#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:25:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179630 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/94/4509450.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_4509450
loop_
_publ_author_name
'Yan, Li'
'Yue, Qi'
'Jia, Qin-Xiang'
'Lemercier, Gilles'
'Gao, En-Qing'
_publ_section_title
;
 Lanthanide Metal−Organic Frameworks Based on Octahedral Secondary
 Building Units: Rare Net Topology and Luminescence
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2984
_journal_paper_doi               10.1021/cg9000736
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C63 H71 N7 Nd2 O27 S3'
_chemical_formula_weight         1742.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 99.1260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.3729(11)
_cell_length_b                   15.0162(5)
_cell_length_c                   30.3812(9)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.09
_cell_measurement_theta_min      2.21
_cell_volume                     15933.2(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            102134
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        2.5
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_T_max  0.8690
_exptl_absorpt_correction_T_min  0.6710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7056
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
The structure has a large volume fraction of solvent-accessible voids (34%
 of the unit cell volume) containing a number of residual electron density
 peaks attributable to lattice solvent molecules (water and DMF), which 
 were heavily disordered and could not be satisfactorily refined to
 a reasonable disorder model. Given that the refinement of the metal-organic
 coordination framework is essentially uninfluenced by the presence of the
 disordered solvent, the SQUEEZE routine in the PLATON software package
 [A.L. Spek, J. Appl. Crystallogr. 2003, 36, 7-13.] was applied to subtract
 the diffraction contribution from the solvent molecules.
;
_refine_diff_density_max         1.618
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         17297
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0567
_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)+(0.0790P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1493
_reflns_number_gt                11496
_reflns_number_total             17297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9000736sup4.cif
_cod_data_source_block           Nd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_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 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4509450
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.209147(8) 0.559649(19) 0.358951(10) 0.03128(10) Uani 1 1 d .
Nd2 Nd 0.084870(8) 0.525070(19) 0.343209(10) 0.03028(9) Uani 1 1 d .
S1 S 0.09396(5) 0.45755(14) 0.09185(6) 0.0570(5) Uani 1 1 d .
S2 S 0.20202(5) 1.03263(10) 0.34975(8) 0.0592(5) Uani 1 1 d .
S3 S 0.40078(5) 0.28058(13) 0.40169(6) 0.0526(4) Uani 1 1 d .
C1 C 0.13982(18) 0.5472(4) 0.2619(2) 0.0396(14) Uani 1 1 d .
C2 C 0.14458(18) 0.5463(4) 0.2137(2) 0.0444(15) Uani 1 1 d .
C3 C 0.11684(18) 0.5106(4) 0.1815(2) 0.0460(15) Uani 1 1 d .
H3A H 0.0940 0.4894 0.1890 0.055 Uiso 1 1 calc R
C4 C 0.17843(17) 0.5776(5) 0.2011(2) 0.0531(18) Uani 1 1 d .
H4A H 0.1977 0.5988 0.2230 0.064 Uiso 1 1 calc R
C5 C 0.12372(17) 0.5068(4) 0.1380(2) 0.0433(15) Uani 1 1 d .
C6 C 0.18427(18) 0.5781(5) 0.1578(2) 0.0584(19) Uani 1 1 d .
H6A H 0.2061 0.6039 0.1499 0.070 Uiso 1 1 calc R
C7 C 0.15662(18) 0.5388(4) 0.1254(2) 0.0456(15) Uani 1 1 d .
C8 C 0.15842(17) 0.5263(4) 0.0778(2) 0.0421(14) Uani 1 1 d .
C9 C 0.12619(17) 0.4854(4) 0.0545(2) 0.0433(15) Uani 1 1 d .
C10 C 0.18745(19) 0.5513(5) 0.0545(2) 0.0558(18) Uani 1 1 d .
H10A H 0.2090 0.5809 0.0688 0.067 Uiso 1 1 calc R
C11 C 0.12227(18) 0.4663(4) 0.0103(2) 0.0472(16) Uani 1 1 d .
H11A H 0.1002 0.4389 -0.0043 0.057 Uiso 1 1 calc R
C12 C 0.18373(18) 0.5315(4) 0.0098(2) 0.0485(16) Uani 1 1 d .
