#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:20:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179625 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/89/4508911.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4508911
loop_
_publ_author_name
'George, Sumod'
'Lipstman, Sophia'
'Goldberg, Israel'
_publ_section_title
;
 Porphyrin Supramolecular Solids Assembled with the Aid of Lanthanide Ions
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2651
_journal_paper_doi               10.1021/cg060520r
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C150 H100 N15 Nd4 O30'
_chemical_formula_sum            'C150 H100 N14 Nd4 O30'
_chemical_formula_weight         3155.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                99.842(2)
_cell_angle_beta                 99.877(2)
_cell_angle_gamma                96.6724(18)
_cell_formula_units_Z            2
_cell_length_a                   16.1530(6)
_cell_length_b                   16.1512(6)
_cell_length_c                   31.2991(10)
_cell_measurement_reflns_used    18198
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.41
_cell_volume                     7836.6(5)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF-96
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.6 deg. Ohi & 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  0.1330
_diffrn_reflns_av_sigmaI/netI    0.2252
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            58519
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_T_max  0.8748
_exptl_absorpt_correction_T_min  0.6449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             3156
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1767
_refine_ls_number_reflns         27434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1873
_refine_ls_R_factor_gt           0.0920
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1024P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.2116
_reflns_number_gt                12929
_reflns_number_total             27434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060520rsup1.cif
_cod_data_source_block           Compound-3
_cod_original_cell_volume        7836.7(5)
_cod_database_code               4508911
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
Nd1 Nd 0.18569(4) 0.14286(4) 0.199710(19) 0.02874(18) Uani 1 1 d .
Nd2 Nd 0.35685(4) 0.31423(4) 0.300272(19) 0.02823(17) Uani 1 1 d .
Nd3 Nd 0.64122(4) -0.47966(4) 0.586378(19) 0.03562(19) Uani 1 1 d .
Nd4 Nd 1.02035(4) 0.14115(4) 0.086368(19) 0.03567(19) Uani 1 1 d .
C1 C 0.3567(7) 0.4667(7) -0.1138(3) 0.033(3) Uani 1 1 d .
C2 C 0.3267(8) 0.4850(8) -0.1558(4) 0.049(3) Uani 1 1 d .
H2 H 0.2815 0.5163 -0.1626 0.059 Uiso 1 1 calc R
C3 C 0.3730(7) 0.4504(7) -0.1850(4) 0.036(3) Uani 1 1 d .
H3 H 0.3657 0.4524 -0.2156 0.044 Uiso 1 1 calc R
C4 C 0.4350(7) 0.4106(7) -0.1604(3) 0.032(3) Uani 1 1 d .
C5 C 0.5052(7) 0.3778(7) -0.1750(3) 0.032(3) Uani 1 1 d .
C6 C 0.5580(7) 0.3326(6) -0.1517(4) 0.028(3) Uani 1 1 d .
C7 C 0.6267(7) 0.2939(7) -0.1671(3) 0.032(3) Uani 1 1 d .
H7 H 0.6475 0.3014 -0.1930 0.039 Uiso 1 1 calc R
C8 C 0.6569(7) 0.2445(7) -0.1382(3) 0.037(3) Uani 1 1 d .
H8 H 0.7011 0.2108 -0.1399 0.044 Uiso 1 1 calc R
C9 C 0.6048(7) 0.2556(7) -0.1039(3) 0.030(3) Uani 1 1 d .
C10 C 0.6135(7) 0.2106(7) -0.0682(3) 0.034(3) Uani 1 1 d .
C11 C 0.5732(7) 0.2229(7) -0.0331(3) 0.034(3) Uani 1 1 d .
C12 C 0.5789(7) 0.1793(8) 0.0035(4) 0.044(3) Uani 1 1 d .
H12 H 0.6102 0.1339 0.0073 0.053 Uiso 1 1 calc R
C13 C 0.5313(7) 0.2147(7) 0.0318(4) 0.036(3) Uani 1 1 d .
H13 H 0.5240 0.1981 0.0588 0.043 Uiso 1 1 calc R
C14 C 0.4940(7) 0.2812(7) 0.0141(3) 0.028(3) Uani 1 1 d .
C15 C 0.4493(7) 0.3376(6) 0.0342(3) 0.024(3) Uani 1 1 d .
C16 C 0.4160(7) 0.4045(7) 0.0167(3) 0.030(3) Uani 1 1 d .
C17 C 0.3772(7) 0.4684(7) 0.0392(4) 0.038(3) Uani 1 1 d .
H17 H 0.3730 0.4763 0.0695 0.046 Uiso 1 1 calc R
C18 C 0.3472(8) 0.5164(8) 0.0102(4) 0.051(4) Uani 1 1 d .
H18 H 0.3198 0.5648 0.0164 0.061 Uiso 1 1 calc R
C19 C 0.3653(8) 0.4787(7) -0.0331(4) 0.042(3) Uani 1 1 d .
C20 C 0.3344(7) 0.4994(7) -0.0740(4) 0.034(3) Uani 1 1 d .
N21 N 0.4222(5) 0.4179(5) -0.1183(3) 0.028(2) Uani 1 1 d .
H21 H 0.4502 0.3959 -0.0974 0.034 Uiso 1 1 calc R
N22 N 0.5487(6) 0.3099(5) -0.1112(3) 0.027(2) Uani 1 1 d .
N23 N 0.5194(6) 0.2845(6) -0.0258(3) 0.037(2) Uani 1 1 d .
H23 H 0.5043 0.3192 -0.0436 0.044 Uiso 1 1 calc R
N24 N 0.4147(5) 0.4144(5) -0.0265(3) 0.029(2) Uani 1 1 d .
C25 C 0.5244(7) 0.3946(7) -0.2186(3) 0.026(3) Uani 1 1 d .
C26 C 0.4696(7) 0.3614(7) -0.2581(3) 0.032(3) Uani 1 1 d .
H26 H 0.4187 0.3246 -0.2589 0.039 Uiso 1 1 calc R
C27 C 0.4891(8) 0.3821(7) -0.2971(4) 0.039(3) Uani 1 1 d .
H27 H 0.4522 0.3577 -0.3246 0.046 Uiso 1 1 calc R
C28 C 0.5618(7) 0.4379(6) -0.2961(3) 0.029(3) Uani 1 1 d .
C29 C 0.6170(7) 0.4696(7) -0.2571(3) 0.026(3) Uani 1 1 d .
H29 H 0.6670 0.5076 -0.2562 0.031 Uiso 1 1 calc R
C30 C 0.5995(7) 0.4461(7) -0.2190(3) 0.032(3) Uani 1 1 d .
H30 H 0.6399 0.4656 -0.1922 0.038 Uiso 1 1 calc R
C31 C 0.5755(8) 0.4667(8) -0.3378(4) 0.032(3) Uani 1 1 d .
O32 O 0.6275(5) 0.5360(5) -0.3332(2) 0.0271(17) Uani 1 1 d .
O33 O 0.5398(5) 0.4255(5) -0.3748(2) 0.042(2) Uani 1 1 d .
C34 C 0.6711(8) 0.1464(8) -0.0705(3) 0.035(3) Uani 1 1 d .
C35 C 0.7561(8) 0.1667(8) -0.0491(4) 0.039(3) Uani 1 1 d .
H35 H 0.7761 0.2202 -0.0299 0.047 Uiso 1 1 calc R
C36 C 0.8110(7) 0.1086(7) -0.0560(4) 0.035(3) Uani 1 1 d .
H36 H 0.8687 0.1221 -0.0411 0.042 Uiso 1 1 calc R
C37 C 0.7826(8) 0.0293(7) -0.0850(3) 0.034(3) Uani 1 1 d .
C38 C 0.6985(7) 0.0072(8) -0.1041(4) 0.042(3) Uani 1 1 d .
H38 H 0.6783 -0.0478 -0.1217 0.051 Uiso 1 1 calc R
C39 C 0.6413(8) 0.0664(8) -0.0978(4) 0.040(3) Uani 1 1 d .
H39 H 0.5832 0.0520 -0.1119 0.048 Uiso 1 1 calc R
C40 C 0.8487(8) -0.0265(7) -0.0928(4) 0.026(3) Uani 1 1 d .
O41 O 0.8242(5) -0.0947(4) -0.1205(2) 0.0302(18) Uani 1 1 d .
O42 O 0.9229(6) -0.0047(6) -0.0739(3) 0.058(3) Uani 1 1 d .
C43 C 0.4282(7) 0.3256(8) 0.0778(4) 0.035(3) Uani 1 1 d .
C44 C 0.4721(7) 0.3787(7) 0.1160(4) 0.033(3) Uani 1 1 d .
H44 H 0.5170 0.4213 0.1149 0.040 Uiso 1 1 calc R
C45 C 0.4505(8) 0.3698(7) 0.1565(4) 0.038(3) Uani 1 1 d .
H45 H 0.4812 0.4064 0.1829 0.045 Uiso 1 1 calc R
C46 C 0.3851(7) 0.3087(8) 0.1586(4) 0.033(3) Uani 1 1 d .
C47 C 0.3423(8) 0.2526(8) 0.1203(4) 0.044(3) Uani 1 1 d .
H47 H 0.2988 0.2087 0.1216 0.053 Uiso 1 1 calc R
C48 C 0.3642(8) 0.2617(8) 0.0802(4) 0.045(3) Uani 1 1 d .
H48 H 0.3351 0.2237 0.0539 0.055 Uiso 1 1 calc R
C49 C 0.3624(8) 0.3037(7) 0.2024(4) 0.026(3) Uani 1 1 d .
O50 O 0.2969(5) 0.2498(5) 0.2025(2) 0.0349(19) Uani 1 1 d .
O51 O 0.4070(5) 0.3507(5) 0.2358(2) 0.038(2) Uani 1 1 d .
C52 C 0.2732(7) 0.5628(7) -0.0755(4) 0.038(3) Uani 1 1 d .
C53 C 0.2899(9) 0.6364(8) -0.0902(5) 0.062(4) Uani 1 1 d .
H53 H 0.3427 0.6489 -0.0990 0.075 Uiso 1 1 calc R
C54 C 0.2336(9) 0.6928(9) -0.0927(5) 0.072(5) Uani 1 1 d .
H54 H 0.2469 0.7434 -0.1034 0.086 Uiso 1 1 calc R
C55 C 0.1558(8) 0.6757(9) -0.0794(5) 0.056(4) Uani 1 1 d .
