H4B H 0.6456 0.2071 0.5246 0.066 Uiso 1 1 calc R . .
C5 C 0.5238(7) 0.1734(5) 0.4290(4) 0.050(2) Uani 1 1 d . . .
H5A H 0.4724 0.1805 0.4002 0.060 Uiso 1 1 calc R . .
H5B H 0.5704 0.1519 0.4137 0.060 Uiso 1 1 calc R . .
C6 C 0.3690(9) 0.3475(6) 0.3093(4) 0.059(3) Uani 1 1 d . . .
C7 C 0.4732(8) 0.3730(5) 0.3041(4) 0.048(2) Uani 1 1 d . . .
C8 C 0.4908(10) 0.4184(6) 0.2633(5) 0.075(3) Uani 1 1 d . . .
H8A H 0.4377 0.4292 0.2402 0.090 Uiso 1 1 calc R . .
C9 C 0.5874(11) 0.4481(7) 0.2564(5) 0.083(4) Uani 1 1 d . . .
H9 H 0.5989 0.4798 0.2293 0.100 Uiso 1 1 calc R . .
C10 C 0.6667(10) 0.4307(6) 0.2899(5) 0.076(3) Uani 1 1 d . . .
H10 H 0.7314 0.4501 0.2850 0.091 Uiso 1 1 calc R . .
C11 C 0.6504(8) 0.3855(6) 0.3297(4) 0.068(3) Uani 1 1 d . . .
H11 H 0.7041 0.3743 0.3522 0.082 Uiso 1 1 calc R . .
C12 C 0.5557(8) 0.3560(5) 0.3374(4) 0.052(3) Uani 1 1 d . . .
C13 C 0.2398(9) 0.2816(8) 0.3557(5) 0.108(5) Uani 1 1 d . . .
H13A H 0.2164 0.3223 0.3683 0.130 Uiso 1 1 calc R . .
H13B H 0.1978 0.2627 0.3220 0.130 Uiso 1 1 calc R . .
C14 C 0.2329(9) 0.2267(8) 0.3932(6) 0.103(5) Uani 1 1 d D . .
C15 C 0.2208(17) 0.1504(10) 0.3860(8) 0.237(15) Uani 1 1 d D . .
H15 H 0.2198 0.1251 0.3544 0.284 Uiso 1 1 calc R . .
C16 C 0.2105(15) 0.1199(9) 0.4355(9) 0.205(13) Uani 1 1 d D . .
H16 H 0.1946 0.0707 0.4418 0.246 Uiso 1 1 calc R . .
C17 C 0.2295(15) 0.1797(12) 0.4745(6) 0.176(9) Uani 1 1 d DU . .
H17 H 0.2351 0.1764 0.5112 0.212 Uiso 1 1 calc R . .
C18 C 0.6605(10) 0.4887(6) 0.5588(5) 0.070(3) Uani 1 1 d . . .
C19 C 0.5554(9) 0.4529(5) 0.5601(4) 0.056(3) Uani 1 1 d . . .
C20 C 0.5042(9) 0.3858(6) 0.5334(4) 0.060(3) Uani 1 1 d . . .
C21 C 0.4084(11) 0.3604(7) 0.5388(5) 0.091(4) Uani 1 1 d . . .
H21 H 0.3732 0.3174 0.5203 0.109 Uiso 1 1 calc R . .
C22 C 0.3597(11) 0.3958(9) 0.5711(6) 0.110(5) Uani 1 1 d . . .
H22 H 0.2947 0.3748 0.5748 0.132 Uiso 1 1 calc R . .
C23 C 0.4058(13) 0.4597(9) 0.5967(6) 0.103(5) Uani 1 1 d . . .
H23 H 0.3742 0.4843 0.6178 0.124 Uiso 1 1 calc R . .
C24 C 0.5032(12) 0.4873(7) 0.5901(5) 0.087(4) Uani 1 1 d . . .
H24 H 0.5358 0.5321 0.6070 0.105 Uiso 1 1 calc R . .
C25 C 0.8080(13) 0.5056(12) 0.5195(8) 0.174(8) Uani 1 1 d U . .
H25C H 0.8133 0.5572 0.5148 0.209 Uiso 1 1 calc R . .
H25D H 0.8484 0.5005 0.5535 0.209 Uiso 1 1 calc R . .
C26 C 0.8474(11) 0.4770(12) 0.4789(7) 0.110(6) Uani 1 1 d D . .
C27 C 0.8748(15) 0.4144(11) 0.4764(10) 0.156(9) Uani 1 1 d D . .
H27 H 0.8732 0.3792 0.5017 0.187 Uiso 1 1 calc R . .
C28 C 0.9062(15) 0.4132(18) 0.4283(11) 0.181(9) Uani 1 1 d DU . .
H28 H 0.9324 0.3762 0.4160 0.217 Uiso 1 1 calc R . .
C29 C 0.894(2) 0.4719(16) 0.4011(12) 0.210(14) Uani 1 1 d D . .
H29 H 0.9110 0.4837 0.3680 0.252 Uiso 1 1 calc R . .
C30 C 0.8603(13) 0.1894(10) 0.4035(8) 0.104(5) Uani 1 1 d . . .
C31 C 0.8967(12) 0.2115(9) 0.4575(9) 0.107(5) Uani 1 1 d . . .
C32 C 0.8330(10) 0.2243(6) 0.4935(6) 0.078(4) Uani 1 1 d . . .
C33 C 0.8667(11) 0.2480(7) 0.5471(6) 0.105(5) Uani 1 1 d . . .
H33 H 0.8219 0.2530 0.5693 0.126 Uiso 1 1 calc R . .
C34 C 0.9699(19) 0.2642(11) 0.5668(11) 0.183(10) Uani 1 1 d . . .
H34 H 0.9965 0.2843 0.6010 0.220 Uiso 1 1 calc R . .
C35 C 1.031(2) 0.248(2) 0.5313(13) 0.249(17) Uani 1 1 d . . .
H35 H 1.0963 0.2482 0.5459 0.298 Uiso 1 1 calc R . .
C36 C 1.0025(16) 0.2316(12) 0.4775(12) 0.186(9) Uani 1 1 d . . .