H12A H 0.2032 0.5475 -0.0058 0.058 Uiso 1 1 calc R
C13 C 0.15184(17) 0.4886(4) -0.01231(19) 0.0386(14) Uani 1 1 d .
C14 C 0.15003(18) 0.4666(4) -0.0613(2) 0.0380(14) Uani 1 1 d .
C15 C 0.13415(19) 0.7169(4) 0.3484(2) 0.0403(14) Uani 1 1 d .
C16 C 0.13276(17) 0.8170(3) 0.3466(2) 0.0392(14) Uani 1 1 d .
C17 C 0.0983(2) 0.8590(4) 0.3430(3) 0.059(2) Uani 1 1 d .
H17A H 0.0760 0.8256 0.3406 0.070 Uiso 1 1 calc R
C18 C 0.16653(17) 0.8640(3) 0.3494(2) 0.0407(14) Uani 1 1 d .
H18A H 0.1901 0.8354 0.3521 0.049 Uiso 1 1 calc R
C19 C 0.0964(2) 0.9528(4) 0.3429(3) 0.072(3) Uani 1 1 d .
H19A H 0.0728 0.9812 0.3408 0.087 Uiso 1 1 calc R
C20 C 0.16360(18) 0.9560(4) 0.3480(2) 0.0459(16) Uani 1 1 d .
C21 C 0.12935(17) 1.0019(4) 0.3457(2) 0.0485(17) Uani 1 1 d .
C22 C 0.13393(17) 1.0982(4) 0.3474(2) 0.0470(16) Uani 1 1 d .
C23 C 0.10615(19) 1.1634(4) 0.3467(3) 0.063(2) Uani 1 1 d .
H23A H 0.0805 1.1476 0.3444 0.076 Uiso 1 1 calc R
C24 C 0.17157(17) 1.1256(4) 0.3514(2) 0.0446(16) Uani 1 1 d .
C25 C 0.11673(19) 1.2519(4) 0.3494(3) 0.059(2) Uani 1 1 d .
H25A H 0.0980 1.2954 0.3493 0.071 Uiso 1 1 calc R
C26 C 0.18306(17) 1.2136(3) 0.3545(2) 0.0443(16) Uani 1 1 d .
H26A H 0.2088 1.2296 0.3580 0.053 Uiso 1 1 calc R
C27 C 0.15442(17) 1.2769(3) 0.3524(2) 0.0409(15) Uani 1 1 d .
C28 C 0.16475(17) 1.3745(3) 0.3537(2) 0.0397(15) Uani 1 1 d .
C29 C 0.27528(19) 0.4663(4) 0.3416(3) 0.0498(17) Uani 1 1 d .
C30 C 0.30834(18) 0.4072(4) 0.3339(2) 0.0505(17) Uani 1 1 d .
C31 C 0.33378(19) 0.3782(4) 0.3696(3) 0.0545(18) Uani 1 1 d .
H31A H 0.3308 0.3930 0.3986 0.065 Uiso 1 1 calc R
C32 C 0.31385(19) 0.3866(5) 0.2911(3) 0.063(2) Uani 1 1 d .
H32A H 0.2966 0.4077 0.2671 0.076 Uiso 1 1 calc R
C33 C 0.36417(17) 0.3260(4) 0.3614(2) 0.0455(15) Uani 1 1 d .
C34 C 0.3444(2) 0.3355(5) 0.2832(3) 0.066(2) Uani 1 1 d .
H34A H 0.3476 0.3217 0.2542 0.079 Uiso 1 1 calc R
C35 C 0.36981(17) 0.3054(4) 0.3185(2) 0.0477(16) Uani 1 1 d .
C36 C 0.40607(16) 0.2526(4) 0.3182(2) 0.0417(15) Uani 1 1 d .
C37 C 0.42553(17) 0.2358(4) 0.3603(2) 0.0416(14) Uani 1 1 d .
C38 C 0.42103(16) 0.2226(4) 0.2819(2) 0.0407(14) Uani 1 1 d .
H38A H 0.4080 0.2332 0.2533 0.049 Uiso 1 1 calc R
C39 C 0.45990(16) 0.1912(4) 0.3680(2) 0.0424(15) Uani 1 1 d .
H39A H 0.4728 0.1812 0.3967 0.051 Uiso 1 1 calc R
C40 C 0.45531(16) 0.1768(4) 0.2877(2) 0.0402(14) Uani 1 1 d .
