#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/56/4505604.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_4505604
loop_
_publ_author_name
'Thuéry, Pierre'
_publ_section_title
;
 Lanthanide Ion Complexes with 2-, 3-, or 4-Sulfobenzoate and
 Cucurbit[6]uril
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1632
_journal_paper_doi               10.1021/cg2016808
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C50 H73 N26 Nd2 O42.5 S2'
_chemical_formula_weight         2070.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.102(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.4539(8)
_cell_length_b                   17.1496(5)
_cell_length_c                   16.3153(5)
_cell_measurement_reflns_used    229818
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.29
_cell_volume                     7103.8(4)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and five ω scans with 2° steps (514 frames)'
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            229818
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.632
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light purple'
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             4188
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.848
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         21675
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0521P)²+5.0749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                17833
_reflns_number_total             21675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2016808_si_002.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C50 H73 N26 Nd2 O42.50 S2'
_cod_database_code               4505604
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.335443(5) 0.443884(8) 0.221776(8) 0.01860(4) Uani 1 1 d .
Nd2 Nd 0.130614(5) 0.518997(8) 0.240115(8) 0.01982(4) Uani 1 1 d .
S1 S 0.25650(2) 0.25696(4) 0.21744(4) 0.01966(12) Uani 1 1 d .
S2 S 0.24599(2) 0.75309(4) 0.23838(4) 0.02076(12) Uani 1 1 d .
O1 O 0.24312(7) 0.43281(11) 0.18648(12) 0.0248(4) Uani 1 1 d .
O2 O 0.15901(7) 0.42843(11) 0.13915(12) 0.0247(4) Uani 1 1 d .
O3 O 0.30281(7) 0.30519(11) 0.24417(11) 0.0232(4) Uani 1 1 d .
O4 O 0.26719(7) 0.17454(11) 0.22717(12) 0.0263(4) Uani 1 1 d .
O5 O 0.20947(7) 0.28108(11) 0.25634(11) 0.0227(4) Uani 1 1 d .
O6 O 0.29820(7) 0.53973(12) 0.31007(12) 0.0257(4) Uani 1 1 d .
O7 O 0.21510(7) 0.57397(11) 0.27324(12) 0.0249(4) Uani 1 1 d .
O8 O 0.28250(7) 0.70188(12) 0.19835(12) 0.0270(4) Uani 1 1 d .
O9 O 0.25951(7) 0.83495(11) 0.23300(13) 0.0276(4) Uani 1 1 d .
O10 O 0.19123(7) 0.73737(11) 0.20996(12) 0.0241(4) Uani 1 1 d .
O11 O 0.33986(7) 0.40724(11) 0.08129(11) 0.0225(4) Uani 1 1 d .
O12 O 0.48020(7) 0.29364(12) -0.17186(12) 0.0276(4) Uani 1 1 d .
O13 O 0.42181(7) 0.37083(11) 0.21768(11) 0.0225(4) Uani 1 1 d .
O14 O 0.57040(7) 0.24115(13) -0.03246(12) 0.0293(4) Uani 1 1 d .
O15 O 0.51922(7) 0.52866(11) 0.26925(12) 0.0243(4) Uani 1 1 d .
O16 O 0.64882(7) 0.40177(11) 0.01025(11) 0.0257(4) Uani 1 1 d .
O17 O 0.14007(8) 0.55269(11) 0.38959(12) 0.0266(4) Uani 1 1 d .
O18 O 0.04150(7) 0.70362(12) 0.66887(12) 0.0259(4) Uani 1 1 d .
O19 O 0.06262(7) 0.62034(11) 0.25769(12) 0.0247(4) Uani 1 1 d .
O20 O -0.05178(7) 0.78334(12) 0.53381(12) 0.0254(4) Uani 1 1 d .
O21 O -0.03970(7) 0.49065(11) 0.22114(12) 0.0254(4) Uani 1 1 d .
O22 O -0.13805(7) 0.63587(12) 0.50865(12) 0.0251(4) Uani 1 1 d .
O23 O 0.37321(8) 0.42245(12) 0.36388(12) 0.0275(4) Uani 1 1 d .
H23A H 0.3525 0.4333 0.4028 0.033 Uiso 1 1 d R
H23B H 0.4020 0.4515 0.3783 0.033 Uiso 1 1 d R
O24 O 0.40804(7) 0.53879(12) 0.22830(13) 0.0292(4) Uani 1 1 d .
H24A H 0.4420 0.5356 0.2311 0.035 Uiso 1 1 d R
H24B H 0.4013 0.5834 0.2084 0.035 Uiso 1 1 d R
O25 O 0.30910(7) 0.55611(11) 0.13413(12) 0.0250(4) Uani 1 1 d .
H25A H 0.2950 0.5960 0.1478 0.030 Uiso 1 1 d R
H25B H 0.3202 0.5622 0.0847 0.030 Uiso 1 1 d R
O26 O 0.16600(8) 0.40777(12) 0.32483(12) 0.0315(4) Uani 1 1 d .
H26A H 0.1827 0.3665 0.3073 0.038 Uiso 1 1 d R
H26B H 0.1539 0.4077 0.3672 0.038 Uiso 1 1 d R
O27 O 0.05638(8) 0.44602(14) 0.28492(15) 0.0389(5) Uani 1 1 d .
H27A H 0.0226 0.4642 0.2674 0.047 Uiso 1 1 d R
H27B H 0.0564 0.4276 0.3374 0.047 Uiso 1 1 d R
O28 O 0.05846(8) 0.50310(14) 0.12531(13) 0.0352(5) Uani 1 1 d .
H28A H 0.0671 0.4892 0.0821 0.042 Uiso 1 1 d R
H28B H 0.0268 0.5106 0.1278 0.042 Uiso 1 1 d R
O29 O 0.15323(7) 0.60772(11) 0.12845(12) 0.0270(4) Uani 1 1 d .
H29A H 0.1686 0.6456 0.1480 0.032 Uiso 1 1 d R
H29B H 0.1679 0.5887 0.0959 0.032 Uiso 1 1 d R
O30 O 0.20300(8) 0.55385(13) -0.00836(13) 0.0344(5) Uani 1 1 d .
