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#$Date: 2017-10-31 05:27:58 +0200 (Tue, 31 Oct 2017) $
#$Revision: 202440 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/94/7229435.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_7229435
loop_
_publ_author_name
'Goswami, Soumyabrata'
'Tripuramallu, Bharat Kumar'
'Goldberg, Israel'
_publ_section_title
;
 New meso-substituted trans-A2B2 porphyrins: Synthesis and structure of
 their metal-mediated supramolecular assemblies†
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01642E
_journal_year                    2017
_chemical_formula_moiety         'C42 H24 Mn N8 O4'
_chemical_formula_sum            'C42 H24 Mn N8 O4'
_chemical_formula_weight         759.63
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-11 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.995(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9401(9)
_cell_length_b                   13.6509(7)
_cell_length_c                   17.6168(10)
_cell_measurement_reflns_used    5637
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      1.87
_cell_volume                     3984.9(4)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16291
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.111
_diffrn_reflns_theta_max         25.111
_diffrn_reflns_theta_min         1.874
_diffrn_source                   'ImuS micro-focus'
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       plate
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0426P)²+7.1655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5637
_reflns_number_total             7001
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01642e2.cif
_cod_data_source_block           gs38x_sq
_cod_database_code               7229435
_shelx_shelxl_version_number     2014/7
_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_min   0.878
_shelx_estimated_absorpt_t_max   0.956
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mn1 Mn 0.34340(2) 0.76155(3) 0.45141(2) 0.02234(12) Uani 1 1 d . .
O1 O -0.19428(15) 0.5877(2) 0.52861(18) 0.0650(8) Uani 1 1 d . .
O2 O 0.89128(18) 0.8397(2) 0.3699(2) 0.0875(12) Uani 1 1 d . .
O3 O 0.89669(19) 0.9762(3) 0.4337(3) 0.1016(14) Uani 1 1 d . .
O4 O -0.1910(2) 0.7196(3) 0.5883(2) 0.1260(19) Uani 1 1 d . .
N1 N 0.45769(13) 0.72061(17) 0.51594(13) 0.0251(5) Uani 1 1 d . .
N2 N 0.23616(14) 0.84417(19) 0.42344(14) 0.0325(6) Uani 1 1 d . .
N3 N 0.19452(14) 1.15892(17) 0.14575(14) 0.0289(5) Uani 1 1 d . .
N4 N 0.29254(13) 0.68778(18) 0.53433(13) 0.0287(5) Uani 1 1 d . .
N5 N 0.40195(14) 0.87703(18) 0.40662(15) 0.0336(6) Uani 1 1 d . .
N6 N -0.16199(16) 0.6634(2) 0.55073(16) 0.0437(7) Uani 1 1 d . .
N7 N 0.49588(18) 0.3560(3) 0.75402(18) 0.0544(9) Uani 1 1 d . .
N9 N 0.8625(2) 0.9007(3) 0.4086(3) 0.0779(13) Uani 1 1 d . .
C1 C 0.21219(17) 0.6852(2) 0.53654(16) 0.0323(7) Uani 1 1 d . .
C2 C 0.22021(17) 1.0690(2) 0.13312(18) 0.0315(7) Uani 1 1 d . .
H2 H 0.2187 1.0492 0.0811 0.038 Uiso 1 1 calc R U
C3 C 0.47229(17) 0.6481(2) 0.57057(15) 0.0265(6) Uani 1 1 d . .
C4 C 0.22120(17) 0.9138(2) 0.36620(18) 0.0332(7) Uani 1 1 d . .
C5 C 0.25126(16) 1.0302(2) 0.26844(18) 0.0302(7) Uani 1 1 d . .
C6 C 0.28028(17) 0.9597(2) 0.33277(18) 0.0339(7) Uani 1 1 d . .
C7 C 0.32991(17) 0.6174(2) 0.58448(16) 0.0302(7) Uani 1 1 d . .
C8 C 0.55848(17) 0.6363(2) 0.59680(17) 0.0314(7) Uani 1 1 d . .
