#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/21/4002186.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_4002186
loop_
_publ_author_name
'Wang, Chao'
'Li, Liangjun'
'Bell, Jon G.'
'Lv, Xiaoxia'
'Tang, Sifu'
'Zhao, Xuebo'
'Thomas, K. Mark'
_publ_section_title
;
 Hysteretic Gas and Vapor Sorption in Flexible Interpenetrated
 Lanthanide-Based Metal--Organic Frameworks with Coordinated Molecular
 Gating via Reversible Single-Crystal-to-Single-Crystal Transformation for
 Enhanced Selectivity
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1502
_journal_paper_doi               10.1021/cm503533r
_journal_volume                  27
_journal_year                    2015
_chemical_formula_sum            'C36 H43 N4 O10 Sm'
_chemical_formula_weight         842.09
_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                 116.457(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.599(5)
_cell_length_b                   8.8449(14)
_cell_length_c                   34.246(8)
_cell_measurement_temperature    173(2)
_cell_volume                     8840(3)
_computing_cell_refinement       'bruker smart'
_computing_data_collection       'bruker smart'
_computing_data_reduction        'bruker sanit'
_computing_molecular_graphics    'bruker shelxtl'
_computing_publication_material  'bruker shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0933
_diffrn_reflns_av_sigmaI/netI    0.1023
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29796
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  0.9096
_exptl_absorpt_correction_T_min  0.7699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         0.656
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         7782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0302P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                4952
_reflns_number_total             7782
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm503533r_si_002.cif
_cod_data_source_block           QI-Sm-CH2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3086 2015-02-26 13:12:21Z robertas 

 Adding full bibliography for 4002183--4002186.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4002186
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
Sm1 Sm 0.493377(11) 0.87809(4) 0.118359(10) 0.02757(10) Uani 1 1 d .
C19 C 0.88943(18) -0.3520(7) 0.47635(17) 0.0285(15) Uani 1 1 d .
C2 C 0.58010(19) 0.7182(7) 0.24924(18) 0.0268(14) Uani 1 1 d .
C16 C 0.8117(2) -0.1088(8) 0.33292(19) 0.0424(17) Uani 1 1 d .
H16A H 0.8000 -0.1969 0.3144 0.051 Uiso 1 1 calc R
H16B H 0.8408 -0.0813 0.3337 0.051 Uiso 1 1 calc R
C1 C 0.5760(2) 0.7751(7) 0.28478(19) 0.0351(16) Uani 1 1 d .
H1 H 0.5547 0.8497 0.2817 0.042 Uiso 1 1 calc R
C3 C 0.61096(19) 0.6021(7) 0.25313(18) 0.0303(15) Uani 1 1 d .
H3 H 0.6119 0.5625 0.2284 0.036 Uiso 1 1 calc R
C9 C 0.6826(2) 0.3843(8) 0.26568(19) 0.0404(16) Uani 1 1 d .
H9A H 0.6959 0.4676 0.2567 0.048 Uiso 1 1 calc R
H9B H 0.6553 0.3510 0.2405 0.048 Uiso 1 1 calc R
C10 C 0.7163(2) 0.2568(7) 0.28240(18) 0.0309(16) Uani 1 1 d .
C15 C 0.7635(2) 0.2889(7) 0.3038(2) 0.0331(16) Uani 1 1 d .
C13 C 0.7782(2) 0.0211(7) 0.31489(19) 0.0301(16) Uani 1 1 d .
C11 C 0.7004(2) 0.1043(7) 0.27876(19) 0.0343(15) Uani 1 1 d .
N1 N 0.67064(19) 0.4345(6) 0.29975(16) 0.0461(16) Uani 1 1 d .
H1A H 0.6836 0.3911 0.3248 0.055 Uiso 1 1 calc R
C17 C 0.8501(2) -0.2426(8) 0.4040(2) 0.0388(17) Uani 1 1 d .
C18 C 0.8563(2) -0.2567(7) 0.4469(2) 0.0398(17) Uani 1 1 d .
