#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:25:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179630 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/94/4509447.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_4509447
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 Gd2 N7 O27 S3'
_chemical_formula_weight         1768.95
_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                 97.9730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.0016(12)
_cell_length_b                   14.8987(5)
_cell_length_c                   30.0846(10)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.38
_cell_measurement_theta_min      2.23
_cell_volume                     15536.8(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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0845
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            101720
_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    1.853
_exptl_absorpt_correction_T_max  0.8364
_exptl_absorpt_correction_T_min  0.6064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7120
_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 (33%
 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         1.300
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         16834
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0404
_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)+(0.0425P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                12210
_reflns_number_total             16834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9000736sup1.cif
_cod_data_source_block           Gd
_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.

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               4509447
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
Gd1 Gd 0.208643(6) 0.570723(13) 0.356642(7) 0.02442(6) Uani 1 1 d .
Gd2 Gd 0.085835(6) 0.532020(13) 0.343122(7) 0.02459(6) Uani 1 1 d .
S1 S 0.09311(4) 0.46852(11) 0.09157(4) 0.0560(4) Uani 1 1 d .
S2 S 0.20286(4) 1.04039(8) 0.35191(6) 0.0522(4) Uani 1 1 d .
S3 S 0.40340(4) 0.30325(11) 0.40200(4) 0.0549(4) Uani 1 1 d .
C1 C 0.14058(15) 0.5589(3) 0.26138(15) 0.0365(11) Uani 1 1 d .
C2 C 0.14470(13) 0.5601(3) 0.21218(14) 0.0359(11) Uani 1 1 d .
C3 C 0.11609(13) 0.5216(3) 0.18095(15) 0.0393(11) Uani 1 1 d .
H3A H 0.0937 0.4977 0.1897 0.047 Uiso 1 1 calc R
C4 C 0.17717(14) 0.5971(4) 0.19780(16) 0.0540(15) Uani 1 1 d .
H4A H 0.1961 0.6223 0.2188 0.065 Uiso 1 1 calc R
C5 C 0.12240(13) 0.5205(3) 0.13633(15) 0.0390(11) Uani 1 1 d .
C6 C 0.18209(15) 0.5975(4) 0.15294(16) 0.0566(16) Uani 1 1 d .
H6A H 0.2038 0.6242 0.1440 0.068 Uiso 1 1 calc R
C7 C 0.15486(13) 0.5583(3) 0.12177(15) 0.0374(11) Uani 1 1 d .
C8 C 0.15636(13) 0.5438(3) 0.07371(14) 0.0362(11) Uani 1 1 d .
C9 C 0.12481(14) 0.4962(3) 0.05277(15) 0.0404(11) Uani 1 1 d .
C10 C 0.18517(14) 0.5688(4) 0.04907(16) 0.0489(13) Uani 1 1 d .
H10A H 0.2061 0.6026 0.0620 0.059 Uiso 1 1 calc R
C11 C 0.12135(14) 0.4713(3) 0.00859(15) 0.0413(12) Uani 1 1 d .
H11A H 0.0996 0.4407 -0.0049 0.050 Uiso 1 1 calc R
C12 C 0.18200(14) 0.5425(3) 0.00499(16) 0.0456(13) Uani 1 1 d .
H12A H 0.2014 0.5586 -0.0117 0.055 Uiso 1 1 calc R
C13 C 0.15100(13) 0.4930(3) -0.01548(14) 0.0332(10) Uani 1 1 d .
C14 C 0.15031(14) 0.4631(3) -0.06332(14) 0.0335(10) Uani 1 1 d .
C15 C 0.13270(14) 0.7237(3) 0.34864(15) 0.0323(10) Uani 1 1 d .
C16 C 0.13212(14) 0.8247(3) 0.34871(16) 0.0365(11) Uani 1 1 d .
C17 C 0.09780(15) 0.8698(3) 0.3473(2) 0.0616(17) Uani 1 1 d .
H17A H 0.0750 0.8371 0.3453 0.074 Uiso 1 1 calc R
C18 C 0.16609(14) 0.8724(3) 0.35072(16) 0.0403(12) Uani 1 1 d .