H40A H 0.4655 0.1565 0.2631 0.048 Uiso 1 1 calc R
C41 C 0.47435(16) 0.1615(4) 0.3303(2) 0.0381(14) Uani 1 1 d .
C42 C 0.51242(16) 0.1118(4) 0.3369(2) 0.0358(13) Uani 1 1 d .
C43 C 0.0230(4) 0.3708(9) 0.4902(4) 0.170(4) Uani 1 1 d .
H43A H 0.0043 0.4173 0.4839 0.255 Uiso 1 1 calc R
H43B H 0.0392 0.3827 0.5180 0.255 Uiso 1 1 calc R
H43C H 0.0102 0.3148 0.4920 0.255 Uiso 1 1 calc R
C44 C 0.0412(2) 0.4171(5) 0.4210(3) 0.065(2) Uani 1 1 d .
H44A H 0.0226 0.4611 0.4201 0.078 Uiso 1 1 calc R
C45 C 0.0785(4) 0.3028(10) 0.4605(4) 0.170(4) Uani 1 1 d .
H45A H 0.0931 0.3094 0.4366 0.255 Uiso 1 1 calc R
H45B H 0.0687 0.2432 0.4604 0.255 Uiso 1 1 calc R
H45C H 0.0947 0.3142 0.4884 0.255 Uiso 1 1 calc R
C46 C 0.04492(19) 0.4107(4) 0.2524(3) 0.0500(17) Uani 1 1 d .
H46A H 0.0368 0.4673 0.2427 0.060 Uiso 1 1 calc R
C47 C 0.0261(4) 0.3580(8) 0.1749(4) 0.149(4) Uani 1 1 d .
H47A H 0.0170 0.4178 0.1694 0.223 Uiso 1 1 calc R
H47B H 0.0052 0.3170 0.1674 0.223 Uiso 1 1 calc R
H47C H 0.0454 0.3456 0.1568 0.223 Uiso 1 1 calc R
C48 C 0.0551(4) 0.2608(8) 0.2377(4) 0.149(4) Uani 1 1 d .
H48A H 0.0660 0.2635 0.2687 0.223 Uiso 1 1 calc R
H48B H 0.0741 0.2398 0.2208 0.223 Uiso 1 1 calc R
H48C H 0.0337 0.2207 0.2338 0.223 Uiso 1 1 calc R
C49 C 0.2561(3) 0.6993(7) 0.2956(3) 0.093(3) Uani 1 1 d .
H49A H 0.2568 0.6514 0.2763 0.111 Uiso 1 1 calc R
C50 C 0.2771(7) 0.8489(13) 0.3121(7) 0.275(5) Uani 1 1 d .
H50A H 0.2647 0.8384 0.3375 0.413 Uiso 1 1 calc R
H50B H 0.2651 0.8985 0.2954 0.413 Uiso 1 1 calc R
H50C H 0.3037 0.8619 0.3218 0.413 Uiso 1 1 calc R
C51 C 0.2891(7) 0.7694(13) 0.2451(7) 0.275(5) Uani 1 1 d .
H51A H 0.2825 0.7140 0.2301 0.413 Uiso 1 1 calc R
H51B H 0.3165 0.7746 0.2518 0.413 Uiso 1 1 calc R
H51C H 0.2790 0.8179 0.2262 0.413 Uiso 1 1 calc R
C52 C 0.2659(6) 0.6479(12) 0.4493(6) 0.275(5) Uani 1 1 d D
H52A H 0.2680 0.5935 0.4641 0.330 Uiso 1 1 calc R
C53 C 0.2837(6) 0.8052(11) 0.4470(7) 0.275(5) Uani 1 1 d D
H53A H 0.3002 0.8485 0.4634 0.413 Uiso 1 1 calc R
H53B H 0.2574 0.8221 0.4467 0.413 Uiso 1 1 calc RD
H53C H 0.2889 0.8022 0.4170 0.413 Uiso 1 1 calc R
C54 C 0.3116(5) 0.6971(13) 0.5159(6) 0.275(5) Uani 1 1 d D
H54A H 0.3163 0.7508 0.5330 0.413 Uiso 1 1 calc R
H54B H 0.3355 0.6685 0.5138 0.413 Uiso 1 1 calc R
H54C H 0.2959 0.6578 0.5302 0.413 Uiso 1 1 calc R
N1 N 0.0426(2) 0.3478(5) 0.2225(2) 0.084(2) Uani 1 1 d .