H8 H 0.5848 0.5910 0.6347 0.038 Uiso 1 1 calc R U
C9 C 0.13550(17) 0.9316(2) 0.34460(18) 0.0356(7) Uani 1 1 d . .
H9 H 0.1091 0.9761 0.3061 0.043 Uiso 1 1 calc R U
C10 C 0.09979(17) 0.8730(2) 0.38958(18) 0.0351(7) Uani 1 1 d . .
H10 H 0.0437 0.8693 0.3890 0.042 Uiso 1 1 calc R U
C11 C 0.59453(17) 0.7009(2) 0.55781(17) 0.0325(7) Uani 1 1 d . .
H11 H 0.6510 0.7096 0.5627 0.039 Uiso 1 1 calc R U
C12 C 0.53182(16) 0.7545(2) 0.50733(16) 0.0269(6) Uani 1 1 d . .
C13 C 0.41326(17) 0.5968(2) 0.60049(15) 0.0281(6) Uani 1 1 d . .
C14 C 0.06713(17) 0.7266(2) 0.50274(16) 0.0310(7) Uani 1 1 d . .
C15 C 0.16260(17) 0.8173(2) 0.43840(17) 0.0332(7) Uani 1 1 d . .
C16 C 0.1985(2) 1.1848(2) 0.21984(18) 0.0405(8) Uani 1 1 d . .
H16 H 0.1816 1.2489 0.2302 0.049 Uiso 1 1 calc R U
C17 C 0.44222(17) 0.5140(2) 0.65438(16) 0.0313(7) Uani 1 1 d . .
C18 C 0.54382(17) 0.8305(2) 0.45700(19) 0.0330(7) Uani 1 1 d . .
C19 C 0.62871(18) 0.8485(2) 0.44787(19) 0.0354(7) Uani 1 1 d . .
C20 C 0.66917(18) 0.9349(2) 0.4728(2) 0.0407(8) Uani 1 1 d . .
H20 H 0.6437 0.9831 0.4984 0.049 Uiso 1 1 calc R U
C21 C 0.24876(19) 1.0038(2) 0.19198(19) 0.0370(7) Uani 1 1 d . .
H21 H 0.2668 0.9408 0.1803 0.044 Uiso 1 1 calc R U
C22 C -0.08308(18) 0.6863(3) 0.53256(17) 0.0362(7) Uani 1 1 d . .
C23 C 0.48366(18) 0.8885(2) 0.4117(2) 0.0427(8) Uani 1 1 d . .
C24 C 0.2256(2) 1.1234(2) 0.28188(18) 0.0396(8) Uani 1 1 d . .
H24 H 0.2267 1.1449 0.3333 0.048 Uiso 1 1 calc R U
C25 C 0.4801(2) 0.4339(2) 0.63013(18) 0.0400(8) Uani 1 1 d . .
H25 H 0.4888 0.4312 0.5786 0.048 Uiso 1 1 calc R U
C26 C 0.43247(18) 0.5140(3) 0.73069(18) 0.0410(8) Uani 1 1 d . .
H26 H 0.4071 0.5677 0.7504 0.049 Uiso 1 1 calc R U
C27 C 0.36423(19) 0.9445(2) 0.3539(2) 0.0427(8) Uani 1 1 d . .
C28 C 0.27048(18) 0.5685(3) 0.61959(18) 0.0431(9) Uani 1 1 d . .
H28 H 0.2800 0.5164 0.6561 0.052 Uiso 1 1 calc R U
C29 C 0.15176(17) 0.7446(2) 0.49181(17) 0.0325(7) Uani 1 1 d . .
C30 C 0.19880(18) 0.6116(3) 0.59021(18) 0.0429(9) Uani 1 1 d . .
H30 H 0.1485 0.5958 0.6030 0.051 Uiso 1 1 calc R U
C31 C 0.4603(2) 0.4347(3) 0.7777(2) 0.0587(12) Uani 1 1 d . .
