#------------------------------------------------------------------------------
#$Date: 2021-12-09 02:05:23 +0200 (Thu, 09 Dec 2021) $
#$Revision: 271282 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/90/7709049.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_7709049
loop_
_publ_author_name
'Zhang, Chengcheng'
'Qin, Yuanyuan'
'Duan, Lijuan'
'Wang, Lu'
'Wu, Yuewei'
'Guo, Yan'
'Song, Weiming'
'Liu, Xiangyu'
_publ_section_title
;
 pH-dependent formation of three porous In(III)-MOFs: framework diversity
 and selective gas adsorption
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02935E
_journal_year                    2022
_chemical_formula_moiety         'C26 H14 In N2 O8, C2 H8 N'
_chemical_formula_sum            'C28 H22 In N3 O8'
_chemical_formula_weight         643.30
_space_group_crystal_system      tetragonal
_space_group_IT_number           135
_space_group_name_Hall           '-P 4c 2ab'
_space_group_name_H-M_alt        'P 42/m b c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2021-11-08 deposited with the CCDC.	2021-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.2125(7)
_cell_length_b                   20.2125(7)
_cell_length_c                   22.9119(9)
_cell_measurement_reflns_used    9661
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      56.843
_cell_measurement_theta_min      3.805
_cell_volume                     9360.5(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      192.99
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            173822
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.297
_diffrn_reflns_theta_min         3.805
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.883
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1099 before and 0.0796 after correction.
The Ratio of minimum to maximum transmission is 0.7630.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.913
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.136
_refine_diff_density_min         -1.608
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4939
_refine_ls_number_restraints     529
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0603
_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)+(0.1013P)²+20.1330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4470
_reflns_number_total             4939
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02935e2.cif
_cod_data_source_block           1_c
_cod_original_cell_volume        9360.5(7)
_cod_database_code               7709049
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-C24
 2.2 with sigma of 0.01
 N2-C23 = N2-C24
 1.45 with sigma of 0.01
 C8_2-C7_2
 1.5 with sigma of 0.01
 N2-C23 \\sim N2-C24
 with sigma of 0.01
3. Restrained planarity
 C8_2, C9_2, C10_2, N1_2, C11_2, C12_2, C7_2
 with sigma of 0.01
 C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2.5A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2.5A
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq: with sigma of 0.006 and sigma for terminal atoms of 0.012
5. Others
 Fixed Sof: C10(0.5) H10(0.5) C11(0.5) H11(0.5) C12(0.5) H12(0.5) C13(0.5)
 H13(0.5) N2(0.5) H2A(0.5) H2B(0.5) C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5)
 C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C1(0.5) C13(0.5) C2(0.5) C3(0.5)
 H3(0.5) C4(0.5) H4(0.5) C5(0.5) C6(0.5) H6(0.5) C7(0.5) C8(0.5) C9(0.5)
 H9(0.5) C10(0.5) H10(0.5) N1(0.5) C11(0.5) H11(0.5) C12(0.5) H12(0.5) O2(0.5)
 O1(0.5)
 Fixed Y: C23(0.497489) C24(0.42077)
6.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B)
6.b Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
6.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C3(H3), C6(H6), C7(H7), C3(H3),
 C4(H4), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12)
6.d Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C8(C9,C10,N1,C11,C12)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -z-1/2'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-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
C10 C 0.0754(4) 0.3422(4) 0.4618(4) 0.0521(18) Uani 0.5 1 d . U P A -1
H10 H 0.099928 0.316679 0.434505 0.062 Uiso 0.5 1 calc R U P A -1
C11 C 0.0067(4) 0.3378(4) 0.4634(4) 0.0498(18) Uani 0.5 1 d . U P A -1
H11 H -0.014961 0.308674 0.437031 0.060 Uiso 0.5 1 calc R U P A -1
C12 C 0.0016(4) 0.4114(4) 0.5396(4) 0.0438(16) Uani 0.5 1 d . U P A -1
H12 H -0.024160 0.434503 0.567697 0.053 Uiso 0.5 1 calc R U P A -1
C13 C 0.0705(4) 0.4188(4) 0.5404(4) 0.0416(16) Uani 0.5 1 d . U P A -1
H13 H 0.091361 0.447094 0.567915 0.050 Uiso 0.5 1 calc R U P A -1
C1 C 0.3161(3) 0.2556(3) 0.500000 0.0441(12) Uani 1 2 d S TU P . .