H18 H 0.8379 -0.2010 0.4559 0.048 Uiso 1 1 calc R
C6 C 0.6052(2) 0.7166(8) 0.3257(2) 0.0374(17) Uani 1 1 d .
N2 N 0.81766(19) -0.1427(7) 0.37626(17) 0.0622(19) Uani 1 1 d .
H2 H 0.8001 -0.0982 0.3854 0.075 Uiso 1 1 calc R
C4 C 0.6399(2) 0.5468(7) 0.2939(2) 0.0343(16) Uani 1 1 d .
C20 C 0.9178(2) -0.4350(6) 0.46308(19) 0.0279(15) Uani 1 1 d .
H20 H 0.9409 -0.4965 0.4828 0.034 Uiso 1 1 calc R
C22 C 0.8777(2) -0.3296(6) 0.39113(19) 0.0322(16) Uani 1 1 d .
H22 H 0.8736 -0.3239 0.3625 0.039 Uiso 1 1 calc R
C14 C 0.7947(2) 0.1665(7) 0.3206(2) 0.0330(16) Uani 1 1 d .
C12 C 0.7317(2) -0.0098(7) 0.2953(2) 0.0345(16) Uani 1 1 d .
C24 C 0.8957(2) -0.3645(9) 0.52180(19) 0.0414(17) Uani 1 1 d .
C26 C 0.7805(2) 0.4499(7) 0.3113(2) 0.053(2) Uani 1 1 d .
H26A H 0.7556 0.5172 0.2951 0.080 Uiso 1 1 calc R
H26B H 0.8040 0.4618 0.3019 0.080 Uiso 1 1 calc R
H26C H 0.7928 0.4733 0.3419 0.080 Uiso 1 1 calc R
C5 C 0.6364(2) 0.6047(8) 0.33015(19) 0.0420(18) Uani 1 1 d .
H5 H 0.6554 0.5672 0.3578 0.050 Uiso 1 1 calc R
C28 C 0.7142(2) -0.1692(7) 0.2917(2) 0.059(2) Uani 1 1 d .
H28A H 0.6864 -0.1691 0.2949 0.088 Uiso 1 1 calc R
H28B H 0.7368 -0.2301 0.3142 0.088 Uiso 1 1 calc R
H28C H 0.7082 -0.2100 0.2637 0.088 Uiso 1 1 calc R
C27 C 0.6491(2) 0.0746(7) 0.2581(2) 0.055(2) Uani 1 1 d .
H27A H 0.6386 0.0476 0.2280 0.083 Uiso 1 1 calc R
H27B H 0.6334 0.1641 0.2600 0.083 Uiso 1 1 calc R
H27C H 0.6428 -0.0067 0.2732 0.083 Uiso 1 1 calc R
C25 C 0.8459(2) 0.2021(8) 0.3449(2) 0.059(2) Uani 1 1 d .
H25A H 0.8611 0.1236 0.3657 0.089 Uiso 1 1 calc R
H25B H 0.8501 0.2970 0.3598 0.089 Uiso 1 1 calc R
H25C H 0.8585 0.2080 0.3244 0.089 Uiso 1 1 calc R
C8 C 0.55034(19) 0.7797(7) 0.2040(2) 0.0300(15) Uani 1 1 d .
O1 O 0.53003(13) 0.9071(4) 0.19979(12) 0.0334(11) Uani 1 1 d .
O2 O 0.54556(14) 0.7033(5) 0.17131(13) 0.0363(11) Uani 1 1 d .
O5 O 0.86433(15) -0.2939(6) 0.52807(13) 0.0575(15) Uani 1 1 d .
H5A H 0.8736 -0.2776 0.5542 0.086 Uiso 1 1 calc R
O40 O 0.47666(14) 1.1284(6) 0.12491(14) 0.0542(12) Uani 1 1 d .
C7 C 0.6012(3) 0.7695(8) 0.3658(2) 0.0455(19) Uani 1 1 d .
C41 C 0.5382(3) 1.3057(10) 0.1710(3) 0.086(3) Uani 1 1 d .
