#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:36:23 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179538 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/07/4500789.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_4500789
loop_
_publ_author_name
'Liu, Lei-Lei'
'Ren, Zhi-Gang'
'Zhu, Lian-Wen'
'Wang, Hui-Fang'
'Yan, Wen-Yan'
'Lang, Jian-Ping'
_publ_section_title
;
 Temperature-Driven Assembly of Ln(III) (Ln = Nd, Eu, Yb) Coordination
 Polymers of a Flexible Azo Calix[4]arene Polycarboxylate Ligand
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3479
_journal_paper_doi               10.1021/cg200308k
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety
'2(C66 H60 Cl N11 Nd2 O18), 2(C1.50 H3.50 N0.50 O0.50), 2(C2 H3 N), 3(H2 O) '
_chemical_formula_sum            'C139 H139 Cl2 N25 Nd4 O40'
_chemical_formula_weight         3447.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.604(3)
_cell_length_b                   11.804(2)
_cell_length_c                   42.692(9)
_cell_measurement_reflns_used    24112
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4664
_cell_measurement_theta_min      3.0332
_cell_volume                     7856(3)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_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  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0987
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            29682
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  0.8613
_exptl_absorpt_correction_T_min  0.7137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Corp.'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3484
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.515
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         13646
_refine_ls_number_restraints     251
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0838
_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)+(0.0832P)²+20.4515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.2135
_reflns_number_gt                10145
_reflns_number_total             13646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200308k_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4500789
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Nd1 Nd -0.65911(3) -1.46540(4) 0.239824(10) 0.04395(17) Uani 1 1 d .
Nd2 Nd -0.61155(4) -1.72285(5) 0.308180(11) 0.04986(18) Uani 1 1 d U
Cl1 Cl -0.4674(5) -1.6608(8) 0.2894(2) 0.227(3) Uani 1 1 d DU
C1 C -1.1344(5) -1.3856(9) 0.00059(19) 0.045(2) Uani 1 1 d .
C2 C -1.1427(6) -1.4941(8) 0.01436(19) 0.042(2) Uani 1 1 d .
C3 C -1.0784(6) -1.5283(8) 0.03621(18) 0.042(2) Uani 1 1 d .
H3 H -1.0818 -1.6005 0.0453 0.050 Uiso 1 1 calc R
C4 C -1.0101(6) -1.4591(8) 0.04473(18) 0.042(2) Uani 1 1 d .
C5 C -1.0043(5) -1.3524(8) 0.03155(19) 0.041(2) Uani 1 1 d .
H5 H -0.9589 -1.3043 0.0380 0.049 Uiso 1 1 calc R
C6 C -1.0649(5) -1.3148(8) 0.00877(18) 0.040(2) Uani 1 1 d .
C7 C -0.8793(6) -1.6153(7) 0.09959(19) 0.042(2) Uani 1 1 d .
C8 C -0.8416(7) -1.7223(8) 0.1009(2) 0.053(3) Uani 1 1 d .
H8 H -0.8529 -1.7743 0.0846 0.064 Uiso 1 1 calc R
C9 C -0.7877(7) -1.7525(8) 0.1261(2) 0.051(2) Uani 1 1 d .
H9 H -0.7610 -1.8239 0.1269 0.061 Uiso 1 1 calc R
C10 C -0.7742(6) -1.6741(8) 0.15019(19) 0.049(2) Uani 1 1 d .
H10 H -0.7394 -1.6944 0.1678 0.058 Uiso 1 1 calc R
C11 C -0.8104(5) -1.5675(8) 0.14882(19) 0.040(2) Uani 1 1 d .
C12 C -0.8639(6) -1.5377(8) 0.12359(18) 0.041(2) Uani 1 1 d .
H12 H -0.8897 -1.4657 0.1227 0.049 Uiso 1 1 calc R
C13 C -0.7966(6) -1.4853(8) 0.17528(18) 0.043(2) Uani 1 1 d .
C14 C -1.0534(6) -1.1995(8) -0.0069(2) 0.047(2) Uani 1 1 d .
H14A H -0.9927 -1.1782 -0.0049 0.056 Uiso 1 1 calc R
H14B H -1.0688 -1.2067 -0.0293 0.056 Uiso 1 1 calc R
C15 C -0.3587(6) -1.4567(9) 0.0099(2) 0.052(2) Uani 1 1 d .
C16 C -0.4286(6) -1.4170(9) 0.0270(3) 0.059(3) Uani 1 1 d .
C17 C -0.4339(7) -1.4494(9) 0.0573(3) 0.061(3) Uani 1 1 d .
H17 H -0.4805 -1.4234 0.0685 0.073 Uiso 1 1 calc R
C18 C -0.3733(7) -1.5199(9) 0.0727(3) 0.061(3) Uani 1 1 d .
C19 C -0.3040(7) -1.5612(9) 0.0554(2) 0.057(3) Uani 1 1 d .
H19 H -0.2632 -1.6103 0.0649 0.068 Uiso 1 1 calc R
C20 C -0.2966(6) -1.5284(8) 0.0241(2) 0.052(2) Uani 1 1 d .
C21 C -0.3426(7) -1.6109(12) 0.1514(3) 0.080(4) Uani 1 1 d .
C22 C -0.4151(7) -1.5777(10) 0.1661(3) 0.065(3) Uani 1 1 d .
H22 H -0.4616 -1.5481 0.1540 0.079 Uiso 1 1 calc R
C23 C -0.4212(7) -1.5865(11) 0.1978(3) 0.068(3) Uani 1 1 d .
C24 C -0.3538(9) -1.6336(15) 0.2162(3) 0.106(5) Uani 1 1 d .
H24 H -0.3584 -1.6392 0.2380 0.128 Uiso 1 1 calc R
C25 C -0.2803(11) -1.672(2) 0.2023(4) 0.147(8) Uani 1 1 d .
H25 H -0.2353 -1.7053 0.2144 0.176 Uiso 1 1 calc R
C26 C -0.2752(10) -1.6594(16) 0.1690(4) 0.118(6) Uani 1 1 d .
H26 H -0.2259 -1.6840 0.1591 0.141 Uiso 1 1 calc R
C27 C -0.5018(8) -1.5452(9) 0.2130(2) 0.060(3) Uani 1 1 d .
C28 C -0.2192(6) -1.5680(8) 0.0068(2) 0.047(2) Uani 1 1 d .
H28A H -0.2057 -1.6464 0.0128 0.057 Uiso 1 1 calc R
H28B H -0.2326 -1.5664 -0.0158 0.057 Uiso 1 1 calc R
C29 C -1.0849(6) -1.6464(10) 0.4969(2) 0.051(2) Uani 1 1 d .
C30 C -1.1079(5) -1.5356(8) 0.4889(2) 0.045(2) Uani 1 1 d .
C31 C -1.0763(6) -1.4915(8) 0.4619(2) 0.045(2) Uani 1 1 d .
H31 H -1.0922 -1.4175 0.4560 0.054 Uiso 1 1 calc R
C32 C -1.0214(6) -1.5521(8) 0.4430(2) 0.047(2) Uani 1 1 d .
C33 C -0.9977(6) -1.6614(8) 0.4517(2) 0.050(2) Uani 1 1 d .
H33 H -0.9602 -1.7023 0.4393 0.060 Uiso 1 1 calc R
C34 C -1.0290(5) -1.7123(8) 0.4789(2) 0.046(2) Uani 1 1 d .
C35 C -0.9219(6) -1.4843(9) 0.3717(2) 0.051(2) Uani 1 1 d .
C36 C -0.9570(8) -1.3793(10) 0.3636(3) 0.068(3) Uani 1 1 d .
H36 H -0.9933 -1.3409 0.3771 0.081 Uiso 1 1 calc R
C37 C -0.9365(9) -1.3334(10) 0.3351(3) 0.079(4) Uani 1 1 d .
H37 H -0.9591 -1.2623 0.3292 0.095 Uiso 1 1 calc R
C38 C -0.8848(7) -1.3883(9) 0.3153(2) 0.061(3) Uani 1 1 d .
H38 H -0.8733 -1.3562 0.2957 0.073 Uiso 1 1 calc R
C39 C -0.8492(6) -1.4904(8) 0.3238(2) 0.044(2) Uani 1 1 d .
C40 C -0.8690(6) -1.5418(8) 0.3521(2) 0.048(2) Uani 1 1 d .
H40 H -0.8468 -1.6135 0.3576 0.058 Uiso 1 1 calc R
C41 C -0.7886(6) -1.5498(8) 0.30196(19) 0.042(2) Uani 1 1 d .
C42 C -1.0064(6) -1.8357(9) 0.4872(3) 0.059(3) Uani 1 1 d .