N2 N 0.0463(2) 0.3668(5) 0.4544(2) 0.086(2) Uani 1 1 d .
N3 N 0.2737(2) 0.7721(5) 0.2847(3) 0.094(2) Uani 1 1 d .
N4 N 0.2903(6) 0.7203(12) 0.4676(6) 0.275(5) Uani 1 1 d D
O1 O 0.10712(12) 0.5348(3) 0.27093(13) 0.0436(10) Uani 1 1 d .
O2 O 0.16913(13) 0.5620(3) 0.28921(15) 0.0542(12) Uani 1 1 d .
O3 O 0.05807(14) 0.5032(5) 0.08088(17) 0.0854(18) Uani 1 1 d .
O4 O 0.09225(18) 0.3635(4) 0.09763(17) 0.0885(19) Uani 1 1 d .
O5 O 0.11804(12) 0.4460(3) -0.08280(13) 0.0452(10) Uani 1 1 d .
O6 O 0.18109(12) 0.4701(3) -0.07577(14) 0.0476(11) Uani 1 1 d .
O7 O 0.10274(14) 0.6774(2) 0.33763(14) 0.0526(12) Uani 1 1 d .
O8 O 0.16609(13) 0.6830(3) 0.36199(16) 0.0549(12) Uani 1 1 d .
O9 O 0.21760(16) 1.0325(3) 0.3086(2) 0.090(2) Uani 1 1 d .
O10 O 0.22788(14) 1.0233(3) 0.3907(2) 0.0862(19) Uani 1 1 d .
O11 O 0.13822(12) 1.4299(2) 0.35100(15) 0.0488(11) Uani 1 1 d .
O12 O 0.19796(13) 1.3967(3) 0.35697(18) 0.0639(14) Uani 1 1 d .
O13 O 0.27351(12) 0.4908(3) 0.38066(17) 0.0575(12) Uani 1 1 d .
O14 O 0.25144(13) 0.4897(3) 0.30843(17) 0.0599(13) Uani 1 1 d .
O15 O 0.42254(14) 0.3491(4) 0.42617(17) 0.0773(16) Uani 1 1 d .
O16 O 0.38587(15) 0.2113(4) 0.42639(17) 0.0733(15) Uani 1 1 d .
O17 O 0.53142(12) 0.1047(3) 0.37516(15) 0.0546(12) Uani 1 1 d .
O18 O 0.52348(11) 0.0800(3) 0.30343(15) 0.0479(11) Uani 1 1 d .
O19 O 0.05901(14) 0.4128(3) 0.38909(17) 0.0617(13) Uani 1 1 d .
O20 O 0.05704(13) 0.4010(3) 0.29229(17) 0.0545(12) Uani 1 1 d .
O21 O 0.24446(17) 0.6546(4) 0.41777(19) 0.0818(17) Uani 1 1 d D
O22 O 0.24003(16) 0.6859(4) 0.3250(2) 0.0797(17) Uani 1 1 d .
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'
Nd Nd -0.1943 3.0179 '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'
N N 0.0061 0.0033 '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 O6 118.61(15) . 6_566
O2 Nd1 O8 74.31(16) . .
O6 Nd1 O8 76.37(15) 6_566 .
O2 Nd1 O21 143.81(18) . .
O6 Nd1 O21 74.74(18) 6_566 .
O8 Nd1 O21 77.20(18) . .
O2 Nd1 O12 85.51(17) . 1_545
O6 Nd1 O12 75.54(16) 6_566 1_545
O8 Nd1 O12 131.35(15) . 1_545
O21 Nd1 O12 130.48(19) . 1_545
O2 Nd1 O22 81.77(18) . .
O6 Nd1 O22 138.65(18) 6_566 .
O8 Nd1 O22 75.65(17) . .
O21 Nd1 O22 69.8(2) . .
O12 Nd1 O22 145.11(18) 1_545 .
O2 Nd1 O13 129.63(16) . .
O6 Nd1 O13 100.63(16) 6_566 .
O8 Nd1 O13 149.93(16) . .
O21 Nd1 O13 73.23(18) . .