O31 O 0.13013(9) 0.57910(16) -0.08037(15) 0.0432(6) Uani 1 1 d .
O32 O 0.18953(12) 0.50866(17) -0.13086(15) 0.0560(8) Uani 1 1 d .
O33 O 0.32295(14) 0.5094(2) 0.60847(18) 0.0824(12) Uani 1 1 d .
O34 O 0.38733(10) 0.44049(15) 0.56981(17) 0.0474(6) Uani 1 1 d .
O35 O 0.31369(9) 0.44671(14) 0.49355(15) 0.0393(5) Uani 1 1 d .
O36 O 0.39240(16) 0.6020(3) 0.4146(3) 0.1090(15) Uani 1 1 d .
H36A H 0.3734 0.6276 0.4532 0.131 Uiso 1 1 d R
H36B H 0.3638 0.5745 0.3891 0.131 Uiso 1 1 d R
O37 O 0.39046(8) 0.69615(12) 0.17629(13) 0.0302(4) Uani 1 1 d .
H37A H 0.3557 0.6987 0.1779 0.036 Uiso 1 1 d R
H37B H 0.3933 0.7156 0.1265 0.036 Uiso 1 1 d R
O38 O 0.45748(10) 0.42138(15) 0.04383(17) 0.0466(6) Uani 1 1 d .
H38A H 0.4588 0.4745 0.0579 0.056 Uiso 1 1 d R
H38B H 0.4853 0.4190 0.0176 0.056 Uiso 1 1 d R
O39 O 0.53839(9) 0.41046(14) -0.06861(16) 0.0427(6) Uani 1 1 d .
H39A H 0.5279 0.3712 -0.1075 0.051 Uiso 1 1 d R
H39B H 0.5750 0.3971 -0.0556 0.051 Uiso 1 1 d R
O40 O 0.47117(9) 0.49752(15) 0.41912(15) 0.0422(6) Uani 1 1 d .
H40A H 0.4552 0.5426 0.4320 0.051 Uiso 1 1 d R
H40B H 0.4909 0.5092 0.3826 0.051 Uiso 1 1 d R
O41 O 0.03618(9) 0.38105(15) 0.42614(15) 0.0422(6) Uani 1 1 d .
H41A H 0.0138 0.3415 0.4059 0.051 Uiso 1 1 d R
H41B H 0.0684 0.3597 0.4492 0.051 Uiso 1 1 d R
O42 O 0.05692(10) 0.45390(15) -0.03612(14) 0.0419(5) Uani 1 1 d .
H42A H 0.0823 0.4885 -0.0555 0.050 Uiso 1 1 d R
H42B H 0.0637 0.4010 -0.0555 0.050 Uiso 1 1 d R
O43 O 0.0157(4) 0.5603(5) 0.4378(5) 0.100(3) Uani 0.50 1 d PU
H43A H 0.0046 0.5832 0.4840 0.120 Uiso 0.50 1 d PR
H43B H -0.0174 0.5344 0.4206 0.120 Uiso 0.50 1 d PR
N1 N 0.34085(8) 0.38559(13) -0.05750(13) 0.0212(4) Uani 1 1 d .
N2 N 0.36861(8) 0.29164(13) 0.02804(13) 0.0208(4) Uani 1 1 d .
N3 N 0.42708(8) 0.24637(14) -0.07444(14) 0.0237(4) Uani 1 1 d .
N4 N 0.39413(8) 0.33359(13) -0.16423(14) 0.0226(4) Uani 1 1 d .
N5 N 0.43583(8) 0.26307(13) 0.13728(14) 0.0212(4) Uani 1 1 d .
N6 N 0.50491(8) 0.32055(13) 0.20171(13) 0.0205(4) Uani 1 1 d .
N7 N 0.56376(8) 0.26392(14) 0.10593(14) 0.0248(5) Uani 1 1 d .
N8 N 0.49424(8) 0.21834(14) 0.03298(14) 0.0234(4) Uani 1 1 d .
N9 N 0.56925(8) 0.42046(13) 0.24110(14) 0.0226(4) Uani 1 1 d .
N10 N 0.60308(8) 0.53739(13) 0.22440(14) 0.0220(4) Uani 1 1 d .
N11 N 0.65795(8) 0.48614(13) 0.12133(14) 0.0223(4) Uani 1 1 d .
N12 N 0.62563(8) 0.36779(13) 0.13958(14) 0.0226(4) Uani 1 1 d .
N13 N 0.15789(8) 0.57635(13) 0.52776(13) 0.0214(4) Uani 1 1 d .
N14 N 0.13483(8) 0.67608(13) 0.44569(13) 0.0221(4) Uani 1 1 d .
N15 N 0.08958(8) 0.73385(13) 0.55790(14) 0.0223(4) Uani 1 1 d .
N16 N 0.11751(8) 0.63782(13) 0.64134(13) 0.0212(4) Uani 1 1 d .
N17 N 0.06751(8) 0.72494(13) 0.34709(14) 0.0221(4) Uani 1 1 d .
N18 N -0.01058(8) 0.69099(13) 0.28818(13) 0.0203(4) Uani 1 1 d .
N19 N -0.05547(8) 0.76246(13) 0.39342(13) 0.0223(4) Uani 1 1 d .
N20 N 0.02229(8) 0.78506(13) 0.45961(13) 0.0219(4) Uani 1 1 d .
N21 N -0.08373(8) 0.60264(13) 0.25418(14) 0.0227(4) Uani 1 1 d .
N22 N -0.11511(8) 0.48818(13) 0.29210(14) 0.0222(4) Uani 1 1 d .
N23 N -0.16009(9) 0.54932(13) 0.40269(14) 0.0232(4) Uani 1 1 d .
N24 N -0.12164(8) 0.66132(13) 0.37345(14) 0.0232(4) Uani 1 1 d .
N25 N 0.17438(9) 0.54694(14) -0.07346(15) 0.0274(5) Uani 1 1 d .
N26 N 0.34156(13) 0.46517(18) 0.55819(17) 0.0417(7) Uani 1 1 d .