H42A H -0.9496 -1.8538 0.4796 0.071 Uiso 1 1 calc R
H42B H -1.0038 -1.8446 0.5101 0.071 Uiso 1 1 calc R
C43 C -0.3107(5) -1.5821(8) 0.50699(19) 0.042(2) Uani 1 1 d .
C44 C -0.2616(6) -1.4918(8) 0.49497(18) 0.041(2) Uani 1 1 d .
C45 C -0.2943(6) -1.4289(8) 0.4702(2) 0.046(2) Uani 1 1 d .
H45 H -0.2631 -1.3662 0.4633 0.055 Uiso 1 1 calc R
C46 C -0.3724(6) -1.4553(8) 0.4550(2) 0.046(2) Uani 1 1 d .
C47 C -0.4211(6) -1.5439(9) 0.4675(2) 0.053(3) Uani 1 1 d .
H47 H -0.4746 -1.5618 0.4577 0.064 Uiso 1 1 calc R
C48 C -0.3932(5) -1.6048(8) 0.49329(19) 0.043(2) Uani 1 1 d .
C49 C -0.4666(6) -1.3637(9) 0.3822(2) 0.050(2) Uani 1 1 d .
C50 C -0.4381(6) -1.2536(9) 0.3799(2) 0.054(3) Uani 1 1 d .
H50 H -0.4047 -1.2212 0.3964 0.065 Uiso 1 1 calc R
C51 C -0.4591(7) -1.1901(9) 0.3528(2) 0.060(3) Uani 1 1 d .
H51 H -0.4423 -1.1139 0.3513 0.072 Uiso 1 1 calc R
C52 C -0.5051(7) -1.2424(9) 0.3285(2) 0.056(3) Uani 1 1 d .
H52 H -0.5184 -1.2009 0.3101 0.068 Uiso 1 1 calc R
C53 C -0.5320(6) -1.3532(8) 0.3302(2) 0.046(2) Uani 1 1 d .
C54 C -0.5127(6) -1.4165(9) 0.35768(19) 0.046(2) Uani 1 1 d .
H54 H -0.5306 -1.4922 0.3594 0.055 Uiso 1 1 calc R
C55 C -0.5819(6) -1.4065(9) 0.30340(19) 0.050(2) Uani 1 1 d .
C56 C -0.1712(5) -1.4707(9) 0.5076(2) 0.047(2) Uani 1 1 d .
H56A H -0.1584 -1.3895 0.5066 0.057 Uiso 1 1 calc R
H56B H -0.1659 -1.4942 0.5296 0.057 Uiso 1 1 calc R
C57 C -0.7160(7) -1.7335(8) 0.2458(2) 0.051(2) Uani 1 1 d .
H57 H -0.7509 -1.7235 0.2275 0.061 Uiso 1 1 calc R
C58 C -0.6721(8) -1.7106(9) 0.3835(2) 0.062(3) Uani 1 1 d .
H58 H -0.6884 -1.7865 0.3804 0.074 Uiso 1 1 calc R
C59 C -0.7349(11) -1.7217(12) 0.4342(3) 0.106(5) Uani 1 1 d .
H59A H -0.7931 -1.6939 0.4354 0.158 Uiso 1 1 calc R
H59B H -0.7039 -1.7097 0.4541 0.158 Uiso 1 1 calc R
H59C H -0.7361 -1.8021 0.4294 0.158 Uiso 1 1 calc R
C60 C -0.6766(10) -1.5448(11) 0.4153(3) 0.099(5) Uani 1 1 d .
H60A H -0.7162 -1.5000 0.4023 0.149 Uiso 1 1 calc R
H60B H -0.6182 -1.5269 0.4102 0.149 Uiso 1 1 calc R
H60C H -0.6847 -1.5275 0.4372 0.149 Uiso 1 1 calc R
C61 C -0.5496(12) -1.9639(15) 0.2677(4) 0.110(3) Uani 1 1 d U
H61 H -0.6026 -2.0012 0.2687 0.132 Uiso 1 1 calc R
C62 C -0.5040(12) -2.1305(15) 0.2399(4) 0.129(4) Uani 1 1 d U
H62A H -0.5644 -2.1496 0.2403 0.193 Uiso 1 1 calc R
H62B H -0.4706 -2.1857 0.2520 0.193 Uiso 1 1 calc R
H62C H -0.4863 -2.1311 0.2183 0.193 Uiso 1 1 calc R
C63 C -0.4091(14) -1.9672(18) 0.2478(5) 0.159(5) Uani 1 1 d U
H63A H -0.4184 -1.8905 0.2403 0.239 Uiso 1 1 calc R
H63B H -0.3793 -2.0104 0.2323 0.239 Uiso 1 1 calc R
H63C H -0.3748 -1.9653 0.2673 0.239 Uiso 1 1 calc R
N1 N -0.9433(5) -1.4874(7) 0.06742(16) 0.0453(18) Uani 1 1 d .
N2 N -0.9397(5) -1.5921(7) 0.07392(15) 0.0430(18) Uani 1 1 d .
N3 N -0.3861(6) -1.5423(10) 0.1048(3) 0.079(3) Uani 1 1 d .
N4 N -0.3284(7) -1.6003(10) 0.1184(2) 0.080(3) Uani 1 1 d .
N5 N -0.9958(5) -1.4953(7) 0.41606(17) 0.0500(19) Uani 1 1 d .
N6 N -0.9421(5) -1.5451(7) 0.40032(18) 0.056(2) Uani 1 1 d .
N7 N -0.3933(5) -1.3925(8) 0.42798(18) 0.056(2) Uani 1 1 d .
N8 N -0.4499(5) -1.4350(7) 0.40982(17) 0.054(2) Uani 1 1 d .
N9 N -0.6925(6) -1.6617(7) 0.40984(18) 0.057(2) Uani 1 1 d .
N10 N -0.4902(10) -2.0194(13) 0.2531(3) 0.118(3) Uani 1 1 d U
O1 O -1.1954(4) -1.3534(6) -0.02113(14) 0.0510(16) Uani 1 1 d .
H1 H -1.1836 -1.2896 -0.0279 0.077 Uiso 1 1 calc R
O2 O -0.7628(4) -1.5217(5) 0.20023(13) 0.0490(16) Uani 1 1 d .
O3 O -0.8191(5) -1.3841(6) 0.17068(14) 0.0588(19) Uani 1 1 d .
O4 O -0.3525(5) -1.4294(8) -0.01966(18) 0.080(2) Uani 1 1 d .
H4 H -0.3936 -1.3886 -0.0253 0.119 Uiso 1 1 calc R
O5 O -0.5709(5) -1.5475(6) 0.19669(15) 0.0595(18) Uani 1 1 d .
O6 O -0.4992(5) -1.5143(7) 0.24078(16) 0.070(2) Uani 1 1 d .
O7 O -1.1136(4) -1.6958(6) 0.52326(14) 0.0594(18) Uani 1 1 d .
H7 H -1.0932 -1.7606 0.5251 0.089 Uiso 1 1 calc R
O8 O -0.7749(4) -1.5013(6) 0.27570(13) 0.0519(16) Uani 1 1 d .
O9 O -0.7550(4) -1.6423(5) 0.31087(14) 0.0497(16) Uani 1 1 d .
O10 O -0.2783(4) -1.6424(6) 0.53075(14) 0.0574(18) Uani 1 1 d .
H10A H -0.3131 -1.6921 0.5354 0.086 Uiso 1 1 calc R
O11 O -0.6052(5) -1.3403(5) 0.28095(14) 0.0575(18) Uani 1 1 d .
O12 O -0.5986(5) -1.5108(6) 0.30216(14) 0.0548(17) Uani 1 1 d .
O13 O -0.7334(5) -1.8098(5) 0.26398(14) 0.0534(17) Uani 1 1 d .
O14 O -0.6523(5) -1.6673(5) 0.25073(13) 0.0512(16) Uani 1 1 d .
O15 O -0.6327(5) -1.6629(6) 0.36253(14) 0.0635(19) Uani 1 1 d .
O16 O -0.5461(7) -1.8739(9) 0.2799(2) 0.104(3) Uani 1 1 d U
O17 O -0.4907(8) -1.7937(10) 0.3432(3) 0.123(3) Uani 1 1 d U
O1W O -0.6208(6) -1.3191(7) 0.20034(17) 0.084(3) Uani 1 1 d .