O12 Nd1 O13 74.48(15) 1_545 .
O22 Nd1 O13 89.04(18) . .
O2 Nd1 O14 77.85(16) . .
O6 Nd1 O14 141.74(15) 6_566 .
O8 Nd1 O14 141.20(16) . .
O21 Nd1 O14 113.50(18) . .
O12 Nd1 O14 71.53(16) 1_545 .
O22 Nd1 O14 74.07(18) . .
O13 Nd1 O14 52.13(15) . .
O2 Nd1 C29 103.59(19) . .
O6 Nd1 C29 121.43(18) 6_566 .
O8 Nd1 C29 158.24(17) . .
O21 Nd1 C29 94.7(2) . .
O12 Nd1 C29 69.01(16) 1_545 .
O22 Nd1 C29 82.61(19) . .
O13 Nd1 C29 26.08(17) . .
O14 Nd1 C29 26.20(17) . .
O11 Nd2 O7 111.89(16) 1_545 .
O11 Nd2 O5 75.57(14) 1_545 6_566
O7 Nd2 O5 78.32(15) . 6_566
O11 Nd2 O1 76.10(14) 1_545 .
O7 Nd2 O1 75.69(15) . .
O5 Nd2 O1 130.40(14) 6_566 .
O11 Nd2 O18 152.60(14) 1_545 3_455
O7 Nd2 O18 82.34(15) . 3_455
O5 Nd2 O18 131.45(14) 6_566 3_455
O1 Nd2 O18 85.62(14) . 3_455
O11 Nd2 O19 83.72(16) 1_545 .
O7 Nd2 O19 145.63(16) . .
O5 Nd2 O19 76.35(15) 6_566 .
O1 Nd2 O19 138.68(15) . .
O18 Nd2 O19 97.47(16) 3_455 .
O11 Nd2 O20 80.87(15) 1_545 .
O7 Nd2 O20 138.35(15) . .
O5 Nd2 O20 142.44(15) 6_566 .
O1 Nd2 O20 69.15(15) . .
O18 Nd2 O20 73.56(14) 3_455 .
O19 Nd2 O20 72.32(16) . .
O11 Nd2 O17 151.34(15) 1_545 3_455
O7 Nd2 O17 78.39(16) . 3_455
O5 Nd2 O17 80.85(14) 6_566 3_455
O1 Nd2 O17 132.40(14) . 3_455
O18 Nd2 O17 51.66(14) 3_455 3_455
O19 Nd2 O17 74.99(16) . 3_455
O20 Nd2 O17 109.79(15) . 3_455
O11 Nd2 C42 169.38(15) 1_545 3_455
O7 Nd2 C42 78.63(16) . 3_455
O5 Nd2 C42 106.24(16) 6_566 3_455
O1 Nd2 C42 108.98(16) . 3_455
O18 Nd2 C42 25.69(15) 3_455 3_455
O19 Nd2 C42 86.56(17) . 3_455
O20 Nd2 C42 92.14(16) . 3_455
O17 Nd2 C42 25.99(15) 3_455 3_455
O4 S1 O3 116.7(4) . .
O4 S1 C5 110.3(3) . .
O3 S1 C5 112.1(3) . .
O4 S1 C9 110.8(3) . .
O3 S1 C9 111.8(3) . .
C5 S1 C9 92.6(3) . .
O10 S2 O9 118.3(4) . .
O10 S2 C24 111.2(3) . .
O9 S2 C24 110.1(3) . .
O10 S2 C20 110.2(3) . .
O9 S2 C20 111.6(3) . .
C24 S2 C20 92.6(3) . .
O15 S3 O16 117.7(4) . .
O15 S3 C33 111.0(3) . .
O16 S3 C33 110.6(3) . .
O15 S3 C37 111.0(3) . .
O16 S3 C37 111.1(3) . .
C33 S3 C37 92.6(3) . .
O2 C1 O1 126.0(6) . .
O2 C1 C2 116.3(6) . .
O1 C1 C2 117.7(6) . .
C3 C2 C4 118.8(6) . .
C3 C2 C1 121.2(6) . .
C4 C2 C1 119.9(6) . .
C2 C3 C5 118.7(6) . .
C2 C3 H3A 120.7 . .
C5 C3 H3A 120.7 . .