H41A H 0.5560 1.2551 0.1590 0.130 Uiso 1 1 calc R
H41B H 0.5524 1.2927 0.2020 0.130 Uiso 1 1 calc R
H41C H 0.5364 1.4116 0.1642 0.130 Uiso 1 1 calc R
C40 C 0.4875(5) 1.2353(11) 0.1504(3) 0.116(4) Uani 1 1 d .
C43 C 0.4727(4) 1.4327(10) 0.1927(3) 0.120(4) Uani 1 1 d .
H43A H 0.5051 1.4509 0.2077 0.180 Uiso 1 1 calc R
H43B H 0.4614 1.4092 0.2135 0.180 Uiso 1 1 calc R
H43C H 0.4575 1.5214 0.1766 0.180 Uiso 1 1 calc R
C42 C 0.4133(4) 1.2262(14) 0.1477(5) 0.169(6) Uani 1 1 d .
H42A H 0.3896 1.2987 0.1324 0.253 Uiso 1 1 calc R
H42B H 0.4107 1.1909 0.1729 0.253 Uiso 1 1 calc R
H42C H 0.4103 1.1424 0.1288 0.253 Uiso 1 1 calc R
O30 O 0.47378(15) 0.6382(6) 0.08318(14) 0.0529(13) Uani 1 1 d .
N4 N 0.4638(5) 1.3064(9) 0.1629(3) 0.142(3) Uani 1 1 d .
C31 C 0.5379(3) 0.5129(11) 0.0749(3) 0.107(4) Uani 1 1 d .
H31A H 0.5545 0.4413 0.0976 0.160 Uiso 1 1 calc R
H31B H 0.5523 0.6102 0.0829 0.160 Uiso 1 1 calc R
H31C H 0.5380 0.4802 0.0482 0.160 Uiso 1 1 calc R
C30 C 0.4808(5) 0.5255(12) 0.0676(3) 0.116(4) Uani 1 1 d .
C32 C 0.4758(4) 0.2886(9) 0.0309(3) 0.101(4) Uani 1 1 d .
H32A H 0.5037 0.2903 0.0279 0.151 Uiso 1 1 calc R
H32B H 0.4502 0.2772 0.0027 0.151 Uiso 1 1 calc R
H32C H 0.4766 0.2053 0.0492 0.151 Uiso 1 1 calc R
C33 C 0.4146(3) 0.4363(10) 0.0449(4) 0.110(4) Uani 1 1 d .
H33A H 0.4125 0.5170 0.0626 0.165 Uiso 1 1 calc R
H33B H 0.4071 0.3423 0.0541 0.165 Uiso 1 1 calc R
H33C H 0.3936 0.4546 0.0149 0.165 Uiso 1 1 calc R
O4 O 0.63494(16) 0.7489(7) 0.40216(14) 0.0764(19) Uani 1 1 d .
N3 N 0.4714(5) 0.4271(9) 0.0502(3) 0.142(3) Uani 1 1 d .
C21 C 0.9109(2) -0.4240(6) 0.42032(19) 0.0292(15) Uani 1 1 d .
O6 O 0.92816(14) -0.4301(4) 0.54989(12) 0.0337(11) Uani 1 1 d .
C23 C 0.9408(2) -0.5115(7) 0.4053(2) 0.0285(15) Uani 1 1 d .
O8 O 0.97213(14) -0.5921(5) 0.43189(13) 0.0416(12) Uani 1 1 d .
O7 O 0.93365(14) -0.5025(5) 0.36640(13) 0.0461(13) Uani 1 1 d .
O3 O 0.56481(15) 0.8252(5) 0.36111(13) 0.0469(13) 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'
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'
Sm Sm -0.1638 3.4418 '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
O40 Sm1 O3 84.53(16) . 2_655
O40 Sm1 O30 151.55(15) . .
O3 Sm1 O30 84.47(15) 2_655 .
O40 Sm1 O6 76.56(14) . 8_455
O3 Sm1 O6 81.30(14) 2_655 8_455
O30 Sm1 O6 75.88(14) . 8_455
O40 Sm1 O2 131.11(14) . .
O3 Sm1 O2 92.33(15) 2_655 .
O30 Sm1 O2 75.51(15) . .