H1WA H -0.5735 -1.3084 0.2106 0.101 Uiso 1 1 d R
H1WB H -0.6598 -1.2735 0.1939 0.101 Uiso 1 1 d R
N11 N -0.3858(12) -1.8034(16) 0.3852(4) 0.152(4) Uani 1 1 d U
C64 C -0.4529(14) -1.7549(19) 0.3706(5) 0.144(4) Uani 1 1 d U
H64 H -0.4759 -1.6897 0.3796 0.172 Uiso 1 1 calc R
C65 C -0.3362(14) -1.7619(19) 0.4119(5) 0.157(5) Uani 1 1 d U
H65A H -0.3512 -1.6834 0.4157 0.235 Uiso 1 1 calc R
H65B H -0.2756 -1.7670 0.4079 0.235 Uiso 1 1 calc R
H65C H -0.3483 -1.8070 0.4302 0.235 Uiso 1 1 calc R
C66 C -0.3536(16) -1.910(2) 0.3738(6) 0.181(6) Uani 1 1 d U
H66A H -0.3202 -1.9476 0.3904 0.271 Uiso 1 1 calc R
H66B H -0.3175 -1.8959 0.3562 0.271 Uiso 1 1 calc R
H66C H -0.4014 -1.9579 0.3670 0.271 Uiso 1 1 calc R
O18 O -0.3148(19) -1.585(3) 0.3216(9) 0.243(14) Uani 0.50 1 d PDU
N12 N -0.227(3) -1.483(3) 0.3538(8) 0.180(10) Uani 0.50 1 d PDU
C67 C -0.310(3) -1.537(3) 0.3469(10) 0.197(11) Uani 0.50 1 d PDU
H67 H -0.3559 -1.5351 0.3606 0.237 Uiso 0.50 1 calc PR
C68 C -0.158(3) -1.482(4) 0.3317(11) 0.183(13) Uani 0.50 1 d PDU
H68A H -0.1254 -1.4125 0.3342 0.275 Uiso 0.50 1 calc PR
H68B H -0.1824 -1.4868 0.3105 0.275 Uiso 0.50 1 calc PR
H68C H -0.1204 -1.5465 0.3358 0.275 Uiso 0.50 1 calc PR
C69 C -0.209(2) -1.419(3) 0.3826(8) 0.128(9) Uani 0.50 1 d PDU
H69A H -0.1478 -1.4172 0.3873 0.192 Uiso 0.50 1 calc PR
H69B H -0.2378 -1.4545 0.3997 0.192 Uiso 0.50 1 calc PR
H69C H -0.2303 -1.3421 0.3798 0.192 Uiso 0.50 1 calc PR
O2W O -0.199(2) -1.232(4) 0.2035(9) 0.240(19) Uani 0.50 1 d P
H2WA H -0.1859 -1.2978 0.1969 0.288 Uiso 0.50 1 d PR
H2WB H -0.2521 -1.2440 0.2046 0.288 Uiso 0.50 1 d PR
O3W O -0.334(2) -1.388(3) 0.2624(8) 0.203(14) Uani 0.50 1 d PU
H3WA H -0.3603 -1.3842 0.2795 0.244 Uiso 0.50 1 d PR
H3WB H -0.3358 -1.3435 0.2467 0.244 Uiso 0.50 1 d PR
O4W O -0.501(2) -1.297(3) 0.1626(8) 0.208(14) Uani 0.50 1 d PU
H4WA H -0.4605 -1.3009 0.1765 0.249 Uiso 0.50 1 d PR
H4WB H -0.4942 -1.2776 0.1437 0.249 Uiso 0.50 1 d PR
N13 N -0.6169(18) -1.400(3) 0.1286(7) 0.244(16) Uani 1 1 d D
C70 C -0.629(2) -1.467(3) 0.1079(9) 0.24(2) Uani 1 1 d D
C71 C -0.6190(12) -1.587(2) 0.0945(4) 0.190(15) Uani 1 1 d D
H71A H -0.5850 -1.5833 0.0760 0.284 Uiso 1 1 calc R
H71B H -0.6751 -1.6178 0.0889 0.284 Uiso 1 1 calc R
H71C H -0.5904 -1.6344 0.1102 0.284 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'
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
O2 Nd1 O11 152.8(2) . .
O2 Nd1 O14 83.4(2) . .
O11 Nd1 O14 116.7(2) . .
O2 Nd1 O8 84.2(2) . .
O11 Nd1 O8 84.0(2) . .
O14 Nd1 O8 74.8(2) . .
O2 Nd1 O13 74.0(2) . 2_355
O11 Nd1 O13 79.0(2) . 2_355
O14 Nd1 O13 139.5(2) . 2_355
O8 Nd1 O13 69.9(2) . 2_355
O2 Nd1 O1W 83.6(3) . .
O11 Nd1 O1W 89.0(2) . .
O14 Nd1 O1W 142.7(2) . .
O8 Nd1 O1W 138.0(3) . .
O13 Nd1 O1W 68.1(3) 2_355 .
O2 Nd1 O5 75.6(2) . .
O11 Nd1 O5 125.3(2) . .
O14 Nd1 O5 75.2(2) . .
O8 Nd1 O5 145.4(2) . .
O13 Nd1 O5 128.3(2) 2_355 .
O1W Nd1 O5 67.8(3) . .
O2 Nd1 O6 125.5(2) . .
O11 Nd1 O6 79.5(3) . .
O14 Nd1 O6 75.0(3) . .
O8 Nd1 O6 133.9(2) . .
O13 Nd1 O6 145.2(2) 2_355 .
O1W Nd1 O6 84.6(3) . .
O5 Nd1 O6 50.7(2) . .
O2 Nd1 O12 143.2(2) . .
O11 Nd1 O12 48.9(2) . .
O14 Nd1 O12 68.0(2) . .
O8 Nd1 O12 66.8(2) . .
O13 Nd1 O12 113.4(2) 2_355 .
O1W Nd1 O12 133.0(2) . .
O5 Nd1 O12 116.1(2) . .
O6 Nd1 O12 69.9(2) . .
O2 Nd1 C27 100.9(3) . .
O11 Nd1 C27 102.1(3) . .
O14 Nd1 C27 74.2(3) . .
O8 Nd1 C27 147.7(2) . .
O13 Nd1 C27 142.3(2) 2_355 .
O1W Nd1 C27 74.2(3) . .
O5 Nd1 C27 25.6(2) . .
O6 Nd1 C27 25.2(3) . .
O12 Nd1 C27 93.2(3) . .
O2 Nd1 C55 159.9(2) . .
O11 Nd1 C55 24.3(2) . .
O14 Nd1 C55 92.4(2) . .
O8 Nd1 C55 75.8(2) . .
O13 Nd1 C55 97.6(2) 2_355 .
O1W Nd1 C55 110.5(3) . .
O5 Nd1 C55 122.3(3) . .
O6 Nd1 C55 71.6(3) . .
O12 Nd1 C55 24.7(2) . .
C27 Nd1 C55 96.8(3) . .
O3 Nd2 O16 78.9(3) 2_345 .
O3 Nd2 O9 82.0(2) 2_345 .
O16 Nd2 O9 136.3(3) . .
O3 Nd2 O15 78.0(2) 2_345 .
O16 Nd2 O15 139.7(3) . .
O9 Nd2 O15 71.6(2) . .
O3 Nd2 O17 81.4(3) 2_345 .
O16 Nd2 O17 74.1(4) . .
O9 Nd2 O17 140.6(3) . .
O15 Nd2 O17 70.2(3) . .
O3 Nd2 O12 150.3(2) 2_345 .
O16 Nd2 O12 130.3(3) . .
O9 Nd2 O12 72.3(2) . .
O15 Nd2 O12 79.9(2) . .
O17 Nd2 O12 109.3(3) . .
O3 Nd2 Cl1 140.8(3) 2_345 .
O16 Nd2 Cl1 69.7(4) . .
O9 Nd2 Cl1 137.1(3) . .
O15 Nd2 Cl1 111.8(3) . .
O17 Nd2 Cl1 68.1(3) . .
O12 Nd2 Cl1 66.7(3) . .
O3 Nd2 O14 117.6(2) 2_345 .
O16 Nd2 O14 78.8(3) . .
O9 Nd2 O14 75.9(2) . .
O15 Nd2 O14 141.4(2) . .
O17 Nd2 O14 143.0(3) . .
O12 Nd2 O14 70.7(2) . .
Cl1 Nd2 O14 79.2(3) . .
O3 Nd2 O13 70.02(19) 2_345 .
O16 Nd2 O13 71.5(3) . .
O9 Nd2 O13 65.1(2) . .
O15 Nd2 O13 128.5(2) . .
O17 Nd2 O13 138.6(3) . .
O12 Nd2 O13 110.4(2) . .
Cl1 Nd2 O13 118.6(3) . .
O14 Nd2 O13 47.7(2) . .
O3 Nd2 C57 93.6(2) 2_345 .