C6 C4 C2 122.4(6) . .
C6 C4 H4A 118.8 . .
C2 C4 H4A 118.8 . .
C7 C5 C3 122.6(6) . .
C7 C5 S1 110.4(5) . .
C3 C5 S1 126.9(5) . .
C4 C6 C7 118.6(6) . .
C4 C6 H6A 120.7 . .
C7 C6 H6A 120.7 . .
C5 C7 C6 118.7(6) . .
C5 C7 C8 113.7(6) . .
C6 C7 C8 127.6(6) . .
C9 C8 C10 118.2(6) . .
C9 C8 C7 113.5(5) . .
C10 C8 C7 128.3(6) . .
C11 C9 C8 123.0(6) . .
C11 C9 S1 127.2(5) . .
C8 C9 S1 109.6(4) . .
C12 C10 C8 118.9(6) . .
C12 C10 H10A 120.6 . .
C8 C10 H10A 120.6 . .
C9 C11 C13 118.3(6) . .
C9 C11 H11A 120.8 . .
C13 C11 H11A 120.8 . .
C10 C12 C13 121.7(6) . .
C10 C12 H12A 119.1 . .
C13 C12 H12A 119.1 . .
C12 C13 C11 119.8(6) . .
C12 C13 C14 119.0(5) . .
C11 C13 C14 121.2(6) . .
O6 C14 O5 126.8(6) . .
O6 C14 C13 115.8(5) . .
O5 C14 C13 117.4(5) . .
O8 C15 O7 127.6(5) . .
O8 C15 C16 116.3(6) . .
O7 C15 C16 116.1(5) . .
C17 C16 C18 121.5(5) . .
C17 C16 C15 119.4(6) . .
C18 C16 C15 119.1(5) . .
C16 C17 C19 120.5(6) . .
C16 C17 H17A 119.8 . .
C19 C17 H17A 119.8 . .
C16 C18 C20 116.7(5) . .
C16 C18 H18A 121.7 . .
C20 C18 H18A 121.7 . .
C21 C19 C17 119.7(6) . .
C21 C19 H19A 120.1 . .
C17 C19 H19A 120.1 . .
C18 C20 C21 123.9(6) . .
C18 C20 S2 126.3(5) . .
C21 C20 S2 109.8(4) . .
C19 C21 C20 117.6(5) . .
C19 C21 C22 128.7(5) . .
C20 C21 C22 113.6(5) . .
C24 C22 C23 117.6(5) . .
C24 C22 C21 113.6(5) . .
C23 C22 C21 128.8(6) . .
C25 C23 C22 119.6(6) . .
C25 C23 H23A 120.2 . .
C22 C23 H23A 120.2 . .
C22 C24 C26 124.1(5) . .
C22 C24 S2 110.2(4) . .
C26 C24 S2 125.7(5) . .
C27 C25 C23 121.2(5) . .
C27 C25 H25A 119.4 . .
C23 C25 H25A 119.4 . .
C24 C26 C27 116.6(5) . .
C24 C26 H26A 121.7 . .
C27 C26 H26A 121.7 . .
C25 C27 C26 120.8(5) . .
C25 C27 C28 119.7(5) . .
C26 C27 C28 119.5(5) . .
O12 C28 O11 122.2(5) . .
O12 C28 C27 119.8(5) . .
O11 C28 C27 118.0(5) . .
O13 C29 O14 123.3(6) . .
O13 C29 C30 118.3(6) . .
O14 C29 C30 118.4(7) . .
O13 C29 Nd1 60.9(3) . .
O14 C29 Nd1 62.9(3) . .
C30 C29 Nd1 173.6(5) . .
C31 C30 C32 120.2(6) . .
C31 C30 C29 119.4(6) . .
C32 C30 C29 120.3(6) . .
C30 C31 C33 118.0(7) . .
C30 C31 H31A 121.0 . .
C33 C31 H31A 121.0 . .
C34 C32 C30 121.4(7) . .
C34 C32 H32A 119.3 . .
C30 C32 H32A 119.3 . .
C31 C33 C35 121.9(6) . .
C31 C33 S3 126.6(5) . .
C35 C33 S3 111.5(4) . .
C35 C34 C32 119.1(7) . .
C35 C34 H34A 120.4 . .
C32 C34 H34A 120.4 . .
