#------------------------------------------------------------------------------
#$Date: 2025-03-21 01:37:02 +0200 (Fri, 21 Mar 2025) $
#$Revision: 298544 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/01/7250133.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_7250133
loop_
_publ_author_name
'Feng, Yuying'
'Hua, Carol'
'van Koeverden, Martin P.'
_publ_section_title
;
 The Effect of Viologen Counterions on the Topologies of
 La(III)--Tetraoxolene Metal-Organic Frameworks
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00026B
_journal_year                    2025
_chemical_formula_moiety
'Br5 C15 La O10, C12 H12 N2, 0.75[], 0.25[], 0.5[], 0.5[], 0.5[], 0.5[]'
_chemical_formula_sum            'C27 H15.5 Br5 La N2 O11.75'
_chemical_formula_weight         1094.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-24
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-07 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.86(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.011(2)
_cell_length_b                   26.422(5)
_cell_length_c                   10.489(2)
_cell_measurement_reflns_used    910
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      1.94
_cell_volume                     3150.0(11)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.777
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.710917
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.777
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20124
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.777
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.656
_diffrn_reflns_theta_min         1.541
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    7.764
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1325 before and 0.0431 after correction.
The Ratio of minimum to maximum transmission is 0.8300.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.308
_exptl_crystal_description       needle
_exptl_crystal_F_000             2070
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         7.133
_refine_diff_density_min         -3.615
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0918P)²+28.6375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1710
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5022
_reflns_number_total             6303
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00026b2.cif
_cod_data_source_block           mf-1-16a_abs-m_a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        3150.0(12)
_cod_original_formula_sum        'C27 H15.50 Br5 La N2 O11.75'
_cod_database_code               7250133
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.860
_shelx_estimated_absorpt_t_min   0.511
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B)
1.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C33(H33), C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.4939(7) 0.5376(3) 0.0981(8) 0.0213(16) Uani 1 1 d . . . . .
C3 C 0.4022(8) 0.5049(3) 0.0497(8) 0.0222(17) Uani 1 1 d . . . . .
C4 C 0.4000(8) 0.4679(3) -0.0478(8) 0.0244(17) Uani 1 1 d . . . . .
O5 O 0.3155(5) 0.4382(2) -0.0975(6) 0.0271(13) Uani 1 1 d . . . . .
Br6 Br 0.27442(8) 0.50900(3) 0.11815(9) 0.0282(2) Uani 1 1 d . . . . .
O7 O 0.8562(5) 0.5717(2) 0.5420(6) 0.0258(13) Uani 1 1 d . . . . .
C8 C 0.9236(8) 0.5377(3) 0.5308(8) 0.0238(17) Uani 1 1 d . . . . .
C9 C 0.9841(8) 0.5034(3) 0.6310(8) 0.0232(17) Uani 1 1 d . . . . .
C10 C 1.0567(8) 0.4651(3) 0.6073(8) 0.0230(17) Uani 1 1 d . . . . .
O11 O 1.1099(5) 0.4325(2) 0.6915(6) 0.0276(13) Uani 1 1 d . . . . .
La1 La 0.70106(4) 0.60796(2) 0.31756(5) 0.02038(15) Uani 1 1 d . . . . .
O1 O 0.5016(6) 0.5721(2) 0.1827(6) 0.0264(13) Uani 1 1 d . . . . .
Br12 Br 0.97136(9) 0.50886(3) 0.80501(9) 0.0310(2) Uani 1 1 d . . . . .
O13 O 0.6569(6) 0.5123(2) 0.3658(6) 0.0268(13) Uani 1 1 d . . . . .
C14 C 0.5824(8) 0.5039(3) 0.4240(8) 0.0229(17) Uani 1 1 d . . . . .
C15 C 0.5179(8) 0.4590(3) 0.4185(8) 0.0233(17) Uani 1 1 d . . . . .
C16 C 0.4456(8) 0.4510(3) 0.4952(8) 0.0257(18) Uani 1 1 d . . . . .
O17 O 0.3949(5) 0.4101(2) 0.5033(6) 0.0251(13) Uani 1 1 d . . . . .
Br18 Br 0.53833(9) 0.40517(3) 0.30784(9) 0.0309(2) Uani 1 1 d . . . . .