O16 Nd2 C57 75.8(3) . .
O9 Nd2 C57 66.5(2) . .
O15 Nd2 C57 138.0(3) . .
O17 Nd2 C57 149.9(3) . .
O12 Nd2 C57 89.7(2) . .
Cl1 Nd2 C57 100.6(3) . .
O14 Nd2 C57 24.2(2) . .
O13 Nd2 C57 23.6(2) . .
O1 C1 C6 121.1(9) . .
O1 C1 C2 117.6(8) . .
C6 C1 C2 121.2(8) . .
C3 C2 C1 117.4(8) . .
C3 C2 C28 121.0(8) . 1_455
C1 C2 C28 121.5(8) . 1_455
C4 C3 C2 122.0(8) . .
C4 C3 H3 119.0 . .
C2 C3 H3 119.0 . .
C3 C4 C5 119.6(8) . .
C3 C4 N1 124.9(8) . .
C5 C4 N1 115.4(8) . .
C4 C5 C6 121.1(8) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C5 C6 C1 118.5(8) . .
C5 C6 C14 119.8(8) . .
C1 C6 C14 121.6(7) . .
C12 C7 C8 120.6(8) . .
C12 C7 N2 121.5(8) . .
C8 C7 N2 117.7(8) . .
C9 C8 C7 120.4(8) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C8 C9 C10 118.1(8) . .
C8 C9 H9 120.9 . .
C10 C9 H9 120.9 . .
C11 C10 C9 121.7(8) . .
C11 C10 H10 119.2 . .
C9 C10 H10 119.2 . .
C10 C11 C12 119.9(8) . .
C10 C11 C13 120.9(8) . .
C12 C11 C13 119.1(8) . .
C11 C12 C7 119.2(8) . .
C11 C12 H12 120.4 . .
C7 C12 H12 120.4 . .
O2 C13 O3 124.5(8) . .
O2 C13 C11 117.7(8) . .
O3 C13 C11 117.9(7) . .
C48 C14 C6 114.2(7) 2_355 .
C48 C14 H14A 108.7 2_355 .
C6 C14 H14A 108.7 . .
C48 C14 H14B 108.7 2_355 .
C6 C14 H14B 108.7 . .
H14A C14 H14B 107.6 . .
O4 C15 C20 119.1(9) . .
O4 C15 C16 120.3(9) . .
C20 C15 C16 120.6(10) . .
C17 C16 C15 118.5(10) . .
C17 C16 C42 119.8(9) . 2_355
C15 C16 C42 121.6(10) . 2_355
C16 C17 C18 123.3(10) . .
C16 C17 H17 118.4 . .
C18 C17 H17 118.4 . .
C17 C18 N3 116.4(10) . .
C17 C18 C19 118.1(10) . .
N3 C18 C19 125.5(11) . .
C20 C19 C18 119.8(10) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C19 C20 C15 119.7(9) . .
C19 C20 C28 118.5(9) . .
C15 C20 C28 121.7(9) . .
C22 C21 C26 119.2(12) . .
C22 C21 N4 125.9(11) . .
C26 C21 N4 114.9(12) . .
C23 C22 C21 121.7(11) . .
C23 C22 H22 119.1 . .
C21 C22 H22 119.1 . .
C22 C23 C24 120.3(12) . .
C22 C23 C27 119.6(10) . .
C24 C23 C27 120.1(11) . .
C25 C24 C23 120.2(13) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C24 C25 C26 118.0(14) . .
C24 C25 H25 121.0 . .
C26 C25 H25 121.0 . .
C21 C26 C25 120.4(14) . .
C21 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
O6 C27 O5 121.9(11) . .
O6 C27 C23 120.6(11) . .
O5 C27 C23 117.4(10) . .
O6 C27 Nd1 61.5(6) . .
O5 C27 Nd1 60.5(6) . .
C23 C27 Nd1 177.8(8) . .
C2 C28 C20 111.1(7) 1_655 .
C2 C28 H28A 109.4 1_655 .
C20 C28 H28A 109.4 . .
C2 C28 H28B 109.4 1_655 .
C20 C28 H28B 109.4 . .
H28A C28 H28B 108.0 . .
O7 C29 C30 121.0(9) . .
O7 C29 C34 116.4(9) . .
C30 C29 C34 122.6(9) . .
C31 C30 C29 117.6(9) . .
C31 C30 C56 121.2(9) . 1_455
C29 C30 C56 121.0(9) . 1_455
C30 C31 C32 122.8(9) . .
C30 C31 H31 118.6 . .
C32 C31 H31 118.6 . .
C33 C32 C31 118.8(9) . .
C33 C32 N5 125.5(9) . .
C31 C32 N5 115.6(8) . .
C32 C33 C34 121.2(9) . .
C32 C33 H33 119.4 . .
C34 C33 H33 119.4 . .
C33 C34 C29 116.9(9) . .
C33 C34 C42 120.7(9) . .
C29 C34 C42 122.3(9) . .
C40 C35 C36 121.8(9) . .
C40 C35 N6 114.9(8) . .
C36 C35 N6 123.2(9) . .
C37 C36 C35 117.7(10) . .
C37 C36 H36 121.2 . .
C35 C36 H36 121.2 . .
C38 C37 C36 121.8(11) . .
C38 C37 H37 119.1 . .
C36 C37 H37 119.1 . .
C37 C38 C39 119.9(9) . .
C37 C38 H38 120.1 . .
C39 C38 H38 120.1 . .
C38 C39 C40 120.7(9) . .
C38 C39 C41 119.7(8) . .
C40 C39 C41 119.6(8) . .
C35 C40 C39 118.1(9) . .
C35 C40 H40 121.0 . .
C39 C40 H40 121.0 . .
O9 C41 O8 124.5(8) . .
O9 C41 C39 118.2(7) . .
O8 C41 C39 117.3(8) . .
C16 C42 C34 111.5(8) 2_345 .
C16 C42 H42A 109.3 2_345 .
C34 C42 H42A 109.3 . .
C16 C42 H42B 109.3 2_345 .
C34 C42 H42B 109.3 . .
H42A C42 H42B 108.0 . .
O10 C43 C48 121.7(8) . .
O10 C43 C44 119.1(8) . .
C48 C43 C44 119.2(8) . .
C45 C44 C43 119.7(8) . .
C45 C44 C56 119.8(9) . .
C43 C44 C56 120.4(8) . .
C44 C45 C46 121.8(9) . .
C44 C45 H45 119.1 . .
C46 C45 H45 119.1 . .
C45 C46 N7 115.7(9) . .
C45 C46 C47 117.9(8) . .
N7 C46 C47 126.4(8) . .
C48 C47 C46 122.2(8) . .
C48 C47 H47 118.9 . .
C46 C47 H47 118.9 . .
C47 C48 C43 119.0(9) . .
C47 C48 C14 122.1(8) . 2_345
C43 C48 C14 118.9(8) . 2_345
C50 C49 C54 121.8(9) . .
C50 C49 N8 123.5(8) . .
C54 C49 N8 114.7(9) . .
C49 C50 C51 119.8(9) . .
C49 C50 H50 120.1 . .
C51 C50 H50 120.1 . .
C52 C51 C50 118.4(10) . .
C52 C51 H51 120.8 . .
C50 C51 H51 120.8 . .
C53 C52 C51 122.2(9) . .
C53 C52 H52 118.9 . .
C51 C52 H52 118.9 . .
C52 C53 C54 119.5(8) . .
C52 C53 C55 120.6(8) . .
C54 C53 C55 119.9(8) . .
C49 C54 C53 118.2(9) . .
C49 C54 H54 120.9 . .
C53 C54 H54 120.9 . .
O12 C55 O11 120.9(8) . .
O12 C55 C53 123.0(8) . .
O11 C55 C53 116.1(9) . .
O12 C55 Nd1 70.2(5) . .
O11 C55 Nd1 51.2(4) . .
C53 C55 Nd1 164.7(7) . .
C30 C56 C44 110.5(7) 1_655 .
C30 C56 H56A 109.5 1_655 .
C44 C56 H56A 109.5 . .
C30 C56 H56B 109.5 1_655 .
C44 C56 H56B 109.5 . .
H56A C56 H56B 108.1 . .
O13 C57 O14 122.5(9) . .
O13 C57 Nd2 66.7(5) . .
O14 C57 Nd2 56.6(4) . .
O13 C57 H57 118.7 . .
O14 C57 H57 118.7 . .
Nd2 C57 H57 169.8 . .
O15 C58 N9 124.3(10) . .
O15 C58 H58 117.9 . .
N9 C58 H58 117.9 . .
N9 C59 H59A 109.5 . .