C1 C 0.20625(9) 0.40625(15) 0.13964(15) 0.0197(5) Uani 1 1 d .
C2 C 0.21901(9) 0.34213(15) 0.08116(16) 0.0200(5) Uani 1 1 d .
C3 C 0.24295(9) 0.27316(15) 0.11032(15) 0.0200(5) Uani 1 1 d .
C4 C 0.25384(10) 0.21365(16) 0.05534(17) 0.0234(5) Uani 1 1 d .
H4 H 0.2689 0.1672 0.0748 0.028 Uiso 1 1 calc R
C5 C 0.24213(10) 0.22422(17) -0.02834(17) 0.0251(5) Uani 1 1 d .
H5 H 0.2503 0.1853 -0.0651 0.030 Uiso 1 1 calc R
C6 C 0.21841(10) 0.29247(17) -0.05728(17) 0.0261(5) Uani 1 1 d .
H6 H 0.2105 0.2992 -0.1134 0.031 Uiso 1 1 calc R
C7 C 0.20636(10) 0.35109(16) -0.00263(17) 0.0242(5) Uani 1 1 d .
H7 H 0.1898 0.3964 -0.0222 0.029 Uiso 1 1 calc R
C8 C 0.25866(10) 0.58313(15) 0.31237(15) 0.0201(5) Uani 1 1 d .
C9 C 0.26308(9) 0.65165(15) 0.37110(16) 0.0199(5) Uani 1 1 d .
C10 C 0.25387(9) 0.72868(16) 0.34544(16) 0.0207(5) Uani 1 1 d .
C11 C 0.25383(9) 0.78863(16) 0.40250(17) 0.0225(5) Uani 1 1 d .
H11 H 0.2472 0.8396 0.3852 0.027 Uiso 1 1 calc R
C12 C 0.26377(10) 0.77221(16) 0.48579(17) 0.0245(5) Uani 1 1 d .
H12 H 0.2625 0.8119 0.5244 0.029 Uiso 1 1 calc R
C13 C 0.27551(10) 0.69646(17) 0.51120(17) 0.0256(5) Uani 1 1 d .
H13 H 0.2838 0.6859 0.5665 0.031 Uiso 1 1 calc R
C14 C 0.27493(10) 0.63662(16) 0.45388(16) 0.0235(5) Uani 1 1 d .
H14 H 0.2826 0.5859 0.4711 0.028 Uiso 1 1 calc R
C15 C 0.35005(9) 0.36564(15) 0.02277(16) 0.0196(5) Uani 1 1 d .
C16 C 0.35133(10) 0.32042(15) -0.11168(16) 0.0210(5) Uani 1 1 d .
H16 H 0.3193 0.3032 -0.1433 0.025 Uiso 1 1 calc R
C17 C 0.37330(10) 0.25645(16) -0.05183(16) 0.0218(5) Uani 1 1 d .
H17 H 0.3530 0.2080 -0.0582 0.026 Uiso 1 1 calc R
C18 C 0.43829(10) 0.29184(16) -0.13937(16) 0.0232(5) Uani 1 1 d .
C19 C 0.38218(9) 0.25209(15) 0.10499(16) 0.0211(5) Uani 1 1 d .
H19A H 0.3589 0.2704 0.1454 0.025 Uiso 1 1 calc R
H19B H 0.3759 0.1967 0.0972 0.025 Uiso 1 1 calc R
C20 C 0.46288(10) 0.18917(16) -0.03766(16) 0.0237(5) Uani 1 1 d .
H20A H 0.4862 0.1717 -0.0784 0.028 Uiso 1 1 calc R
H20B H 0.4428 0.1444 -0.0212 0.028 Uiso 1 1 calc R
C21 C 0.45177(10) 0.32359(15) 0.18773(15) 0.0199(5) Uani 1 1 d .
C22 C 0.47921(9) 0.21368(15) 0.11712(16) 0.0212(5) Uani 1 1 d .
H22 H 0.4735 0.1595 0.1334 0.025 Uiso 1 1 calc R
C23 C 0.52682(9) 0.24989(15) 0.16745(16) 0.0211(5) Uani 1 1 d .
H23 H 0.5413 0.2145 0.2105 0.025 Uiso 1 1 calc R
C24 C 0.54533(10) 0.24198(15) 0.02932(17) 0.0228(5) Uani 1 1 d .
C25 C 0.53279(10) 0.36263(16) 0.26856(16) 0.0223(5) Uani 1 1 d .
H25C H 0.5073 0.3884 0.3008 0.027 Uiso 1 1 calc R
H25D H 0.5521 0.3256 0.3041 0.027 Uiso 1 1 calc R
C26 C 0.61822(9) 0.28535(16) 0.12500(17) 0.0228(5) Uani 1 1 d .
H26C H 0.6317 0.2569 0.1734 0.027 Uiso 1 1 calc R
H26D H 0.6386 0.2698 0.0798 0.027 Uiso 1 1 calc R
C27 C 0.55964(10) 0.49836(16) 0.24657(16) 0.0214(5) Uani 1 1 d .
C28 C 0.62262(9) 0.40359(16) 0.21951(16) 0.0212(5) Uani 1 1 d .
H28 H 0.6427 0.3744 0.2628 0.025 Uiso 1 1 calc R
C29 C 0.64594(10) 0.48610(15) 0.20713(16) 0.0213(5) Uani 1 1 d .
H29 H 0.6774 0.4956 0.2441 0.026 Uiso 1 1 calc R
C30 C 0.64455(9) 0.41748(16) 0.08300(16) 0.0217(5) Uani 1 1 d .
C31 C 0.61000(10) 0.61982(16) 0.23788(16) 0.0230(5) Uani 1 1 d .
H31A H 0.6444 0.6285 0.2660 0.028 Uiso 1 1 calc R
H31B H 0.5838 0.6376 0.2739 0.028 Uiso 1 1 calc R
C32 C 0.68891(10) 0.54594(16) 0.08500(17) 0.0223(5) Uani 1 1 d .
H32A H 0.7053 0.5237 0.0385 0.027 Uiso 1 1 calc R
H32B H 0.7168 0.5620 0.1250 0.027 Uiso 1 1 calc R
C33 C 0.14355(9) 0.59736(16) 0.44846(16) 0.0220(5) Uani 1 1 d .