H31 H 0.4537 0.4361 0.8299 0.070 Uiso 1 1 calc R U
C32 C 0.74663(19) 0.9516(3) 0.4606(2) 0.0470(9) Uani 1 1 d . .
H32 H 0.7743 1.0107 0.4779 0.056 Uiso 1 1 calc R U
C33 C 0.5055(2) 0.3574(3) 0.6810(2) 0.0486(9) Uani 1 1 d . .
H33 H 0.5311 0.3030 0.6627 0.058 Uiso 1 1 calc R U
C34 C 0.7820(2) 0.8823(3) 0.4236(3) 0.0536(10) Uani 1 1 d . .
C35 C -0.0512(2) 0.6256(3) 0.4876(3) 0.0600(12) Uani 1 1 d . .
H35 H -0.0800 0.5690 0.4659 0.072 Uiso 1 1 calc R U
C36 C 0.4238(2) 1.0004(3) 0.3252(3) 0.0777(16) Uani 1 1 d . .
H36 H 0.4137 1.0516 0.2880 0.093 Uiso 1 1 calc R U
C37 C 0.0244(2) 0.6459(3) 0.4730(3) 0.0674(14) Uani 1 1 d . .
H37 H 0.0471 0.6023 0.4412 0.081 Uiso 1 1 calc R U
C38 C 0.6682(2) 0.7788(3) 0.4123(3) 0.0551(10) Uani 1 1 d . .
H38 H 0.6421 0.7182 0.3970 0.066 Uiso 1 1 calc R U
C39 C 0.4965(2) 0.9665(3) 0.3609(3) 0.0810(17) Uani 1 1 d . .
H39 H 0.5472 0.9899 0.3539 0.097 Uiso 1 1 calc R U
C40 C 0.7443(3) 0.7948(3) 0.3984(3) 0.0665(13) Uani 1 1 d . .
H40 H 0.7700 0.7474 0.3724 0.080 Uiso 1 1 calc R U
C41 C 0.0319(3) 0.7875(4) 0.5458(3) 0.108(2) Uani 1 1 d . .
H41 H 0.0591 0.8460 0.5654 0.129 Uiso 1 1 calc R U
C42 C -0.0431(3) 0.7673(5) 0.5624(3) 0.121(3) Uani 1 1 d . .
H42 H -0.0659 0.8102 0.5945 0.146 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'
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'
Mn Mn 0.3368 0.7283 '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_3
N4 Mn1 N5 156.12(10) .
N4 Mn1 N1 87.78(9) .
N5 Mn1 N1 87.08(9) .
N4 Mn1 N2 87.76(9) .
N5 Mn1 N2 87.82(9) .
N1 Mn1 N2 156.76(10) .
N4 Mn1 N3 98.05(9) 2_545
N5 Mn1 N3 105.63(10) 2_545
N1 Mn1 N3 109.73(9) 2_545
N2 Mn1 N3 93.48(9) 2_545
C3 N1 C12 106.6(2) .
C3 N1 Mn1 125.70(18) .
C12 N1 Mn1 127.48(18) .
C4 N2 C15 106.8(2) .
C4 N2 Mn1 124.2(2) .
C15 N2 Mn1 125.7(2) .
C2 N3 C16 116.9(3) .
C2 N3 Mn1 120.5(2) 2
C16 N3 Mn1 122.47(19) 2
C7 N4 C1 107.0(2) .
C7 N4 Mn1 125.73(19) .
C1 N4 Mn1 125.84(19) .
C27 N5 C23 106.8(3) .
C27 N5 Mn1 124.71(19) .
C23 N5 Mn1 127.4(2) .
O4 N6 O1 121.8(3) .
O4 N6 C22 119.1(3) .
O1 N6 C22 119.2(3) .
C33 N7 C31 116.3(3) .
O3 N9 O2 123.8(3) .
O3 N9 C34 118.0(4) .
O2 N9 C34 118.2(4) .
N4 C1 C29 125.4(3) .
N4 C1 C30 109.4(3) .
C29 C1 C30 125.2(3) .