C56 C 0.1392(9) 0.6043(8) -0.0612(4) 0.059(4) Uani 1 1 d .
H56 H 0.0889 0.5942 -0.0499 0.070 Uiso 1 1 calc R
C57 C 0.1989(9) 0.5473(9) -0.0599(5) 0.064(4) Uani 1 1 d .
H57 H 0.1880 0.4975 -0.0482 0.077 Uiso 1 1 calc R
C58 C 0.0947(9) 0.7385(10) -0.0821(5) 0.069(5) Uani 1 1 d .
O59 O 0.0963(7) 0.7877(7) -0.1081(4) 0.089(4) Uani 1 1 d .
O60 O 0.0398(6) 0.7411(6) -0.0565(3) 0.079(3) Uani 1 1 d .
C61 C 0.8947(7) -0.3851(7) 0.2106(3) 0.027(3) Uani 1 1 d .
C62 C 0.9234(7) -0.4087(7) 0.1702(3) 0.033(3) Uani 1 1 d .
H62 H 0.9587 -0.4506 0.1640 0.040 Uiso 1 1 calc R
C63 C 0.8913(8) -0.3605(7) 0.1427(4) 0.041(3) Uani 1 1 d .
H63 H 0.9020 -0.3604 0.1138 0.049 Uiso 1 1 calc R
C64 C 0.8388(7) -0.3095(7) 0.1637(3) 0.031(3) Uani 1 1 d .
C65 C 0.7908(7) -0.2539(7) 0.1455(4) 0.038(3) Uani 1 1 d .
C66 C 0.7311(7) -0.2096(7) 0.1626(3) 0.030(3) Uani 1 1 d .
C67 C 0.6838(7) -0.1512(7) 0.1425(4) 0.038(3) Uani 1 1 d .
H67 H 0.6870 -0.1367 0.1146 0.046 Uiso 1 1 calc R
C68 C 0.6341(8) -0.1206(7) 0.1701(3) 0.038(3) Uani 1 1 d .
H68 H 0.5929 -0.0843 0.1644 0.046 Uiso 1 1 calc R
C69 C 0.6553(7) -0.1531(6) 0.2096(3) 0.026(3) Uani 1 1 d .
C70 C 0.6268(7) -0.1275(7) 0.2493(4) 0.030(3) Uani 1 1 d .
C71 C 0.6526(7) -0.1548(7) 0.2898(3) 0.028(3) Uani 1 1 d .
C72 C 0.6209(7) -0.1363(7) 0.3298(4) 0.039(3) Uani 1 1 d .
H72 H 0.5830 -0.0968 0.3353 0.047 Uiso 1 1 calc R
C73 C 0.6527(7) -0.1829(7) 0.3581(3) 0.031(3) Uani 1 1 d .
H73 H 0.6403 -0.1839 0.3866 0.037 Uiso 1 1 calc R
C74 C 0.7093(7) -0.2314(7) 0.3374(3) 0.027(3) Uani 1 1 d .
C75 C 0.7550(7) -0.2907(7) 0.3555(3) 0.030(3) Uani 1 1 d .
C76 C 0.8097(7) -0.3385(7) 0.3353(3) 0.033(3) Uani 1 1 d .
C77 C 0.8600(7) -0.3933(7) 0.3570(3) 0.034(3) Uani 1 1 d .
H77 H 0.8597 -0.4042 0.3859 0.040 Uiso 1 1 calc R
C78 C 0.9074(8) -0.4263(8) 0.3287(4) 0.047(4) Uani 1 1 d .
H78 H 0.9482 -0.4632 0.3339 0.056 Uiso 1 1 calc R
C79 C 0.8838(6) -0.3942(7) 0.2890(3) 0.028(3) Uani 1 1 d .
C80 C 0.9159(7) -0.4169(7) 0.2503(4) 0.032(3) Uani 1 1 d .
N81 N 0.8407(6) -0.3273(6) 0.2052(3) 0.036(2) Uani 1 1 d .
H81 H 0.8122 -0.3054 0.2247 0.044 Uiso 1 1 calc R
N82 N 0.7135(5) -0.2094(5) 0.2043(3) 0.030(2) Uani 1 1 d .
N83 N 0.7075(5) -0.2144(5) 0.2958(3) 0.031(2) Uani 1 1 d .
H83 H 0.7359 -0.2370 0.2763 0.037 Uiso 1 1 calc R
N84 N 0.8260(5) -0.3393(6) 0.2941(3) 0.030(2) Uani 1 1 d .
C85 C 0.8139(8) -0.2351(8) 0.1021(4) 0.036(3) Uani 1 1 d .
C86 C 0.8848(9) -0.1749(8) 0.1039(4) 0.051(4) Uani 1 1 d .
H86 H 0.9166 -0.1444 0.1316 0.061 Uiso 1 1 calc R
C87 C 0.9080(9) -0.1604(8) 0.0656(5) 0.052(4) Uani 1 1 d .
H87 H 0.9569 -0.1204 0.0671 0.062 Uiso 1 1 calc R
C88 C 0.8628(10) -0.2018(9) 0.0255(5) 0.055(4) Uani 1 1 d .
C89 C 0.7902(9) -0.2628(9) 0.0226(4) 0.059(4) Uani 1 1 d .
H89 H 0.7585 -0.2925 -0.0054 0.071 Uiso 1 1 calc R
C90 C 0.7664(9) -0.2781(9) 0.0621(4) 0.052(4) Uani 1 1 d .
H90 H 0.7177 -0.3181 0.0611 0.062 Uiso 1 1 calc R
C91 C 0.8878(12) -0.1893(12) -0.0161(6) 0.070(5) Uani 1 1 d .
O92 O 0.8580(8) -0.2227(10) -0.0505(4) 0.118(6) Uani 1 1 d .
O93 O 0.9485(12) -0.1283(10) -0.0120(5) 0.158(7) Uani 1 1 d .
C94 C 0.5673(7) -0.0666(8) 0.2502(4) 0.035(3) Uani 1 1 d .
C95 C 0.5838(8) 0.0130(7) 0.2785(4) 0.041(3) Uani 1 1 d .
H95 H 0.6364 0.0273 0.2990 0.049 Uiso 1 1 calc R
C96 C 0.5282(7) 0.0718(7) 0.2785(4) 0.036(3) Uani 1 1 d .
H96 H 0.5437 0.1261 0.2974 0.043 Uiso 1 1 calc R
C97 C 0.4487(8) 0.0502(7) 0.2502(3) 0.032(3) Uani 1 1 d .
C98 C 0.4299(7) -0.0276(7) 0.2215(4) 0.035(3) Uani 1 1 d .
H98 H 0.3764 -0.0433 0.2019 0.042 Uiso 1 1 calc R
C99 C 0.4898(8) -0.0824(7) 0.2216(4) 0.037(3) Uani 1 1 d .
H99 H 0.4766 -0.1343 0.2005 0.044 Uiso 1 1 calc R
C100 C 0.3899(8) 0.1134(8) 0.2506(4) 0.030(3) Uani 1 1 d .
O101 O 0.3154(5) 0.0892(5) 0.2253(2) 0.037(2) Uani 1 1 d .
O102 O 0.4106(5) 0.1843(5) 0.2743(2) 0.040(2) Uani 1 1 d .
C103 C 0.7352(7) -0.3122(7) 0.3980(4) 0.034(3) Uani 1 1 d .
C104 C 0.6769(9) -0.3849(9) 0.3964(4) 0.057(4) Uani 1 1 d .
H104 H 0.6489 -0.4180 0.3685 0.068 Uiso 1 1 calc R
C105 C 0.6595(8) -0.4091(9) 0.4342(4) 0.047(3) Uani 1 1 d .
H105 H 0.6173 -0.4564 0.4326 0.056 Uiso 1 1 calc R
C106 C 0.7043(10) -0.3639(10) 0.4750(5) 0.059(4) Uani 1 1 d .
C107 C 0.7604(9) -0.2919(9) 0.4766(4) 0.059(4) Uani 1 1 d .
H107 H 0.7867 -0.2587 0.5048 0.070 Uiso 1 1 calc R
C108 C 0.7811(9) -0.2645(8) 0.4385(4) 0.052(4) Uani 1 1 d .
H108 H 0.8232 -0.2171 0.4403 0.062 Uiso 1 1 calc R
C109 C 0.6888(12) -0.3852(12) 0.5186(7) 0.080(6) Uani 1 1 d .
O110 O 0.6305(12) -0.4477(12) 0.5134(5) 0.166(7) Uani 1 1 d .
O111 O 0.7288(12) -0.3558(9) 0.5525(4) 0.128(7) Uani 1 1 d .
C112 C 0.9764(8) -0.4795(7) 0.2494(4) 0.032(3) Uani 1 1 d .
C113 C 1.1212(8) -0.5096(8) 0.2724(4) 0.043(3) Uani 1 1 d .
H113 H 1.1780 -0.4917 0.2881 0.051 Uiso 1 1 calc R
C114 C 1.0619(8) -0.4527(7) 0.2714(4) 0.040(3) Uani 1 1 d .
H114 H 1.0795 -0.3950 0.2858 0.049 Uiso 1 1 calc R
C115 C 1.0941(7) -0.5945(7) 0.2495(3) 0.029(3) Uani 1 1 d .
C116 C 1.0089(7) -0.6207(7) 0.2282(4) 0.035(3) Uani 1 1 d .
H116 H 0.9896 -0.6783 0.2141 0.042 Uiso 1 1 calc R
C117 C 0.9527(8) -0.5613(7) 0.2279(4) 0.044(3) Uani 1 1 d .
H117 H 0.8960 -0.5788 0.2120 0.053 Uiso 1 1 calc R
C118 C 1.1569(8) -0.6568(8) 0.2496(4) 0.028(3) Uani 1 1 d .
O119 O 1.2313(5) -0.6307(5) 0.2701(2) 0.038(2) Uani 1 1 d .
O120 O 1.1290(5) -0.7317(5) 0.2291(2) 0.0323(19) Uani 1 1 d .
C121 C 0.0333(7) 0.1409(7) 0.6136(4) 0.029(3) Uani 1 1 d .
C122 C 0.0159(8) 0.1748(8) 0.6572(4) 0.042(3) Uani 1 1 d .
H122 H -0.0136 0.2212 0.6646 0.051 Uiso 1 1 calc R
C123 C 0.0504(7) 0.1265(7) 0.6847(4) 0.037(3) Uani 1 1 d .