C34 C 0.15761(10) 0.64289(15) 0.58323(16) 0.0211(5) Uani 1 1 d .
H34 H 0.1925 0.6526 0.6106 0.025 Uiso 1 1 calc R
C35 C 0.13912(9) 0.71127(15) 0.52662(16) 0.0206(5) Uani 1 1 d .
H35 H 0.1645 0.7543 0.5298 0.025 Uiso 1 1 calc R
C36 C 0.07898(10) 0.69299(15) 0.62693(16) 0.0211(5) Uani 1 1 d .
C37 C 0.12292(9) 0.71926(16) 0.37063(16) 0.0218(5) Uani 1 1 d .
H37C H 0.1373 0.7714 0.3774 0.026 Uiso 1 1 calc R
H37D H 0.1403 0.6943 0.3266 0.026 Uiso 1 1 calc R
C38 C 0.05985(10) 0.80190(15) 0.52871(16) 0.0224(5) Uani 1 1 d .
H38C H 0.0842 0.8416 0.5124 0.027 Uiso 1 1 calc R
H38D H 0.0411 0.8229 0.5734 0.027 Uiso 1 1 calc R
C39 C 0.04174(10) 0.67378(15) 0.29442(16) 0.0207(5) Uani 1 1 d .
C40 C 0.03350(9) 0.78646(15) 0.37335(16) 0.0213(5) Uani 1 1 d .
H40 H 0.0459 0.8379 0.3572 0.026 Uiso 1 1 calc R
C41 C -0.02062(9) 0.76594(15) 0.32737(16) 0.0202(5) Uani 1 1 d .
H41 H -0.0317 0.8059 0.2868 0.024 Uiso 1 1 calc R
C42 C -0.03046(10) 0.77663(15) 0.46932(16) 0.0211(5) Uani 1 1 d .
C43 C -0.04660(10) 0.65806(16) 0.22430(16) 0.0222(5) Uani 1 1 d .
H43C H -0.0661 0.7002 0.1965 0.027 Uiso 1 1 calc R
H43D H -0.0262 0.6323 0.1841 0.027 Uiso 1 1 calc R
C44 C -0.11061(10) 0.74421(15) 0.38339(17) 0.0230(5) Uani 1 1 d .
H44A H -0.1261 0.7717 0.3356 0.028 Uiso 1 1 calc R
H44B H -0.1275 0.7631 0.4310 0.028 Uiso 1 1 calc R
C45 C -0.07565(10) 0.52365(16) 0.25333(16) 0.0220(5) Uani 1 1 d .
C46 C -0.13110(10) 0.62401(16) 0.29355(16) 0.0219(5) Uani 1 1 d .
H46 H -0.1555 0.6543 0.2568 0.026 Uiso 1 1 calc R
C47 C -0.15471(10) 0.54353(16) 0.31524(16) 0.0215(5) Uani 1 1 d .
H47 H -0.1887 0.5344 0.2848 0.026 Uiso 1 1 calc R
C48 C -0.13948(9) 0.61693(15) 0.43554(16) 0.0218(5) Uani 1 1 d .
C49 C -0.12539(10) 0.40542(16) 0.28288(16) 0.0235(5) Uani 1 1 d .
H49A H -0.1615 0.3982 0.2608 0.028 Uiso 1 1 calc R
H49B H -0.1024 0.3842 0.2434 0.028 Uiso 1 1 calc R
C50 C -0.18728(10) 0.49364(16) 0.45095(17) 0.0225(5) Uani 1 1 d .
H50A H -0.1964 0.5189 0.5012 0.027 Uiso 1 1 calc R
H50B H -0.2199 0.4790 0.4205 0.027 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'
S S 0.1246 0.1234 '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
O1 Nd1 O11 81.98(6) . .
O1 Nd1 O6 77.12(7) . .
O11 Nd1 O6 142.83(6) . .
O1 Nd1 O24 141.90(7) . .
O11 Nd1 O24 97.41(7) . .
O6 Nd1 O24 81.37(7) . .
O1 Nd1 O25 72.52(6) . .
O11 Nd1 O25 71.20(6) . .
O6 Nd1 O25 73.33(6) . .
O24 Nd1 O25 71.35(7) . .
O1 Nd1 O23 121.63(7) . .
O11 Nd1 O23 145.00(6) . .
O6 Nd1 O23 71.69(6) . .
O24 Nd1 O23 79.47(7) . .
O25 Nd1 O23 137.07(7) . .
O1 Nd1 O13 142.65(6) . .
O11 Nd1 O13 75.17(6) . .
O6 Nd1 O13 136.70(6) . .
O24 Nd1 O13 71.21(6) . .
O25 Nd1 O13 124.86(6) . .
O23 Nd1 O13 70.83(6) . .
O1 Nd1 O3 68.64(6) . .
O11 Nd1 O3 86.00(6) . .
O6 Nd1 O3 113.68(6) . .
O24 Nd1 O3 149.45(6) . .
O25 Nd1 O3 137.16(6) . .
O23 Nd1 O3 80.56(6) . .
O13 Nd1 O3 80.51(6) . .
O7 Nd2 O2 95.76(6) . .
O7 Nd2 O27 148.17(7) . .
O2 Nd2 O27 98.72(8) . .
O7 Nd2 O29 70.65(6) . .
O2 Nd2 O29 78.24(7) . .
O27 Nd2 O29 140.16(7) . .
O7 Nd2 O19 108.85(6) . .
O2 Nd2 O19 140.78(6) . .
O27 Nd2 O19 76.21(7) . .
O29 Nd2 O19 81.68(6) . .
O7 Nd2 O26 83.80(7) . .
O2 Nd2 O26 76.78(6) . .
O27 Nd2 O26 72.26(7) . .
O29 Nd2 O26 141.94(6) . .
O19 Nd2 O26 134.45(6) . .
O7 Nd2 O17 70.37(6) . .
O2 Nd2 O17 143.32(6) . .
O27 Nd2 O17 81.25(8) . .