H36 H 1.0489 0.2335 0.4551 0.223 Uiso 1 1 calc R . .
C37 C 0.7575(13) 0.0992(10) 0.3358(6) 0.124(6) Uani 1 1 d . . .
H37A H 0.7556 0.0476 0.3376 0.149 Uiso 1 1 calc R . .
H37B H 0.8056 0.1199 0.3137 0.149 Uiso 1 1 calc R . .
C38 C 0.6585(18) 0.1098(9) 0.3117(6) 0.106(5) Uani 1 1 d . . .
C39 C 0.5749(16) 0.0643(9) 0.2874(6) 0.111(5) Uani 1 1 d . . .
H39 H 0.5670 0.0142 0.2835 0.133 Uiso 1 1 calc R . .
C40 C 0.4994(16) 0.1024(13) 0.2681(6) 0.124(6) Uani 1 1 d . . .
H40 H 0.4353 0.0824 0.2503 0.149 Uiso 1 1 calc R . .
C41 C 0.538(2) 0.1699(16) 0.2805(7) 0.153(9) Uani 1 1 d . . .
H41 H 0.5051 0.2073 0.2729 0.184 Uiso 1 1 calc R . .
C42 C 0.3792(8) 0.0243(6) 0.5362(4) 0.062(3) Uani 1 1 d . . .
C43 C 0.3765(8) 0.0104(5) 0.4778(4) 0.059(3) Uani 1 1 d . . .
C44 C 0.4234(8) 0.0575(5) 0.4434(4) 0.056(3) Uani 1 1 d . . .
C45 C 0.4143(8) 0.0390(5) 0.3900(4) 0.063(3) Uani 1 1 d . . .
H45 H 0.4467 0.0712 0.3679 0.076 Uiso 1 1 calc R . .
C46 C 0.3564(9) -0.0283(6) 0.3693(5) 0.080(4) Uani 1 1 d . . .
H46 H 0.3511 -0.0414 0.3335 0.096 Uiso 1 1 calc R . .
C47 C 0.3070(10) -0.0754(7) 0.4016(5) 0.090(4) Uani 1 1 d . . .
H47 H 0.2667 -0.1197 0.3876 0.107 Uiso 1 1 calc R . .
C48 C 0.3179(9) -0.0559(6) 0.4561(5) 0.078(4) Uani 1 1 d . . .
H48 H 0.2852 -0.0881 0.4780 0.094 Uiso 1 1 calc R . .
C49 C 0.4334(10) 0.1052(6) 0.6152(4) 0.080(4) Uani 1 1 d . . .
H49A H 0.4991 0.1345 0.6292 0.096 Uiso 1 1 calc R . .
H49B H 0.4252 0.0602 0.6337 0.096 Uiso 1 1 calc R . .
C50 C 0.3580(12) 0.1445(9) 0.6260(5) 0.089(4) Uani 1 1 d . . .
C51 C 0.3624(15) 0.2153(10) 0.6388(6) 0.123(5) Uani 1 1 d . . .
H51 H 0.4186 0.2531 0.6449 0.148 Uiso 1 1 calc R . .
C52 C 0.261(2) 0.2193(16) 0.6411(7) 0.151(8) Uani 1 1 d . . .
H52 H 0.2413 0.2609 0.6504 0.181 Uiso 1 1 calc R . .
C53 C 0.201(2) 0.1540(19) 0.6276(13) 0.219(14) Uani 1 1 d . . .
H53 H 0.1328 0.1420 0.6270 0.263 Uiso 1 1 calc R . .
C54 C 0.3995(7) 0.7487(4) 0.0213(3) 0.044(2) Uani 1 1 d . . .
C55 C 0.4696(7) 0.7451(5) 0.0749(4) 0.054(3) Uani 1 1 d . . .
H55A H 0.5306 0.7328 0.0686 0.065 Uiso 1 1 calc R . .
H55B H 0.4864 0.7917 0.0947 0.065 Uiso 1 1 calc R . .
C56 C 0.3112(8) 0.7755(5) 0.0311(4) 0.054(3) Uani 1 1 d . . .
H56A H 0.2747 0.7426 0.0535 0.064 Uiso 1 1 calc R . .
H56B H 0.3325 0.8232 0.0493 0.064 Uiso 1 1 calc R . .
C57 C 0.4602(8) 0.7967(5) -0.0139(4) 0.063(3) Uani 1 1 d . . .
H57A H 0.5122 0.7742 -0.0222 0.075 Uiso 1 1 calc R . .
H57B H 0.4180 0.8031 -0.0470 0.075 Uiso 1 1 calc R . .
C58 C 0.3644(8) 0.6722(5) -0.0069(4) 0.057(3) Uani 1 1 d . . .
H58A H 0.3215 0.6406 0.0135 0.068 Uiso 1 1 calc R . .
H58B H 0.3264 0.6754 -0.0420 0.068 Uiso 1 1 calc R . .
C59 C 0.3144(8) 0.5714(6) 0.1612(4) 0.059(3) Uani 1 1 d . . .
C60 C 0.4168(7) 0.6170(5) 0.1800(4) 0.048(3) Uani 1 1 d . . .
C61 C 0.4662(7) 0.6745(5) 0.1527(4) 0.049(3) Uani 1 1 d . . .
C62 C 0.5609(7) 0.7116(5) 0.1747(4) 0.057(3) Uani 1 1 d . . .
H62 H 0.5939 0.7494 0.1569 0.069 Uiso 1 1 calc R . .
C63 C 0.6069(8) 0.6929(6) 0.2229(5) 0.074(4) Uani 1 1 d . . .
H63 H 0.6711 0.7179 0.2373 0.089 Uiso 1 1 calc R . .
C64 C 0.5588(9) 0.6378(6) 0.2499(4) 0.080(4) Uani 1 1 d . . .
H64 H 0.5896 0.6259 0.2828 0.096 Uiso 1 1 calc R . .
C65 C 0.4658(8) 0.6007(5) 0.2282(4) 0.063(3) Uani 1 1 d . . .
H65 H 0.4341 0.5628 0.2466 0.076 Uiso 1 1 calc R . .