N9 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
N9 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N9 C60 H60A 109.5 . .
N9 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
N9 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O16 C61 N10 129.6(19) . .
O16 C61 H61 115.2 . .
N10 C61 H61 115.2 . .
N10 C62 H62A 109.5 . .
N10 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
N10 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
N10 C63 H63A 109.5 . .
N10 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
N10 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
N2 N1 C4 113.5(7) . .
N1 N2 C7 111.9(7) . .
N4 N3 C18 115.0(10) . .
N3 N4 C21 111.4(10) . .
N6 N5 C32 116.0(8) . .
N5 N6 C35 113.2(8) . .
N8 N7 C46 115.6(9) . .
N7 N8 C49 111.4(8) . .
C58 N9 C60 121.4(10) . .
C58 N9 C59 122.4(10) . .
C60 N9 C59 116.2(10) . .
C61 N10 C63 120.3(17) . .
C61 N10 C62 122.9(17) . .
C63 N10 C62 116.6(16) . .
C1 O1 H1 109.5 . .
C13 O2 Nd1 139.5(6) . .
C13 O3 Nd2 145.7(6) . 2_355
C15 O4 H4 109.5 . .
C27 O5 Nd1 93.9(6) . .
C27 O6 Nd1 93.4(7) . .
C29 O7 H7 109.5 . .
C41 O8 Nd1 140.9(6) . .
C41 O9 Nd2 133.9(6) . .
C43 O10 H10A 109.5 . .
C55 O11 Nd1 104.5(6) . .
C55 O12 Nd2 169.2(6) . .
C55 O12 Nd1 85.1(5) . .
Nd2 O12 Nd1 104.9(2) . .
C57 O13 Nd1 131.9(6) . 2_345
C57 O13 Nd2 89.7(6) . .
Nd1 O13 Nd2 138.3(2) 2_345 .
C57 O14 Nd1 122.8(6) . .
C57 O14 Nd2 99.2(5) . .
Nd1 O14 Nd2 115.9(2) . .
C58 O15 Nd2 129.8(7) . .
C61 O16 Nd2 151.0(13) . .
C64 O17 Nd2 133.4(13) . .
Nd1 O1W H1WA 89.1 . .
Nd1 O1W H1WB 117.8 . .
H1WA O1W H1WB 131.8 . .
C64 N11 C65 128(2) . .
C64 N11 C66 120(2) . .
C65 N11 C66 112.4(19) . .
N11 C64 O17 124(2) . .
N11 C64 H64 117.9 . .
O17 C64 H64 117.9 . .
N11 C65 H65A 109.5 . .
N11 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
N11 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
N11 C66 H66A 109.5 . .
N11 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
N11 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C68 N12 C69 115(4) . .
C68 N12 C67 123(4) . .
C69 N12 C67 122(4) . .
O18 C67 N12 113(4) . .
O18 C67 H67 123.4 . .
N12 C67 H67 123.4 . .
N12 C68 H68A 109.5 . .
N12 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
N12 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
N12 C69 H69A 109.5 . .
N12 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
N12 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
H2WA O2W H2WB 96.5 . .
H3WA O3W H3WB 130.7 . .
H4WA O4W H4WB 123.6 . .
N13 C70 C71 150(4) . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O2 2.384(6) .
Nd1 O11 2.417(6) .
Nd1 O14 2.429(6) .
Nd1 O8 2.454(6) .
Nd1 O13 2.488(7) 2_355
Nd1 O1W 2.503(7) .
Nd1 O5 2.538(7) .
Nd1 O6 2.559(8) .
Nd1 O12 2.837(6) .
Nd1 C27 2.908(12) .
Nd1 C55 3.004(9) .
Nd2 O3 2.386(7) 2_345
Nd2 O16 2.405(10) .
Nd2 O9 2.439(7) .
Nd2 O15 2.461(6) .
Nd2 O17 2.499(12) .
Nd2 O12 2.525(7) .
Nd2 Cl1 2.527(7) .
Nd2 O14 2.592(6) .
Nd2 O13 2.815(6) .
Nd2 C57 3.065(10) .
C1 O1 1.355(10) .
C1 C6 1.402(12) .
C1 C2 1.418(13) .
C2 C3 1.401(12) .
C2 C28 1.502(13) 1_455
C3 C4 1.379(12) .
C3 H3 0.9400 .
C4 C5 1.384(12) .
C4 N1 1.432(10) .
C5 C6 1.399(11) .
C5 H5 0.9400 .
C6 C14 1.531(13) .
C7 C12 1.387(12) .
C7 C8 1.393(13) .
C7 N2 1.441(10) .
C8 C9 1.383(12) .
C8 H8 0.9400 .
C9 C10 1.392(12) .
C9 H9 0.9400 .
C10 C11 1.380(13) .
C10 H10 0.9400 .
C11 C12 1.381(11) .
C11 C13 1.498(12) .
C12 H12 0.9400 .
C13 O2 1.245(10) .
C13 O3 1.258(11) .
C14 C48 1.524(12) 2_355
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C15 O4 1.309(12) .
C15 C20 1.405(14) .
C15 C16 1.418(14) .
C16 C17 1.355(14) .
C16 C42 1.504(14) 2_355
C17 C18 1.403(15) .
C17 H17 0.9400 .
C18 N3 1.416(14) .
C18 C19 1.423(14) .
C19 C20 1.399(14) .
C19 H19 0.9400 .
C20 C28 1.515(13) .
C21 C22 1.373(16) .
C21 C26 1.392(18) .
C21 N4 1.440(15) .
C22 C23 1.363(15) .
C22 H22 0.9400 .
C23 C24 1.402(16) .
C23 C27 1.521(15) .
C24 C25 1.39(2) .
C24 H24 0.9400 .
C25 C26 1.44(2) .
C25 H25 0.9400 .
C26 H26 0.9400 .
C27 O6 1.240(12) .
C27 O5 1.258(13) .
C28 C2 1.502(13) 1_655
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C29 O7 1.361(11) .
C29 C30 1.394(14) .
C29 C34 1.420(13) .
C30 C31 1.372(12) .
C30 C56 1.507(13) 1_455
C31 C32 1.399(13) .
C31 H31 0.9400 .
C32 C33 1.389(13) .
C32 N5 1.403(11) .
C33 C34 1.412(13) .
C33 H33 0.9400 .
C34 C42 1.537(14) .
C35 C40 1.380(13) .
C35 C36 1.392(14) .
C35 N6 1.463(12) .
C36 C37 1.383(15) .
C36 H36 0.9400 .
C37 C38 1.358(15) .
C37 H37 0.9400 .
C38 C39 1.370(13) .
C38 H38 0.9400 .
C39 C40 1.396(12) .
C39 C41 1.528(12) .
C40 H40 0.9400 .
C41 O9 1.263(11) .
C41 O8 1.285(10) .
C42 C16 1.504(14) 2_345
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C43 O10 1.322(10) .
C43 C48 1.416(11) .
C43 C44 1.421(13) .
C44 C45 1.374(12) .
C44 C56 1.509(12) .
C45 C46 1.390(12) .
C45 H45 0.9400 .
C46 N7 1.399(12) .
C46 C47 1.410(14) .
C47 C48 1.372(13) .
C47 H47 0.9400 .
C48 C14 1.524(13) 2_345
C49 C50 1.378(14) .
C49 C54 1.392(12) .
C49 N8 1.464(12) .
C50 C51 1.405(14) .
C50 H50 0.9400 .
C51 C52 1.385(13) .
C51 H51 0.9400 .
C52 C53 1.376(13) .
C52 H52 0.9400 .
C53 C54 1.413(12) .
C53 C55 1.494(12) .
C54 H54 0.9400 .
C55 O12 1.260(11) .
C55 O11 1.277(10) .
C56 C30 1.507(13) 1_655
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C57 O13 1.227(11) .
C57 O14 1.275(12) .
C57 H57 0.9400 .
C58 O15 1.243(12) .
C58 N9 1.314(12) .
C58 H58 0.9400 .
C59 N9 1.441(14) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C59 H59C 0.9700 .
C60 N9 1.420(14) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C60 H60C 0.9700 .
C61 O16 1.183(16) .
C61 N10 1.314(19) .
C61 H61 0.9400 .
C62 N10 1.441(19) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C62 H62C 0.9700 .
C63 N10 1.43(2) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C63 H63C 0.9700 .
N1 N2 1.268(10) .
N3 N4 1.254(13) .
N5 N6 1.243(11) .
N7 N8 1.255(10) .
O1 H1 0.8300 .
O3 Nd2 2.386(7) 2_355
O4 H4 0.8300 .
O7 H7 0.8300 .
O10 H10A 0.8300 .