C19 C 0.8253(9) 0.7575(3) 0.5895(9) 0.032(2) Uani 1 1 d . . . . .
C20 C 0.7675(9) 0.7174(3) 0.5071(9) 0.030(2) Uani 1 1 d . . . . .
C21 C 0.6338(9) 0.7211(4) 0.4408(10) 0.035(2) Uani 1 1 d . . . . .
C22 C 0.5748(10) 0.7626(4) 0.4659(12) 0.047(3) Uani 1 1 d . . . . .
C23 C 0.6309(10) 0.7997(3) 0.5622(10) 0.036(2) Uani 1 1 d . . . . .
C24 C 0.7645(9) 0.7961(4) 0.6279(10) 0.035(2) Uani 1 1 d . . . . .
O25 O 0.8154(6) 0.6786(2) 0.4819(6) 0.0287(13) Uani 1 1 d . . . . .
O26 O 0.5878(6) 0.6853(2) 0.3606(7) 0.0352(15) Uani 1 1 d . . . . .
O27 O 0.5816(7) 0.8359(3) 0.5999(8) 0.0417(17) Uani 1 1 d . . . . .
O28 O 0.8092(7) 0.8317(2) 0.7087(7) 0.0382(16) Uani 1 1 d . . . . .
Br29 Br 0.99157(10) 0.75776(4) 0.65807(14) 0.0513(3) Uani 1 1 d . . . . .
Br30 Br 0.41232(13) 0.76937(6) 0.36925(19) 0.0793(5) Uani 1 1 d . . . . .
N31 N 0.0212(7) 0.6424(3) -0.1109(8) 0.0342(18) Uani 1 1 d . . . . .
C32 C -0.0750(9) 0.6429(4) -0.2202(10) 0.038(2) Uani 1 1 d . . . . .
H32 H -0.068099 0.652378 -0.304717 0.046 Uiso 1 1 calc R U . . .
C33 C -0.1831(8) 0.6302(3) -0.2125(9) 0.0298(19) Uani 1 1 d . . . . .
H33 H -0.251427 0.632051 -0.289763 0.036 Uiso 1 1 calc R U . . .
C34 C -0.1904(8) 0.6146(3) -0.0908(9) 0.0275(18) Uani 1 1 d . . . . .
H34 H -0.264632 0.605747 -0.083175 0.033 Uiso 1 1 calc R U . . .
C35 C -0.0900(8) 0.6118(4) 0.0216(9) 0.0288(19) Uani 1 1 d . . . . .
H35 H -0.095622 0.600275 0.105071 0.035 Uiso 1 1 calc R U . . .
C36 C 0.0182(8) 0.6258(3) 0.0122(9) 0.0259(18) Uani 1 1 d . . . . .
C37 C 0.1265(9) 0.6281(3) 0.1292(10) 0.031(2) Uani 1 1 d . . . . .
C38 C 0.1224(9) 0.6220(4) 0.2611(10) 0.040(2) Uani 1 1 d . . . . .
H38 H 0.050584 0.615273 0.277538 0.047 Uiso 1 1 calc R U . . .
C39 C 0.2287(10) 0.6263(5) 0.3668(12) 0.053(3) Uani 1 1 d . . . . .
H39 H 0.229388 0.621680 0.456874 0.064 Uiso 1 1 calc R U . . .
C40 C 0.3308(9) 0.6370(4) 0.3433(11) 0.044(3) Uani 1 1 d . . . . .
H40 H 0.402210 0.639725 0.416190 0.052 Uiso 1 1 calc R U . . .
C41 C 0.3301(10) 0.6437(4) 0.2140(12) 0.044(3) Uani 1 1 d . . . . .
H41 H 0.400434 0.652855 0.196849 0.053 Uiso 1 1 calc R U . . .
N42 N 0.2306(7) 0.6374(3) 0.1121(9) 0.0354(18) Uani 1 1 d . . . . .
C43 C 0.2336(10) 0.6357(6) -0.0289(13) 0.057(3) Uani 1 1 d . . . . .
H43A H 0.308178 0.650703 -0.032238 0.069 Uiso 1 1 calc R U . . .
H43B H 0.230433 0.600085 -0.059158 0.069 Uiso 1 1 calc R U . . .