C66 C 0.1625(10) 0.5405(7) 0.0961(6) 0.134(7) Uani 1 1 d . . .
H66A H 0.1242 0.5329 0.1247 0.161 Uiso 1 1 calc R . .
H66B H 0.1690 0.4934 0.0835 0.161 Uiso 1 1 calc R . .
C67 C 0.1089(11) 0.5743(8) 0.0524(6) 0.088(5) Uani 1 1 d . . .
C68 C 0.0340(17) 0.6123(10) 0.0440(11) 0.154(7) Uani 1 1 d . . .
H68 H 0.0000 0.6285 0.0683 0.185 Uiso 1 1 calc R . .
C69 C 0.0230(16) 0.6199(9) -0.0128(11) 0.140(9) Uani 1 1 d . . .
H69 H -0.0209 0.6442 -0.0326 0.168 Uiso 1 1 calc R . .
C70 C 0.0805(17) 0.5895(12) -0.0314(9) 0.140(8) Uani 1 1 d U . .
H70 H 0.0853 0.5845 -0.0671 0.168 Uiso 1 1 calc R . .
C71 C 0.1327(16) 0.7722(8) -0.1182(8) 0.123(7) Uani 1 1 d . . .
C72 C 0.1015(11) 0.7918(8) -0.0674(8) 0.114(6) Uani 1 1 d D . .
C73 C 0.1595(11) 0.7960(6) -0.0179(7) 0.086(4) Uani 1 1 d D . .
C74 C 0.1261(10) 0.8110(7) 0.0274(8) 0.121(5) Uani 1 1 d DU . .
H74 H 0.1658 0.8118 0.0606 0.145 Uiso 1 1 calc R . .
C75 C 0.0288(12) 0.8254(8) 0.0228(9) 0.148(6) Uani 1 1 d DU . .
H75 H 0.0039 0.8358 0.0529 0.177 Uiso 1 1 calc R . .
C76 C -0.0270(14) 0.8233(9) -0.0277(9) 0.152(6) Uani 1 1 d DU . .
H76 H -0.0896 0.8338 -0.0311 0.183 Uiso 1 1 calc R . .
C77 C 0.0060(13) 0.8064(9) -0.0736(9) 0.151(6) Uani 1 1 d DU . .
H77 H -0.0333 0.8048 -0.1070 0.182 Uiso 1 1 calc R . .
C78 C 0.2594(17) 0.7978(10) -0.1807(6) 0.149(5) Uani 1 1 d U . .
H78A H 0.2065 0.7715 -0.2082 0.179 Uiso 1 1 calc R . .
H78B H 0.2879 0.8439 -0.1945 0.179 Uiso 1 1 calc R . .
C79 C 0.334(2) 0.7569(10) -0.1690(7) 0.150(6) Uani 1 1 d DU . .
C80 C 0.3041(16) 0.6850(8) -0.1642(5) 0.133(5) Uani 1 1 d DU . .
H80 H 0.2390 0.6587 -0.1663 0.160 Uiso 1 1 calc R . .
C81 C 0.3862(17) 0.6587(12) -0.1560(6) 0.162(6) Uani 1 1 d DU . .
H81 H 0.3854 0.6095 -0.1535 0.194 Uiso 1 1 calc R . .
C82 C 0.4688(17) 0.7099(12) -0.1517(6) 0.158(5) Uani 1 1 d DU . .
H82 H 0.5337 0.7037 -0.1442 0.190 Uiso 1 1 calc R . .
C83 C 0.6045(12) 1.0030(7) 0.0736(6) 0.102(3) Uani 1 1 d U . .
C84 C 0.6281(10) 0.9764(6) 0.0250(5) 0.086(3) Uani 1 1 d U . .
C85 C 0.7068(11) 1.0191(7) 0.0068(6) 0.115(4) Uani 1 1 d U . .
H85 H 0.7406 1.0621 0.0259 0.138 Uiso 1 1 calc R . .
C86 C 0.7367(12) 1.0010(8) -0.0375(6) 0.131(4) Uani 1 1 d U . .
H86 H 0.7918 1.0309 -0.0477 0.157 Uiso 1 1 calc R . .
C87 C 0.6887(12) 0.9399(7) -0.0681(6) 0.131(4) Uani 1 1 d U . .
H87 H 0.7088 0.9289 -0.0996 0.157 Uiso 1 1 calc R . .
C88 C 0.6088(11) 0.8946(7) -0.0509(5) 0.110(4) Uani 1 1 d U . .
H88 H 0.5751 0.8524 -0.0710 0.132 Uiso 1 1 calc R . .
C89 C 0.5796(10) 0.9111(6) -0.0053(5) 0.083(3) Uani 1 1 d U . .
C90 C 0.5067(13) 0.9862(8) 0.1470(6) 0.132(5) Uani 1 1 d U . .
H90A H 0.5668 1.0067 0.1722 0.159 Uiso 1 1 calc R . .
H90B H 0.4710 1.0246 0.1393 0.159 Uiso 1 1 calc R . .
C91 C 0.4480(17) 0.9317(9) 0.1715(7) 0.142(5) Uani 1 1 d DU . .
C92 C 0.3488(17) 0.914(2) 0.1798(13) 0.35(3) Uani 1 1 d D . .
H92 H 0.2991 0.9373 0.1653 0.427 Uiso 1 1 calc R . .
C93 C 0.3368(18) 0.8553(19) 0.2136(18) 0.38(3) Uani 1 1 d D . .
H93 H 0.2783 0.8330 0.2250 0.450 Uiso 1 1 calc R . .
C94 C 0.432(2) 0.8359(12) 0.2275(9) 0.212(13) Uani 1 1 d D . .
H94 H 0.4475 0.8008 0.2507 0.254 Uiso 1 1 calc R . .
C95 C 0.6086(13) 0.6003(9) -0.0546(6) 0.090(4) Uani 1 1 d . . .
C96 C 0.5068(12) 0.5585(6) -0.0612(5) 0.083(4) Uani 1 1 d . . .
C97 C 0.4270(10) 0.5769(6) -0.0410(4) 0.067(3) Uani 1 1 d . . .