O13 Nd1 2.488(7) 2_345
O17 C64 1.37(2) .
O1W H1WA 0.8501 .
O1W H1WB 0.8499 .
N11 C64 1.33(2) .
N11 C65 1.44(2) .
N11 C66 1.45(2) .
C64 H64 0.9400 .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C65 H65C 0.9700 .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C66 H66C 0.9700 .
O18 C67 1.22(2) .
N12 C68 1.46(2) .
N12 C69 1.459(19) .
N12 C67 1.47(2) .
C67 H67 0.9400 .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C68 H68C 0.9700 .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C69 H69C 0.9700 .
O2W H2WA 0.8500 .
O2W H2WB 0.8501 .
O3W H3WA 0.8505 .
O3W H3WB 0.8500 .
O4W H4WA 0.8498 .
O4W H4WB 0.8502 .
N13 C70 1.197(18) .
C70 C71 1.536(19) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C71 H71C 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C54 H54 O15 0.94 2.58 3.469(13) 159.1
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C1 C2 C3 178.4(7) . .
C6 C1 C2 C3 -0.6(12) . .
O1 C1 C2 C28 -3.9(12) . 1_455
C6 C1 C2 C28 177.0(8) . 1_455
C1 C2 C3 C4 1.3(12) . .
C28 C2 C3 C4 -176.4(8) 1_455 .
C2 C3 C4 C5 0.2(13) . .
C2 C3 C4 N1 178.4(8) . .
C3 C4 C5 C6 -2.5(13) . .
N1 C4 C5 C6 179.2(7) . .
C4 C5 C6 C1 3.1(12) . .
C4 C5 C6 C14 -175.9(8) . .
O1 C1 C6 C5 179.5(7) . .
C2 C1 C6 C5 -1.6(12) . .
O1 C1 C6 C14 -1.5(12) . .
C2 C1 C6 C14 177.5(8) . .
C12 C7 C8 C9 -0.5(15) . .
N2 C7 C8 C9 -175.5(9) . .
C7 C8 C9 C10 1.5(16) . .
C8 C9 C10 C11 -2.3(16) . .
C9 C10 C11 C12 2.2(14) . .
C9 C10 C11 C13 178.6(9) . .
C10 C11 C12 C7 -1.2(13) . .
C13 C11 C12 C7 -177.6(8) . .
C8 C7 C12 C11 0.3(14) . .
N2 C7 C12 C11 175.1(8) . .
C10 C11 C13 O2 -10.6(13) . .
C12 C11 C13 O2 165.8(8) . .
C10 C11 C13 O3 168.6(9) . .
C12 C11 C13 O3 -15.0(13) . .
C5 C6 C14 C48 -99.3(9) . 2_355
C1 C6 C14 C48 81.7(10) . 2_355
O4 C15 C16 C17 178.4(10) . .
C20 C15 C16 C17 0.2(15) . .
O4 C15 C16 C42 -4.8(15) . 2_355
C20 C15 C16 C42 177.0(9) . 2_355
C15 C16 C17 C18 0.4(16) . .
C42 C16 C17 C18 -176.4(10) 2_355 .
C16 C17 C18 N3 177.5(10) . .
C16 C17 C18 C19 -1.5(16) . .
C17 C18 C19 C20 1.9(15) . .
N3 C18 C19 C20 -177.0(10) . .
C18 C19 C20 C15 -1.3(15) . .
C18 C19 C20 C28 176.3(9) . .
O4 C15 C20 C19 -178.0(10) . .
C16 C15 C20 C19 0.2(14) . .
O4 C15 C20 C28 4.5(14) . .
C16 C15 C20 C28 -177.3(9) . .
C26 C21 C22 C23 3(2) . .
N4 C21 C22 C23 -176.9(13) . .
C21 C22 C23 C24 -2(2) . .
C21 C22 C23 C27 178.2(12) . .
C22 C23 C24 C25 0(3) . .
C27 C23 C24 C25 179.6(17) . .
C23 C24 C25 C26 1(3) . .
C22 C21 C26 C25 -1(3) . .
N4 C21 C26 C25 178.3(17) . .
C24 C25 C26 C21 -1(3) . .
C22 C23 C27 O6 -154.2(11) . .
C24 C23 C27 O6 26.0(18) . .
C22 C23 C27 O5 28.1(16) . .
C24 C23 C27 O5 -151.6(13) . .
C22 C23 C27 Nd1 11(22) . .
C24 C23 C27 Nd1 -169(20) . .
O2 Nd1 C27 O6 -168.2(6) . .
O11 Nd1 C27 O6 26.3(7) . .
O14 Nd1 C27 O6 -88.3(6) . .
O8 Nd1 C27 O6 -71.7(8) . .
O13 Nd1 C27 O6 113.9(6) 2_355 .
O1W Nd1 C27 O6 111.7(7) . .
O5 Nd1 C27 O6 -176.9(11) . .
O12 Nd1 C27 O6 -22.3(6) . .
C55 Nd1 C27 O6 2.2(7) . .
O2 Nd1 C27 O5 8.7(6) . .
O11 Nd1 C27 O5 -156.8(6) . .
O14 Nd1 C27 O5 88.6(6) . .
O8 Nd1 C27 O5 105.2(7) . .
O13 Nd1 C27 O5 -69.1(8) 2_355 .
O1W Nd1 C27 O5 -71.4(6) . .
O6 Nd1 C27 O5 176.9(11) . .
O12 Nd1 C27 O5 154.6(6) . .
C55 Nd1 C27 O5 179.2(6) . .
O2 Nd1 C27 C23 26(21) . .
O11 Nd1 C27 C23 -139(21) . .
O14 Nd1 C27 C23 106(21) . .
O8 Nd1 C27 C23 123(21) . .
O13 Nd1 C27 C23 -51(21) 2_355 .
O1W Nd1 C27 C23 -54(21) . .
O5 Nd1 C27 C23 18(21) . .
O6 Nd1 C27 C23 -165(21) . .
O12 Nd1 C27 C23 172(21) . .
C55 Nd1 C27 C23 -163(21) . .
C19 C20 C28 C2 -81.7(11) . 1_655
C15 C20 C28 C2 95.8(10) . 1_655
O7 C29 C30 C31 179.9(8) . .
C34 C29 C30 C31 1.8(13) . .
O7 C29 C30 C56 -5.3(13) . 1_455
C34 C29 C30 C56 176.6(8) . 1_455
C29 C30 C31 C32 -1.3(13) . .
C56 C30 C31 C32 -176.1(8) 1_455 .
C30 C31 C32 C33 0.0(14) . .
C30 C31 C32 N5 179.2(8) . .
C31 C32 C33 C34 1.0(14) . .
N5 C32 C33 C34 -178.2(8) . .
C32 C33 C34 C29 -0.5(13) . .
C32 C33 C34 C42 176.5(8) . .
O7 C29 C34 C33 -179.1(7) . .
C30 C29 C34 C33 -0.9(13) . .
O7 C29 C34 C42 4.0(12) . .
C30 C29 C34 C42 -177.9(8) . .
C40 C35 C36 C37 -0.4(18) . .
N6 C35 C36 C37 -176.4(11) . .
C35 C36 C37 C38 1(2) . .
C36 C37 C38 C39 -2(2) . .
C37 C38 C39 C40 3.2(17) . .
C37 C38 C39 C41 -177.9(11) . .
C36 C35 C40 C39 1.6(16) . .
N6 C35 C40 C39 178.0(8) . .
C38 C39 C40 C35 -3.0(15) . .
C41 C39 C40 C35 178.1(9) . .
C38 C39 C41 O9 178.1(9) . .
C40 C39 C41 O9 -3.1(13) . .
C38 C39 C41 O8 -1.4(13) . .
C40 C39 C41 O8 177.4(8) . .
C33 C34 C42 C16 -90.3(10) . 2_345
C29 C34 C42 C16 86.5(11) . 2_345
O10 C43 C44 C45 179.7(8) . .
C48 C43 C44 C45 -0.5(13) . .
O10 C43 C44 C56 4.4(13) . .
C48 C43 C44 C56 -175.8(8) . .
C43 C44 C45 C46 -4.3(14) . .
C56 C44 C45 C46 171.0(8) . .
C44 C45 C46 N7 -172.9(8) . .
C44 C45 C46 C47 5.2(14) . .
C45 C46 C47 C48 -1.3(14) . .
N7 C46 C47 C48 176.5(9) . .
C46 C47 C48 C43 -3.4(14) . .
C46 C47 C48 C14 179.2(9) . 2_345
O10 C43 C48 C47 -176.0(8) . .
C44 C43 C48 C47 4.2(13) . .