O6 Sm1 O2 151.16(13) 8_455 .
O40 Sm1 O7 79.30(16) . 4_665
O3 Sm1 O7 149.86(14) 2_655 4_665
O30 Sm1 O7 120.70(15) . 4_665
O6 Sm1 O7 118.70(13) 8_455 4_665
O2 Sm1 O7 79.78(14) . 4_665
O40 Sm1 O8 99.58(16) . 4_665
O3 Sm1 O8 156.40(14) 2_655 4_665
O30 Sm1 O8 81.06(15) . 4_665
O6 Sm1 O8 77.17(14) 8_455 4_665
O2 Sm1 O8 101.88(14) . 4_665
O7 Sm1 O8 52.78(13) 4_665 4_665
O40 Sm1 O1 79.08(14) . .
O3 Sm1 O1 74.67(13) 2_655 .
O30 Sm1 O1 122.71(14) . .
O6 Sm1 O1 147.12(13) 8_455 .
O2 Sm1 O1 53.38(13) . .
O7 Sm1 O1 77.39(13) 4_665 .
O8 Sm1 O1 128.91(13) 4_665 .
O40 Sm1 C23 86.44(17) . 4_665
O3 Sm1 C23 170.97(16) 2_655 4_665
O30 Sm1 C23 103.48(17) . 4_665
O6 Sm1 C23 96.33(16) 8_455 4_665
O2 Sm1 C23 93.82(16) . 4_665
O7 Sm1 C23 26.59(14) 4_665 4_665
O8 Sm1 C23 26.55(14) 4_665 4_665
O1 Sm1 C23 103.88(16) . 4_665
C18 C19 C20 119.6(5) . .
C18 C19 C24 120.5(6) . .
C20 C19 C24 119.9(5) . .
C1 C2 C3 122.1(5) . .
C1 C2 C8 120.2(5) . .
C3 C2 C8 117.7(5) . .
N2 C16 C13 108.7(5) . .
C2 C1 C6 117.4(6) . .
C4 C3 C2 119.6(5) . .
N1 C9 C10 109.7(5) . .
C15 C10 C11 120.5(5) . .
C15 C10 C9 119.5(6) . .
C11 C10 C9 119.9(6) . .
C10 C15 C14 118.5(6) . .
C10 C15 C26 120.9(6) . .
C14 C15 C26 120.5(6) . .
C14 C13 C12 122.0(6) . .
C14 C13 C16 119.1(6) . .
C12 C13 C16 118.8(6) . .
C12 C11 C10 118.9(6) . .
C12 C11 C27 122.0(6) . .
C10 C11 C27 119.1(5) . .
C4 N1 C9 123.2(5) . .
N2 C17 C22 122.7(6) . .
N2 C17 C18 119.3(5) . .
C22 C17 C18 118.0(6) . .
C19 C18 C17 121.4(6) . .
C5 C6 C1 121.2(6) . .
C5 C6 C7 118.6(6) . .
C1 C6 C7 120.1(6) . .
C17 N2 C16 123.6(5) . .
N1 C4 C3 122.2(6) . .
N1 C4 C5 119.0(6) . .
C3 C4 C5 118.7(6) . .
C21 C20 C19 119.1(5) . .
C21 C22 C17 120.9(6) . .
C13 C14 C15 119.3(6) . .
C13 C14 C25 122.3(5) . .
C15 C14 C25 118.4(6) . .
C11 C12 C13 120.7(6) . .
C11 C12 C28 118.1(6) . .
C13 C12 C28 121.2(6) . .
O6 C24 O5 125.0(6) . .
O6 C24 C19 122.1(6) . .
O5 C24 C19 112.9(6) . .
C6 C5 C4 120.9(6) . .
O2 C8 O1 121.3(6) . .
O2 C8 C2 119.1(6) . .
O1 C8 C2 119.6(5) . .
C8 O1 Sm1 90.1(3) . .
C8 O2 Sm1 95.2(4) . .
C40 O40 Sm1 143.1(6) . .
O3 C7 O4 123.8(6) . .
O3 C7 C6 118.5(6) . .
O4 C7 C6 117.7(6) . .