C98 C 0.3368(10) 0.5327(6) -0.0496(5) 0.098(4) Uani 1 1 d . . .
H98 H 0.2851 0.5433 -0.0346 0.118 Uiso 1 1 calc R . .
C99 C 0.3228(16) 0.4689(7) -0.0824(8) 0.144(8) Uani 1 1 d . . .
H99 H 0.2593 0.4390 -0.0901 0.173 Uiso 1 1 calc R . .
C100 C 0.393(2) 0.4499(9) -0.1022(8) 0.142(8) Uani 1 1 d . . .
H100 H 0.3804 0.4073 -0.1234 0.171 Uiso 1 1 calc R . .
C101 C 0.4848(15) 0.4928(8) -0.0915(6) 0.113(5) Uani 1 1 d . . .
H101 H 0.5359 0.4782 -0.1047 0.136 Uiso 1 1 calc R . .
C102 C 0.7379(13) 0.7030(11) -0.0118(7) 0.180(6) Uani 1 1 d DU . .
H10A H 0.7865 0.6740 -0.0142 0.217 Uiso 1 1 calc R . .
H10B H 0.7423 0.7378 -0.0395 0.217 Uiso 1 1 calc R . .
C103 C 0.7615(15) 0.7407(11) 0.0380(11) 0.167(6) Uani 1 1 d DU . .
C104 C 0.8031(15) 0.7115(11) 0.0800(8) 0.166(6) Uani 1 1 d DU . .
H104 H 0.8206 0.6667 0.0815 0.199 Uiso 1 1 calc R . .
C105 C 0.8145(14) 0.7613(12) 0.1203(8) 0.188(6) Uani 1 1 d DU . .
H105 H 0.8441 0.7539 0.1547 0.225 Uiso 1 1 calc R . .
C106 C 0.7813(16) 0.8223(11) 0.1087(9) 0.189(6) Uani 1 1 d DU . .
H106 H 0.7806 0.8622 0.1303 0.226 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'
Nd Nd -0.1943 3.0179 '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'
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
O5 Nd1 O17 103.2(2) . .
O5 Nd1 O26 91.2(3) . .
O17 Nd1 O26 143.2(3) . .
O5 Nd1 O25 71.2(2) . .
O17 Nd1 O25 77.8(2) . .
O26 Nd1 O25 75.3(3) . .
O5 Nd1 O28 144.0(2) . .
O17 Nd1 O28 96.8(2) . .
O26 Nd1 O28 90.2(3) . .
O25 Nd1 O28 143.2(3) . .
O5 Nd1 O30 78.1(3) . .
O17 Nd1 O30 71.5(2) . .
O26 Nd1 O30 145.2(3) . .
O25 Nd1 O30 129.6(3) . .
O28 Nd1 O30 80.4(3) . .
O5 Nd1 O29 143.7(3) . .
O17 Nd1 O29 74.1(3) . .
O26 Nd1 O29 74.4(3) . .
O25 Nd1 O29 72.9(2) . .
O28 Nd1 O29 70.7(3) . .
O30 Nd1 O29 131.3(3) . .
O5 Nd1 O27 74.7(2) . .
O17 Nd1 O27 142.8(3) . .
O26 Nd1 O27 73.5(3) . .
O25 Nd1 O27 132.5(2) . .
O28 Nd1 O27 71.3(2) . .
O30 Nd1 O27 71.7(3) . .
O29 Nd1 O27 129.3(3) . .
O32 Cl1 O31 114.1(10) . .
O32 Cl1 O33 106.8(10) . .
O31 Cl1 O33 114.3(10) . .
O32 Cl1 O34 113.5(10) . .
O31 Cl1 O34 104.9(8) . .
O33 Cl1 O34 102.9(8) . .
O35 Cl2 O38 119.6(10) . .
O35 Cl2 O37 115.8(10) . .
O38 Cl2 O37 106.3(9) . .
O35 Cl2 O36 108.1(10) . .
O38 Cl2 O36 104.4(10) . .
O37 Cl2 O36 100.3(10) . .
O42 Cl3 O41 114.0(16) . .
O42 Cl3 O40 116.6(16) . .
O41 Cl3 O40 105.8(15) . .
O42 Cl3 O39 102.1(14) . .
O41 Cl3 O39 109.6(15) . .
O40 Cl3 O39 108.6(15) . .
C6 N1 C13 123.7(9) . .
C6 N1 H1 118.1 . .
C13 N1 H1 118.1 . .
C18 N2 C25 122.1(12) . .
C18 N2 H2 119.0 . .
C25 N2 H2 119.0 . .
C30 N3 C37 125.5(14) . .
C30 N3 H3 117.2 . .
C37 N3 H3 117.2 . .
C42 N4 C49 121.4(9) . .
C42 N4 H4 119.3 . .
C49 N4 H4 119.3 . .
C59 N5 C66 121.7(9) . .
C59 N5 H5 119.1 . .
C66 N5 H5 119.1 . .
C71 N6 C78 127.0(15) . .
C71 N6 H6 116.5 . .
C78 N6 H6 116.5 . .
C83 N7 C90 124.5(11) . .
C83 N7 H7 117.7 . .
C90 N7 H7 117.7 . .
C95 N8 C102 125.6(15) . .
C95 N8 H8 117.2 . .
C102 N8 H8 117.2 . .
C12 O1 C2 116.6(7) . .
C20 O2 C3 117.2(8) . .
C32 O3 C4 119.6(9) . .
C44 O4 C5 116.4(7) . .
C6 O5 Nd1 169.1(7) . .
C14 O6 C17 109.8(10) . .
C26 O8 C29 107(2) . .
C41 O10 C38 107.4(16) . .
C53 O12 C50 109.0(18) . .
C61 O13 C55 116.0(7) . .
C73 O14 C56 119.0(10) . .
C89 O15 C57 117.3(8) . .
C97 O16 C58 117.1(8) . .
C59 O17 Nd1 164.8(7) . .
C67 O18 C70 116.7(17) . .
C79 O20 C82 103(2) . .
C91 O22 C94 109.1(10) . .
C103 O24 C106 111(2) . .