H123 H 0.0493 0.1332 0.7153 0.044 Uiso 1 1 calc R
C124 C 0.0889(7) 0.0635(7) 0.6602(4) 0.034(3) Uani 1 1 d .
C125 C 0.1222(7) -0.0047(7) 0.6754(3) 0.029(3) Uani 1 1 d .
C126 C 0.1664(7) -0.0583(7) 0.6509(4) 0.031(3) Uani 1 1 d .
C127 C 0.2076(7) -0.1269(7) 0.6678(4) 0.035(3) Uani 1 1 d .
H127 H 0.2012 -0.1467 0.6942 0.041 Uiso 1 1 calc R
C128 C 0.2567(7) -0.1566(7) 0.6385(3) 0.032(3) Uani 1 1 d .
H128 H 0.2907 -0.2006 0.6402 0.038 Uiso 1 1 calc R
C129 C 0.2449(7) -0.1050(6) 0.6036(3) 0.026(3) Uani 1 1 d .
C130 C 0.2870(7) -0.1144(7) 0.5685(3) 0.033(3) Uani 1 1 d .
C131 C 0.2745(8) -0.0728(7) 0.5322(4) 0.038(3) Uani 1 1 d .
C132 C 0.3195(7) -0.0780(8) 0.4966(4) 0.043(3) Uani 1 1 d .
H132 H 0.3651 -0.1093 0.4932 0.051 Uiso 1 1 calc R
C133 C 0.2856(8) -0.0305(8) 0.4686(4) 0.046(3) Uani 1 1 d .
H133 H 0.3031 -0.0231 0.4419 0.055 Uiso 1 1 calc R
C134 C 0.2191(7) 0.0068(7) 0.4857(3) 0.032(3) Uani 1 1 d .
C135 C 0.1612(7) 0.0499(7) 0.4652(4) 0.036(3) Uani 1 1 d .
C136 C 0.0937(7) 0.0840(7) 0.4840(4) 0.036(3) Uani 1 1 d .
C137 C 0.0301(7) 0.1244(7) 0.4613(4) 0.037(3) Uani 1 1 d .
H137 H 0.0225 0.1299 0.4312 0.044 Uiso 1 1 calc R
C138 C -0.0164(7) 0.1528(8) 0.4905(4) 0.042(3) Uani 1 1 d .
H138 H -0.0649 0.1804 0.4849 0.051 Uiso 1 1 calc R
C139 C 0.0213(8) 0.1337(8) 0.5321(4) 0.041(3) Uani 1 1 d .
C140 C 0.0000(7) 0.1638(7) 0.5731(4) 0.036(3) Uani 1 1 d .
N141 N 0.0821(5) 0.0778(5) 0.6178(3) 0.029(2) Uani 1 1 d .
H141 H 0.1050 0.0510 0.5970 0.035 Uiso 1 1 calc R
N142 N 0.1915(5) -0.0483(5) 0.6114(3) 0.028(2) Uani 1 1 d .
N143 N 0.2173(6) -0.0192(5) 0.5255(3) 0.036(2) Uani 1 1 d .
H143 H 0.1839 -0.0031 0.5438 0.043 Uiso 1 1 calc R
N144 N 0.0852(6) 0.0855(6) 0.5271(3) 0.032(2) Uani 1 1 d .
C145 C 0.1061(7) -0.0246(7) 0.7188(3) 0.029(3) Uani 1 1 d .
C146 C 0.0530(7) -0.0999(7) 0.7181(3) 0.034(3) Uani 1 1 d .
H146 H 0.0324 -0.1398 0.6912 0.041 Uiso 1 1 calc R
C147 C 0.0306(6) -0.1157(7) 0.7576(3) 0.026(3) Uani 1 1 d .
H147 H -0.0073 -0.1655 0.7572 0.031 Uiso 1 1 calc R
C148 C 0.0630(7) -0.0597(7) 0.7971(4) 0.029(3) Uani 1 1 d .
C149 C 0.1184(8) 0.0125(8) 0.7974(4) 0.041(3) Uani 1 1 d .
H149 H 0.1415 0.0506 0.8246 0.049 Uiso 1 1 calc R
C150 C 0.1407(7) 0.0304(7) 0.7586(4) 0.037(3) Uani 1 1 d .
H150 H 0.1795 0.0798 0.7594 0.045 Uiso 1 1 calc R
C151 C 0.0340(8) -0.0766(8) 0.8377(4) 0.037(3) Uani 1 1 d .
O152 O -0.0352(5) -0.1265(5) 0.8336(2) 0.0330(19) Uani 1 1 d .
O153 O 0.0754(5) -0.0388(5) 0.8754(3) 0.043(2) Uani 1 1 d .
C154 C 0.3540(7) -0.1702(7) 0.5709(3) 0.029(3) Uani 1 1 d .
C155 C 0.3321(9) -0.2562(7) 0.5492(4) 0.045(3) Uani 1 1 d .
H155 H 0.2784 -0.2753 0.5302 0.054 Uiso 1 1 calc R
C156 C 0.3900(7) -0.3135(7) 0.5559(3) 0.036(3) Uani 1 1 d .
H156 H 0.3756 -0.3713 0.5413 0.043 Uiso 1 1 calc R
C157 C 0.4684(7) -0.2852(7) 0.5839(3) 0.025(3) Uani 1 1 d .
C158 C 0.4928(8) -0.2001(8) 0.6038(4) 0.040(3) Uani 1 1 d .
H158 H 0.5480 -0.1808 0.6213 0.047 Uiso 1 1 calc R
C159 C 0.4338(7) -0.1423(7) 0.5975(4) 0.036(3) Uani 1 1 d .
H159 H 0.4491 -0.0842 0.6115 0.043 Uiso 1 1 calc R
C160 C 0.4716(8) 0.3494(8) 0.4069(4) 0.032(3) Uani 1 1 d .
O161 O 0.4033(5) 0.3230(5) 0.3786(2) 0.038(2) Uani 1 1 d .
O162 O 0.4961(6) 0.4227(6) 0.4268(3) 0.060(3) Uani 1 1 d .
C163 C 0.1736(7) 0.0694(7) 0.4219(3) 0.030(3) Uani 1 1 d .
C164 C 0.1206(8) 0.0287(8) 0.3844(4) 0.040(3) Uani 1 1 d .
H164 H 0.0767 -0.0147 0.3858 0.048 Uiso 1 1 calc R
C165 C 0.1282(7) 0.0485(8) 0.3428(4) 0.039(3) Uani 1 1 d .
H165 H 0.0912 0.0179 0.3165 0.047 Uiso 1 1 calc R
C166 C 0.1915(7) 0.1143(7) 0.3412(3) 0.030(3) Uani 1 1 d .
C167 C 0.2461(7) 0.1565(7) 0.3808(4) 0.036(3) Uani 1 1 d .
H167 H 0.2898 0.2007 0.3801 0.043 Uiso 1 1 calc R
C168 C 0.2372(7) 0.1349(8) 0.4201(4) 0.038(3) Uani 1 1 d .
H168 H 0.2745 0.1644 0.4465 0.045 Uiso 1 1 calc R
C169 C 0.1991(7) 0.1387(8) 0.2991(4) 0.031(3) Uani 1 1 d .
O170 O 0.2502(5) 0.2025(5) 0.2971(2) 0.0348(19) Uani 1 1 d .
O171 O 0.1498(5) 0.0938(5) 0.2642(3) 0.039(2) Uani 1 1 d .
C172 C -0.0623(8) 0.2270(7) 0.5745(4) 0.039(3) Uani 1 1 d .
C173 C -0.1341(9) 0.2096(9) 0.5904(5) 0.062(4) Uani 1 1 d .
H173 H -0.1457 0.1571 0.5996 0.074 Uiso 1 1 calc R
C174 C -0.1897(10) 0.2664(8) 0.5933(5) 0.066(4) Uani 1 1 d .
H174 H -0.2387 0.2532 0.6053 0.079 Uiso 1 1 calc R
C175 C -0.1774(8) 0.3419(8) 0.5795(4) 0.050(4) Uani 1 1 d .
C176 C -0.1046(10) 0.3615(10) 0.5613(5) 0.072(4) Uani 1 1 d .
H176 H -0.0953 0.4127 0.5506 0.086 Uiso 1 1 calc R
C177 C -0.0455(9) 0.3019(8) 0.5596(4) 0.054(4) Uani 1 1 d .
H177 H 0.0047 0.3137 0.5484 0.064 Uiso 1 1 calc R
C178 C -0.2397(10) 0.4056(9) 0.5823(5) 0.066(4) Uani 1 1 d .
O179 O -0.2409(7) 0.4593(7) 0.5555(4) 0.084(3) Uani 1 1 d .
O180 O -0.2872(7) 0.4043(7) 0.6089(3) 0.084(4) Uani 1 1 d .
O181 O 0.5138(5) 0.3607(5) 0.3203(2) 0.040(2) Uani 1 1 d .
C182 C 0.5660(9) 0.3868(8) 0.2993(4) 0.051(4) Uani 1 1 d .
H182 H 0.5439 0.3940 0.2702 0.061 Uiso 1 1 calc R
N183 N 0.6469(7) 0.4053(7) 0.3125(3) 0.054(3) Uani 1 1 d .
C184 C 0.6890(9) 0.3945(11) 0.3551(5) 0.081(5) Uani 1 1 d .
H18A H 0.7378 0.4395 0.3666 0.121 Uiso 1 1 calc R
H18B H 0.7085 0.3390 0.3523 0.121 Uiso 1 1 calc R
H18C H 0.6492 0.3977 0.3755 0.121 Uiso 1 1 calc R
C185 C 0.7041(9) 0.4403(9) 0.2834(4) 0.072(5) Uani 1 1 d .
H18D H 0.7510 0.4071 0.2818 0.109 Uiso 1 1 calc R
H18E H 0.7271 0.4999 0.2962 0.109 Uiso 1 1 calc R
H18F H 0.6709 0.4362 0.2536 0.109 Uiso 1 1 calc R
O186 O 0.8604(5) 0.0135(5) 0.8206(2) 0.036(2) Uani 1 1 d .
C187 C 0.8870(8) 0.0641(10) 0.7995(4) 0.057(4) Uani 1 1 d .
H187 H 0.8951 0.0412 0.7707 0.068 Uiso 1 1 calc R
N188 N 0.9054(7) 0.1464(6) 0.8125(3) 0.049(3) Uani 1 1 d .
C189 C 0.9401(11) 0.2045(10) 0.7836(5) 0.083(5) Uani 1 1 d .