C2 C 0.2833(3) 0.3219(3) 0.500000 0.0499(13) Uani 1 2 d S TU P . .
C3 C 0.2153(3) 0.3258(3) 0.500000 0.0457(12) Uani 1 2 d S TU P . .
H3 H 0.190291 0.286007 0.500000 0.055 Uiso 1 2 calc R U P . .
C4 C 0.1820(2) 0.3862(3) 0.500000 0.0415(11) Uani 1 2 d S TU P A .
C5 C 0.2198(3) 0.4442(3) 0.500000 0.0497(13) Uani 1 2 d S TU P . .
C6 C 0.2884(3) 0.4403(3) 0.500000 0.0620(17) Uani 1 2 d S TU P . .
H6 H 0.313949 0.479798 0.500000 0.074 Uiso 1 2 calc R U P . .
C7 C 0.3197(3) 0.3800(3) 0.500000 0.0503(14) Uani 1 2 d S TU P . .
H7 H 0.366649 0.378024 0.500000 0.060 Uiso 1 2 calc R U P . .
C8 C 0.1908(3) 0.5126(3) 0.500000 0.0489(13) Uani 1 2 d S TU P . .
C9 C 0.1075(3) 0.3837(3) 0.500000 0.0393(11) Uani 1 2 d S TU P . .
In2 In 0.14073(2) 0.63219(2) 0.500000 0.03561(17) Uani 1 2 d S TU P C .
N1 N -0.0293(2) 0.3724(2) 0.500000 0.0397(10) Uani 1 2 d S TU P . .
O1 O 0.2789(2) 0.20550(18) 0.500000 0.0528(11) Uani 1 2 d S TU P . .
O2 O 0.3770(2) 0.25059(19) 0.500000 0.0512(10) Uani 1 2 d S TU P . .
O4 O 0.1337(2) 0.5211(2) 0.500000 0.115(2) Uani 1 2 d S TU P . .
O5 O 0.2257(2) 0.5606(2) 0.500000 0.102(2) Uani 1 2 d S TU P . .
N2 N 0.033(2) 0.475(3) 0.2936(15) 0.45(3) Uani 0.5 1 d D U P B -1
H2A H -0.003054 0.460123 0.273805 0.534 Uiso 0.5 1 calc R U P B -1
H2B H 0.054368 0.506262 0.272338 0.534 Uiso 0.5 1 calc R U P B -1
C23 C 0.017(4) 0.497489 0.352(2) 0.47(3) Uani 0.5 1 d D U P B -1
H23A H -0.013599 0.535176 0.349598 0.699 Uiso 0.5 1 calc R U P B -1
H23B H -0.004419 0.461524 0.373916 0.699 Uiso 0.5 1 calc R U P B -1
H23C H 0.057286 0.511103 0.372340 0.699 Uiso 0.5 1 calc R U P B -1
C24 C 0.077(3) 0.420770 0.310(3) 0.47(3) Uani 0.5 1 d D U P B -1
H24A H 0.093593 0.398721 0.275032 0.701 Uiso 0.5 1 calc R U P B -1
H24B H 0.114371 0.438434 0.332611 0.701 Uiso 0.5 1 calc R U P B -1
H24C H 0.052666 0.388855 0.334187 0.701 Uiso 0.5 1 calc R U P B -1
C1_2 C 0.1744(5) 0.6288(7) 0.3722(4) 0.068(3) Uani 0.5 1 d . U P C -1
C13_2 C 0.1015(8) 0.6252(10) 0.1264(7) 0.105(4) Uani 0.5 1 d . U P C -1
C2_2 C 0.1220(5) 0.6345(7) 0.1906(4) 0.120(4) Uani 0.5 1 d G U P C -1
C3_2 C 0.1847(4) 0.6143(7) 0.2082(4) 0.102(4) Uani 0.5 1 d G U P C -1
H3_2 H 0.216582 0.601576 0.179861 0.123 Uiso 0.5 1 calc R U P C -1
C4_2 C 0.2006(3) 0.6125(6) 0.2672(4) 0.096(3) Uani 0.5 1 d G U P C -1
H4_2 H 0.243388 0.598678 0.279182 0.115 Uiso 0.5 1 calc R U P C -1