Nd1 O25 H25A 118.1 . .
Nd1 O25 H25B 120.1 . .
H25A O25 H25B 121.7 . .
Nd1 O26 H26A 118.7 . .
Nd1 O26 H26B 119.2 . .
H26A O26 H26B 122.1 . .
Nd1 O27 H27A 120.7 . .
Nd1 O27 H27B 120.2 . .
H27A O27 H27B 118.9 . .
Nd1 O28 H28A 117.9 . .
Nd1 O28 H28B 121.3 . .
H28A O28 H28B 120.6 . .
Nd1 O29 H29A 118.2 . .
Nd1 O29 H29B 120.0 . .
H29A O29 H29B 121.8 . .
Nd1 O30 H30A 119.6 . .
Nd1 O30 H30B 119.9 . .
H30A O30 H30B 120.4 . .
C3 C1 C2 112.8(7) . .
C3 C1 C4 108.8(8) . .
C2 C1 C4 107.2(8) . .
C3 C1 C5 108.9(8) . .
C2 C1 C5 108.1(7) . .
C4 C1 C5 111.0(7) . .
O1 C2 C1 108.2(7) . .
O1 C2 H2A 110.1 . .
C1 C2 H2A 110.1 . .
O1 C2 H2B 110.1 . .
C1 C2 H2B 110.1 . .
H2A C2 H2B 108.4 . .
O2 C3 C1 108.7(8) . .
O2 C3 H3A 110.0 . .
C1 C3 H3A 110.0 . .
O2 C3 H3B 110.0 . .
C1 C3 H3B 110.0 . .
H3A C3 H3B 108.3 . .
O3 C4 C1 108.0(8) . .
O3 C4 H4A 110.1 . .
C1 C4 H4A 110.1 . .
O3 C4 H4B 110.1 . .
C1 C4 H4B 110.1 . .
H4A C4 H4B 108.4 . .
O4 C5 C1 111.6(7) . .
O4 C5 H5A 109.3 . .
C1 C5 H5A 109.3 . .
O4 C5 H5B 109.3 . .
C1 C5 H5B 109.3 . .
H5A C5 H5B 108.0 . .
O5 C6 N1 118.8(10) . .
O5 C6 C7 119.3(10) . .
N1 C6 C7 121.7(9) . .
C8 C7 C12 118.2(10) . .
C8 C7 C6 116.0(10) . .
C12 C7 C6 125.8(9) . .
C7 C8 C9 120.4(11) . .
C7 C8 H8A 119.8 . .
C9 C8 H8A 119.8 . .
C10 C9 C8 120.0(11) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C11 C10 C9 120.1(12) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C10 C11 C12 120.8(10) . .
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 . .
C11 C12 O1 123.6(9) . .
C11 C12 C7 120.4(9) . .
O1 C12 C7 115.8(9) . .
C14 C13 N1 110.5(9) . .
C14 C13 H13A 109.6 . .
N1 C13 H13A 109.6 . .
C14 C13 H13B 109.6 . .
N1 C13 H13B 109.6 . .
H13A C13 H13B 108.1 . .
O6 C14 C15 108.3(9) . .
O6 C14 C13 121.4(15) . .
C15 C14 C13 130.4(15) . .
C16 C15 C14 107.7(10) . .
C16 C15 H15 126.2 . .
C14 C15 H15 126.2 . .
C15 C16 C17 107.0(10) . .
C15 C16 H16 126.5 . .
C17 C16 H16 126.5 . .
O6 C17 C16 106.7(10) . .
O6 C17 H17 126.6 . .
C16 C17 H17 126.6 . .
O7 C18 N2 119.8(12) . .
O7 C18 C19 119.1(13) . .
N2 C18 C19 121.0(10) . .
C24 C19 C20 117.1(12) . .
C24 C19 C18 117.9(11) . .
C20 C19 C18 125.0(11) . .
C21 C20 O2 123.9(10) . .
C21 C20 C19 117.7(12) . .
O2 C20 C19 118.4(11) . .
C20 C21 C22 123.1(13) . .
C20 C21 H21 118.4 . .
C22 C21 H21 118.4 . .
C23 C22 C21 120.7(15) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C22 C23 C24 116.6(14) . .
C22 C23 H23 121.7 . .
C24 C23 H23 121.7 . .
C19 C24 C23 124.7(13) . .
C19 C24 H24 117.7 . .
C23 C24 H24 117.7 . .
C26 C25 N2 114.9(14) . .
C26 C25 H25C 108.5 . .
N2 C25 H25C 108.5 . .
C26 C25 H25D 108.5 . .
N2 C25 H25D 108.5 . .
H25C C25 H25D 107.5 . .
C27 C26 O8 112.1(19) . .
C27 C26 C25 129(2) . .
O8 C26 C25 119(2) . .
C26 C27 C28 104(2) . .
C26 C27 H27 127.8 . .
C28 C27 H27 127.8 . .
C29 C28 C27 112(2) . .
C29 C28 H28 124.2 . .
C27 C28 H28 124.2 . .
C28 C29 O8 105(3) . .
C28 C29 H29 127.6 . .
O8 C29 H29 127.6 . .
O9 C30 N3 120.1(17) . .
O9 C30 C31 117.0(17) . .
N3 C30 C31 122.0(16) . .
C30 C31 C32 122.4(14) . .
C30 C31 C36 120.6(19) . .
C32 C31 C36 116.4(18) . .
O3 C32 C33 121.3(14) . .
O3 C32 C31 114.7(12) . .
C33 C32 C31 124.0(14) . .
C32 C33 C34 118.7(18) . .
C32 C33 H33 120.6 . .
C34 C33 H33 120.6 . .
C33 C34 C35 116(2) . .
C33 C34 H34 122.0 . .
C35 C34 H34 122.0 . .
C36 C35 C34 127(3) . .
C36 C35 H35 116.7 . .
C34 C35 H35 116.7 . .
C35 C36 C31 116(2) . .
C35 C36 H36 121.8 . .
C31 C36 H36 121.8 . .
N3 C37 C38 110.2(13) . .
N3 C37 H37A 109.6 . .
C38 C37 H37A 109.6 . .