H18G H 0.9982 0.2312 0.7977 0.125 Uiso 1 1 calc R
H18H H 0.9040 0.2486 0.7802 0.125 Uiso 1 1 calc R
H18I H 0.9403 0.1708 0.7545 0.125 Uiso 1 1 calc R
C190 C 0.8960(10) 0.1884(9) 0.8548(5) 0.075(5) Uani 1 1 d .
H19A H 0.9003 0.1490 0.8753 0.112 Uiso 1 1 calc R
H19B H 0.8404 0.2077 0.8523 0.112 Uiso 1 1 calc R
H19C H 0.9409 0.2375 0.8657 0.112 Uiso 1 1 calc R
O191 O 1.1166(7) 0.2596(6) 0.1391(3) 0.085(3) Uiso 1 1 d .
H19D H 1.1277 0.3067 0.1249 0.128 Uiso 1 1 d R
H19E H 1.1688 0.2393 0.1486 0.128 Uiso 1 1 d R
O192 O 0.2411(6) 0.3827(6) 0.3606(3) 0.075(3) Uiso 1 1 d .
H19G H 0.1916 0.3768 0.3736 0.112 Uiso 1 1 d R
H19H H 0.2589 0.3282 0.3536 0.112 Uiso 1 1 d R
O193 O 0.9044(7) 0.0409(7) 0.0316(4) 0.102(4) Uiso 1 1 d .
H19J H 0.8870 -0.0063 0.0445 0.153 Uiso 1 1 d R
H19K H 0.9250 0.0209 0.0054 0.153 Uiso 1 1 d R
O194 O 0.5407(7) -0.5942(7) 0.5321(3) 0.095(4) Uiso 1 1 d .
H19M H 0.5719 -0.6373 0.5208 0.143 Uiso 1 1 d R
H19N H 0.5130 -0.5712 0.5081 0.143 Uiso 1 1 d 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'
O O 0.0106 0.0060 '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'
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
O50 Nd1 O120 78.45(18) . 1_465
O50 Nd1 O101 73.52(19) . .
O120 Nd1 O101 131.2(3) 1_465 .
O50 Nd1 O171 124.0(2) . .
O120 Nd1 O171 83.49(17) 1_465 .
O101 Nd1 O171 80.33(17) . .
O50 Nd1 O41 91.4(2) . 2_655
O120 Nd1 O41 122.06(17) 1_465 2_655
O101 Nd1 O41 97.98(17) . 2_655
O171 Nd1 O41 141.37(19) . 2_655
O50 Nd1 O152 130.78(17) . 2_556
O120 Nd1 O152 71.27(18) 1_465 2_556
O101 Nd1 O152 153.53(19) . 2_556
O171 Nd1 O152 90.4(2) . 2_556
O41 Nd1 O152 74.00(17) 2_655 2_556
O50 Nd1 O186 143.53(17) . 2_656
O120 Nd1 O186 138.02(18) 1_465 2_656
O101 Nd1 O186 78.10(19) . 2_656
O171 Nd1 O186 71.8(2) . 2_656
O41 Nd1 O186 70.16(16) 2_655 2_656
O152 Nd1 O186 75.4(2) 2_556 2_656
O50 Nd1 Nd4 104.99(17) . 1_455
O120 Nd1 Nd4 85.03(17) 1_465 1_455
O101 Nd1 Nd4 140.35(17) . 1_455
O171 Nd1 Nd4 125.74(19) . 1_455
O41 Nd1 Nd4 42.54(16) 2_655 1_455
O152 Nd1 Nd4 36.10(15) 2_556 1_455
O186 Nd1 Nd4 82.87(17) 2_656 1_455
O170 Nd2 O161 91.1(3) . .
O170 Nd2 O119 78.26(19) . 1_465
O161 Nd2 O119 122.49(17) . 1_465
O170 Nd2 O32 131.04(16) . 2_665
O161 Nd2 O32 74.51(18) . 2_665
O119 Nd2 O32 71.70(19) 1_465 2_665
O170 Nd2 O102 73.3(2) . .
O161 Nd2 O102 98.14(18) . .
O119 Nd2 O102 130.3(3) 1_465 .
O32 Nd2 O102 153.7(2) 2_665 .
O170 Nd2 O51 124.0(2) . .
O161 Nd2 O51 141.5(2) . .
O119 Nd2 O51 83.41(18) 1_465 .
O32 Nd2 O51 90.2(2) 2_665 .
O102 Nd2 O51 80.12(17) . .
O170 Nd2 O181 143.6(2) . .
O161 Nd2 O181 71.0(3) . .
O119 Nd2 O181 138.13(19) 1_465 .
O32 Nd2 O181 75.67(17) 2_665 .
O102 Nd2 O181 78.1(2) . .
O51 Nd2 O181 71.1(2) . .
O170 Nd2 C49 101.4(3) . .
O161 Nd2 C49 160.5(2) . .
O119 Nd2 C49 75.09(19) 1_465 .
O32 Nd2 C49 106.8(3) 2_665 .
O102 Nd2 C49 71.89(19) . .
O51 Nd2 C49 22.6(3) . .
O181 Nd2 C49 90.3(2) . .
O170 Nd2 Nd3 105.42(16) . 2_656
O161 Nd2 Nd3 42.66(17) . 2_656
O119 Nd2 Nd3 85.80(18) 1_465 2_656
O32 Nd2 Nd3 36.20(15) 2_665 2_656
O102 Nd2 Nd3 140.57(18) . 2_656
O51 Nd2 Nd3 125.49(19) . 2_656
O181 Nd2 Nd3 83.03(16) . 2_656
C49 Nd2 Nd3 142.9(2) . 2_656
O170 Nd2 H19H 60.5 . .
O161 Nd2 H19H 57.2 . .
O119 Nd2 H19H 69.0 1_465 .
O32 Nd2 H19H 72.9 2_665 .
O102 Nd2 H19H 124.8 . .
O51 Nd2 H19H 150.9 . .
O181 Nd2 H19H 124.5 . .
C49 Nd2 H19H 142.2 . .
Nd3 Nd2 H19H 45.9 2_656 .
O110 Nd3 O180 122.8(4) . 1_645
O110 Nd3 O192 110.9(5) . 2_656
O180 Nd3 O192 86.0(4) 1_645 2_656
O110 Nd3 O194 70.5(5) . .
O180 Nd3 O194 85.3(4) 1_645 .
O192 Nd3 O194 170.3(3) 2_656 .
O110 Nd3 O162 75.9(4) . 2_656
O180 Nd3 O162 146.1(3) 1_645 2_656
O192 Nd3 O162 115.3(3) 2_656 2_656
O194 Nd3 O162 74.4(3) . 2_656
O110 Nd3 O179 74.1(4) . 1_645
O180 Nd3 O179 53.1(3) 1_645 1_645
O192 Nd3 O179 84.0(4) 2_656 1_645
O194 Nd3 O179 87.3(4) . 1_645
O162 Nd3 O179 148.7(3) 2_656 1_645
O110 Nd3 O32 158.8(4) . 1_546
O180 Nd3 O32 78.3(2) 1_645 1_546
O192 Nd3 O32 65.3(2) 2_656 1_546
O194 Nd3 O32 117.1(2) . 1_546
O162 Nd3 O32 86.9(2) 2_656 1_546
O179 Nd3 O32 124.3(2) 1_645 1_546
O110 Nd3 O33 134.3(5) . 1_546
O180 Nd3 O33 70.5(2) 1_645 1_546
O192 Nd3 O33 113.7(2) 2_656 1_546
O194 Nd3 O33 67.4(2) . 1_546
O162 Nd3 O33 76.7(2) 2_656 1_546
O179 Nd3 O33 119.8(2) 1_645 1_546
O32 Nd3 O33 49.8(2) 1_546 1_546
O110 Nd3 O111 47.0(5) . .
O180 Nd3 O111 119.6(3) 1_645 .
O192 Nd3 O111 64.0(3) 2_656 .
O194 Nd3 O111 117.0(3) . .
O162 Nd3 O111 94.0(3) 2_656 .
O179 Nd3 O111 71.6(3) 1_645 .
O32 Nd3 O111 124.0(3) 1_546 .
O33 Nd3 O111 168.5(3) 1_546 .
O110 Nd3 O161 92.9(4) . 2_656
O180 Nd3 O161 141.5(3) 1_645 2_656
O192 Nd3 O161 66.1(3) 2_656 2_656
O194 Nd3 O161 123.6(3) . 2_656
O162 Nd3 O161 49.2(3) 2_656 2_656
O179 Nd3 O161 140.8(3) 1_645 2_656
O32 Nd3 O161 66.30(15) 1_546 2_656
O33 Nd3 O161 96.03(16) 1_546 2_656
O111 Nd3 O161 72.7(3) . 2_656
O110 Nd3 C178 99.4(4) . 1_645
O180 Nd3 C178 25.6(3) 1_645 1_645
O192 Nd3 C178 84.6(4) 2_656 1_645
O194 Nd3 C178 85.7(4) . 1_645
O162 Nd3 C178 160.0(4) 2_656 1_645
O179 Nd3 C178 27.5(3) 1_645 1_645
O32 Nd3 C178 100.9(3) 1_546 1_645
O33 Nd3 C178 94.2(3) 1_546 1_645
O111 Nd3 C178 96.6(3) . 1_645
O161 Nd3 C178 150.7(4) 2_656 1_645
O110 Nd3 C160 80.5(4) . 2_656
O180 Nd3 C160 155.8(3) 1_645 2_656
O192 Nd3 C160 91.2(4) 2_656 2_656
O194 Nd3 C160 98.5(4) . 2_656
O162 Nd3 C160 24.3(3) 2_656 2_656
O179 Nd3 C160 150.4(3) 1_645 2_656
O32 Nd3 C160 78.8(2) 1_546 2_656
O33 Nd3 C160 88.9(2) 1_546 2_656
O111 Nd3 C160 80.1(3) . 2_656
O161 Nd3 C160 25.3(3) 2_656 2_656
C178 Nd3 C160 175.6(4) 1_645 2_656
O93 Nd4 O59 122.4(4) 2_755 2_665
O93 Nd4 O191 111.6(4) 2_755 .
O59 Nd4 O191 86.1(3) 2_665 .
O93 Nd4 O42 75.8(4) 2_755 2_755
O59 Nd4 O42 145.8(3) 2_665 2_755
O191 Nd4 O42 115.5(2) . 2_755
O93 Nd4 O60 74.9(4) 2_755 2_665
O59 Nd4 O60 52.6(3) 2_665 2_665
O191 Nd4 O60 83.0(3) . 2_665
O42 Nd4 O60 149.6(3) 2_755 2_665
O93 Nd4 O193 69.7(5) 2_755 .