O10 C43 C48 C14 1.5(13) . 2_345
C44 C43 C48 C14 -178.2(8) . 2_345
C54 C49 C50 C51 3.1(15) . .
N8 C49 C50 C51 -178.2(10) . .
C49 C50 C51 C52 -2.9(16) . .
C50 C51 C52 C53 1.3(17) . .
C51 C52 C53 C54 0.2(16) . .
C51 C52 C53 C55 179.7(10) . .
C50 C49 C54 C53 -1.5(14) . .
N8 C49 C54 C53 179.6(8) . .
C52 C53 C54 C49 -0.1(14) . .
C55 C53 C54 C49 -179.6(9) . .
C52 C53 C55 O12 170.8(10) . .
C54 C53 C55 O12 -9.7(15) . .
C52 C53 C55 O11 -7.4(14) . .
C54 C53 C55 O11 172.2(9) . .
C52 C53 C55 Nd1 24(3) . .
C54 C53 C55 Nd1 -157(2) . .
O2 Nd1 C55 O12 68.7(10) . .
O11 Nd1 C55 O12 172.5(10) . .
O14 Nd1 C55 O12 -8.5(6) . .
O8 Nd1 C55 O12 65.2(6) . .
O13 Nd1 C55 O12 132.1(6) 2_355 .
O1W Nd1 C55 O12 -158.5(5) . .
O5 Nd1 C55 O12 -82.4(6) . .
O6 Nd1 C55 O12 -81.9(6) . .
C27 Nd1 C55 O12 -82.9(6) . .
O2 Nd1 C55 O11 -103.8(9) . .
O14 Nd1 C55 O11 178.9(6) . .
O8 Nd1 C55 O11 -107.4(7) . .
O13 Nd1 C55 O11 -40.4(7) 2_355 .
O1W Nd1 C55 O11 29.0(7) . .
O5 Nd1 C55 O11 105.0(6) . .
O6 Nd1 C55 O11 105.6(7) . .
O12 Nd1 C55 O11 -172.5(10) . .
C27 Nd1 C55 O11 104.6(7) . .
O2 Nd1 C55 C53 -140(2) . .
O11 Nd1 C55 C53 -36(2) . .
O14 Nd1 C55 C53 143(3) . .
O8 Nd1 C55 C53 -144(3) . .
O13 Nd1 C55 C53 -77(3) 2_355 .
O1W Nd1 C55 C53 -7(3) . .
O5 Nd1 C55 C53 69(3) . .
O6 Nd1 C55 C53 69(3) . .
O12 Nd1 C55 C53 151(3) . .
C27 Nd1 C55 C53 68(3) . .
C45 C44 C56 C30 -84.6(11) . 1_655
C43 C44 C56 C30 90.6(10) . 1_655
O3 Nd2 C57 O13 -1.4(6) 2_345 .
O16 Nd2 C57 O13 76.1(6) . .
O9 Nd2 C57 O13 -81.1(6) . .
O15 Nd2 C57 O13 -77.5(7) . .
O17 Nd2 C57 O13 77.6(9) . .
O12 Nd2 C57 O13 -151.9(6) . .
Cl1 Nd2 C57 O13 141.9(6) . .
O14 Nd2 C57 O13 170.3(10) . .
O3 Nd2 C57 O14 -171.7(6) 2_345 .
O16 Nd2 C57 O14 -94.1(6) . .
O9 Nd2 C57 O14 108.6(6) . .
O15 Nd2 C57 O14 112.3(6) . .
O17 Nd2 C57 O14 -92.7(8) . .
O12 Nd2 C57 O14 37.8(6) . .
Cl1 Nd2 C57 O14 -28.4(6) . .
O13 Nd2 C57 O14 -170.3(10) . .
C3 C4 N1 N2 16.2(12) . .
C5 C4 N1 N2 -165.6(7) . .
C4 N1 N2 C7 -172.6(7) . .
C12 C7 N2 N1 31.7(12) . .
C8 C7 N2 N1 -153.3(9) . .
C17 C18 N3 N4 -176.3(11) . .
C19 C18 N3 N4 2.6(17) . .
C18 N3 N4 C21 175.1(11) . .
C22 C21 N4 N3 9(2) . .
C26 C21 N4 N3 -170.8(14) . .
C33 C32 N5 N6 -6.0(14) . .
C31 C32 N5 N6 174.9(8) . .
C32 N5 N6 C35 176.8(8) . .
C40 C35 N6 N5 -174.0(9) . .
C36 C35 N6 N5 2.3(14) . .
C45 C46 N7 N8 161.3(9) . .
C47 C46 N7 N8 -16.5(14) . .
C46 N7 N8 C49 -179.5(8) . .
C50 C49 N8 N7 -13.3(14) . .
C54 C49 N8 N7 165.5(8) . .
O15 C58 N9 C60 5.3(18) . .
O15 C58 N9 C59 -177.1(12) . .
O16 C61 N10 C63 -5(3) . .
O16 C61 N10 C62 178.8(17) . .
O3 C13 O2 Nd1 -40.2(15) . .
C11 C13 O2 Nd1 138.9(7) . .
O11 Nd1 O2 C13 60.8(11) . .
O14 Nd1 O2 C13 -159.2(10) . .
O8 Nd1 O2 C13 125.4(10) . .
O13 Nd1 O2 C13 54.7(9) 2_355 .
O1W Nd1 O2 C13 -14.3(9) . .
O5 Nd1 O2 C13 -82.9(9) . .
O6 Nd1 O2 C13 -93.0(10) . .
O12 Nd1 O2 C13 162.6(8) . .
C27 Nd1 O2 C13 -86.8(10) . .
C55 Nd1 O2 C13 122.0(10) . .
O2 C13 O3 Nd2 -44.0(17) . 2_355
C11 C13 O3 Nd2 136.8(8) . 2_355
O6 C27 O5 Nd1 3.2(11) . .
C23 C27 O5 Nd1 -179.3(8) . .
O2 Nd1 O5 C27 -171.1(6) . .
O11 Nd1 O5 C27 28.2(7) . .
O14 Nd1 O5 C27 -84.2(6) . .
O8 Nd1 O5 C27 -114.8(6) . .
O13 Nd1 O5 C27 133.3(6) 2_355 .
O1W Nd1 O5 C27 100.0(7) . .
O6 Nd1 O5 C27 -1.7(6) . .
O12 Nd1 O5 C27 -28.4(7) . .
C55 Nd1 O5 C27 -1.0(7) . .
O5 C27 O6 Nd1 -3.1(11) . .
C23 C27 O6 Nd1 179.4(9) . .
O2 Nd1 O6 C27 14.3(7) . .
O11 Nd1 O6 C27 -153.9(7) . .
O14 Nd1 O6 C27 84.6(6) . .
O8 Nd1 O6 C27 135.2(6) . .
O13 Nd1 O6 C27 -101.3(7) 2_355 .
O1W Nd1 O6 C27 -63.9(6) . .
O5 Nd1 O6 C27 1.7(6) . .
O12 Nd1 O6 C27 156.2(7) . .
C55 Nd1 O6 C27 -177.7(7) . .
O9 C41 O8 Nd1 -38.2(14) . .
C39 C41 O8 Nd1 141.3(7) . .
O2 Nd1 O8 C41 134.4(9) . .
O11 Nd1 O8 C41 -70.0(9) . .
O14 Nd1 O8 C41 49.7(9) . .
O13 Nd1 O8 C41 -150.5(9) 2_355 .
O1W Nd1 O8 C41 -151.7(8) . .
O5 Nd1 O8 C41 80.3(10) . .
O6 Nd1 O8 C41 -1.0(10) . .
O12 Nd1 O8 C41 -22.4(9) . .
C27 Nd1 O8 C41 33.2(11) . .
C55 Nd1 O8 C41 -46.8(9) . .
O8 C41 O9 Nd2 41.3(13) . .
C39 C41 O9 Nd2 -138.2(7) . .
O3 Nd2 O9 C41 -174.5(8) 2_345 .
O16 Nd2 O9 C41 -109.8(8) . .
O15 Nd2 O9 C41 105.6(8) . .
O17 Nd2 O9 C41 119.7(8) . .
O12 Nd2 O9 C41 20.6(7) . .
Cl1 Nd2 O9 C41 3.1(9) . .
O14 Nd2 O9 C41 -53.3(7) . .
O13 Nd2 O9 C41 -102.8(8) . .
C57 Nd2 O9 C41 -77.0(8) . .
O12 C55 O11 Nd1 -8.2(11) . .
C53 C55 O11 Nd1 170.0(7) . .
O2 Nd1 O11 C55 133.1(6) . .
O14 Nd1 O11 C55 -1.2(7) . .