N4 C40 O40 128.7(15) . .
N4 C40 C41 109.7(11) . .
O40 C40 C41 121.6(11) . .
C30 O30 Sm1 154.6(8) . .
C40 N4 C43 133.5(14) . .
C40 N4 C42 111.6(10) . .
C43 N4 C42 114.3(11) . .
N3 C30 O30 154.1(18) . .
N3 C30 C31 93.0(13) . .
O30 C30 C31 112.8(11) . .
C30 N3 C32 158.9(17) . .
C30 N3 C33 92.9(12) . .
C32 N3 C33 107.9(10) . .
C22 C21 C20 120.9(5) . .
C22 C21 C23 118.9(5) . .
C20 C21 C23 120.2(5) . .
C24 O6 Sm1 139.5(4) . 8_556
O8 C23 O7 121.4(5) . .
O8 C23 C21 119.2(5) . .
O7 C23 C21 119.4(5) . .
O8 C23 Sm1 61.7(3) . 4_635
O7 C23 Sm1 61.0(3) . 4_635
C21 C23 Sm1 168.7(4) . 4_635
C23 O8 Sm1 91.7(3) . 4_635
C23 O7 Sm1 92.4(3) . 4_635
C7 O3 Sm1 154.8(4) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O40 2.315(5) .
Sm1 O3 2.345(4) 2_655
Sm1 O30 2.383(5) .
Sm1 O6 2.406(4) 8_455
Sm1 O2 2.413(4) .
Sm1 O7 2.437(4) 4_665
Sm1 O8 2.453(4) 4_665
Sm1 O1 2.510(4) .
Sm1 C23 2.785(6) 4_665
C19 C18 1.387(8) .
C19 C20 1.406(7) .
C19 C24 1.481(8) .
C2 C1 1.377(7) .
C2 C3 1.402(8) .
C2 C8 1.516(8) .
C16 N2 1.440(7) .
C16 C13 1.514(8) .
C1 C6 1.394(8) .
C3 C4 1.381(8) .
C9 N1 1.455(7) .
C9 C10 1.500(8) .
C10 C15 1.405(8) .
C10 C11 1.431(8) .
C15 C14 1.422(8) .
C15 C26 1.508(8) .
C13 C14 1.374(8) .
C13 C12 1.384(8) .
C11 C12 1.367(8) .
C11 C27 1.520(8) .
N1 C4 1.361(7) .
C17 N2 1.380(7) .
C17 C22 1.396(8) .
C17 C18 1.397(8) .
C6 C5 1.378(8) .
C6 C7 1.510(8) .
C4 C5 1.393(8) .
C20 C21 1.383(7) .
C22 C21 1.381(8) .
C14 C25 1.528(8) .
C12 C28 1.505(9) .
C24 O6 1.215(7) .
C24 O5 1.294(7) .
C8 O2 1.256(7) .
C8 O1 1.282(7) .
O40 C40 1.227(10) .
C7 O3 1.227(7) .
C7 O4 1.255(8) .
C41 C40 1.605(14) .
C40 N4 1.210(13) .
C43 N4 1.453(10) .
C42 N4 1.648(14) .
O30 C30 1.199(10) .
C31 C30 1.769(15) .
C30 N3 1.022(11) .
C32 N3 1.431(10) .
C33 N3 1.777(14) .
C21 C23 1.504(7) .
O6 Sm1 2.406(4) 8_556
C23 O8 1.245(6) .
C23 O7 1.247(6) .
C23 Sm1 2.785(6) 4_635
O8 Sm1 2.453(4) 4_635
O7 Sm1 2.437(4) 4_635
O3 Sm1 2.345(4) 2_655
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 0.000 0.637 0.250 36 12 ' '
2 0.000 0.363 0.750 36 12 ' '
3 0.250 0.243 0.000 554 225 ' '
4 0.250 0.755 0.500 554 223 ' '
5 0.500 0.137 0.250 36 12 ' '
6 0.500 0.863 0.750 36 12 ' '
7 0.750 0.743 0.000 554 225 ' '
8 0.750 0.255 0.500 554 223 ' '