O59 Nd4 O193 84.5(3) 2_665 .
O191 Nd4 O193 169.4(4) . .
O42 Nd4 O193 75.1(3) 2_755 .
O60 Nd4 O193 87.3(3) 2_665 .
O93 Nd4 O152 158.9(4) 2_755 2_656
O59 Nd4 O152 78.7(3) 2_665 2_656
O191 Nd4 O152 65.9(3) . 2_656
O42 Nd4 O152 86.4(2) 2_755 2_656
O60 Nd4 O152 123.9(2) 2_665 2_656
O193 Nd4 O152 116.8(3) . 2_656
O93 Nd4 O153 133.0(4) 2_755 2_656
O59 Nd4 O153 70.6(2) 2_665 2_656
O191 Nd4 O153 114.3(3) . 2_656
O42 Nd4 O153 76.3(2) 2_755 2_656
O60 Nd4 O153 119.6(2) 2_665 2_656
O193 Nd4 O153 67.0(3) . 2_656
O152 Nd4 O153 49.9(2) 2_656 2_656
O93 Nd4 O92 45.9(5) 2_755 2_755
O59 Nd4 O92 120.9(3) 2_665 2_755
O191 Nd4 O92 65.8(3) . 2_755
O42 Nd4 O92 92.8(3) 2_755 2_755
O60 Nd4 O92 72.3(2) 2_665 2_755
O193 Nd4 O92 115.3(3) . 2_755
O152 Nd4 O92 125.7(3) 2_656 2_755
O153 Nd4 O92 168.0(3) 2_656 2_755
O93 Nd4 O41 92.7(4) 2_755 2_755
O59 Nd4 O41 142.5(3) 2_665 2_755
O191 Nd4 O41 67.3(2) . 2_755
O42 Nd4 O41 48.2(3) 2_755 2_755
O60 Nd4 O41 141.1(3) 2_665 2_755
O193 Nd4 O41 123.3(3) . 2_755
O152 Nd4 O41 66.77(16) 2_656 2_755
O153 Nd4 O41 96.03(17) 2_656 2_755
O92 Nd4 O41 72.7(2) 2_755 2_755
O93 Nd4 C58 99.5(4) 2_755 2_665
O59 Nd4 C58 25.6(3) 2_665 2_665
O191 Nd4 C58 84.1(3) . 2_665
O42 Nd4 C58 160.3(4) 2_755 2_665
O60 Nd4 C58 27.0(3) 2_665 2_665
O193 Nd4 C58 85.3(3) . 2_665
O152 Nd4 C58 101.0(3) 2_656 2_665
O153 Nd4 C58 94.5(3) 2_656 2_665
O92 Nd4 C58 97.4(3) 2_755 2_665
O41 Nd4 C58 151.3(4) 2_755 2_665
O93 Nd4 C40 80.3(4) 2_755 2_755
O59 Nd4 C40 156.2(3) 2_665 2_755
O191 Nd4 C40 92.0(2) . 2_755
O42 Nd4 C40 23.8(3) 2_755 2_755
O60 Nd4 C40 150.7(3) 2_665 2_755
O193 Nd4 C40 98.6(3) . 2_755
O152 Nd4 C40 78.9(2) 2_656 2_755
O153 Nd4 C40 88.8(2) 2_656 2_755
O92 Nd4 C40 79.2(3) 2_755 2_755
O41 Nd4 C40 24.9(3) 2_755 2_755
C58 Nd4 C40 175.6(4) 2_665 2_755
C20 C1 N21 125.2(10) . .
C20 C1 C2 127.1(11) . .
N21 C1 C2 107.1(9) . .
C3 C2 C1 109.1(11) . .
C3 C2 H2 125.5 . .
C1 C2 H2 125.5 . .
C2 C3 C4 106.4(10) . .
C2 C3 H3 126.8 . .
C4 C3 H3 126.8 . .
N21 C4 C5 123.8(10) . .
N21 C4 C3 109.0(9) . .
C5 C4 C3 126.8(10) . .
C6 C5 C4 124.4(10) . .
C6 C5 C25 117.7(9) . .
C4 C5 C25 117.9(10) . .
C5 C6 N22 125.4(9) . .
C5 C6 C7 125.4(10) . .
N22 C6 C7 109.0(9) . .
C8 C7 C6 108.9(9) . .
C8 C7 H7 125.6 . .
C6 C7 H7 125.6 . .
C7 C8 C9 104.0(10) . .
C7 C8 H8 128.0 . .
C9 C8 H8 128.0 . .
N22 C9 C10 125.8(9) . .
N22 C9 C8 112.4(9) . .
C10 C9 C8 121.8(10) . .
C11 C10 C9 125.3(10) . .
C11 C10 C34 118.9(9) . .
C9 C10 C34 115.8(8) . .
C10 C11 N23 124.9(10) . .
C10 C11 C12 127.9(10) . .
N23 C11 C12 107.2(8) . .
C13 C12 C11 107.9(9) . .
C13 C12 H12 126.0 . .
C11 C12 H12 126.0 . .
C12 C13 C14 108.8(9) . .
C12 C13 H13 125.6 . .
C14 C13 H13 125.6 . .
C15 C14 N23 124.9(9) . .
C15 C14 C13 127.3(9) . .
N23 C14 C13 107.5(8) . .
C14 C15 C16 126.1(9) . .
C14 C15 C43 118.0(9) . .
C16 C15 C43 115.8(8) . .
N24 C16 C15 123.5(9) . .
N24 C16 C17 110.4(10) . .
C15 C16 C17 126.1(10) . .
C18 C17 C16 108.3(10) . .
C18 C17 H17 125.8 . .
C16 C17 H17 125.8 . .
C17 C18 C19 106.7(10) . .
C17 C18 H18 126.7 . .
C19 C18 H18 126.7 . .
C20 C19 N24 125.6(10) . .
C20 C19 C18 126.4(11) . .
N24 C19 C18 107.8(10) . .
C1 C20 C19 125.2(10) . .
C1 C20 C52 116.5(9) . .
C19 C20 C52 118.3(9) . .
C4 N21 C1 108.2(8) . .
C4 N21 H21 125.9 . .
C1 N21 H21 125.9 . .
C9 N22 C6 105.6(8) . .
C14 N23 C11 108.6(8) . .
C14 N23 H23 125.7 . .
C11 N23 H23 125.7 . .
C16 N24 C19 106.1(8) . .
C26 C25 C30 118.6(9) . .
C26 C25 C5 122.1(10) . .
C30 C25 C5 119.3(10) . .
C25 C26 C27 119.5(11) . .
C25 C26 H26 120.3 . .
C27 C26 H26 120.3 . .
C28 C27 C26 120.6(11) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C29 C28 C27 119.9(10) . .
C29 C28 C31 120.9(10) . .
C27 C28 C31 119.1(10) . .
C28 C29 C30 119.3(11) . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
C29 C30 C25 121.9(10) . .
C29 C30 H30 119.0 . .
C25 C30 H30 119.0 . .
O33 C31 O32 121.7(10) . .
O33 C31 C28 121.9(11) . .
O32 C31 C28 116.4(10) . .
O33 C31 Nd3 64.7(6) . 1_564
O32 C31 Nd3 57.9(5) . 1_564
C28 C31 Nd3 167.8(8) . 1_564
C31 O32 Nd2 139.8(6) . 2_665
C31 O32 Nd3 96.6(6) . 1_564
Nd2 O32 Nd3 109.4(3) 2_665 1_564
C31 O33 Nd3 90.7(7) . 1_564
C35 C34 C39 120.1(10) . .
C35 C34 C10 120.8(11) . .
C39 C34 C10 118.8(11) . .
C36 C35 C34 119.5(11) . .
C36 C35 H35 120.2 . .
C34 C35 H35 120.2 . .
C35 C36 C37 120.9(11) . .
C35 C36 H36 119.5 . .
C37 C36 H36 119.5 . .
C38 C37 C36 119.7(10) . .
C38 C37 C40 123.6(11) . .
C36 C37 C40 116.6(11) . .
C37 C38 C39 120.0(12) . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C34 C39 C38 119.5(11) . .
C34 C39 H39 120.2 . .
C38 C39 H39 120.2 . .
O42 C40 O41 122.5(10) . .
O42 C40 C37 121.0(10) . .
O41 C40 C37 116.5(11) . .
O42 C40 Nd4 54.9(6) . 2_755
O41 C40 Nd4 69.5(5) . 2_755
C37 C40 Nd4 166.4(7) . 2_755
C40 O41 Nd1 136.9(6) . 2_655
C40 O41 Nd4 85.6(6) . 2_755
Nd1 O41 Nd4 101.3(2) 2_655 2_755
C40 O42 Nd4 101.3(7) . 2_755
C44 C43 C48 119.3(10) . .
C44 C43 C15 119.6(11) . .
C48 C43 C15 121.1(11) . .
C43 C44 C45 119.8(11) . .
C43 C44 H44 120.1 . .
C45 C44 H44 120.1 . .
C46 C45 C44 120.8(11) . .
C46 C45 H45 119.6 . .
C44 C45 H45 119.6 . .
C45 C46 C47 119.9(10) . .
C45 C46 C49 118.8(11) . .
C47 C46 C49 121.3(11) . .
C48 C47 C46 119.0(12) . .
C48 C47 H47 120.5 . .
C46 C47 H47 120.5 . .
C47 C48 C43 121.2(12) . .
C47 C48 H48 119.4 . .
C43 C48 H48 119.4 . .
O51 C49 O50 124.6(9) . .
O51 C49 C46 118.5(11) . .
O50 C49 C46 116.8(11) . .
O51 C49 Nd2 49.2(5) . .
O50 C49 Nd2 75.6(5) . .
C46 C49 Nd2 167.0(9) . .
C49 O50 Nd1 174.6(6) . .
C49 O51 Nd2 108.2(7) . .
C53 C52 C57 118.9(11) . .
C53 C52 C20 122.2(10) . .
C57 C52 C20 118.8(10) . .
C54 C53 C52 122.3(12) . .
C54 C53 H53 118.8 . .
C52 C53 H53 118.8 . .
C53 C54 C55 119.5(13) . .
C53 C54 H54 120.3 . .
C55 C54 H54 120.3 . .