C44 C 0.1362(11) 0.6631(6) -0.1169(14) 0.058(3) Uani 1 1 d . . . . .
H44A H 0.138027 0.660749 -0.210427 0.070 Uiso 1 1 calc R U . . .
H44B H 0.142952 0.699238 -0.090695 0.070 Uiso 1 1 calc R U . . .
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'
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
_geom_angle_publ_flag
C3 C2 C4 118.3(7) . 3_665 ?
O1 C2 C3 126.3(8) . . ?
O1 C2 C4 115.5(7) . 3_665 ?
C2 C3 C4 122.3(8) . . ?
C2 C3 Br6 118.6(6) . . ?
C4 C3 Br6 119.1(6) . . ?
C3 C4 C2 119.4(8) . 3_665 ?
O5 C4 C2 116.7(7) . 3_665 ?
O5 C4 C3 123.9(8) . . ?
C4 O5 La1 119.3(5) . 3_665 ?
C8 O7 La1 117.9(5) . . ?
O7 C8 C9 126.5(8) . . ?
O7 C8 C10 115.2(7) . 3_766 ?
C9 C8 C10 118.3(7) . 3_766 ?
C8 C9 C10 122.2(8) . . ?
C8 C9 Br12 119.5(6) . . ?
C10 C9 Br12 118.2(6) . . ?
C9 C10 C8 119.4(7) . 3_766 ?
O11 C10 C8 115.5(7) . 3_766 ?
O11 C10 C9 125.1(8) . . ?
C10 O11 La1 121.5(5) . 3_766 ?
O5 La1 O7 116.98(19) 3_665 . ?
O5 La1 O13 75.93(18) 3_665 . ?
O5 La1 O25 143.8(2) 3_665 . ?
O5 La1 O26 130.2(2) 3_665 . ?
O5 La1 O27 68.7(2) 3_665 4_575 ?
O7 La1 O13 67.46(19) . . ?
O7 La1 O27 165.8(2) . 4_575 ?
O11 La1 O5 64.9(2) 3_766 3_665 ?
O11 La1 O7 60.23(18) 3_766 . ?
O11 La1 O13 81.00(19) 3_766 . ?
O11 La1 O17 124.92(19) 3_766 3_666 ?
O11 La1 O25 92.3(2) 3_766 . ?
O11 La1 O26 150.5(2) 3_766 . ?
O11 La1 O27 115.8(2) 3_766 4_575 ?
O11 La1 O28 69.8(2) 3_766 4_575 ?
O1 La1 O5 62.33(19) . 3_665 ?
O1 La1 O7 128.55(19) . . ?
O1 La1 O11 121.1(2) . 3_766 ?
O1 La1 O13 62.76(19) . . ?
O1 La1 O17 76.75(19) . 3_666 ?
O1 La1 O25 146.63(19) . . ?
O1 La1 O26 86.4(2) . . ?
O1 La1 O27 65.6(2) . 4_575 ?
O1 La1 O28 120.6(2) . 4_575 ?
O13 La1 O27 126.5(2) . 4_575 ?
O17 La1 O5 130.82(19) 3_666 3_665 ?
O17 La1 O7 68.57(19) 3_666 . ?
O17 La1 O13 61.10(18) 3_666 . ?
O17 La1 O25 85.03(19) 3_666 . ?
O17 La1 O26 68.2(2) 3_666 . ?
O17 La1 O27 118.7(2) 3_666 4_575 ?
O17 La1 O28 149.9(2) 3_666 4_575 ?
O25 La1 O7 66.68(19) . . ?
O25 La1 O13 130.32(19) . . ?
O25 La1 O27 100.8(2) . 4_575 ?
O26 La1 O7 112.9(2) . . ?
O26 La1 O13 124.8(2) . . ?
O26 La1 O25 60.8(2) . . ?
O26 La1 O27 63.1(2) . 4_575 ?
O28 La1 O5 78.3(2) 4_575 3_665 ?
O28 La1 O7 108.0(2) 4_575 . ?
O28 La1 O13 147.2(2) 4_575 . ?
O28 La1 O25 67.2(2) 4_575 . ?
O28 La1 O26 87.5(2) 4_575 . ?
O28 La1 O27 59.2(2) 4_575 4_575 ?
C2 O1 La1 120.4(5) . . ?
C14 O13 La1 118.5(5) . . ?