N3 C37 H37B 109.6 . .
C38 C37 H37B 109.6 . .
H37A C37 H37B 108.1 . .
C39 C38 O10 104.3(18) . .
C39 C38 C37 133.2(17) . .
O10 C38 C37 122.4(18) . .
C38 C39 C40 111.6(18) . .
C38 C39 H39 124.2 . .
C40 C39 H39 124.2 . .
C41 C40 C39 106(2) . .
C41 C40 H40 127.0 . .
C39 C40 H40 127.0 . .
C40 C41 O10 111(2) . .
C40 C41 H41 124.6 . .
O10 C41 H41 124.6 . .
O11 C42 N4 122.8(11) . .
O11 C42 C43 118.5(10) . .
N4 C42 C43 118.7(10) . .
C48 C43 C44 117.5(10) . .
C48 C43 C42 115.4(10) . .
C44 C43 C42 127.1(9) . .
C45 C44 C43 121.9(9) . .
C45 C44 O4 120.7(9) . .
C43 C44 O4 117.4(9) . .
C44 C45 C46 119.6(11) . .
C44 C45 H45 120.2 . .
C46 C45 H45 120.2 . .
C47 C46 C45 120.3(11) . .
C47 C46 H46 119.8 . .
C45 C46 H46 119.8 . .
C46 C47 C48 119.3(11) . .
C46 C47 H47 120.3 . .
C48 C47 H47 120.3 . .
C43 C48 C47 121.4(11) . .
C43 C48 H48 119.3 . .
C47 C48 H48 119.3 . .
N4 C49 C50 112.4(10) . .
N4 C49 H49A 109.1 . .
C50 C49 H49A 109.1 . .
N4 C49 H49B 109.1 . .
C50 C49 H49B 109.1 . .
H49A C49 H49B 107.8 . .
C51 C50 O12 107.8(16) . .
C51 C50 C49 132.9(16) . .
O12 C50 C49 118.6(15) . .
C50 C51 C52 105.5(19) . .
C50 C51 H51 127.3 . .
C52 C51 H51 127.3 . .
C53 C52 C51 109(2) . .
C53 C52 H52 125.3 . .
C51 C52 H52 125.3 . .
C52 C53 O12 108(3) . .
C52 C53 H53 126.1 . .
O12 C53 H53 126.1 . .
C56 C54 C57 113.3(8) . .
C56 C54 C58 109.3(8) . .
C57 C54 C58 107.3(8) . .
C56 C54 C55 110.1(8) . .
C57 C54 C55 107.2(7) . .
C58 C54 C55 109.7(7) . .
O13 C55 C54 106.4(7) . .
O13 C55 H55A 110.5 . .
C54 C55 H55A 110.5 . .
O13 C55 H55B 110.5 . .
C54 C55 H55B 110.5 . .
H55A C55 H55B 108.6 . .
O14 C56 C54 108.9(9) . .
O14 C56 H56A 109.9 . .
C54 C56 H56A 109.9 . .
O14 C56 H56B 109.9 . .
C54 C56 H56B 109.9 . .
H56A C56 H56B 108.3 . .
O15 C57 C54 108.8(8) . .
O15 C57 H57A 109.9 . .
C54 C57 H57A 109.9 . .
O15 C57 H57B 109.9 . .
C54 C57 H57B 109.9 . .
H57A C57 H57B 108.3 . .
O16 C58 C54 110.6(8) . .
O16 C58 H58A 109.5 . .
C54 C58 H58A 109.5 . .
O16 C58 H58B 109.5 . .
C54 C58 H58B 109.5 . .
H58A C58 H58B 108.1 . .
O17 C59 N5 119.4(9) . .
O17 C59 C60 120.4(9) . .
N5 C59 C60 120.0(9) . .
C65 C60 C61 118.0(8) . .
C65 C60 C59 116.2(8) . .
C61 C60 C59 125.8(8) . .
O13 C61 C62 124.1(8) . .
O13 C61 C60 116.4(8) . .
C62 C61 C60 119.4(8) . .
C63 C62 C61 120.4(9) . .
C63 C62 H62 119.8 . .
C61 C62 H62 119.8 . .
C64 C63 C62 120.4(10) . .
C64 C63 H63 119.8 . .
C62 C63 H63 119.8 . .
C65 C64 C63 119.4(9) . .
C65 C64 H64 120.3 . .
C63 C64 H64 120.3 . .
C64 C65 C60 122.3(10) . .
C64 C65 H65 118.8 . .
C60 C65 H65 118.8 . .
N5 C66 C67 112.2(9) . .
N5 C66 H66A 109.2 . .
C67 C66 H66A 109.2 . .
N5 C66 H66B 109.2 . .
C67 C66 H66B 109.2 . .
H66A C66 H66B 107.9 . .
O18 C67 C68 105.5(14) . .
O18 C67 C66 115.5(19) . .
C68 C67 C66 139(2) . .
C67 C68 C69 101.0(19) . .
C67 C68 H68 129.5 . .
C69 C68 H68 129.5 . .
C70 C69 C68 110(2) . .
C70 C69 H69 125.0 . .
C68 C69 H69 125.0 . .
C69 C70 O18 107(2) . .
C69 C70 H70 126.7 . .
O18 C70 H70 126.7 . .
O19 C71 N6 118(2) . .
O19 C71 C72 122(2) . .
N6 C71 C72 120.6(15) . .
C73 C72 C77 121(2) . .
C73 C72 C71 124.3(16) . .
C77 C72 C71 115.0(17) . .
C74 C73 C72 122.1(18) . .
C74 C73 O14 123.3(13) . .
C72 C73 O14 114.5(15) . .
C73 C74 C75 118.9(18) . .
C73 C74 H74 120.5 . .
C75 C74 H74 120.5 . .
C76 C75 C74 118(2) . .
C76 C75 H75 121.0 . .
C74 C75 H75 121.0 . .
C75 C76 C77 123(2) . .
C75 C76 H76 118.4 . .
C77 C76 H76 118.4 . .
C76 C77 C72 117(2) . .
C76 C77 H77 121.4 . .
C72 C77 H77 121.4 . .
C79 C78 N6 111.7(14) . .