C56 C55 C54 119.8(12) . .
C56 C55 C58 121.1(12) . .
C54 C55 C58 119.0(12) . .
C55 C56 C57 118.4(13) . .
C55 C56 H56 120.8 . .
C57 C56 H56 120.8 . .
C52 C57 C56 120.9(13) . .
C52 C57 H57 119.6 . .
C56 C57 H57 119.6 . .
O59 C58 O60 119.8(13) . .
O59 C58 C55 121.1(12) . .
O60 C58 C55 119.1(13) . .
O59 C58 Nd4 59.1(7) . 2_665
O60 C58 Nd4 60.7(7) . 2_665
C55 C58 Nd4 179.4(13) . 2_665
C58 O59 Nd4 95.3(8) . 2_665
C58 O60 Nd4 92.3(8) . 2_665
N81 C61 C62 108.6(9) . .
N81 C61 C80 124.4(9) . .
C62 C61 C80 127.0(10) . .
C63 C62 C61 106.9(9) . .
C63 C62 H62 126.6 . .
C61 C62 H62 126.6 . .
C62 C63 C64 108.8(10) . .
C62 C63 H63 125.6 . .
C64 C63 H63 125.6 . .
N81 C64 C65 125.5(10) . .
N81 C64 C63 107.8(10) . .
C65 C64 C63 126.6(10) . .
C64 C65 C66 129.1(11) . .
C64 C65 C85 113.3(9) . .
C66 C65 C85 117.4(10) . .
N82 C66 C65 124.2(10) . .
N82 C66 C67 108.7(9) . .
C65 C66 C67 126.9(10) . .
C68 C67 C66 108.2(10) . .
C68 C67 H67 125.9 . .
C66 C67 H67 125.9 . .
C67 C68 C69 106.8(10) . .
C67 C68 H68 126.6 . .
C69 C68 H68 126.6 . .
N82 C69 C70 124.5(9) . .
N82 C69 C68 110.0(8) . .
C70 C69 C68 125.3(9) . .
C69 C70 C71 125.7(9) . .
C69 C70 C94 118.5(9) . .
C71 C70 C94 115.8(9) . .
N83 C71 C70 125.0(9) . .
N83 C71 C72 106.6(9) . .
C70 C71 C72 127.9(10) . .
C73 C72 C71 109.7(10) . .
C73 C72 H72 125.2 . .
C71 C72 H72 125.2 . .
C72 C73 C74 107.0(9) . .
C72 C73 H73 126.5 . .
C74 C73 H73 126.5 . .
N83 C74 C75 125.5(9) . .
N83 C74 C73 108.6(9) . .
C75 C74 C73 125.8(9) . .
C76 C75 C74 126.0(10) . .
C76 C75 C103 116.7(10) . .
C74 C75 C103 116.9(9) . .
N84 C76 C75 126.7(10) . .
N84 C76 C77 109.9(9) . .
C75 C76 C77 123.4(10) . .
C78 C77 C76 107.3(9) . .
C78 C77 H77 126.3 . .
C76 C77 H77 126.3 . .
C77 C78 C79 106.0(9) . .
C77 C78 H78 127.0 . .
C79 C78 H78 127.0 . .
N84 C79 C80 125.3(9) . .
N84 C79 C78 110.7(9) . .
C80 C79 C78 124.0(10) . .
C79 C80 C61 125.2(9) . .
C79 C80 C112 118.9(9) . .
C61 C80 C112 115.9(9) . .
C61 N81 C64 107.8(8) . .
C61 N81 H81 126.1 . .
C64 N81 H81 126.1 . .
C66 N82 C69 106.0(8) . .
C74 N83 C71 108.0(8) . .
C74 N83 H83 126.0 . .
C71 N83 H83 126.0 . .
C76 N84 C79 105.9(8) . .
C90 C85 C86 120.4(11) . .
C90 C85 C65 120.3(12) . .
C86 C85 C65 119.2(11) . .
C87 C86 C85 119.8(13) . .
C87 C86 H86 120.1 . .
C85 C86 H86 120.1 . .
C88 C87 C86 121.5(13) . .
C88 C87 H87 119.3 . .
C86 C87 H87 119.3 . .
C87 C88 C89 120.2(12) . .
C87 C88 C91 122.6(16) . .
C89 C88 C91 117.2(16) . .
C90 C89 C88 118.3(12) . .
C90 C89 H89 120.8 . .
C88 C89 H89 120.8 . .
C85 C90 C89 119.8(13) . .
C85 C90 H90 120.1 . .
C89 C90 H90 120.1 . .
O92 C91 O93 116.6(17) . .
O92 C91 C88 129(2) . .
O93 C91 C88 114.7(18) . .
O92 C91 Nd4 65.2(11) . 2_755
O93 C91 Nd4 52.1(8) . 2_755
C88 C91 Nd4 165.7(15) . 2_755
C91 O92 Nd4 93.0(13) . 2_755
C91 O93 Nd4 103.6(12) . 2_755
C99 C94 C95 114.4(11) . .
C99 C94 C70 121.7(11) . .
C95 C94 C70 123.9(11) . .
C96 C95 C94 123.9(12) . .
C96 C95 H95 118.1 . .
C94 C95 H95 118.1 . .
C95 C96 C97 119.0(11) . .
C95 C96 H96 120.5 . .
C97 C96 H96 120.5 . .
C98 C97 C96 119.0(10) . .
C98 C97 C100 122.5(11) . .
C96 C97 C100 118.4(10) . .
C97 C98 C99 119.4(11) . .
C97 C98 H98 120.3 . .
C99 C98 H98 120.3 . .
C94 C99 C98 124.2(11) . .
C94 C99 H99 117.9 . .
C98 C99 H99 117.9 . .
O102 C100 O101 122.6(10) . .
O102 C100 C97 121.1(11) . .
O101 C100 C97 116.3(11) . .
C100 O101 Nd1 141.4(7) . .
C100 O102 Nd2 143.2(8) . .
C108 C103 C104 120.8(11) . .
C108 C103 C75 119.5(11) . .
C104 C103 C75 119.4(11) . .
C105 C104 C103 121.5(13) . .
C105 C104 H104 119.3 . .
C103 C104 H104 119.3 . .
C104 C105 C106 119.3(13) . .
C104 C105 H105 120.4 . .
C106 C105 H105 120.4 . .
C107 C106 C105 119.1(11) . .
C107 C106 C109 117.6(16) . .
C105 C106 C109 123.0(15) . .
C106 C107 C108 123.6(12) . .
C106 C107 H107 118.2 . .
C108 C107 H107 118.2 . .
C103 C108 C107 115.3(12) . .
C103 C108 H108 122.3 . .
C107 C108 H108 122.3 . .
O111 C109 O110 121(2) . .
O111 C109 C106 125.7(19) . .
O110 C109 C106 112(2) . .
O111 C109 Nd3 69.3(13) . .
O110 C109 Nd3 52.2(10) . .
C106 C109 Nd3 162.3(14) . .
C109 O110 Nd3 103.3(14) . .
C109 O111 Nd3 88.2(14) . .
C117 C112 C114 118.7(10) . .
C117 C112 C80 122.3(11) . .
C114 C112 C80 118.9(10) . .
C114 C113 C115 118.3(11) . .
C114 C113 H113 120.9 . .
C115 C113 H113 120.9 . .
C113 C114 C112 121.3(11) . .
C113 C114 H114 119.4 . .
C112 C114 H114 119.4 . .
C116 C115 C113 120.0(10) . .
C116 C115 C118 120.7(11) . .
C113 C115 C118 119.3(11) . .
C117 C116 C115 119.4(11) . .
C117 C116 H116 120.3 . .
C115 C116 H116 120.3 . .
C112 C117 C116 122.2(12) . .
C112 C117 H117 118.9 . .
C116 C117 H117 118.9 . .
O119 C118 O120 125.3(10) . .
O119 C118 C115 118.1(11) . .
O120 C118 C115 116.6(11) . .
C118 O119 Nd2 139.8(7) . 1_645
C118 O120 Nd1 138.1(7) . 1_645
N141 C121 C140 124.9(10) . .
N141 C121 C122 108.5(9) . .
C140 C121 C122 126.4(10) . .
C123 C122 C121 105.9(10) . .
C123 C122 H122 127.1 . .
C121 C122 H122 127.1 . .
C122 C123 C124 109.0(10) . .
C122 C123 H123 125.5 . .
C124 C123 H123 125.5 . .
N141 C124 C125 125.3(10) . .
N141 C124 C123 108.1(10) . .
C125 C124 C123 126.5(10) . .
C126 C125 C124 122.7(10) . .
C126 C125 C145 118.2(10) . .
C124 C125 C145 119.1(9) . .
N142 C126 C125 126.9(10) . .
N142 C126 C127 108.8(8) . .
C125 C126 C127 123.4(10) . .
C128 C127 C126 107.5(9) . .
C128 C127 H127 126.3 . .
C126 C127 H127 126.3 . .
C127 C128 C129 104.9(9) . .
C127 C128 H128 127.6 . .
C129 C128 H128 127.6 . .
N142 C129 C130 125.9(9) . .
N142 C129 C128 112.0(8) . .
C130 C129 C128 122.1(9) . .
C129 C130 C131 125.7(10) . .
C129 C130 C154 116.1(9) . .
C131 C130 C154 118.1(9) . .
N143 C131 C130 125.3(10) . .
N143 C131 C132 107.5(9) . .
C130 C131 C132 127.1(11) . .
C133 C132 C131 107.5(10) . .
C133 C132 H132 126.2 . .
C131 C132 H132 126.2 . .
C132 C133 C134 109.0(10) . .
C132 C133 H133 125.5 . .
C134 C133 H133 125.5 . .
C135 C134 N143 125.7(10) . .
C135 C134 C133 128.0(10) . .
N143 C134 C133 105.7(9) . .
C134 C135 C136 125.2(10) . .
C134 C135 C163 117.0(10) . .
C136 C135 C163 117.6(10) . .
N144 C136 C137 111.3(9) . .
N144 C136 C135 123.8(10) . .
C137 C136 C135 124.8(10) . .
C138 C137 C136 106.9(10) . .
C138 C137 H137 126.5 . .
C136 C137 H137 126.5 . .
C137 C138 C139 106.6(10) . .
C137 C138 H138 126.7 . .
C139 C138 H138 126.7 . .
N144 C139 C140 123.6(10) . .
N144 C139 C138 111.0(9) . .
C140 C139 C138 125.3(10) . .