O29 Nd2 O17 124.40(6) . .
O19 Nd2 O17 75.23(6) . .
O26 Nd2 O17 68.25(6) . .
O7 Nd2 O28 143.61(7) . .
O2 Nd2 O28 70.35(7) . .
O27 Nd2 O28 68.22(8) . .
O29 Nd2 O28 73.57(7) . .
O19 Nd2 O28 71.79(7) . .
O26 Nd2 O28 122.76(7) . .
O17 Nd2 O28 139.22(7) . .
O4 S1 O5 112.60(11) . .
O4 S1 O3 111.97(11) . .
O5 S1 O3 112.06(11) . .
O4 S1 C3 106.39(12) . .
O5 S1 C3 106.06(11) . .
O3 S1 C3 107.26(11) . .
O9 S2 O10 112.61(11) . .
O9 S2 O8 113.10(12) . .
O10 S2 O8 111.64(12) . .
O9 S2 C10 105.93(12) . .
O10 S2 C10 107.67(11) . .
O8 S2 C10 105.29(11) . .
C1 O1 Nd1 149.07(17) . .
C1 O2 Nd2 121.48(17) . .
S1 O3 Nd1 137.60(11) . .
C8 O6 Nd1 140.27(17) . .
C8 O7 Nd2 157.29(18) . .
C15 O11 Nd1 157.22(18) . .
C21 O13 Nd1 153.42(18) . .
C33 O17 Nd2 154.72(19) . .
C39 O19 Nd2 154.47(18) . .
Nd1 O23 H23A 115.8 . .
Nd1 O23 H23B 114.6 . .
H23A O23 H23B 102.3 . .
Nd1 O24 H24A 134.9 . .
Nd1 O24 H24B 116.9 . .
H24A O24 H24B 104.6 . .
Nd1 O25 H25A 127.4 . .
Nd1 O25 H25B 122.3 . .
H25A O25 H25B 109.2 . .
Nd2 O26 H26A 126.7 . .
Nd2 O26 H26B 110.2 . .
H26A O26 H26B 121.1 . .
Nd2 O27 H27A 117.0 . .
Nd2 O27 H27B 121.0 . .
H27A O27 H27B 109.7 . .
Nd2 O28 H28A 117.3 . .
Nd2 O28 H28B 127.4 . .
H28A O28 H28B 115.3 . .
Nd2 O29 H29A 109.5 . .
Nd2 O29 H29B 114.2 . .
H29A O29 H29B 112.2 . .
H36A O36 H36B 96.6 . .
H37A O37 H37B 99.0 . .
H38A O38 H38B 98.7 . .
H39A O39 H39B 101.4 . .
H40A O40 H40B 105.4 . .
H41A O41 H41B 110.4 . .
H42A O42 H42B 109.4 . .
H43A O43 H43B 97.0 . .
C15 N1 C32 123.5(2) . 3_665
C15 N1 C16 111.4(2) . .
C32 N1 C16 123.1(2) 3_665 .
C15 N2 C19 123.7(2) . .
C15 N2 C17 112.6(2) . .
C19 N2 C17 123.7(2) . .
C18 N3 C20 123.5(2) . .
C18 N3 C17 112.5(2) . .
C20 N3 C17 123.7(2) . .
C18 N4 C31 123.1(2) . 3_665
C18 N4 C16 112.2(2) . .
C31 N4 C16 124.5(2) 3_665 .
C21 N5 C19 123.5(2) . .
C21 N5 C22 112.5(2) . .
C19 N5 C22 124.0(2) . .
C21 N6 C25 122.4(2) . .
C21 N6 C23 111.8(2) . .
C25 N6 C23 121.4(2) . .
C24 N7 C23 113.3(2) . .
C24 N7 C26 122.1(2) . .
C23 N7 C26 123.7(2) . .
C24 N8 C20 122.8(2) . .
C24 N8 C22 111.9(2) . .
C20 N8 C22 124.5(2) . .
C27 N9 C25 121.9(2) . .
C27 N9 C28 112.7(2) . .
C25 N9 C28 124.5(2) . .
C27 N10 C31 122.3(2) . .
C27 N10 C29 113.0(2) . .
C31 N10 C29 122.8(2) . .
C30 N11 C32 123.3(2) . .
C30 N11 C29 112.2(2) . .
C32 N11 C29 123.6(2) . .
C30 N12 C26 123.1(2) . .
C30 N12 C28 112.8(2) . .
C26 N12 C28 123.3(2) . .
C33 N13 C50 123.1(2) . 3_566
C33 N13 C34 111.6(2) . .
C50 N13 C34 121.8(2) 3_566 .
C33 N14 C37 123.9(2) . .
C33 N14 C35 112.3(2) . .
C37 N14 C35 123.8(2) . .
C36 N15 C35 112.4(2) . .
C36 N15 C38 123.5(2) . .
C35 N15 C38 123.1(2) . .
C36 N16 C49 123.7(2) . 3_566
C36 N16 C34 112.1(2) . .
C49 N16 C34 122.1(2) 3_566 .
C39 N17 C37 122.9(2) . .
C39 N17 C40 112.6(2) . .
C37 N17 C40 124.4(2) . .
C39 N18 C43 122.2(2) . .
C39 N18 C41 111.0(2) . .
C43 N18 C41 122.2(2) . .
C42 N19 C44 121.8(2) . .
C42 N19 C41 113.3(2) . .
C44 N19 C41 124.8(2) . .
C42 N20 C38 121.8(2) . .
C42 N20 C40 112.0(2) . .
C38 N20 C40 125.7(2) . .
C45 N21 C43 122.9(2) . .
C45 N21 C46 112.6(2) . .
C43 N21 C46 124.4(2) . .
C45 N22 C49 121.4(2) . .
C45 N22 C47 112.1(2) . .
C49 N22 C47 122.9(2) . .
C48 N23 C50 122.2(2) . .
C48 N23 C47 112.6(2) . .
C50 N23 C47 125.1(2) . .
C48 N24 C44 122.1(2) . .
C48 N24 C46 112.0(2) . .
C44 N24 C46 123.2(2) . .
O32 N25 O30 120.2(3) . .