C5_2 C 0.1539(5) 0.6311(7) 0.3086(3) 0.094(3) Uani 0.5 1 d G U P C -1
C6_2 C 0.0913(4) 0.6513(7) 0.2910(4) 0.115(4) Uani 0.5 1 d G U P C -1
H6_2 H 0.059355 0.664016 0.319323 0.138 Uiso 0.5 1 calc R U P C -1
C7_2 C 0.0753(4) 0.6531(6) 0.2320(5) 0.142(4) Uani 0.5 1 d DG U P C -1
C8_2 C 0.0079(6) 0.6745(9) 0.2092(5) 0.233(6) Uani 0.5 1 d DG U P C -1
C9_2 C -0.0064(9) 0.7300(9) 0.1758(9) 0.271(7) Uani 0.5 1 d G U P C -1
H9_2 H 0.027978 0.759546 0.164837 0.325 Uiso 0.5 1 calc R U P C -1
C10_2 C -0.0711(12) 0.7424(11) 0.1584(9) 0.256(7) Uani 0.5 1 d G U P C -1
H10_2 H -0.080950 0.780393 0.135542 0.307 Uiso 0.5 1 calc R U P C -1
N1_2 N -0.1215(7) 0.6992(15) 0.1744(9) 0.273(7) Uani 0.5 1 d G U P C -1
C11_2 C -0.1071(9) 0.6436(13) 0.2078(12) 0.269(7) Uani 0.5 1 d G U P C -1
H11_2 H -0.141522 0.614126 0.218739 0.323 Uiso 0.5 1 calc R U P C -1
C12_2 C -0.0424(11) 0.6313(9) 0.2252(9) 0.257(6) Uani 0.5 1 d G U P C -1
H12_2 H -0.032595 0.593278 0.248035 0.308 Uiso 0.5 1 calc R U P C -1
O2_2 O 0.0431(6) 0.6168(9) 0.1143(5) 0.167(5) Uani 0.5 1 d . U P C -1
O1_2 O 0.2270(4) 0.6056(6) 0.3880(4) 0.104(3) Uani 0.5 1 d . U P C -1
O1A_2 O 0.13230(16) 0.64399(18) 0.40784(18) 0.0575(10) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
In In 0.1340 3.9149 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.5(7) . . ?
C10 C11 H11 118.8 . . ?
N1 C11 C10 122.4(7) . . ?
N1 C11 H11 118.8 . . ?
C13 C12 H12 119.0 . . ?
N1 C12 H12 119.0 . . ?
N1 C12 C13 121.9(7) . . ?
C12 C13 H13 120.9 . . ?
C9 C13 C12 118.3(7) . . ?
C9 C13 H13 120.9 . . ?
C2 C1 In2 173.0(4) . 5_546 ?
O1 C1 C2 117.1(5) . . ?
O1 C1 In2 55.9(3) . 5_546 ?
O2 C1 C2 121.0(5) . . ?
O2 C1 In2 66.0(3) . 5_546 ?
O2 C1 O1 121.9(5) . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 C7 118.9(5) . . ?
C7 C2 C1 121.6(5) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.1(5) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 118.1(5) . . ?
C3 C4 C9 116.9(5) . . ?
C5 C4 C9 125.0(4) . . ?
C4 C5 C8 124.0(5) . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 C8 116.2(5) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(5) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.5(5) . . ?
C6 C7 H7 119.7 . . ?
C5 C8 In2 179.8(4) . . ?
O4 C8 C5 121.5(5) . . ?
O4 C8 In2 58.8(3) . . ?
O4 C8 O5 117.5(6) . . ?
O5 C8 C5 121.1(5) . . ?
O5 C8 In2 58.7(3) . . ?