C139 C140 C121 125.3(10) . .
C139 C140 C172 117.7(10) . .
C121 C140 C172 117.0(9) . .
C121 N141 C124 108.1(9) . .
C121 N141 H141 125.9 . .
C124 N141 H141 125.9 . .
C129 N142 C126 106.9(8) . .
C131 N143 C134 110.1(9) . .
C131 N143 H143 125.0 . .
C134 N143 H143 125.0 . .
C139 N144 C136 103.6(9) . .
C150 C145 C146 120.0(10) . .
C150 C145 C125 121.7(10) . .
C146 C145 C125 118.3(9) . .
C145 C146 C147 119.1(10) . .
C145 C146 H146 120.4 . .
C147 C146 H146 120.4 . .
C148 C147 C146 120.8(10) . .
C148 C147 H147 119.6 . .
C146 C147 H147 119.6 . .
C147 C148 C149 119.2(10) . .
C147 C148 C151 119.0(11) . .
C149 C148 C151 121.7(10) . .
C148 C149 C150 121.2(11) . .
C148 C149 H149 119.4 . .
C150 C149 H149 119.4 . .
C145 C150 C149 119.5(11) . .
C145 C150 H150 120.3 . .
C149 C150 H150 120.2 . .
O153 C151 O152 121.1(10) . .
O153 C151 C148 120.3(11) . .
O152 C151 C148 118.5(11) . .
O153 C151 Nd4 65.0(6) . 2_656
O152 C151 Nd4 57.4(5) . 2_656
C148 C151 Nd4 170.1(8) . 2_656
C151 O152 Nd1 140.5(7) . 2_556
C151 O152 Nd4 97.5(7) . 2_656
Nd1 O152 Nd4 109.2(3) 2_556 2_656
C151 O153 Nd4 89.8(7) . 2_656
C159 C154 C155 119.6(10) . .
C159 C154 C130 121.7(10) . .
C155 C154 C130 118.4(10) . .
C156 C155 C154 119.9(11) . .
C156 C155 H155 120.1 . .
C154 C155 H155 120.1 . .
C157 C156 C155 119.8(11) . .
C157 C156 H156 120.1 . .
C155 C156 H156 120.1 . .
C156 C157 C158 121.2(10) . .
C156 C157 C160 119.1(10) . 2_656
C158 C157 C160 119.6(11) . 2_656
C157 C158 C159 118.9(11) . .
C157 C158 H158 120.5 . .
C159 C158 H158 120.6 . .
C154 C159 C158 120.4(11) . .
C154 C159 H159 119.8 . .
C158 C159 H159 119.8 . .
O162 C160 O161 126.3(11) . .
O162 C160 C157 116.0(11) . 2_656
O161 C160 C157 117.7(11) . 2_656
O162 C160 Nd3 56.9(6) . 2_656
O161 C160 Nd3 71.2(6) . 2_656
C157 C160 Nd3 165.4(7) 2_656 2_656
C160 O161 Nd2 136.6(7) . .
C160 O161 Nd3 83.5(6) . 2_656
Nd2 O161 Nd3 101.7(3) . 2_656
C160 O162 Nd3 98.8(8) . 2_656
C164 C163 C168 119.3(10) . .
C164 C163 C135 120.6(11) . .
C168 C163 C135 120.0(10) . .
C163 C164 C165 121.9(11) . .
C163 C164 H164 119.0 . .
C165 C164 H164 119.0 . .
C166 C165 C164 118.6(11) . .
C166 C165 H165 120.7 . .
C164 C165 H165 120.7 . .
C165 C166 C167 118.7(10) . .
C165 C166 C169 120.0(11) . .
C167 C166 C169 121.2(11) . .
C168 C167 C166 120.9(11) . .
C168 C167 H167 119.5 . .
C166 C167 H167 119.5 . .
C167 C168 C163 120.5(11) . .
C167 C168 H168 119.7 . .
C163 C168 H168 119.7 . .
O170 C169 O171 121.2(10) . .
O170 C169 C166 121.5(11) . .
O171 C169 C166 117.2(11) . .
C169 O170 Nd2 172.5(7) . .
C169 O171 Nd1 109.2(7) . .
C173 C172 C177 120.6(11) . .
C173 C172 C140 119.7(10) . .
C177 C172 C140 119.8(10) . .
C172 C173 C174 120.8(12) . .
C172 C173 H173 119.6 . .
C174 C173 H173 119.6 . .
C173 C174 C175 122.1(13) . .
C173 C174 H174 118.9 . .
C175 C174 H174 118.9 . .
C174 C175 C176 119.0(12) . .
C174 C175 C178 122.4(11) . .
C176 C175 C178 118.6(12) . .
C175 C176 C177 118.1(13) . .
C175 C176 H176 120.9 . .
C177 C176 H176 120.9 . .
C172 C177 C176 119.3(12) . .
C172 C177 H177 120.3 . .
C176 C177 H177 120.3 . .
O180 C178 O179 122.4(13) . .
O180 C178 C175 119.7(12) . .
O179 C178 C175 117.9(12) . .
O180 C178 Nd3 60.0(7) . 1_465
O179 C178 Nd3 62.5(7) . 1_465
C175 C178 Nd3 178.5(11) . 1_465
C178 O179 Nd3 90.0(8) . 1_465
C178 O180 Nd3 94.4(8) . 1_465
C182 O181 Nd2 132.4(8) . .
O181 C182 N183 127.0(12) . .
O181 C182 H182 116.5 . .
N183 C182 H182 116.5 . .
C182 N183 C184 122.3(11) . .
C182 N183 C185 121.5(12) . .
C184 N183 C185 116.2(11) . .
N183 C184 H18A 109.5 . .
N183 C184 H18B 109.5 . .
H18A C184 H18B 109.5 . .
N183 C184 H18C 109.5 . .
H18A C184 H18C 109.5 . .
H18B C184 H18C 109.5 . .
N183 C185 H18D 109.5 . .
N183 C185 H18E 109.5 . .
H18D C185 H18E 109.5 . .
N183 C185 H18F 109.5 . .
H18D C185 H18F 109.5 . .
H18E C185 H18F 109.5 . .
C187 O186 Nd1 131.1(8) . 2_656
O186 C187 N188 126.5(12) . .
O186 C187 H187 116.8 . .
N188 C187 H187 116.8 . .
C187 N188 C190 122.2(11) . .
C187 N188 C189 122.5(11) . .
C190 N188 C189 115.3(11) . .
N188 C189 H18G 109.5 . .
N188 C189 H18H 109.5 . .
H18G C189 H18H 109.5 . .
N188 C189 H18I 109.5 . .
H18G C189 H18I 109.5 . .
H18H C189 H18I 109.5 . .
N188 C190 H19A 109.5 . .
N188 C190 H19B 109.5 . .
H19A C190 H19B 109.5 . .
N188 C190 H19C 109.5 . .
H19A C190 H19C 109.5 . .
H19B C190 H19C 109.5 . .
Nd4 O191 H19D 110.2 . .
Nd4 O191 H19E 107.7 . .
H19D O191 H19E 109.5 . .
Nd3 O192 H19G 109.9 2_656 .
Nd3 O192 H19H 108.5 2_656 .
H19G O192 H19H 109.5 . .
Nd4 O193 H19J 109.0 . .
Nd4 O193 H19K 109.7 . .
H19J O193 H19K 109.5 . .
Nd3 O194 H19M 109.1 . .
Nd3 O194 H19N 110.0 . .
H19M O194 H19N 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O50 2.321(8) .
Nd1 O120 2.423(7) 1_465
Nd1 O101 2.422(7) .
Nd1 O171 2.424(7) .
Nd1 O41 2.439(7) 2_655
Nd1 O152 2.441(8) 2_556
Nd1 O186 2.488(7) 2_656
Nd1 Nd4 4.0520(9) 1_455
Nd2 O170 2.322(8) .
Nd2 O161 2.413(8) .
Nd2 O119 2.418(8) 1_465
Nd2 O32 2.428(7) 2_665
Nd2 O102 2.430(7) .
Nd2 O51 2.434(7) .
Nd2 O181 2.496(8) .
Nd2 C49 3.056(10) .
Nd2 Nd3 4.0531(8) 2_656
Nd2 H19H 2.4898 .
Nd3 O110 2.410(12) .
Nd3 O180 2.454(9) 1_645
Nd3 O192 2.482(10) 2_656
Nd3 O194 2.496(11) .
Nd3 O162 2.496(8) 2_656
Nd3 O179 2.505(9) 1_645
Nd3 O32 2.538(6) 1_546
Nd3 O33 2.691(7) 1_546
Nd3 O111 2.778(15) .
Nd3 O161 2.805(7) 2_656
Nd3 C178 2.825(14) 1_645
Nd3 C160 2.944(11) 2_656
Nd4 O93 2.446(11) 2_755
Nd4 O59 2.451(9) 2_665
Nd4 O191 2.480(10) .
Nd4 O42 2.480(8) 2_755
Nd4 O60 2.482(9) 2_665
Nd4 O193 2.512(11) .
Nd4 O152 2.529(6) 2_656
Nd4 O153 2.698(8) 2_656
Nd4 O92 2.741(13) 2_755
Nd4 O41 2.794(7) 2_755
Nd4 C58 2.845(14) 2_665
Nd4 C40 2.973(10) 2_755
C1 C20 1.390(14) .
C1 N21 1.403(13) .
C1 C2 1.413(15) .
C2 C3 1.367(15) .
C2 H2 0.9500 .
C3 C4 1.436(15) .
C3 H3 0.9500 .
C4 N21 1.357(12) .
C4 C5 1.417(14) .
C5 C6 1.380(14) .
C5 C25 1.513(14) .
C6 N22 1.404(12) .
C6 C7 1.449(14) .
C7 C8 1.369(14) .
C7 H7 0.9500 .
C8 C9 1.475(13) .
C8 H8 0.9500 .
C9 N22 1.351(13) .
C9 C10 1.429(14) .
C10 C11 1.369(13) .
C10 C34 1.473(15) .
C11 N23 1.411(13) .
C11 C12 1.439(14) .
C12 C13 1.366(14) .
C12 H12 0.9500 .
C13 C14 1.436(14) .
C13 H13 0.9500 .
C14 C15 1.364(13) .
C14 N23 1.386(12) .
C15 C16 1.411(14) .
C15 C43 1.500(14) .
C16 N24 1.386(13) .
C16 C17 1.418(14) .
C17 C18 1.357(15) .
C17 H17 0.9500 .