O13 C14 C15 126.8(8) . . ?
O13 C14 C16 116.2(7) . 3_666 ?
C15 C14 C16 116.9(7) . 3_666 ?
C14 C15 Br18 118.5(6) . . ?
C16 C15 C14 123.2(7) . . ?
C16 C15 Br18 118.1(6) . . ?
C15 C16 C14 119.2(7) . 3_666 ?
O17 C16 C14 115.2(7) . 3_666 ?
O17 C16 C15 125.6(8) . . ?
C16 O17 La1 123.8(5) . 3_666 ?
C20 C19 Br29 119.3(7) . . ?
C24 C19 C20 122.1(9) . . ?
C24 C19 Br29 118.5(7) . . ?
C19 C20 C21 118.0(8) . . ?
O25 C20 C19 125.6(9) . . ?
O25 C20 C21 116.3(8) . . ?
C22 C21 C20 119.5(9) . . ?
O26 C21 C20 115.0(8) . . ?
O26 C21 C22 125.5(10) . . ?
C21 C22 C23 122.2(10) . . ?
C21 C22 Br30 118.5(8) . . ?
C23 C22 Br30 119.3(8) . . ?
C22 C23 C24 117.9(9) . . ?
O27 C23 C22 126.1(10) . . ?
O27 C23 C24 116.0(9) . . ?
C19 C24 C23 119.3(8) . . ?
O28 C24 C19 126.3(10) . . ?
O28 C24 C23 114.3(9) . . ?
C20 O25 La1 123.3(6) . . ?
C21 O26 La1 124.5(6) . . ?
C23 O27 La1 120.5(7) . 4_576 ?
C24 O28 La1 126.8(7) . 4_576 ?
C32 N31 C36 122.0(8) . . ?
C32 N31 C44 120.6(8) . . ?
C36 N31 C44 117.3(9) . . ?
N31 C32 H32 119.3 . . ?
N31 C32 C33 121.3(9) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 120.8 . . ?
C32 C33 C34 118.4(9) . . ?
C34 C33 H33 120.8 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.5(9) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(8) . . ?
C36 C35 H35 119.9 . . ?
N31 C36 C35 117.5(8) . . ?
N31 C36 C37 119.0(8) . . ?
C35 C36 C37 123.3(8) . . ?
C38 C37 C36 120.8(9) . . ?
N42 C37 C36 120.4(8) . . ?
N42 C37 C38 118.8(9) . . ?
C37 C38 H38 121.4 . . ?
C39 C38 C37 117.2(10) . . ?
C39 C38 H38 121.4 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.3(11) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.5(10) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 120.1 . . ?
N42 C41 C40 119.8(11) . . ?
N42 C41 H41 120.1 . . ?
C37 N42 C43 116.7(9) . . ?
C41 N42 C37 123.3(9) . . ?
C41 N42 C43 119.7(9) . . ?
N42 C43 H43A 109.6 . . ?
N42 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 N42 110.3(10) . . ?
C44 C43 H43A 109.6 . . ?
C44 C43 H43B 109.6 . . ?
N31 C44 H44A 109.4 . . ?
N31 C44 H44B 109.4 . . ?
C43 C44 N31 111.0(10) . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 C3 1.361(12) . ?
C2 C4 1.536(11) 3_665 ?
C2 O1 1.256(10) . ?
C3 C4 1.410(12) . ?
C3 Br6 1.896(8) . ?
C4 O5 1.253(11) . ?
O5 La1 2.562(6) 3_665 ?
O7 C8 1.241(10) . ?
O7 La1 2.664(6) . ?
C8 C9 1.399(11) . ?
C8 C10 1.544(11) 3_766 ?
C9 C10 1.410(12) . ?
C9 Br12 1.886(8) . ?
C10 O11 1.252(10) . ?
O11 La1 2.539(6) 3_766 ?
La1 O1 2.539(6) . ?
La1 O13 2.665(6) . ?
La1 O17 2.546(6) 3_666 ?
La1 O25 2.609(6) . ?
La1 O26 2.574(6) . ?
La1 O27 2.712(7) 4_575 ?
La1 O28 2.549(7) 4_575 ?
O13 C14 1.255(10) . ?
C14 C15 1.407(12) . ?