C10 C9 C13 118.9(6) . . ?
C10 C9 C4 119.5(5) . . ?
C13 C9 C4 121.4(4) . . ?
C8 In2 C1 137.99(18) . 5_556 ?
N1 In2 C1 111.63(16) 9_566 5_556 ?
N1 In2 C8 110.38(16) 9_566 . ?
N1 In2 O2 83.83(14) 9_566 5_556 ?
O1 In2 C1 28.34(16) 5_556 5_556 ?
O1 In2 C8 109.65(16) 5_556 . ?
O1 In2 N1 139.97(15) 5_556 9_566 ?
O1 In2 O2 56.14(14) 5_556 5_556 ?
O1 In2 O4 135.98(16) 5_556 . ?
O1 In2 O5 82.47(17) 5_556 . ?
O2 In2 C1 27.80(15) 5_556 5_556 ?
O2 In2 C8 165.79(16) 5_556 . ?
O4 In2 C1 164.31(17) . 5_556 ?
O4 In2 C8 26.32(17) . . ?
O4 In2 N1 84.06(17) . 9_566 ?
O4 In2 O2 167.88(17) . 5_556 ?
O5 In2 C1 110.81(18) . 5_556 ?
O5 In2 C8 27.18(17) . . ?
O5 In2 N1 137.56(16) . 9_566 ?
O5 In2 O2 138.61(16) . 5_556 ?
O5 In2 O4 53.51(17) . . ?
O1A_2 In2 C1 85.46(10) 10_556 5_556 ?
O1A_2 In2 C1 85.46(10) . 5_556 ?
O1A_2 In2 C8 97.70(10) 10_556 . ?
O1A_2 In2 C8 97.71(10) . . ?
O1A_2 In2 N1 85.68(9) 10_556 9_566 ?
O1A_2 In2 N1 85.68(9) . 9_566 ?
O1A_2 In2 O1 89.06(9) 10_556 5_556 ?
O1A_2 In2 O1 89.06(9) . 5_556 ?
O1A_2 In2 O2 82.96(10) . 5_556 ?
O1A_2 In2 O2 82.96(10) 10_556 5_556 ?
O1A_2 In2 O4 96.12(10) . . ?
O1A_2 In2 O4 96.12(10) 10_556 . ?
O1A_2 In2 O5 97.66(10) . . ?
O1A_2 In2 O5 97.65(10) 10_556 . ?
O1A_2 In2 O1A_2 164.19(19) . 10_556 ?
C11 N1 C12 118.9(6) . . ?
C11 N1 In2 122.2(4) . 9_566 ?
C12 N1 In2 119.0(4) . 9_566 ?
C1 O1 In2 95.8(3) . 5_546 ?
C1 O2 In2 86.2(3) . 5_546 ?
C8 O4 In2 94.9(4) . . ?
C8 O5 In2 94.1(4) . . ?
H2A N2 H2B 109.8 . . ?
C23 N2 H2A 112.2 . . ?
C23 N2 H2B 112.2 . . ?
C24 N2 H2A 112.2 . . ?
C24 N2 H2B 112.2 . . ?
C24 N2 C23 97.7(9) . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1_2 C1_2 C5_2 122.5(9) . . ?
O1_2 C1_2 O1A_2 120.5(9) . . ?
O1A_2 C1_2 C5_2 116.4(9) . . ?
O2_2 C13_2 C2_2 119.4(15) . . ?
C3_2 C2_2 C13_2 119.1(9) . . ?
C3_2 C2_2 C7_2 120.0 . . ?
C7_2 C2_2 C13_2 120.2(9) . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 C4_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C5_2 C4_2 C3_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 C1_2 117.5(7) . . ?
C4_2 C5_2 C6_2 120.0 . . ?
C6_2 C5_2 C1_2 122.5(7) . . ?
C5_2 C6_2 H6_2 120.0 . . ?
C5_2 C6_2 C7_2 120.0 . . ?
C7_2 C6_2 H6_2 120.0 . . ?
C2_2 C7_2 C8_2 116.7(6) . . ?
C6_2 C7_2 C2_2 120.0 . . ?