C18 C19 1.478(15) .
C18 H18 0.9500 .
C19 C20 1.401(15) .
C19 N24 1.402(13) .
C20 C52 1.505(15) .
N21 H21 0.8800 .
N23 H23 0.8800 .
C25 C26 1.374(14) .
C25 C30 1.393(14) .
C26 C27 1.396(14) .
C26 H26 0.9500 .
C27 C28 1.388(15) .
C27 H27 0.9500 .
C28 C29 1.361(14) .
C28 C31 1.501(15) .
C29 C30 1.374(13) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 O33 1.238(13) .
C31 O32 1.289(13) .
C31 Nd3 2.976(11) 1_564
O32 Nd2 2.428(7) 2_665
O32 Nd3 2.538(6) 1_564
O33 Nd3 2.690(7) 1_564
C34 C35 1.395(16) .
C34 C39 1.403(16) .
C35 C36 1.380(14) .
C35 H35 0.9500 .
C36 C37 1.412(15) .
C36 H36 0.9500 .
C37 C38 1.366(16) .
C37 C40 1.500(14) .
C38 C39 1.417(15) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 O42 1.224(13) .
C40 O41 1.256(12) .
C40 Nd4 2.973(10) 2_755
O41 Nd1 2.439(7) 2_655
O41 Nd4 2.794(7) 2_755
O42 Nd4 2.480(8) 2_755
C43 C44 1.372(15) .
C43 C48 1.395(15) .
C44 C45 1.397(14) .
C44 H44 0.9500 .
C45 C46 1.378(15) .
C45 H45 0.9500 .
C46 C47 1.389(16) .
C46 C49 1.492(14) .
C47 C48 1.387(15) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 O51 1.238(13) .
C49 O50 1.291(13) .
C52 C53 1.360(15) .
C52 C57 1.383(16) .
C53 C54 1.362(17) .
C53 H53 0.9500 .
C54 C55 1.402(17) .
C54 H54 0.9500 .
C55 C56 1.389(17) .
C55 C58 1.499(18) .
C56 C57 1.409(16) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 O59 1.233(16) .
C58 O60 1.294(15) .
C58 Nd4 2.845(14) 2_665
O59 Nd4 2.451(9) 2_665
O60 Nd4 2.482(9) 2_665
C61 N81 1.360(13) .
C61 C62 1.429(13) .
C61 C80 1.426(14) .
C62 C63 1.336(15) .
C62 H62 0.9500 .
C63 C64 1.414(14) .
C63 H63 0.9500 .
C64 N81 1.372(12) .
C64 C65 1.384(15) .
C65 C66 1.391(14) .
C65 C85 1.537(15) .
C66 N82 1.384(12) .
C66 C67 1.440(15) .
C67 C68 1.350(14) .
C67 H67 0.9500 .
C68 C69 1.426(14) .
C68 H68 0.9500 .
C69 N82 1.391(12) .
C69 C70 1.412(13) .
C70 C71 1.423(14) .
C70 C94 1.454(14) .
C71 N83 1.396(13) .
C71 C72 1.430(14) .
C72 C73 1.335(14) .
C72 H72 0.9500 .
C73 C74 1.438(13) .
C73 H73 0.9500 .
C74 N83 1.372(12) .
C74 C75 1.411(14) .
C75 C76 1.400(14) .
C75 C103 1.506(14) .
C76 N84 1.359(12) .
C76 C77 1.445(14) .
C77 C78 1.351(14) .
C77 H77 0.9500 .
C78 C79 1.437(14) .
C78 H78 0.9500 .
C79 N84 1.370(12) .
C79 C80 1.407(14) .
C80 C112 1.485(14) .
N81 H81 0.8800 .
N83 H83 0.8800 .
C85 C90 1.374(16) .
C85 C86 1.401(16) .
C86 C87 1.363(16) .
C86 H86 0.9500 .
C87 C88 1.358(18) .
C87 H87 0.9500 .
C88 C89 1.420(18) .
C88 C91 1.465(19) .
C89 C90 1.410(16) .
C89 H89 0.9500 .
C90 H90 0.9500 .
C91 O92 1.12(2) .
C91 O93 1.28(2) .
C91 Nd4 3.014(15) 2_755
O92 Nd4 2.741(13) 2_755
O93 Nd4 2.445(11) 2_755
C94 C99 1.377(16) .
C94 C95 1.399(16) .
C95 C96 1.382(15) .
C95 H95 0.9500 .
C96 C97 1.398(16) .
C96 H96 0.9500 .
C97 C98 1.382(15) .
C97 C100 1.472(15) .
C98 C99 1.386(15) .
C98 H98 0.9500 .
C99 H99 0.9500 .
C100 O102 1.229(13) .
C100 O101 1.298(13) .
C103 C108 1.401(16) .
C103 C104 1.405(17) .
C104 C105 1.371(16) .
C104 H104 0.9500 .
C105 C106 1.388(19) .
C105 H105 0.9500 .
C106 C107 1.376(18) .
C106 C109 1.52(2) .
C107 C108 1.418(16) .
C107 H107 0.9500 .
C108 H108 0.9500 .
C109 O111 1.13(2) .
C109 O110 1.27(2) .
C112 C117 1.354(16) .
C112 C114 1.416(16) .
C113 C114 1.402(15) .
C113 C115 1.415(16) .
C113 H113 0.9500 .
C114 H114 0.9500 .
C115 C116 1.404(15) .
C115 C118 1.509(15) .
C116 C117 1.395(14) .
C116 H116 0.9500 .
C117 H117 0.9500 .
C118 O119 1.248(13) .
C118 O120 1.261(13) .
O119 Nd2 2.418(8) 1_645
O120 Nd1 2.423(7) 1_645
C121 N141 1.369(12) .
C121 C140 1.415(15) .
C121 C122 1.467(14) .
C122 C123 1.351(15) .
C122 H122 0.9500 .
C123 C124 1.434(14) .
C123 H123 0.9500 .
C124 N141 1.373(13) .
C124 C125 1.400(15) .
C125 C126 1.396(14) .
C125 C145 1.504(14) .
C126 N142 1.393(13) .
C126 C127 1.485(14) .
C127 C128 1.375(14) .
C127 H127 0.9500 .
C128 C129 1.483(14) .
C128 H128 0.9500 .
C129 N142 1.348(12) .
C129 C130 1.387(13) .
C130 C131 1.413(15) .
C130 C154 1.486(14) .
C131 N143 1.352(13) .
C131 C132 1.427(14) .
C132 C133 1.348(15) .
C132 H132 0.9500 .
C133 C134 1.427(15) .
C133 H133 0.9500 .
C134 C135 1.368(15) .
C134 N143 1.384(12) .
C135 C136 1.445(15) .
C135 C163 1.483(14) .
C136 N144 1.378(13) .
C136 C137 1.431(15) .
C137 C138 1.336(14) .
C137 H137 0.9500 .
C138 C139 1.438(15) .
C138 H138 0.9500 .
C139 N144 1.377(13) .
C139 C140 1.408(14) .
C140 C172 1.515(15) .
N141 H141 0.8800 .
N143 H143 0.8800 .
C145 C150 1.387(15) .
C145 C146 1.398(15) .
C146 C147 1.402(13) .
C146 H146 0.9500 .
C147 C148 1.379(14) .
C147 H147 0.9500 .
C148 C149 1.382(15) .
C148 C151 1.485(15) .
C149 C150 1.390(14) .
C149 H149 0.9500 .
C150 H150 0.9500 .
C151 O153 1.263(14) .
C151 O152 1.274(13) .
C151 Nd4 2.976(11) 2_656
O152 Nd1 2.441(8) 2_556
O152 Nd4 2.529(6) 2_656
O153 Nd4 2.698(8) 2_656
C154 C159 1.387(15) .
C154 C155 1.413(16) .
C155 C156 1.405(15) .
C155 H155 0.9500 .
C156 C157 1.388(15) .
C156 H156 0.9500 .
C157 C158 1.389(15) .
C157 C160 1.528(14) 2_656
C158 C159 1.424(15) .
C158 H158 0.9500 .
C159 H159 0.9500 .
C160 O162 1.225(14) .
C160 O161 1.268(14) .
C160 C157 1.528(14) 2_656
C160 Nd3 2.944(11) 2_656
O161 Nd3 2.805(7) 2_656
O162 Nd3 2.496(8) 2_656
C163 C164 1.343(15) .
C163 C168 1.402(15) .
C164 C165 1.413(14) .
C164 H164 0.9500 .
C165 C166 1.400(15) .
C165 H165 0.9500 .
C166 C167 1.404(15) .
C166 C169 1.460(15) .
C167 C168 1.360(14) .
C167 H167 0.9500 .
C168 H168 0.9500 .
C169 O170 1.261(13) .
C169 O171 1.284(13) .
C172 C173 1.356(16) .
C172 C177 1.385(16) .
C173 C174 1.359(17) .
C173 H173 0.9500 .
C174 C175 1.367(16) .
C174 H174 0.9500 .
C175 C176 1.417(17) .
C175 C178 1.522(17) .
C176 C177 1.434(17) .
C176 H176 0.9500 .
C177 H177 0.9500 .
C178 O180 1.225(14) .
C178 O179 1.306(15) .
C178 Nd3 2.825(14) 1_465
O179 Nd3 2.506(9) 1_465
O180 Nd3 2.454(9) 1_465
O181 C182 1.235(14) .
C182 N183 1.284(15) .
C182 H182 0.9500 .
N183 C184 1.440(16) .
N183 C185 1.530(15) .
C184 H18A 0.9800 .
C184 H18B 0.9800 .
C184 H18C 0.9800 .
C185 H18D 0.9800 .
C185 H18E 0.9800 .
C185 H18F 0.9800 .
O186 C187 1.222(15) .
O186 Nd1 2.488(7) 2_656
C187 N188 1.305(16) .
C187 H187 0.9500 .
N188 C190 1.422(15) .
N188 C189 1.532(15) .
C189 H18G 0.9800 .
C189 H18H 0.9800 .
C189 H18I 0.9800 .
C190 H19A 0.9800 .
C190 H19B 0.9800 .
C190 H19C 0.9800 .
O191 H19D 0.9590 .
O191 H19E 0.9591 .
O192 Nd3 2.482(10) 2_656
O192 H19G 0.9592 .
O192 H19H 0.9591 .
O193 H19J 0.9591 .
O193 H19K 0.9595 .
O194 H19M 0.9592 .
O194 H19N 0.9591 .