C79 C78 H78A 109.3 . .
N6 C78 H78A 109.3 . .
C79 C78 H78B 109.3 . .
N6 C78 H78B 109.3 . .
H78A C78 H78B 107.9 . .
C80 C79 O20 111(2) . .
C80 C79 C78 118(2) . .
O20 C79 C78 131(2) . .
C81 C80 C79 106(2) . .
C81 C80 H80 126.8 . .
C79 C80 H80 126.8 . .
C82 C81 C80 113(2) . .
C82 C81 H81 123.5 . .
C80 C81 H81 123.5 . .
C81 C82 O20 106(2) . .
C81 C82 H82 127.0 . .
O20 C82 H82 127.0 . .
O21 C83 N7 118.5(14) . .
O21 C83 C84 120.9(13) . .
N7 C83 C84 120.6(12) . .
C85 C84 C89 116.8(12) . .
C85 C84 C83 115.8(12) . .
C89 C84 C83 127.4(11) . .
C86 C85 C84 122.0(13) . .
C86 C85 H85 119.0 . .
C84 C85 H85 119.0 . .
C85 C86 C87 122.0(14) . .
C85 C86 H86 119.0 . .
C87 C86 H86 119.0 . .
C86 C87 C88 117.9(14) . .
C86 C87 H87 121.0 . .
C88 C87 H87 121.0 . .
C89 C88 C87 120.8(12) . .
C89 C88 H88 119.6 . .
C87 C88 H88 119.6 . .
C88 C89 O15 122.6(10) . .
C88 C89 C84 120.5(11) . .
O15 C89 C84 116.9(10) . .
C91 C90 N7 116.1(13) . .
C91 C90 H90A 108.3 . .
N7 C90 H90A 108.3 . .
C91 C90 H90B 108.3 . .
N7 C90 H90B 108.3 . .
H90A C90 H90B 107.4 . .
C90 C91 O22 115.4(19) . .
C90 C91 C92 137(2) . .
O22 C91 C92 107.9(10) . .
C91 C92 C93 109.1(11) . .
C91 C92 H92 125.4 . .
C93 C92 H92 125.4 . .
C92 C93 C94 107.7(11) . .
C92 C93 H93 126.1 . .
C94 C93 H93 126.1 . .
O22 C94 C93 105.9(10) . .
O22 C94 H94 127.1 . .
C93 C94 H94 127.1 . .
O23 C95 N8 117.2(16) . .
O23 C95 C96 122.5(15) . .
N8 C95 C96 120.3(14) . .
C101 C96 C97 116.2(14) . .
C101 C96 C95 116.5(15) . .
C97 C96 C95 127.4(12) . .
C98 C97 O16 121.6(12) . .
C98 C97 C96 121.1(12) . .
O16 C97 C96 117.3(11) . .
C97 C98 C99 117.5(15) . .
C97 C98 H98 121.2 . .
C99 C98 H98 121.2 . .
C100 C99 C98 123.7(18) . .
C100 C99 H99 118.1 . .
C98 C99 H99 118.1 . .
C99 C100 C101 118.6(18) . .
C99 C100 H100 120.7 . .
C101 C100 H100 120.7 . .
C100 C101 C96 122.8(16) . .
C100 C101 H101 118.6 . .
C96 C101 H101 118.6 . .
C103 C102 N8 112.9(17) . .
C103 C102 H10A 109.0 . .
N8 C102 H10A 109.0 . .
C103 C102 H10B 109.0 . .
N8 C102 H10B 109.0 . .
H10A C102 H10B 107.8 . .
C104 C103 O24 109(2) . .
C104 C103 C102 120.0(19) . .
O24 C103 C102 131(2) . .
C103 C104 C105 104(2) . .
C103 C104 H104 127.8 . .
C105 C104 H104 127.8 . .
C104 C105 C106 117.3(17) . .
C104 C105 H105 121.3 . .
C106 C105 H105 121.3 . .
C105 C106 O24 97.9(17) . .
C105 C106 H106 131.1 . .
O24 C106 H106 131.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O5 2.350(8) .
Nd1 O17 2.369(7) .
Nd1 O26 2.378(8) .
Nd1 O25 2.448(6) .
Nd1 O28 2.471(6) .
Nd1 O30 2.473(8) .
Nd1 O29 2.491(7) .
Nd1 O27 2.515(6) .
Cl1 O32 1.344(13) .
Cl1 O31 1.406(12) .
Cl1 O33 1.434(11) .
Cl1 O34 1.456(12) .
Cl2 O35 1.321(9) .
Cl2 O38 1.385(11) .
Cl2 O37 1.436(13) .
Cl2 O36 1.467(12) .
Cl3 O42 1.293(16) .
Cl3 O41 1.434(16) .
Cl3 O40 1.438(16) .
Cl3 O39 1.493(16) .
N1 C6 1.305(12) .
N1 C13 1.469(14) .
N1 H1 0.8600 .
N2 C18 1.292(15) .
N2 C25 1.456(18) .
N2 H2 0.8600 .
N3 C30 1.295(17) .
N3 C37 1.454(16) .
N3 H3 0.8600 .
N4 C42 1.322(12) .
N4 C49 1.456(13) .
N4 H4 0.8600 .
N5 C59 1.307(11) .
N5 C66 1.465(12) .
N5 H5 0.8600 .
N6 C71 1.36(2) .
N6 C78 1.49(2) .
N6 H6 0.8600 .
N7 C83 1.305(15) .
N7 C90 1.499(16) .
N7 H7 0.8600 .
N8 C95 1.285(16) .
N8 C102 1.461(18) .
N8 H8 0.8600 .
O1 C12 1.384(10) .
O1 C2 1.448(10) .
O2 C20 1.374(13) .
O2 C3 1.442(10) .
O3 C32 1.387(13) .
O3 C4 1.414(11) .
O4 C44 1.404(10) .
O4 C5 1.415(10) .
O5 C6 1.270(11) .
O6 C14 1.377(13) .
O6 C17 1.393(14) .
O7 C18 1.264(12) .
O8 C26 1.334(15) .
O8 C29 1.407(18) .