O32 N25 O31 119.8(3) . .
O30 N25 O31 120.0(2) . .
O33 N26 O34 120.5(3) . .
O33 N26 O35 119.1(3) . .
O34 N26 O35 120.3(3) . .
O1 C1 O2 124.5(2) . .
O1 C1 C2 117.8(2) . .
O2 C1 C2 117.7(2) . .
C7 C2 C3 119.5(2) . .
C7 C2 C1 119.8(2) . .
C3 C2 C1 120.7(2) . .
C2 C3 C4 120.0(2) . .
C2 C3 S1 121.03(19) . .
C4 C3 S1 118.8(2) . .
C5 C4 C3 119.8(3) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C6 C5 C4 120.2(2) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C7 120.2(3) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C2 C7 C6 120.2(3) . .
C2 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
O7 C8 O6 126.5(2) . .
O7 C8 C9 116.3(2) . .
O6 C8 C9 117.1(2) . .
C14 C9 C10 119.1(2) . .
C14 C9 C8 118.2(2) . .
C10 C9 C8 122.6(2) . .
C11 C10 C9 120.4(2) . .
C11 C10 S2 118.4(2) . .
C9 C10 S2 121.1(2) . .
C10 C11 C12 119.7(3) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C13 C12 C11 120.0(3) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 119.9(3) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C9 C14 C13 120.7(3) . .
C9 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
O11 C15 N2 125.7(2) . .
O11 C15 N1 124.7(2) . .
N2 C15 N1 109.4(2) . .
N4 C16 N1 114.6(2) . .
N4 C16 C17 103.3(2) . .
N1 C16 C17 103.5(2) . .
N4 C16 H16 111.6 . .
N1 C16 H16 111.6 . .
C17 C16 H16 111.6 . .
N2 C17 N3 114.7(2) . .
N2 C17 C16 102.9(2) . .
N3 C17 C16 103.2(2) . .
N2 C17 H17 111.8 . .
N3 C17 H17 111.8 . .
C16 C17 H17 111.8 . .
O12 C18 N3 126.0(3) . .
O12 C18 N4 125.5(3) . .
N3 C18 N4 108.5(2) . .
N5 C19 N2 114.7(2) . .
N5 C19 H19A 108.6 . .
N2 C19 H19A 108.6 . .
N5 C19 H19B 108.6 . .
N2 C19 H19B 108.6 . .
H19A C19 H19B 107.6 . .
N3 C20 N8 113.2(2) . .
N3 C20 H20A 108.9 . .
N8 C20 H20A 108.9 . .
N3 C20 H20B 108.9 . .
N8 C20 H20B 108.9 . .
H20A C20 H20B 107.8 . .
O13 C21 N6 126.5(2) . .
O13 C21 N5 124.7(2) . .
N6 C21 N5 108.7(2) . .
N5 C22 N8 116.0(2) . .
N5 C22 C23 103.1(2) . .
N8 C22 C23 103.32(19) . .
N5 C22 H22 111.3 . .
N8 C22 H22 111.3 . .
C23 C22 H22 111.3 . .
N7 C23 N6 114.4(2) . .
N7 C23 C22 102.9(2) . .
N6 C23 C22 103.30(19) . .
N7 C23 H23 111.9 . .
N6 C23 H23 111.9 . .
C22 C23 H23 111.9 . .
O14 C24 N7 126.3(2) . .
O14 C24 N8 125.6(3) . .
N7 C24 N8 108.0(2) . .
N9 C25 N6 113.4(2) . .
N9 C25 H25C 108.9 . .
N6 C25 H25C 108.9 . .
N9 C25 H25D 108.9 . .
N6 C25 H25D 108.9 . .
H25C C25 H25D 107.7 . .
N12 C26 N7 113.3(2) . .
N12 C26 H26C 108.9 . .
N7 C26 H26C 108.9 . .
N12 C26 H26D 108.9 . .
N7 C26 H26D 108.9 . .
H26C C26 H26D 107.7 . .
O15 C27 N9 126.2(2) . .
O15 C27 N10 125.6(3) . .
N9 C27 N10 108.1(2) . .
N12 C28 N9 114.3(2) . .
N12 C28 C29 102.9(2) . .
N9 C28 C29 102.8(2) . .
N12 C28 H28 112.0 . .
N9 C28 H28 112.0 . .
C29 C28 H28 112.0 . .
N10 C29 N11 113.7(2) . .
N10 C29 C28 103.21(19) . .
N11 C29 C28 103.5(2) . .
N10 C29 H29 111.9 . .
N11 C29 H29 111.9 . .
C28 C29 H29 111.9 . .
O16 C30 N11 126.5(2) . .
O16 C30 N12 125.1(3) . .
N11 C30 N12 108.4(2) . .
N10 C31 N4 114.6(2) . 3_665
N10 C31 H31A 108.6 . .
N4 C31 H31A 108.6 3_665 .
N10 C31 H31B 108.6 . .
N4 C31 H31B 108.6 3_665 .
H31A C31 H31B 107.6 . .
N11 C32 N1 114.4(2) . 3_665
N11 C32 H32A 108.7 . .
N1 C32 H32A 108.7 3_665 .
N11 C32 H32B 108.7 . .
N1 C32 H32B 108.7 3_665 .
H32A C32 H32B 107.6 . .
O17 C33 N14 126.0(2) . .
O17 C33 N13 125.1(3) . .
N14 C33 N13 108.8(2) . .
N16 C34 N13 113.3(2) . .
N16 C34 C35 103.81(19) . .
N13 C34 C35 103.8(2) . .
N16 C34 H34 111.8 . .
N13 C34 H34 111.8 . .
C35 C34 H34 111.8 . .
N15 C35 N14 115.0(2) . .
N15 C35 C34 103.2(2) . .
N14 C35 C34 103.2(2) . .
N15 C35 H35 111.6 . .
N14 C35 H35 111.6 . .
C34 C35 H35 111.6 . .
O18 C36 N15 126.1(2) . .
O18 C36 N16 125.6(2) . .
N15 C36 N16 108.3(2) . .
N17 C37 N14 113.8(2) . .
N17 C37 H37C 108.8 . .