C34 C35 C33 119.4(6) . .
C34 C35 C36 128.8(6) . .
C33 C35 C36 111.8(5) . .
C38 C36 C37 119.1(5) . .
C38 C36 C35 127.8(6) . .
C37 C36 C35 113.1(5) . .
C36 C37 C39 123.2(6) . .
C36 C37 S3 111.0(4) . .
C39 C37 S3 125.8(5) . .
C36 C38 C40 120.2(6) . .
C36 C38 H38A 119.9 . .
C40 C38 H38A 119.9 . .
C37 C39 C41 116.2(6) . .
C37 C39 H39A 121.9 . .
C41 C39 H39A 121.9 . .
C41 C40 C38 119.4(5) . .
C41 C40 H40A 120.3 . .
C38 C40 H40A 120.3 . .
C40 C41 C39 121.9(5) . .
C40 C41 C42 119.7(5) . .
C39 C41 C42 118.4(5) . .
O18 C42 O17 122.3(5) . .
O18 C42 C41 117.7(5) . .
O17 C42 C41 119.9(5) . .
O18 C42 Nd2 58.9(3) . 3_545
O17 C42 Nd2 63.5(3) . 3_545
C41 C42 Nd2 175.6(4) . 3_545
N2 C43 H43A 109.5 . .
N2 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N2 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O19 C44 N2 125.2(8) . .
O19 C44 H44A 117.4 . .
N2 C44 H44A 117.4 . .
N2 C45 H45A 109.5 . .
N2 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
N2 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O20 C46 N1 125.1(7) . .
O20 C46 H46A 117.4 . .
N1 C46 H46A 117.4 . .
N1 C47 H47A 109.5 . .
N1 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N1 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N1 C48 H48A 109.5 . .
N1 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
N1 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O22 C49 N3 130.3(11) . .
O22 C49 H49A 114.8 . .
N3 C49 H49A 114.8 . .
N3 C50 H50A 109.5 . .
N3 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
N3 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N3 C51 H51A 109.5 . .
N3 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N3 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O21 C52 N4 122.8(16) . .
O21 C52 H52A 118.6 . .
N4 C52 H52A 118.6 . .
N4 C53 H53A 109.5 . .
N4 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
N4 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
N4 C54 H54A 109.5 . .
N4 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
N4 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C46 N1 C48 117.0(8) . .
C46 N1 C47 125.4(8) . .
C48 N1 C47 117.6(8) . .
C44 N2 C43 123.4(9) . .
C44 N2 C45 120.0(8) . .
C43 N2 C45 116.6(8) . .
C49 N3 C51 116.9(12) . .
C49 N3 C50 121.7(12) . .
C51 N3 C50 121.4(14) . .
C53 N4 C52 117.2(15) . .
C53 N4 C54 128.9(18) . .
C52 N4 C54 111.1(13) . .
C1 O1 Nd2 130.3(4) . .
C1 O2 Nd1 156.7(4) . .
C14 O5 Nd2 135.2(4) . 6_565
C14 O6 Nd1 142.0(4) . 6_565
C15 O7 Nd2 131.9(4) . .
C15 O8 Nd1 147.8(4) . .
C28 O11 Nd2 175.3(4) . 1_565
C28 O12 Nd1 115.0(4) . 1_565
C29 O13 Nd1 93.0(4) . .
C29 O14 Nd1 90.9(4) . .
C42 O17 Nd2 90.5(3) . 3_545
C42 O18 Nd2 95.4(4) . 3_545
C44 O19 Nd2 133.6(5) . .
C46 O20 Nd2 124.0(4) . .
C52 O21 Nd1 139.4(11) . .
C49 O22 Nd1 139.2(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O2 2.354(4) .
Nd1 O6 2.396(4) 6_566
Nd1 O8 2.409(4) .
Nd1 O21 2.465(5) .
Nd1 O12 2.479(5) 1_545
Nd1 O22 2.492(5) .
Nd1 O13 2.492(4) .
Nd1 O14 2.535(4) .
Nd1 C29 2.847(6) .
Nd2 O11 2.349(4) 1_545
Nd2 O7 2.387(4) .
Nd2 O5 2.405(4) 6_566
Nd2 O1 2.452(4) .
Nd2 O18 2.454(4) 3_455
Nd2 O19 2.455(4) .