O9 C30 1.268(17) .
O10 C41 1.41(2) .
O10 C38 1.414(17) .
O11 C42 1.216(11) .
O12 C53 1.36(3) .
O12 C50 1.405(16) .
O13 C61 1.376(9) .
O13 C55 1.456(10) .
O14 C73 1.376(15) .
O14 C56 1.393(10) .
O15 C89 1.365(12) .
O15 C57 1.453(10) .
O16 C97 1.384(12) .
O16 C58 1.406(11) .
O17 C59 1.234(10) .
O18 C67 1.248(17) .
O18 C70 1.26(2) .
O19 C71 1.278(17) .
O20 C79 1.391(17) .
O20 C82 1.457(15) .
O21 C83 1.204(13) .
O22 C91 1.399(14) .
O22 C94 1.437(15) .
O23 C95 1.241(15) .
O24 C103 1.357(16) .
O24 C106 1.425(16) .
O25 H25A 0.9333 .
O25 H25B 0.8651 .
O26 H26A 0.8965 .
O26 H26B 0.8944 .
O27 H27A 0.9060 .
O27 H27B 0.9131 .
O28 H28A 0.8964 .
O28 H28B 0.9072 .
O29 H29A 0.8985 .
O29 H29B 0.8787 .
O30 H30A 0.8792 .
O30 H30B 0.9105 .
C1 C3 1.509(13) .
C1 C2 1.514(12) .
C1 C4 1.521(12) .
C1 C5 1.533(12) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.462(14) .
C7 C8 1.373(13) .
C7 C12 1.413(12) .
C8 C9 1.388(15) .
C8 H8A 0.9300 .
C9 C10 1.383(14) .
C9 H9 0.9300 .
C10 C11 1.349(13) .
C10 H10 0.9300 .
C11 C12 1.369(13) .
C11 H11 0.9300 .
C13 C14 1.418(14) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.417(14) .
C15 C16 1.407(15) .
C15 H15 0.9300 .
C16 C17 1.445(16) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.484(15) .
C19 C24 1.387(16) .
C19 C20 1.415(13) .
C20 C21 1.353(16) .
C21 C22 1.402(18) .
C21 H21 0.9300 .
C22 C23 1.341(17) .
C22 H22 0.9300 .
C23 C24 1.388(18) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.41(2) .
C25 H25C 0.9700 .
C25 H25D 0.9700 .
C26 C27 1.324(16) .
C27 C28 1.374(17) .
C27 H27 0.9300 .
C28 C29 1.339(18) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C31 1.41(2) .
C31 C32 1.43(2) .
C31 C36 1.45(2) .
C32 C33 1.404(17) .
C33 C34 1.41(2) .
C33 H33 0.9300 .
C34 C35 1.41(3) .
C34 H34 0.9300 .
C35 C36 1.37(3) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.47(2) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.34(2) .
C39 C40 1.43(2) .
C39 H39 0.9300 .
C40 C41 1.28(2) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 C43 1.504(14) .
C43 C48 1.388(13) .
C43 C44 1.395(14) .
C44 C45 1.380(13) .
C45 C46 1.392(14) .
C45 H45 0.9300 .
C46 C47 1.372(16) .
C46 H46 0.9300 .
C47 C48 1.408(15) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C50 1.475(18) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.357(19) .
C51 C52 1.44(2) .
C51 H51 0.9300 .
C52 C53 1.34(3) .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 C56 1.489(13) .
C54 C57 1.510(12) .
C54 C58 1.547(12) .
C54 C55 1.555(12) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 C60 1.497(12) .
C60 C65 1.377(12) .
C60 C61 1.411(12) .
C61 C62 1.377(12) .
C62 C63 1.374(12) .
C62 H62 0.9300 .
C63 C64 1.369(14) .
C63 H63 0.9300 .
C64 C65 1.357(13) .
C64 H64 0.9300 .
C65 H65 0.9300 .
C66 C67 1.466(16) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C67 C68 1.38(2) .
C68 C69 1.44(3) .
C68 H68 0.9300 .
C69 C70 1.23(3) .
C69 H69 0.9300 .
C70 H70 0.9300 .
C71 C72 1.50(2) .
C72 C73 1.372(15) .
C72 C77 1.407(15) .
C73 C74 1.365(15) .
C74 C75 1.431(15) .
C74 H74 0.9300 .
C75 C76 1.386(16) .
C75 H75 0.9300 .
C76 C77 1.386(16) .
C76 H76 0.9300 .
C77 H77 0.9300 .
C78 C79 1.42(3) .
C78 H78A 0.9700 .
C78 H78B 0.9700 .
C79 C80 1.344(16) .
C80 C81 1.333(16) .
C80 H80 0.9300 .
C81 C82 1.322(16) .
C81 H81 0.9300 .
C82 H82 0.9300 .
C83 C84 1.446(17) .
C84 C85 1.369(16) .
C84 C89 1.418(14) .
C85 C86 1.334(18) .
C85 H85 0.9300 .
C86 C87 1.362(17) .
C86 H86 0.9300 .
C87 C88 1.389(17) .
C87 H87 0.9300 .
C88 C89 1.352(15) .
C88 H88 0.9300 .
C90 C91 1.394(19) .
C90 H90A 0.9700 .
C90 H90B 0.9700 .
C91 C92 1.408(16) .
C92 C93 1.408(16) .
C92 H92 0.9300 .
C93 C94 1.446(17) .
C93 H93 0.9300 .
C94 H94 0.9300 .
C95 C96 1.451(18) .
C96 C101 1.400(17) .
C96 C97 1.413(17) .
C97 C98 1.334(15) .
C98 C99 1.416(19) .
C98 H98 0.9300 .
C99 C100 1.29(2) .
C99 H99 0.9300 .
C100 C101 1.34(2) .
C100 H100 0.9300 .
C101 H101 0.9300 .
C102 C103 1.40(2) .
C102 H10A 0.9700 .
C102 H10B 0.9700 .
C103 C104 1.316(17) .
C104 C105 1.351(13) .
C104 H104 0.9300 .
C105 C106 1.351(13) .
C105 H105 0.9300 .
C106 H106 0.9300 .