N3 C2 C21 123.0(3) .
N3 C2 H2 118.5 .
C21 C2 H2 118.5 .
N1 C3 C13 125.7(3) .
N1 C3 C8 109.2(2) .
C13 C3 C8 125.0(3) .
N2 C4 C6 125.2(3) .
N2 C4 C9 109.5(3) .
C6 C4 C9 125.3(3) .
C24 C5 C21 117.3(3) .
C24 C5 C6 122.1(3) .
C21 C5 C6 120.6(3) .
C27 C6 C4 126.1(3) .
C27 C6 C5 116.8(3) .
C4 C6 C5 117.0(3) .
N4 C7 C13 125.4(3) .
N4 C7 C28 109.3(2) .
C13 C7 C28 125.4(3) .
C11 C8 C3 107.5(3) .
C11 C8 H8 126.3 .
C3 C8 H8 126.3 .
C10 C9 C4 107.1(3) .
C10 C9 H9 126.5 .
C4 C9 H9 126.5 .
C9 C10 C15 107.3(3) .
C9 C10 H10 126.4 .
C15 C10 H10 126.4 .
C8 C11 C12 107.2(3) .
C8 C11 H11 126.4 .
C12 C11 H11 126.4 .
N1 C12 C18 124.9(3) .
N1 C12 C11 109.6(2) .
C18 C12 C11 125.5(3) .
C3 C13 C7 125.8(3) .
C3 C13 C17 116.7(2) .
C7 C13 C17 117.5(3) .
C41 C14 C37 117.0(3) .
C41 C14 C29 121.1(3) .
C37 C14 C29 121.7(3) .
N2 C15 C29 124.4(3) .
N2 C15 C10 109.4(3) .
C29 C15 C10 126.1(3) .
N3 C16 C24 123.5(3) .
N3 C16 H16 118.2 .
C24 C16 H16 118.2 .
C25 C17 C26 117.2(3) .
C25 C17 C13 121.1(3) .
C26 C17 C13 121.8(3) .
C23 C18 C12 126.3(3) .
C23 C18 C19 116.5(3) .
C12 C18 C19 117.1(3) .
C38 C19 C20 118.2(3) .
C38 C19 C18 120.0(3) .
C20 C19 C18 121.7(3) .
C19 C20 C32 120.6(3) .
C19 C20 H20 119.7 .
C32 C20 H20 119.7 .
C2 C21 C5 119.9(3) .
C2 C21 H21 120.0 .
C5 C21 H21 120.0 .
C35 C22 C42 120.6(3) .
C35 C22 N6 119.7(3) .
C42 C22 N6 119.7(3) .
N5 C23 C18 125.1(3) .
N5 C23 C39 108.9(3) .
C18 C23 C39 126.0(3) .
C16 C24 C5 119.3(3) .
C16 C24 H24 120.3 .
C5 C24 H24 120.3 .
C17 C25 C33 119.9(3) .
C17 C25 H25 120.0 .
C33 C25 H25 120.0 .
C31 C26 C17 119.0(3) .
C31 C26 H26 120.5 .
C17 C26 H26 120.5 .
N5 C27 C6 125.6(3) .
N5 C27 C36 109.4(3) .
C6 C27 C36 124.9(3) .
C30 C28 C7 106.5(3) .
C30 C28 H28 126.7 .
C7 C28 H28 126.7 .
C15 C29 C1 126.8(3) .
C15 C29 C14 117.4(3) .
C1 C29 C14 115.8(3) .
C28 C30 C1 107.8(3) .
C28 C30 H30 126.1 .
C1 C30 H30 126.1 .
N7 C31 C26 124.1(3) .
N7 C31 H31 118.0 .
C26 C31 H31 118.0 .
C34 C32 C20 119.0(3) .
C34 C32 H32 120.5 .
C20 C32 H32 120.5 .
N7 C33 C25 123.6(4) .
N7 C33 H33 118.2 .
C25 C33 H33 118.2 .
C32 C34 C40 122.4(3) .