N14 C37 H37C 108.8 . .
N17 C37 H37D 108.8 . .
N14 C37 H37D 108.8 . .
H37C C37 H37D 107.7 . .
N15 C38 N20 113.1(2) . .
N15 C38 H38C 109.0 . .
N20 C38 H38C 109.0 . .
N15 C38 H38D 109.0 . .
N20 C38 H38D 109.0 . .
H38C C38 H38D 107.8 . .
O19 C39 N18 125.2(2) . .
O19 C39 N17 125.4(2) . .
N18 C39 N17 109.4(2) . .
N17 C40 N20 115.9(2) . .
N17 C40 C41 102.7(2) . .
N20 C40 C41 103.52(19) . .
N17 C40 H40 111.4 . .
N20 C40 H40 111.4 . .
C41 C40 H40 111.4 . .
N19 C41 N18 115.1(2) . .
N19 C41 C40 102.6(2) . .
N18 C41 C40 103.41(19) . .
N19 C41 H41 111.7 . .
N18 C41 H41 111.7 . .
C40 C41 H41 111.7 . .
O20 C42 N20 126.0(2) . .
O20 C42 N19 125.9(2) . .
N20 C42 N19 108.0(2) . .
N21 C43 N18 114.0(2) . .
N21 C43 H43C 108.7 . .
N18 C43 H43C 108.7 . .
N21 C43 H43D 108.7 . .
N18 C43 H43D 108.7 . .
H43C C43 H43D 107.6 . .
N19 C44 N24 113.9(2) . .
N19 C44 H44A 108.8 . .
N24 C44 H44A 108.8 . .
N19 C44 H44B 108.8 . .
N24 C44 H44B 108.8 . .
H44A C44 H44B 107.7 . .
O21 C45 N22 126.0(3) . .
O21 C45 N21 125.3(2) . .
N22 C45 N21 108.6(2) . .
N21 C46 N24 114.6(2) . .
N21 C46 C47 102.9(2) . .
N24 C46 C47 103.2(2) . .
N21 C46 H46 111.8 . .
N24 C46 H46 111.8 . .
C47 C46 H46 111.8 . .
N23 C47 N22 114.7(2) . .
N23 C47 C46 103.2(2) . .
N22 C47 C46 103.53(19) . .
N23 C47 H47 111.6 . .
N22 C47 H47 111.6 . .
C46 C47 H47 111.6 . .
O22 C48 N23 125.9(2) . .
O22 C48 N24 125.4(2) . .
N23 C48 N24 108.6(2) . .
N16 C49 N22 113.7(2) 3_566 .
N16 C49 H49A 108.8 3_566 .
N22 C49 H49A 108.8 . .
N16 C49 H49B 108.8 3_566 .
N22 C49 H49B 108.8 . .
H49A C49 H49B 107.7 . .
N13 C50 N23 114.8(2) 3_566 .
N13 C50 H50A 108.6 3_566 .
N23 C50 H50A 108.6 . .
N13 C50 H50B 108.6 3_566 .
N23 C50 H50B 108.6 . .
H50A C50 H50B 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O1 2.3868(19) .
Nd1 O11 2.3871(18) .
Nd1 O6 2.4230(19) .
Nd1 O24 2.4590(19) .
Nd1 O25 2.4620(19) .
Nd1 O23 2.4731(19) .
Nd1 O13 2.5353(17) .
Nd1 O3 2.5543(19) .
Nd2 O7 2.3747(19) .
Nd2 O2 2.4122(19) .
Nd2 O27 2.422(2) .
Nd2 O29 2.4731(19) .
Nd2 O19 2.4837(18) .
Nd2 O26 2.486(2) .
Nd2 O17 2.5010(19) .
Nd2 O28 2.543(2) .
S1 O4 1.446(2) .
S1 O5 1.4543(18) .
S1 O3 1.4801(19) .
S1 C3 1.779(3) .
S2 O9 1.450(2) .
S2 O10 1.4621(19) .
S2 O8 1.4658(19) .
S2 C10 1.794(3) .
O1 C1 1.253(3) .
O2 C1 1.261(3) .
O6 C8 1.255(3) .
O7 C8 1.249(3) .
O11 C15 1.234(3) .
O12 C18 1.225(3) .
O13 C21 1.237(3) .
O14 C24 1.231(3) .
O15 C27 1.233(3) .
O16 C30 1.229(3) .
O17 C33 1.227(3) .
O18 C36 1.227(3) .
O19 C39 1.236(3) .
O20 C42 1.223(3) .
O21 C45 1.226(3) .
O22 C48 1.234(3) .
O23 H23A 0.8747 .
O23 H23B 0.9027 .
O24 H24A 0.8643 .
O24 H24B 0.8442 .
O25 H25A 0.8102 .
O25 H25B 0.8803 .
O26 H26A 0.8845 .
O26 H26B 0.7757 .
O27 H27A 0.9407 .
O27 H27B 0.9131 .
O28 H28A 0.7901 .
O28 H28B 0.8207 .
O29 H29A 0.8123 .
O29 H29B 0.7452 .
O30 N25 1.250(3) .
O31 N25 1.252(3) .
O32 N25 1.228(3) .
O33 N26 1.236(4) .
O34 N26 1.241(4) .
O35 N26 1.268(4) .
O36 H36A 0.9313 .
O36 H36B 0.9387 .
O37 H37A 0.8881 .
O37 H37B 0.8852 .
O38 H38A 0.9385 .
O38 H38B 0.8544 .
O39 H39A 0.9505 .
O39 H39B 0.9674 .
O40 H40A 0.9049 .
O40 H40B 0.8301 .
O41 H41A 0.9305 .
O41 H41B 0.9506 .
O42 H42A 0.9484 .
O42 H42B 0.9802 .
O43 H43A 0.9130 .
O43 H43B 0.9736 .
N1 C15 1.358(3) .
N1 C32 1.451(3) 3_665
N1 C16 1.461(3) .
N2 C15 1.355(3) .
N2 C19 1.447(3) .
N2 C17 1.449(3) .
N3 C18 1.362(3) .
N3 C20 1.440(3) .