C6_2 C7_2 C8_2 123.3(6) . . ?
C9_2 C8_2 C7_2 127.3(12) . . ?
C9_2 C8_2 C12_2 120.0 . . ?
C12_2 C8_2 C7_2 112.7(12) . . ?
C8_2 C9_2 H9_2 120.0 . . ?
C10_2 C9_2 C8_2 120.0 . . ?
C10_2 C9_2 H9_2 120.0 . . ?
C9_2 C10_2 H10_2 120.0 . . ?
C9_2 C10_2 N1_2 120.0 . . ?
N1_2 C10_2 H10_2 120.0 . . ?
C10_2 N1_2 C11_2 120.0 . . ?
N1_2 C11_2 H11_2 120.0 . . ?
C12_2 C11_2 N1_2 120.0 . . ?
C12_2 C11_2 H11_2 120.0 . . ?
C8_2 C12_2 H12_2 120.0 . . ?
C11_2 C12_2 C8_2 120.0 . . ?
C11_2 C12_2 H12_2 120.0 . . ?
C1_2 O1A_2 In2 125.4(6) . . ?
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
C10 H10 0.9500 . ?
C10 C11 1.392(11) . ?
C10 C9 1.375(9) . ?
C11 H11 0.9500 . ?
C11 N1 1.312(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(10) . ?
C12 N1 1.357(8) . ?
C13 H13 0.9500 . ?
C13 C9 1.385(9) . ?
C1 C2 1.495(7) . ?
C1 In2 2.643(5) 5_546 ?
C1 O1 1.261(7) . ?
C1 O2 1.235(7) . ?
C2 C3 1.376(8) . ?
C2 C7 1.384(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(7) . ?
C4 C5 1.399(7) . ?
C4 C9 1.507(7) . ?
C5 C6 1.390(8) . ?
C5 C8 1.500(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(8) . ?
C7 H7 0.9500 . ?
C8 In2 2.621(5) . ?
C8 O4 1.167(7) . ?
C8 O5 1.201(7) . ?
In2 N1 2.254(5) 9_566 ?
In2 O1 2.199(4) 5_556 ?
In2 O2 2.420(4) 5_556 ?
In2 O4 2.250(5) . ?
In2 O5 2.246(5) . ?
In2 O1A_2 2.132(4) . ?
In2 O1A_2 2.132(4) 10_556 ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C23 1.457(8) . ?
N2 C24 1.456(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C1_2 C5_2 1.516(12) . ?
C1_2 O1_2 1.216(13) . ?
C1_2 O1A_2 1.219(11) . ?
C13_2 C2_2 1.541(17) . ?
C13_2 O2_2 1.225(17) . ?
C2_2 C3_2 1.3900 . ?
C2_2 C7_2 1.3900 . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.3900 . ?
C4_2 H4_2 0.9500 . ?
C4_2 C5_2 1.3900 . ?
C5_2 C6_2 1.3900 . ?
C6_2 H6_2 0.9500 . ?
C6_2 C7_2 1.3900 . ?
C7_2 C8_2 1.522(9) . ?
C8_2 C9_2 1.3900 . ?
C8_2 C12_2 1.3900 . ?
C9_2 H9_2 0.9500 . ?
C9_2 C10_2 1.3900 . ?
C10_2 H10_2 0.9500 . ?
C10_2 N1_2 1.3900 . ?
N1_2 C11_2 1.3900 . ?
C11_2 H11_2 0.9500 . ?
C11_2 C12_2 1.3900 . ?
C12_2 H12_2 0.9500 . ?
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
C10 C11 N1 C12 -3.3(12) . . . . ?
C10 C11 N1 In2 177.6(7) . . . 9_566 ?
C11 C10 C9 C13 1.8(12) . . . . ?
C11 C10 C9 C4 177.4(7) . . . . ?
C12 C13 C9 C10 -1.4(10) . . . . ?
C12 C13 C9 C4 -176.9(6) . . . . ?
C13 C12 N1 C11 3.7(10) . . . . ?
C13 C12 N1 In2 -177.2(6) . . . 9_566 ?
C1 C2 C3 C4 180.0 . . . . ?