H18A H 0.1897 0.8432 0.3517 0.048 Uiso 1 1 calc R
C19 C 0.09598(17) 0.9616(4) 0.3487(3) 0.086(2) Uani 1 1 d .
H19A H 0.0725 0.9909 0.3485 0.103 Uiso 1 1 calc R
C20 C 0.16394(14) 0.9638(3) 0.35129(17) 0.0415(12) Uani 1 1 d .
C21 C 0.12994(15) 1.0095(3) 0.3506(2) 0.0525(14) Uani 1 1 d .
C22 C 0.13475(14) 1.1089(3) 0.35321(19) 0.0495(14) Uani 1 1 d .
C23 C 0.10731(16) 1.1736(3) 0.3532(3) 0.077(2) Uani 1 1 d .
H23A H 0.0815 1.1579 0.3526 0.092 Uiso 1 1 calc R
C24 C 0.17295(14) 1.1344(3) 0.35461(17) 0.0428(12) Uani 1 1 d .
C25 C 0.11792(16) 1.2616(3) 0.3540(2) 0.0657(18) Uani 1 1 d .
H25A H 0.0990 1.3055 0.3539 0.079 Uiso 1 1 calc R
C26 C 0.18444(14) 1.2233(3) 0.35644(16) 0.0403(12) Uani 1 1 d .
H26A H 0.2104 1.2389 0.3586 0.048 Uiso 1 1 calc R
C27 C 0.15616(13) 1.2877(3) 0.35494(16) 0.0372(11) Uani 1 1 d .
C28 C 0.16627(14) 1.3861(3) 0.35355(15) 0.0334(10) Uani 1 1 d .
C29 C 0.27592(14) 0.4821(3) 0.33962(18) 0.0412(12) Uani 1 1 d .
C30 C 0.31000(14) 0.4253(3) 0.33268(17) 0.0433(12) Uani 1 1 d .
C31 C 0.33567(14) 0.3968(3) 0.36905(17) 0.0454(13) Uani 1 1 d .
H31A H 0.3322 0.4123 0.3982 0.055 Uiso 1 1 calc R
C32 C 0.31566(14) 0.4006(4) 0.29001(18) 0.0536(14) Uani 1 1 d .
H32A H 0.2980 0.4194 0.2658 0.064 Uiso 1 1 calc R
C33 C 0.36628(13) 0.3453(3) 0.36109(16) 0.0438(12) Uani 1 1 d .
C34 C 0.34706(15) 0.3484(4) 0.28207(17) 0.0524(14) Uani 1 1 d .
H34A H 0.3506 0.3326 0.2530 0.063 Uiso 1 1 calc R
C35 C 0.37278(14) 0.3206(3) 0.31847(16) 0.0418(12) Uani 1 1 d .
C36 C 0.40838(13) 0.2671(3) 0.31840(15) 0.0366(11) Uani 1 1 d .
C37 C 0.42821(14) 0.2522(3) 0.36112(16) 0.0411(12) Uani 1 1 d .
C38 C 0.42340(13) 0.2315(3) 0.28155(16) 0.0399(11) Uani 1 1 d .
H38A H 0.4108 0.2401 0.2526 0.048 Uiso 1 1 calc R
C39 C 0.46179(13) 0.2058(3) 0.36873(16) 0.0417(12) Uani 1 1 d .
H39A H 0.4744 0.1978 0.3978 0.050 Uiso 1 1 calc R
C40 C 0.45722(13) 0.1833(3) 0.28891(15) 0.0364(11) Uani 1 1 d .
H40A H 0.4672 0.1587 0.2645 0.044 Uiso 1 1 calc R
C41 C 0.47697(12) 0.1705(3) 0.33205(15) 0.0343(10) Uani 1 1 d .
C42 C 0.51385(13) 0.1192(3) 0.33827(15) 0.0331(10) Uani 1 1 d .
C43 C 0.0161(3) 0.3695(7) 0.4857(3) 0.140(4) Uani 1 1 d .