C32 C34 N9 119.2(4) .
C40 C34 N9 118.4(4) .
C22 C35 C37 119.3(3) .
C22 C35 H35 120.3 .
C37 C35 H35 120.3 .
C39 C36 C27 107.1(3) .
C39 C36 H36 126.4 .
C27 C36 H36 126.4 .
C14 C37 C35 121.8(4) .
C14 C37 H37 119.1 .
C35 C37 H37 119.1 .
C40 C38 C19 121.9(4) .
C40 C38 H38 119.0 .
C19 C38 H38 119.0 .
C36 C39 C23 107.8(3) .
C36 C39 H39 126.1 .
C23 C39 H39 126.1 .
C38 C40 C34 117.8(4) .
C38 C40 H40 121.1 .
C34 C40 H40 121.1 .
C14 C41 C42 121.9(4) .
C14 C41 H41 119.1 .
C42 C41 H41 119.1 .
C22 C42 C41 119.3(4) .
C22 C42 H42 120.4 .
C41 C42 H42 120.4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N4 2.101(2) .
Mn1 N5 2.102(2) .
Mn1 N1 2.107(2) .
Mn1 N2 2.108(2) .
Mn1 N3 2.202(2) 2_545
O1 N6 1.196(4) .
O2 N9 1.237(5) .
O3 N9 1.219(5) .
O4 N6 1.184(4) .
N1 C3 1.367(4) .
N1 C12 1.376(3) .
N2 C4 1.370(4) .
N2 C15 1.376(4) .
N3 C2 1.336(4) .
N3 C16 1.340(4) .
N3 Mn1 2.202(2) 2
N4 C7 1.368(4) .
N4 C1 1.370(4) .
N5 C27 1.368(4) .
N5 C23 1.377(4) .
N6 C22 1.471(4) .
N7 C33 1.330(5) .
N7 C31 1.340(5) .
N9 C34 1.465(4) .
C1 C29 1.411(4) .
C1 C30 1.430(4) .
C2 C21 1.376(4) .
C2 H2 0.9500 .
C3 C13 1.409(4) .
C3 C8 1.446(4) .
C4 C6 1.409(4) .
C4 C9 1.443(4) .
C5 C24 1.380(4) .
C5 C21 1.386(4) .
C5 C6 1.491(4) .
C6 C27 1.409(4) .
C7 C13 1.410(4) .
C7 C28 1.449(4) .
C8 C11 1.341(4) .
C8 H8 0.9500 .
C9 C10 1.354(4) .
C9 H9 0.9500 .
C10 C15 1.438(4) .
C10 H10 0.9500 .
C11 C12 1.436(4) .
C11 H11 0.9500 .
C12 C18 1.407(4) .
C13 C17 1.492(4) .
C14 C41 1.346(5) .
C14 C37 1.362(5) .
C14 C29 1.506(4) .
C15 C29 1.406(4) .
C16 C24 1.378(4) .
C16 H16 0.9500 .
C17 C25 1.380(5) .
C17 C26 1.388(4) .
C18 C23 1.401(4) .
C18 C19 1.500(4) .
C19 C38 1.386(5) .
C19 C20 1.389(5) .
C20 C32 1.392(4) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C35 1.336(5) .
C22 C42 1.345(5) .
C23 C39 1.435(5) .
C24 H24 0.9500 .
C25 C33 1.385(4) .
C25 H25 0.9500 .
C26 C31 1.385(5) .
C26 H26 0.9500 .
C27 C36 1.439(5) .
C28 C30 1.352(4) .
C28 H28 0.9500 .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C34 1.356(5) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C40 1.383(6) .
C35 C37 1.385(5) .
C35 H35 0.9500 .
C36 C39 1.342(5) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C40 1.377(5) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C42 1.389(5) .
C41 H41 0.9500 .
C42 H42 0.9500 .
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 0.250 -0.019 0.750 412 92 'disordered DMF '
2 0.750 -0.051 0.250 413 92 'disordered DMF '