O8 Nd1 O11 C55 68.5(6) . .
O13 Nd1 O11 C55 139.1(7) 2_355 .
O1W Nd1 O11 C55 -153.0(7) . .
O5 Nd1 O11 C55 -91.4(7) . .
O6 Nd1 O11 C55 -68.3(6) . .
O12 Nd1 O11 C55 4.1(6) . .
C27 Nd1 O11 C55 -79.4(7) . .
O11 C55 O12 Nd2 165(3) . .
C53 C55 O12 Nd2 -13(4) . .
Nd1 C55 O12 Nd2 159(4) . .
O11 C55 O12 Nd1 6.8(9) . .
C53 C55 O12 Nd1 -171.3(9) . .
O3 Nd2 O12 C55 95(4) 2_345 .
O16 Nd2 O12 C55 -98(4) . .
O9 Nd2 O12 C55 126(4) . .
O15 Nd2 O12 C55 52(4) . .
O17 Nd2 O12 C55 -13(4) . .
Cl1 Nd2 O12 C55 -67(4) . .
O14 Nd2 O12 C55 -153(4) . .
C57 Nd2 O12 C55 -169(4) . .
O3 Nd2 O12 Nd1 -107.4(4) 2_345 .
O16 Nd2 O12 Nd1 60.2(4) . .
O9 Nd2 O12 Nd1 -76.1(2) . .
O15 Nd2 O12 Nd1 -149.8(3) . .
O17 Nd2 O12 Nd1 145.5(3) . .
Cl1 Nd2 O12 Nd1 91.0(3) . .
O14 Nd2 O12 Nd1 4.7(2) . .
O13 Nd2 O12 Nd1 -22.3(3) . .
C57 Nd2 O12 Nd1 -10.7(3) . .
O2 Nd1 O12 C55 -147.7(6) . .
O11 Nd1 O12 C55 -4.1(6) . .
O14 Nd1 O12 C55 170.8(6) . .
O8 Nd1 O12 C55 -106.9(6) . .
O13 Nd1 O12 C55 -53.2(6) 2_355 .
O1W Nd1 O12 C55 28.0(7) . .
O5 Nd1 O12 C55 111.2(6) . .
O6 Nd1 O12 C55 89.4(6) . .
C27 Nd1 O12 C55 99.3(6) . .
O2 Nd1 O12 Nd2 36.4(5) . .
O11 Nd1 O12 Nd2 180.0(4) . .
O14 Nd1 O12 Nd2 -5.2(2) . .
O8 Nd1 O12 Nd2 77.2(3) . .
O13 Nd1 O12 Nd2 130.8(2) 2_355 .
O1W Nd1 O12 Nd2 -148.0(3) . .
O5 Nd1 O12 Nd2 -64.8(3) . .
O6 Nd1 O12 Nd2 -86.6(3) . .
C27 Nd1 O12 Nd2 -76.7(3) . .
C55 Nd1 O12 Nd2 -176.0(7) . .
O14 C57 O13 Nd1 -173.0(6) . 2_345
Nd2 C57 O13 Nd1 177.3(8) . 2_345
O14 C57 O13 Nd2 9.6(10) . .
O3 Nd2 O13 C57 178.5(6) 2_345 .
O16 Nd2 O13 C57 -97.0(7) . .
O9 Nd2 O13 C57 88.1(6) . .
O15 Nd2 O13 C57 123.4(6) . .
O17 Nd2 O13 C57 -132.3(7) . .
O12 Nd2 O13 C57 30.1(6) . .
Cl1 Nd2 O13 C57 -43.7(7) . .
O14 Nd2 O13 C57 -5.4(6) . .
O3 Nd2 O13 Nd1 1.4(4) 2_345 2_345
O16 Nd2 O13 Nd1 86.0(5) . 2_345
O9 Nd2 O13 Nd1 -88.9(4) . 2_345
O15 Nd2 O13 Nd1 -53.6(5) . 2_345
O17 Nd2 O13 Nd1 50.7(7) . 2_345
O12 Nd2 O13 Nd1 -146.9(4) . 2_345
Cl1 Nd2 O13 Nd1 139.3(4) . 2_345
O14 Nd2 O13 Nd1 177.6(6) . 2_345
C57 Nd2 O13 Nd1 -177.0(9) . 2_345
O13 C57 O14 Nd1 -139.7(8) . .
Nd2 C57 O14 Nd1 -129.1(6) . .
O13 C57 O14 Nd2 -10.6(11) . .
O2 Nd1 O14 C57 -29.5(6) . .
O11 Nd1 O14 C57 131.3(6) . .
O8 Nd1 O14 C57 56.3(6) . .
O13 Nd1 O14 C57 26.3(8) 2_355 .
O1W Nd1 O14 C57 -99.9(8) . .
O5 Nd1 O14 C57 -106.3(7) . .
O6 Nd1 O14 C57 -158.9(7) . .
O12 Nd1 O14 C57 127.0(7) . .
C27 Nd1 O14 C57 -132.8(7) . .
C55 Nd1 O14 C57 130.8(7) . .
O2 Nd1 O14 Nd2 -151.1(3) . .
O11 Nd1 O14 Nd2 9.7(4) . .
O8 Nd1 O14 Nd2 -65.3(3) . .
O13 Nd1 O14 Nd2 -95.3(4) 2_355 .
O1W Nd1 O14 Nd2 138.6(4) . .
O5 Nd1 O14 Nd2 132.1(3) . .
O6 Nd1 O14 Nd2 79.5(3) . .
O12 Nd1 O14 Nd2 5.4(2) . .
C27 Nd1 O14 Nd2 105.6(4) . .
C55 Nd1 O14 Nd2 9.2(3) . .
O3 Nd2 O14 C57 9.4(6) 2_345 .
O16 Nd2 O14 C57 80.4(6) . .
O9 Nd2 O14 C57 -63.7(6) . .
O15 Nd2 O14 C57 -96.8(6) . .
O17 Nd2 O14 C57 123.7(7) . .
O12 Nd2 O14 C57 -139.5(6) . .
Cl1 Nd2 O14 C57 151.6(6) . .
O13 Nd2 O14 C57 5.3(5) . .
O3 Nd2 O14 Nd1 142.9(3) 2_345 .
O16 Nd2 O14 Nd1 -146.1(4) . .
O9 Nd2 O14 Nd1 69.9(3) . .
O15 Nd2 O14 Nd1 36.7(5) . .
O17 Nd2 O14 Nd1 -102.8(5) . .
O12 Nd2 O14 Nd1 -6.0(3) . .
Cl1 Nd2 O14 Nd1 -74.9(3) . .
O13 Nd2 O14 Nd1 138.8(4) . .
C57 Nd2 O14 Nd1 133.5(7) . .
N9 C58 O15 Nd2 -167.0(8) . .
O3 Nd2 O15 C58 -6.4(9) 2_345 .
O16 Nd2 O15 C58 -62.7(11) . .
O9 Nd2 O15 C58 79.1(10) . .
O17 Nd2 O15 C58 -91.5(10) . .
O12 Nd2 O15 C58 153.6(10) . .
Cl1 Nd2 O15 C58 -146.6(9) . .
O14 Nd2 O15 C58 113.1(9) . .
O13 Nd2 O15 C58 45.5(11) . .
C57 Nd2 O15 C58 75.5(10) . .
N10 C61 O16 Nd2 179.2(13) . .
O3 Nd2 O16 C61 34(2) 2_345 .
O9 Nd2 O16 C61 -32(2) . .
O15 Nd2 O16 C61 90(2) . .
O17 Nd2 O16 C61 118(2) . .
O12 Nd2 O16 C61 -140(2) . .
Cl1 Nd2 O16 C61 -170(2) . .
O14 Nd2 O16 C61 -87(2) . .
O13 Nd2 O16 C61 -38(2) . .
C57 Nd2 O16 C61 -63(2) . .
O3 Nd2 O17 C64 -108.9(16) 2_345 .
O16 Nd2 O17 C64 170.3(17) . .
O9 Nd2 O17 C64 -42.8(18) . .
O15 Nd2 O17 C64 -28.6(16) . .
O12 Nd2 O17 C64 42.5(17) . .
Cl1 Nd2 O17 C64 96.2(16) . .
O14 Nd2 O17 C64 125.9(15) . .
O13 Nd2 O17 C64 -154.9(15) . .
C57 Nd2 O17 C64 168.9(14) . .
C65 N11 C64 O17 172.2(19) . .
C66 N11 C64 O17 -6(3) . .
Nd2 O17 C64 N11 -177.2(14) . .
C68 N12 C67 O18 3(3) . .
C69 N12 C67 O18 178(2) . .