C14 C16 1.560(11) 3_666 ?
C15 C16 1.377(12) . ?
C15 Br18 1.902(8) . ?
C16 O17 1.258(11) . ?
C19 C20 1.401(13) . ?
C19 C24 1.387(14) . ?
C19 Br29 1.891(10) . ?
C20 C21 1.533(14) . ?
C20 O25 1.246(11) . ?
C21 C22 1.377(15) . ?
C21 O26 1.268(11) . ?
C22 C23 1.412(14) . ?
C22 Br30 1.894(11) . ?
C23 C24 1.531(15) . ?
C23 O27 1.255(11) . ?
C24 O28 1.264(12) . ?
N31 C32 1.339(13) . ?
N31 C36 1.376(11) . ?
N31 C44 1.506(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.368(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(13) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(13) . ?
C36 C37 1.473(13) . ?
C37 C38 1.409(14) . ?
C37 N42 1.342(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.399(15) . ?
C39 H39 0.9500 . ?
C39 C40 1.356(17) . ?
C40 H40 0.9500 . ?
C40 C41 1.364(17) . ?
C41 H41 0.9500 . ?
C41 N42 1.332(14) . ?
N42 C43 1.492(14) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.430(17) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 C2 2.4(14) . . . 3_665 ?
C2 C3 C4 O5 -177.7(8) . . . . ?
C2 C4 O5 La1 -17.8(10) 3_665 . . 3_665 ?
C3 C2 O1 La1 158.8(7) . . . . ?
C3 C4 O5 La1 162.3(6) . . . 3_665 ?
C4 C2 C3 C4 -2.3(13) 3_665 . . . ?
C4 C2 C3 Br6 176.8(6) 3_665 . . . ?
C4 C2 O1 La1 -20.4(9) 3_665 . . . ?
Br6 C3 C4 C2 -176.7(6) . . . 3_665 ?
Br6 C3 C4 O5 3.1(12) . . . . ?
O7 C8 C9 C10 178.4(9) . . . . ?
O7 C8 C9 Br12 -2.7(13) . . . . ?
C8 C9 C10 C8 3.5(15) . . . 3_766 ?
C8 C9 C10 O11 -177.6(9) . . . . ?
C8 C10 O11 La1 26.2(10) 3_766 . . 3_766 ?
C9 C10 O11 La1 -152.8(7) . . . 3_766 ?
C10 C8 C9 C10 -3.5(14) 3_766 . . . ?
C10 C8 C9 Br12 175.4(6) 3_766 . . . ?
La1 O7 C8 C9 -158.9(7) . . . . ?
La1 O7 C8 C10 22.9(10) . . . 3_766 ?
La1 O13 C14 C15 156.7(7) . . . . ?
La1 O13 C14 C16 -20.0(9) . . . 3_666 ?
O1 C2 C3 C4 178.5(8) . . . . ?
O1 C2 C3 Br6 -2.4(12) . . . . ?
Br12 C9 C10 C8 -175.3(6) . . . 3_766 ?
Br12 C9 C10 O11 3.6(13) . . . . ?
O13 C14 C15 C16 173.8(9) . . . . ?
O13 C14 C15 Br18 -2.4(13) . . . . ?
C14 C15 C16 C14 9.7(14) . . . 3_666 ?
C14 C15 C16 O17 -173.0(8) . . . . ?
C14 C16 O17 La1 -16.2(10) 3_666 . . 3_666 ?
C15 C16 O17 La1 166.4(7) . . . 3_666 ?
C16 C14 C15 C16 -9.5(14) 3_666 . . . ?
C16 C14 C15 Br18 174.3(6) 3_666 . . . ?
Br18 C15 C16 C14 -174.1(6) . . . 3_666 ?
Br18 C15 C16 O17 3.2(12) . . . . ?
C19 C20 C21 C22 -1.3(14) . . . . ?
C19 C20 C21 O26 175.6(9) . . . . ?
C19 C20 O25 La1 -176.9(7) . . . . ?
C19 C24 O28 La1 -166.5(7) . . . 4_576 ?
C20 C19 C24 C23 -9.3(14) . . . . ?
C20 C19 C24 O28 175.0(9) . . . . ?
C20 C21 C22 C23 -6.9(17) . . . . ?
C20 C21 C22 Br30 174.0(7) . . . . ?