H43A H -0.0026 0.4164 0.4792 0.210 Uiso 1 1 calc R
H43B H 0.0309 0.3799 0.5146 0.210 Uiso 1 1 calc R
H43C H 0.0032 0.3127 0.4858 0.210 Uiso 1 1 calc R
C44 C 0.03915(17) 0.4245(4) 0.41930(18) 0.0566(15) Uani 1 1 d .
H44A H 0.0206 0.4694 0.4188 0.068 Uiso 1 1 calc R
C45 C 0.0719(3) 0.3044(7) 0.4579(3) 0.165(5) Uani 1 1 d .
H45A H 0.0873 0.3094 0.4340 0.247 Uiso 1 1 calc R
H45B H 0.0612 0.2452 0.4580 0.247 Uiso 1 1 calc R
H45C H 0.0878 0.3154 0.4861 0.247 Uiso 1 1 calc R
C46 C 0.04623(19) 0.4173(4) 0.2532(3) 0.077(2) Uani 1 1 d .
H46A H 0.0368 0.4737 0.2441 0.092 Uiso 1 1 calc R
C47 C 0.0250(3) 0.3634(7) 0.1776(3) 0.171(4) Uani 1 1 d .
H47A H 0.0159 0.4239 0.1728 0.257 Uiso 1 1 calc R
H47B H 0.0036 0.3227 0.1723 0.257 Uiso 1 1 calc R
H47C H 0.0431 0.3500 0.1573 0.257 Uiso 1 1 calc R
C48 C 0.0620(3) 0.2644(7) 0.2379(3) 0.171(4) Uani 1 1 d .
H48A H 0.0728 0.2678 0.2689 0.257 Uiso 1 1 calc R
H48B H 0.0820 0.2509 0.2201 0.257 Uiso 1 1 calc R
H48C H 0.0428 0.2180 0.2339 0.257 Uiso 1 1 calc R
C49 C 0.2554(2) 0.7115(6) 0.2942(2) 0.090(2) Uani 1 1 d .
H49A H 0.2562 0.6647 0.2739 0.108 Uiso 1 1 calc R
C50 C 0.2785(5) 0.8605(9) 0.3122(4) 0.235(3) Uani 1 1 d .
H50A H 0.2660 0.8508 0.3383 0.353 Uiso 1 1 calc R
H50B H 0.2673 0.9119 0.2961 0.353 Uiso 1 1 calc R
H50C H 0.3055 0.8708 0.3214 0.353 Uiso 1 1 calc R
C51 C 0.2912(5) 0.7883(8) 0.2437(4) 0.235(3) Uani 1 1 d .
H51A H 0.2855 0.7338 0.2271 0.353 Uiso 1 1 calc R
H51B H 0.3186 0.7946 0.2511 0.353 Uiso 1 1 calc R
H51C H 0.2811 0.8385 0.2258 0.353 Uiso 1 1 calc R
C52 C 0.2669(4) 0.6868(8) 0.4281(5) 0.235(3) Uani 1 1 d D
H52A H 0.2867 0.6459 0.4265 0.283 Uiso 1 1 calc R
C53 C 0.2510(4) 0.8377(8) 0.4552(5) 0.235(3) Uani 1 1 d D
H53A H 0.2649 0.8907 0.4660 0.353 Uiso 1 1 calc R
H53B H 0.2356 0.8174 0.4772 0.353 Uiso 1 1 calc R
H53C H 0.2346 0.8513 0.4278 0.353 Uiso 1 1 calc R
C54 C 0.3140(4) 0.8043(8) 0.4420(5) 0.235(3) Uani 1 1 d D
H54A H 0.3169 0.8623 0.4559 0.353 Uiso 1 1 calc R
H54B H 0.3160 0.8100 0.4106 0.353 Uiso 1 1 calc R
H54C H 0.3339 0.7650 0.4558 0.353 Uiso 1 1 calc R
N1 N 0.04352(17) 0.3538(4) 0.2230(2) 0.0936(19) Uani 1 1 d .
N2 N 0.04163(16) 0.3686(4) 0.45159(17) 0.0730(15) Uani 1 1 d .