N3 C17 1.453(3) .
N4 C18 1.369(3) .
N4 C31 1.441(3) 3_665
N4 C16 1.451(3) .
N5 C21 1.368(3) .
N5 C19 1.440(3) .
N5 C22 1.448(3) .
N6 C21 1.356(3) .
N6 C25 1.450(3) .
N6 C23 1.462(3) .
N7 C24 1.357(4) .
N7 C23 1.444(3) .
N7 C26 1.446(3) .
N8 C24 1.368(3) .
N8 C20 1.444(3) .
N8 C22 1.453(3) .
N9 C27 1.362(3) .
N9 C25 1.451(3) .
N9 C28 1.457(3) .
N10 C27 1.363(3) .
N10 C31 1.439(3) .
N10 C29 1.445(3) .
N11 C30 1.365(4) .
N11 C32 1.446(3) .
N11 C29 1.454(3) .
N12 C30 1.369(3) .
N12 C26 1.444(3) .
N12 C28 1.448(3) .
N13 C33 1.367(3) .
N13 C50 1.444(3) 3_566
N13 C34 1.457(3) .
N14 C33 1.368(4) .
N14 C37 1.445(3) .
N14 C35 1.449(3) .
N15 C36 1.370(3) .
N15 C35 1.447(3) .
N15 C38 1.453(3) .
N16 C36 1.371(3) .
N16 C49 1.443(3) 3_566
N16 C34 1.445(3) .
N17 C39 1.363(3) .
N17 C37 1.438(3) .
N17 C40 1.449(3) .
N18 C39 1.361(3) .
N18 C43 1.452(3) .
N18 C41 1.466(3) .
N19 C42 1.373(3) .
N19 C44 1.436(3) .
N19 C41 1.445(3) .
N20 C42 1.371(3) .
N20 C38 1.454(3) .
N20 C40 1.456(3) .
N21 C45 1.370(4) .
N21 C43 1.449(3) .
N21 C46 1.453(3) .
N22 C45 1.367(3) .
N22 C49 1.449(3) .
N22 C47 1.454(3) .
N23 C48 1.366(3) .
N23 C50 1.445(3) .
N23 C47 1.447(3) .
N24 C48 1.370(3) .
N24 C44 1.456(3) .
N24 C46 1.457(3) .
C1 C2 1.506(3) .
C2 C7 1.390(4) .
C2 C3 1.398(4) .
C3 C4 1.399(4) .
C4 C5 1.388(4) .
C4 H4 0.9300 .
C5 C6 1.384(4) .
C5 H5 0.9300 .
C6 C7 1.393(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.515(4) .
C9 C14 1.387(4) .
C9 C10 1.400(4) .
C10 C11 1.387(4) .
C11 C12 1.393(4) .
C11 H11 0.9300 .
C12 C13 1.390(4) .
C12 H12 0.9300 .
C13 C14 1.388(4) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C16 C17 1.546(4) .
C16 H16 0.9800 .
C17 H17 0.9800 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C22 C23 1.545(4) .
C22 H22 0.9800 .
C23 H23 0.9800 .
C25 H25C 0.9700 .
C25 H25D 0.9700 .
C26 H26C 0.9700 .
C26 H26D 0.9700 .
C28 C29 1.553(4) .
C28 H28 0.9800 .
C29 H29 0.9800 .
C31 N4 1.441(3) 3_665
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 N1 1.451(3) 3_665
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C34 C35 1.545(4) .
C34 H34 0.9800 .
C35 H35 0.9800 .
C37 H37C 0.9700 .
C37 H37D 0.9700 .
C38 H38C 0.9700 .
C38 H38D 0.9700 .
C40 C41 1.561(4) .
C40 H40 0.9800 .
C41 H41 0.9800 .
C43 H43C 0.9700 .
C43 H43D 0.9700 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C46 C47 1.556(4) .
C46 H46 0.9800 .
C47 H47 0.9800 .
C49 N16 1.443(3) 3_566
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 N13 1.444(3) 3_566
C50 H50A 0.9700 .
C50 H50B 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
_geom_hbond_site_symmetry_A
O23 H23A O35 0.87 1.85 2.721(3) 172.4 .
O23 H23B O40 0.90 2.00 2.892(3) 169.4 .
O24 H24A O15 0.86 2.02 2.866(3) 165.1 .
O24 H24B O37 0.84 2.02 2.854(3) 171.6 .
O25 H25A O8 0.81 2.03 2.812(3) 162.1 .
O25 H25B O16 0.88 1.89 2.753(3) 165.9 3_665
O26 H26A O5 0.88 1.84 2.715(3) 170.6 .
O26 H26B O22 0.78 2.22 2.954(3) 157.2 3_566
O27 H27A O21 0.94 1.77 2.699(3) 171.5 .
O27 H27B O41 0.91 1.76 2.643(3) 161.3 .
O28 H28A O42 0.79 2.02 2.763(3) 156.6 .
O29 H29A O10 0.81 1.94 2.732(3) 166.7 .
O29 H29B O30 0.75 2.07 2.801(3) 168.8 .
O36 H36B O6 0.94 2.12 3.035(5) 164.2 .
O37 H37A O8 0.89 1.92 2.799(3) 171.7 .
O37 H37B O14 0.89 1.99 2.827(3) 157.0 3_665
O38 H38B O39 0.85 2.02 2.861(3) 165.9 .
O38 H38A O39 0.94 1.98 2.913(4) 171.0 3_665
O39 H39A O12 0.95 2.04 2.948(3) 159.1 .
O39 H39B O16 0.97 2.10 3.010(3) 156.2 .
O40 H40B O15 0.83 2.06 2.861(3) 162.1 .
O40 H40A O36 0.90 1.90 2.686(5) 144.1 .
O41 H41A O18 0.93 1.96 2.825(3) 154.8 3_566
O41 H41B O22 0.95 1.86 2.747(3) 154.8 3_566
O42 H42B O20 0.98 2.08 2.928(3) 144.4 2_545
O42 H42A O31 0.95 2.03 2.966(4) 167.8 .
O43 H43A O41 0.91 1.95 2.847(8) 165.2 3_566