Nd2 O20 2.520(4) .
Nd2 O17 2.555(4) 3_455
Nd2 C42 2.854(5) 3_455
S1 O4 1.425(6) .
S1 O3 1.435(6) .
S1 C5 1.776(6) .
S1 C9 1.781(6) .
S2 O10 1.428(6) .
S2 O9 1.444(6) .
S2 C24 1.769(6) .
S2 C20 1.775(6) .
S3 O15 1.422(5) .
S3 O16 1.431(5) .
S3 C33 1.771(6) .
S3 C37 1.775(6) .
C1 O2 1.240(7) .
C1 O1 1.244(7) .
C1 C2 1.502(8) .
C2 C3 1.379(8) .
C2 C4 1.396(9) .
C3 C5 1.383(8) .
C3 H3A 0.9300 .
C4 C6 1.362(9) .
C4 H4A 0.9300 .
C5 C7 1.369(8) .
C6 C7 1.403(9) .
C6 H6A 0.9300 .
C7 C8 1.469(8) .
C8 C9 1.387(8) .
C8 C10 1.389(9) .
C9 C11 1.358(8) .
C10 C12 1.374(9) .
C10 H10A 0.9300 .
C11 C13 1.381(8) .
C11 H11A 0.9300 .
C12 C13 1.378(8) .
C12 H12A 0.9300 .
C13 C14 1.515(8) .
C14 O6 1.248(7) .
C14 O5 1.253(7) .
C15 O8 1.248(7) .
C15 O7 1.256(7) .
C15 C16 1.504(7) .
C16 C17 1.360(8) .
C16 C18 1.379(8) .
C17 C19 1.410(8) .
C17 H17A 0.9300 .
C18 C20 1.386(7) .
C18 H18A 0.9300 .
C19 C21 1.372(9) .
C19 H19A 0.9300 .
C20 C21 1.386(8) .
C21 C22 1.455(8) .
C22 C24 1.380(8) .
C22 C23 1.384(8) .
C23 C25 1.380(9) .
C23 H23A 0.9300 .
C24 C26 1.382(8) .
C25 C27 1.374(8) .
C25 H25A 0.9300 .
C26 C27 1.382(7) .
C26 H26A 0.9300 .
C27 C28 1.510(7) .
C28 O12 1.210(7) .
C28 O11 1.247(6) .
C29 O13 1.254(8) .
C29 O14 1.257(8) .
C29 C30 1.515(9) .
C30 C31 1.367(9) .
C30 C32 1.380(9) .
C31 C33 1.385(8) .
C31 H31A 0.9300 .
C32 C34 1.376(9) .
C32 H32A 0.9300 .
C33 C35 1.385(8) .
C34 C35 1.362(9) .
C34 H34A 0.9300 .
C35 C36 1.509(7) .
C36 C38 1.373(8) .
C36 C37 1.375(8) .
C37 C39 1.375(8) .
C38 C40 1.381(7) .
C38 H38A 0.9300 .
C39 C41 1.401(8) .
C39 H39A 0.9300 .
C40 C41 1.379(8) .
C40 H40A 0.9300 .
C41 C42 1.525(7) .
C42 O18 1.243(7) .
C42 O17 1.251(7) .
C42 Nd2 2.854(5) 3_545
C43 N2 1.465(13) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 O19 1.237(8) .
C44 N2 1.256(9) .
C44 H44A 0.9300 .
C45 N2 1.479(14) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 O20 1.229(8) .
C46 N1 1.303(9) .
C46 H46A 0.9300 .
C47 N1 1.480(12) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 N1 1.433(12) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 O22 1.151(10) .
C49 N3 1.326(11) .
C49 H49A 0.9300 .
C50 N3 1.415(17) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 N3 1.40(2) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 O21 1.128(14) .
C52 N4 1.444(15) .
C52 H52A 0.9300 .
C53 N4 1.423(15) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 N4 1.576(15) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
O5 Nd2 2.405(4) 6_565
O6 Nd1 2.396(4) 6_565
O11 Nd2 2.349(4) 1_565
O12 Nd1 2.479(5) 1_565
O17 Nd2 2.555(4) 3_545
O18 Nd2 2.454(4) 3_545
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 0.005 -0.011 5419 1249 ' '