N3 N 0.27361(16) 0.7855(4) 0.2847(2) 0.0849(18) Uani 1 1 d .
N4 N 0.2778(4) 0.7689(8) 0.4472(4) 0.235(3) Uani 1 1 d D
O1 O 0.10804(10) 0.5465(2) 0.27196(10) 0.0425(8) Uani 1 1 d .
O2 O 0.17132(10) 0.5701(3) 0.28736(11) 0.0506(9) Uani 1 1 d .
O3 O 0.05653(11) 0.5129(4) 0.08114(13) 0.0833(15) Uani 1 1 d .
O4 O 0.09226(14) 0.3736(3) 0.09840(13) 0.0859(15) Uani 1 1 d .
O5 O 0.11827(9) 0.4390(2) -0.08436(10) 0.0392(8) Uani 1 1 d .
O6 O 0.18167(9) 0.4645(2) -0.07825(10) 0.0391(8) Uani 1 1 d .
O7 O 0.10124(10) 0.6844(2) 0.33779(11) 0.0427(8) Uani 1 1 d .
O8 O 0.16438(10) 0.6868(2) 0.35993(12) 0.0476(9) Uani 1 1 d .
O9 O 0.21796(13) 1.0402(3) 0.30939(17) 0.0828(15) Uani 1 1 d .
O10 O 0.22960(12) 1.0302(2) 0.39191(17) 0.0854(15) Uani 1 1 d .
O11 O 0.13890(9) 1.44078(19) 0.34988(11) 0.0410(8) Uani 1 1 d .
O12 O 0.20077(9) 1.40750(19) 0.35572(12) 0.0440(9) Uani 1 1 d .
O13 O 0.27247(9) 0.5063(2) 0.37935(12) 0.0491(9) Uani 1 1 d .
O14 O 0.25202(10) 0.5035(2) 0.30664(12) 0.0513(9) Uani 1 1 d .
O15 O 0.42586(12) 0.3747(3) 0.42360(14) 0.0837(14) Uani 1 1 d .
O16 O 0.38858(12) 0.2369(3) 0.42988(13) 0.0788(14) Uani 1 1 d .
O17 O 0.53364(9) 0.1151(2) 0.37641(10) 0.0410(8) Uani 1 1 d .
O18 O 0.52478(9) 0.0823(2) 0.30458(11) 0.0419(8) Uani 1 1 d .
O19 O 0.05910(10) 0.4242(2) 0.38865(12) 0.0535(9) Uani 1 1 d .
O20 O 0.06086(10) 0.4081(2) 0.29438(13) 0.0504(9) Uani 1 1 d .
O21 O 0.23965(12) 0.6652(3) 0.41538(14) 0.0730(12) Uani 1 1 d D
O22 O 0.23905(12) 0.6968(3) 0.32321(15) 0.0704(12) 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'
Gd Gd -0.1653 3.9035 '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 Gd1 O8 75.19(13) . .
O2 Gd1 O6 120.75(12) . 6_566
O8 Gd1 O6 77.54(11) . 6_566
O2 Gd1 O21 144.27(15) . .
O8 Gd1 O21 76.64(14) . .
O6 Gd1 O21 73.12(14) 6_566 .
O2 Gd1 O13 129.40(12) . .
O8 Gd1 O13 150.12(12) . .
O6 Gd1 O13 97.87(11) 6_566 .
O21 Gd1 O13 73.81(13) . .
O2 Gd1 O22 81.66(14) . .
O8 Gd1 O22 77.13(13) . .
O6 Gd1 O22 139.78(13) 6_566 .
O21 Gd1 O22 70.96(16) . .
O13 Gd1 O22 89.05(13) . .
O2 Gd1 O12 86.39(12) . 1_545
O8 Gd1 O12 131.52(11) . 1_545
O6 Gd1 O12 74.32(11) 6_566 1_545
O21 Gd1 O12 129.08(14) . 1_545
O13 Gd1 O12 73.13(11) . 1_545
O22 Gd1 O12 144.49(13) . 1_545
O2 Gd1 O14 76.61(12) . .