C1 C2 C7 C6 180.0 . . . . ?
C2 C1 O1 In2 180.0 . . . 5_546 ?
C2 C1 O2 In2 180.0 . . . 5_546 ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C9 180.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C8 180.0 . . . . ?
C3 C4 C9 C10 -47.0(5) . . . . ?
C3 C4 C9 C13 128.4(5) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C8 O4 0.0 . . . . ?
C4 C5 C8 O5 180.0 . . . . ?
C5 C4 C9 C10 133.0(5) . . . . ?
C5 C4 C9 C13 -51.6(5) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C5 C8 O4 In2 180.0 . . . . ?
C5 C8 O5 In2 180.0 . . . . ?
C6 C5 C8 O4 180.0 . . . . ?
C6 C5 C8 O5 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C8 C5 C6 C7 180.0 . . . . ?
C9 C10 C11 N1 0.5(14) . . . . ?
C9 C4 C5 C6 180.0 . . . . ?
C9 C4 C5 C8 0.0 . . . . ?
N1 C12 C13 C9 -1.4(11) . . . . ?
O1 C1 C2 C3 0.0 . . . . ?
O1 C1 C2 C7 180.0 . . . . ?
O1 C1 O2 In2 0.0 . . . 5_546 ?
O2 C1 C2 C3 180.0 . . . . ?
O2 C1 C2 C7 0.0 . . . . ?
O2 C1 O1 In2 0.0 . . . 5_546 ?
O4 C8 O5 In2 0.0 . . . . ?
O5 C8 O4 In2 0.0 . . . . ?
C1_2 C5_2 C6_2 C7_2 179.4(13) . . . . ?
C13_2 C2_2 C3_2 C4_2 -170.0(14) . . . . ?
C13_2 C2_2 C7_2 C6_2 169.9(14) . . . . ?
C13_2 C2_2 C7_2 C8_2 -10.0(14) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C2_2 C7_2 C8_2 C9_2 -66.0(10) . . . . ?
C2_2 C7_2 C8_2 C12_2 113.9(10) . . . . ?
C3_2 C2_2 C7_2 C6_2 0.0 . . . . ?
C3_2 C2_2 C7_2 C8_2 -179.9(3) . . . . ?
C3_2 C4_2 C5_2 C1_2 -179.4(12) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C4_2 C5_2 C6_2 C7_2 0.0 . . . . ?
C5_2 C1_2 O1A_2 In2 170.4(8) . . . . ?
C5_2 C6_2 C7_2 C2_2 0.0 . . . . ?
C5_2 C6_2 C7_2 C8_2 179.8(3) . . . . ?
C6_2 C7_2 C8_2 C9_2 114.1(11) . . . . ?
C6_2 C7_2 C8_2 C12_2 -65.9(10) . . . . ?
C7_2 C2_2 C3_2 C4_2 0.0 . . . . ?
C7_2 C8_2 C9_2 C10_2 180.0(3) . . . . ?
C7_2 C8_2 C12_2 C11_2 -180.0(2) . . . . ?
C8_2 C9_2 C10_2 N1_2 0.0 . . . . ?
C9_2 C8_2 C12_2 C11_2 0.0 . . . . ?
C9_2 C10_2 N1_2 C11_2 0.0 . . . . ?
C10_2 N1_2 C11_2 C12_2 0.0 . . . . ?
N1_2 C11_2 C12_2 C8_2 0.0 . . . . ?
C12_2 C8_2 C9_2 C10_2 0.0 . . . . ?
O2_2 C13_2 C2_2 C3_2 150.7(16) . . . . ?
O2_2 C13_2 C2_2 C7_2 -19(2) . . . . ?
O1_2 C1_2 C5_2 C4_2 -7.3(18) . . . . ?
O1_2 C1_2 C5_2 C6_2 173.3(11) . . . . ?
O1_2 C1_2 O1A_2 In2 -1.1(17) . . . . ?
O1A_2 C1_2 C5_2 C4_2 -178.6(9) . . . . ?
O1A_2 C1_2 C5_2 C6_2 2.0(16) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.100 -0.137 -0.490 4467.4 869.3 ?