C20 C21 O26 La1 3.7(11) . . . . ?
C21 C20 O25 La1 2.8(11) . . . . ?
C21 C22 C23 C24 7.1(17) . . . . ?
C21 C22 C23 O27 -172.9(11) . . . . ?
C22 C21 O26 La1 -179.6(9) . . . . ?
C22 C23 C24 C19 1.0(14) . . . . ?
C22 C23 C24 O28 177.2(10) . . . . ?
C22 C23 O27 La1 168.8(9) . . . 4_576 ?
C23 C24 O28 La1 17.6(12) . . . 4_576 ?
C24 C19 C20 C21 9.5(14) . . . . ?
C24 C19 C20 O25 -170.8(9) . . . . ?
C24 C23 O27 La1 -11.2(11) . . . 4_576 ?
O25 C20 C21 C22 179.0(10) . . . . ?
O25 C20 C21 O26 -4.1(12) . . . . ?
O26 C21 C22 C23 176.5(10) . . . . ?
O26 C21 C22 Br30 -2.6(16) . . . . ?
O27 C23 C24 C19 -179.0(9) . . . . ?
O27 C23 C24 O28 -2.8(13) . . . . ?
Br29 C19 C20 C21 -173.5(7) . . . . ?
Br29 C19 C20 O25 6.2(13) . . . . ?
Br29 C19 C24 C23 173.6(7) . . . . ?
Br29 C19 C24 O28 -2.1(14) . . . . ?
Br30 C22 C23 C24 -173.8(7) . . . . ?
Br30 C22 C23 O27 6.2(16) . . . . ?
N31 C32 C33 C34 -2.7(15) . . . . ?
N31 C36 C37 C38 166.3(9) . . . . ?
N31 C36 C37 N42 -12.0(13) . . . . ?
C32 N31 C36 C35 -3.2(14) . . . . ?
C32 N31 C36 C37 -177.6(9) . . . . ?
C32 N31 C44 C43 -147.1(12) . . . . ?
C32 C33 C34 C35 -0.3(13) . . . . ?
C33 C34 C35 C36 1.4(14) . . . . ?
C34 C35 C36 N31 0.2(13) . . . . ?
C34 C35 C36 C37 174.4(8) . . . . ?
C35 C36 C37 C38 -7.8(14) . . . . ?
C35 C36 C37 N42 173.9(9) . . . . ?
C36 N31 C32 C33 4.5(15) . . . . ?
C36 N31 C44 C43 36.5(16) . . . . ?
C36 C37 C38 C39 -178.1(10) . . . . ?
C36 C37 N42 C41 174.9(9) . . . . ?
C36 C37 N42 C43 -10.7(13) . . . . ?
C37 C38 C39 C40 1.4(18) . . . . ?
C37 N42 C43 C44 46.1(15) . . . . ?
C38 C37 N42 C41 -3.5(14) . . . . ?
C38 C37 N42 C43 170.9(10) . . . . ?
C38 C39 C40 C41 0.1(19) . . . . ?
C39 C40 C41 N42 -3.2(17) . . . . ?
C40 C41 N42 C37 5.0(16) . . . . ?
C40 C41 N42 C43 -169.2(11) . . . . ?
C41 N42 C43 C44 -139.3(11) . . . . ?
N42 C37 C38 C39 0.3(15) . . . . ?
N42 C43 C44 N31 -57.4(16) . . . . ?
C44 N31 C32 C33 -171.7(11) . . . . ?
C44 N31 C36 C35 173.2(10) . . . . ?
C44 N31 C36 C37 -1.3(14) . . . . ?
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 0.146 0.689 0.532 42 12 ' '
2 0.146 0.811 1.032 41 11 ' '
3 0.195 0.575 0.677 16 6 ' '
4 0.195 0.925 0.177 16 6 ' '
5 0.406 0.200 0.796 9 0 ' '
6 0.406 0.300 0.296 9 0 ' '
7 0.594 0.700 0.704 10 0 ' '
8 0.594 0.800 0.204 10 0 ' '
9 0.853 0.189 0.968 42 12 ' '
10 0.853 0.311 0.468 42 12 ' '
11 0.805 0.075 0.822 15 6 ' '
12 0.805 0.425 0.322 15 6 ' '