O8 Gd1 O14 141.95(11) . .
O6 Gd1 O14 139.74(11) 6_566 .
O21 Gd1 O14 115.44(14) . .
O13 Gd1 O14 53.13(11) . .
O22 Gd1 O14 73.95(13) . .
O12 Gd1 O14 70.78(11) 1_545 .
O2 Gd1 C29 102.60(14) . .
O8 Gd1 C29 159.19(13) . .
O6 Gd1 C29 119.43(13) 6_566 .
O21 Gd1 C29 96.02(15) . .
O13 Gd1 C29 26.86(13) . .
O22 Gd1 C29 82.07(14) . .
O12 Gd1 C29 68.08(12) 1_545 .
O14 Gd1 C29 26.37(12) . .
O11 Gd2 O7 112.96(11) 1_545 .
O11 Gd2 O5 75.25(11) 1_545 6_566
O7 Gd2 O5 78.48(11) . 6_566
O11 Gd2 O19 85.83(12) 1_545 .
O7 Gd2 O19 143.50(12) . .
O5 Gd2 O19 76.61(12) 6_566 .
O11 Gd2 O1 76.82(11) 1_545 .
O7 Gd2 O1 75.20(11) . .
O5 Gd2 O1 129.74(11) 6_566 .
O19 Gd2 O1 141.14(12) . .
O11 Gd2 O18 152.12(11) 1_545 3_455
O7 Gd2 O18 82.12(11) . 3_455
O5 Gd2 O18 132.18(10) 6_566 3_455
O19 Gd2 O18 95.35(12) . 3_455
O1 Gd2 O18 85.27(11) . 3_455
O11 Gd2 O20 79.80(11) 1_545 .
O7 Gd2 O20 139.24(12) . .
O5 Gd2 O20 141.34(12) 6_566 .
O19 Gd2 O20 72.52(13) . .
O1 Gd2 O20 70.34(12) . .
O18 Gd2 O20 74.08(11) 3_455 .
O11 Gd2 O17 151.50(11) 1_545 3_455
O7 Gd2 O17 74.84(11) . 3_455
O5 Gd2 O17 79.94(10) 6_566 3_455
O19 Gd2 O17 74.87(11) . 3_455
O1 Gd2 O17 130.92(10) . 3_455
O18 Gd2 O17 52.80(10) 3_455 3_455
O20 Gd2 O17 112.95(11) . 3_455
O11 Gd2 C42 170.61(12) 1_545 3_455
O7 Gd2 C42 76.28(12) . 3_455
O5 Gd2 C42 106.03(12) 6_566 3_455
O19 Gd2 C42 85.45(12) . 3_455
O1 Gd2 C42 108.17(12) . 3_455
O18 Gd2 C42 26.36(11) 3_455 3_455
O20 Gd2 C42 94.24(13) . 3_455
O17 Gd2 C42 26.47(11) 3_455 3_455
O4 S1 O3 116.8(3) . .
O4 S1 C5 110.3(3) . .
O3 S1 C5 111.9(2) . .
O4 S1 C9 110.7(3) . .
O3 S1 C9 111.7(3) . .
C5 S1 C9 92.9(2) . .
O10 S2 O9 117.9(3) . .
O10 S2 C24 111.8(3) . .
O9 S2 C24 109.6(3) . .
O10 S2 C20 110.7(3) . .
O9 S2 C20 111.3(3) . .
C24 S2 C20 93.0(2) . .
O15 S3 O16 117.9(3) . .
O15 S3 C37 110.1(2) . .
O16 S3 C37 111.1(2) . .
O15 S3 C33 110.9(3) . .
O16 S3 C33 111.0(3) . .
C37 S3 C33 93.0(2) . .
O1 C1 O2 127.0(4) . .
O1 C1 C2 118.1(4) . .
O2 C1 C2 114.9(4) . .
C4 C2 C3 119.7(4) . .
C4 C2 C1 120.4(4) . .
C3 C2 C1 119.9(4) . .
C5 C3 C2 117.3(4) . .
C5 C3 H3A 121.3 . .
C2 C3 H3A 121.3 . .
C6 C4 C2 121.7(5) . .
C6 C4 H4A 119.2 . .
C2 C4 H4A 119.2 . .
C3 C5 C7 123.0(4) . .
C3 C5 S1 126.3(4) . .
C7 C5 S1 110.6(3) . .
C7 C6 C4 119.8(5) . .
C7 C6 H6A 120.1 . .
C4 C6 H6A 120.1 . .
C6 C7 C5 118.5(4) . .
C6 C7 C8 128.3(4) . .
C5 C7 C8 113.1(4) . .
C10 C8 C9 119.2(4) . .
C10 C8 C7 128.0(4) . .
C9 C8 C7 112.8(4) . .
C11 C9 C8 122.4(4) . .
C11 C9 S1 126.8(4) . .
C8 C9 S1 110.6(3) . .
C12 C10 C8 118.3(5) . .
C12 C10 H10A 120.9 . .
C8 C10 H10A 120.9 . .
C9 C11 C13 118.2(4) . .
C9 C11 H11A 120.9 . .
C13 C11 H11A 120.9 . .
C10 C12 C13 122.4(4) . .
C10 C12 H12A 118.8 . .
C13 C12 H12A 118.8 . .
C12 C13 C11 119.4(4) . .
C12 C13 C14 119.5(4) . .
C11 C13 C14 121.2(4) . .
O6 C14 O5 126.3(4) . .
O6 C14 C13 116.3(4) . .
O5 C14 C13 117.4(4) . .
O8 C15 O7 125.9(4) . .
O8 C15 C16 117.0(4) . .
O7 C15 C16 117.2(4) . .
C17 C16 C18 119.6(4) . .
C17 C16 C15 120.2(4) . .
C18 C16 C15 120.3(4) . .
C19 C17 C16 122.2(5) . .
C19 C17 H17A 118.9 . .
C16 C17 H17A 118.9 . .
C20 C18 C16 117.8(4) . .
C20 C18 H18A 121.1 . .
C16 C18 H18A 121.1 . .
C17 C19 C21 118.3(5) . .
C17 C19 H19A 120.9 . .
C21 C19 H19A 120.9 . .
C18 C20 C21 123.1(5) . .
C18 C20 S2 126.7(4) . .
C21 C20 S2 110.2(3) . .
C20 C21 C19 119.0(4) . .
C20 C21 C22 113.7(4) . .
C19 C21 C22 127.3(5) . .
C23 C22 C24 118.9(5) . .
C23 C22 C21 129.0(5) . .
C24 C22 C21 112.1(4) . .
C22 C23 C25 119.4(5) . .
C22 C23 H23A 120.3 . .
C25 C23 H23A 120.3 . .
C26 C24 C22 122.6(4) . .
C26 C24 S2 126.4(4) . .
C22 C24 S2 111.0(3) . .
C23 C25 C27 122.0(5) . .
C23 C25 H25A 119.0 . .
C27 C25 H25A 119.0 . .
C27 C26 C24 117.6(4) . .
C27 C26 H26A 121.2 . .
C24 C26 H26A 121.2 . .
C26 C27 C25 119.4(4) . .
C26 C27 C28 120.5(4) . .
C25 C27 C28 120.0(4) . .
O12 C28 O11 124.4(4) . .
O12 C28 C27 118.6(4) . .
O11 C28 C27 117.1(4) . .
O14 C29 O13 122.4(4) . .
O14 C29 C30 119.5(5) . .
O13 C29 C30 118.2(5) . .
O14 C29 Gd1 62.5(2) . .
O13 C29 Gd1 60.2(2) . .
C30 C29 Gd1 173.4(3) . .
C32 C30 C31 119.6(4) . .
C32 C30 C29 120.0(5) . .
C31 C30 C29 120.3(5) . .
C33 C31 C30 118.2(5) . .
C33 C31 H31A 120.9 . .
C30 C31 H31A 120.9 . .
C30 C32 C34 121.9(5) . .
C30 C32 H32A 119.1 . .
C34 C32 H32A 119.1 . .
C31 C33 C35 123.1(4) . .
C31 C33 S3 126.4(4) . .
C35 C33 S3 110.5(3) . .
C35 C34 C32 118.3(5) . .
C35 C34 H34A 120.8 . .
C32 C34 H34A 120.8 . .
C34 C35 C33 118.8(4) . .
C34 C35 C36 128.1(4) . .
C33 C35 C36 113.1(4) . .
C37 C36 C38 118.6(4) . .
C37 C36 C35 113.4(4) . .
C38 C36 C35 128.0(4) . .
C39 C37 C36 123.2(4) . .
C39 C37 S3 126.8(4) . .
C36 C37 S3 110.0(3) . .
C40 C38 C36 118.8(4) . .
C40 C38 H38A 120.6 . .
C36 C38 H38A 120.6 . .
C37 C39 C41 118.5(4) . .
C37 C39 H39A 120.8 . .
C41 C39 H39A 120.8 . .
C38 C40 C41 121.7(4) . .
C38 C40 H40A 119.2 . .
C41 C40 H40A 119.2 . .
C39 C41 C40 119.4(4) . .
C39 C41 C42 120.9(4) . .
C40 C41 C42 119.7(4) . .
O17 C42 O18 121.6(4) . .
O17 C42 C41 119.9(4) . .
O18 C42 C41 118.6(4) . .
O17 C42 Gd2 63.6(2) . 3_545
O18 C42 Gd2 58.1(2) . 3_545
C41 C42 Gd2 174.4(3) . 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 125.7(6) . .
O19 C44 H44A 117.1 . .
N2 C44 H44A 117.1 . .
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 125.2(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 129.6(9) . .
O22 C49 H49A 115.2 . .
N3 C49 H49A 115.2 . .
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 128.4(15) . .
O21 C52 H52A 115.8 . .
N4 C52 H52A 115.8 . .
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 C47 124.7(8) . .
C46 N1 C48 116.3(7) . .
C47 N1 C48 119.0(7) . .
C44 N2 C45 120.8(6) . .
C44 N2 C43 123.4(7) . .
C45 N2 C43 115.6(6) . .
C49 N3 C50 124.5(8) . .
C49 N3 C51 118.6(8) . .
C50 N3 C51 116.8(8) . .
C52 N4 C54 119.3(12) . .
C52 N4 C53 123.7(13) . .
C54 N4 C53 111.8(12) . .
C1 O1 Gd2 132.0(3) . .
C1 O2 Gd1 153.9(3) . .
C14 O5 Gd2 134.0(3) . 6_565
C14 O6 Gd1 140.8(3) . 6_565
C15 O7 Gd2 129.6(3) . .
C15 O8 Gd1 152.8(3) . .
C28 O11 Gd2 175.8(3) . 1_565
C28 O12 Gd1 111.3(3) . 1_565
C29 O13 Gd1 92.9(3) . .
C29 O14 Gd1 91.2(3) . .
C42 O17 Gd2 89.9(2) . 3_545
C42 O18 Gd2 95.6(3) . 3_545
C44 O19 Gd2 137.5(4) . .
C46 O20 Gd2 124.2(4) . .
C52 O21 Gd1 139.5(9) . .
C49 O22 Gd1 139.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O2 2.301(3) .
Gd1 O8 2.333(3) .
Gd1 O6 2.349(3) 6_566
Gd1 O21 2.398(4) .
Gd1 O13 2.440(3) .
Gd1 O22 2.443(4) .
Gd1 O12 2.447(3) 1_545
Gd1 O14 2.491(3) .
Gd1 C29 2.808(5) .
Gd2 O11 2.288(3) 1_545
Gd2 O7 2.345(3) .
Gd2 O5 2.355(3) 6_566
Gd2 O19 2.384(3) .
Gd2 O1 2.386(3) .
Gd2 O18 2.405(3) 3_455
Gd2 O20 2.442(3) .
Gd2 O17 2.526(3) 3_455
Gd2 C42 2.820(4) 3_455
S1 O4 1.430(5) .
S1 O3 1.437(4) .
S1 C5 1.755(5) .
S1 C9 1.767(4) .
S2 O10 1.427(4) .
S2 O9 1.450(4) .
S2 C24 1.758(4) .
S2 C20 1.775(5) .
S3 O15 1.426(4) .
S3 O16 1.439(4) .
S3 C37 1.772(4) .
S3 C33 1.776(5) .
C1 O1 1.238(5) .
C1 O2 1.250(5) .
C1 C2 1.507(6) .
C2 C4 1.385(7) .
C2 C3 1.398(6) .
C3 C5 1.390(6) .
C3 H3A 0.9300 .
C4 C6 1.384(6) .
C4 H4A 0.9300 .
C5 C7 1.393(6) .
C6 C7 1.371(6) .
C6 H6A 0.9300 .
C7 C8 1.470(6) .
C8 C10 1.383(6) .
C8 C9 1.388(6) .
C9 C11 1.369(6) .
C10 C12 1.372(6) .
C10 H10A 0.9300 .
C11 C13 1.384(6) .
C11 H11A 0.9300 .
C12 C13 1.384(6) .
C12 H12A 0.9300 .
C13 C14 1.504(6) .
C14 O6 1.243(5) .
C14 O5 1.261(5) .
C15 O8 1.242(5) .
C15 O7 1.249(5) .
C15 C16 1.505(6) .
C16 C17 1.372(6) .
C16 C18 1.380(6) .
C17 C19 1.369(7) .
C17 H17A 0.9300 .
C18 C20 1.365(6) .
C18 H18A 0.9300 .
C19 C21 1.381(7) .
C19 H19A 0.9300 .
C20 C21 1.368(7) .
C21 C22 1.491(7) .
C22 C23 1.361(7) .
C22 C24 1.385(7) .
C23 C25 1.362(7) .
C23 H23A 0.9300 .
C24 C26 1.382(6) .
C25 C27 1.390(7) .
C25 H25A 0.9300 .
C26 C27 1.375(6) .
C26 H26A 0.9300 .
C27 C28 1.509(6) .
C28 O12 1.242(5) .
C28 O11 1.251(5) .
C29 O14 1.247(6) .
C29 O13 1.270(6) .
C29 C30 1.501(6) .
C30 C32 1.376(7) .
C30 C31 1.383(7) .
C31 C33 1.365(6) .
C31 H31A 0.9300 .
C32 C34 1.395(6) .
C32 H32A 0.9300 .
C33 C35 1.383(6) .
C34 C35 1.381(7) .
C34 H34A 0.9300 .
C35 C36 1.479(6) .
C36 C37 1.391(6) .
C36 C38 1.396(6) .
C37 C39 1.355(6) .
C38 C40 1.375(6) .
C38 H38A 0.9300 .
C39 C41 1.393(6) .
C39 H39A 0.9300 .
C40 C41 1.397(6) .
C40 H40A 0.9300 .
C41 C42 1.489(6) .
C42 O17 1.257(5) .
C42 O18 1.258(5) .
C42 Gd2 2.820(4) 3_545
C43 N2 1.451(8) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 O19 1.232(6) .
C44 N2 1.272(6) .
C44 H44A 0.9300 .
C45 N2 1.422(10) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 O20 1.279(8) .
C46 N1 1.307(8) .
C46 H46A 0.9300 .
C47 N1 1.436(10) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 N1 1.520(10) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 O22 1.131(7) .
C49 N3 1.322(8) .
C49 H49A 0.9300 .
C50 N3 1.388(12) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 N3 1.455(13) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 O21 1.028(12) .
C52 N4 1.382(11) .
C52 H52A 0.9300 .
C53 N4 1.432(13) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 N4 1.402(12) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
O5 Gd2 2.355(3) 6_565
O6 Gd1 2.349(3) 6_565
O11 Gd2 2.288(3) 1_565
O12 Gd1 2.447(3) 1_565
O17 Gd2 2.526(3) 3_545
O18 Gd2 2.405(3) 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 -0.001 -0.004 -0.025 5139 1224 ' '
