#------------------------------------------------------------------------------
#$Date: 2023-02-24 10:48:04 +0200 (Fri, 24 Feb 2023) $
#$Revision: 281122 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/23/7712393.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_7712393
loop_
_publ_author_name
'Lv, Hongxiao'
'Fan, Liming'
'Hu, Tuoping'
'Jiao, Chenxu'
'Zhang, Xiutang'
_publ_section_title
;
 A highly robust cluster-based indium(III)-organic framework with
 efficient catalytic activity in cycloaddition of CO₂ and
 Knoevenagel condensation.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt04043c
_journal_year                    2023
_chemical_formula_moiety         '0.17(C348 H162 In24 N12 O156)'
_chemical_formula_sum            'C58 H27 In4 N2 O26'
_chemical_formula_weight         1627.09
_space_group_crystal_system      hexagonal
_space_group_IT_number           193
_space_group_name_Hall           '-P 6c 2'
_space_group_name_H-M_alt        'P 63/m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2d8zk7
_audit_creation_date             2022-10-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-10-15 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   22.1330(2)
_cell_length_b                   22.1330(2)
_cell_length_c                   38.3955(3)
_cell_measurement_reflns_used    26293
_cell_measurement_temperature    298
_cell_measurement_theta_max      76.3340
_cell_measurement_theta_min      3.2180
_cell_volume                     16288.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     95.00 173.00   1.00    2.20    --  106.49 125.00  30.00   78
  2  ω    103.00 178.00   1.00    2.20    --  106.49 111.00  64.00   75
  3  ω    105.00 178.00   1.00    2.20    --  106.49 108.00 170.00   73
  4  ω   -155.00 -75.00   1.00    2.20    --  -86.25-122.00 -42.00   80
  5  ω    -33.00  27.00   1.00    0.30    --  -48.45  27.00 -26.00   60
  6  ω    -27.00  27.00   1.00    0.30    --  -48.45  19.00 120.00   54
  7  ω     34.00 104.00   1.00    2.20    --  106.49 -77.00   0.00   70
  8  ω     40.00  66.00   1.00    2.20    --  106.49 -57.00 -60.00   26
  9  ω     38.00  64.00   1.00    2.20    --  106.49 -57.00-150.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0392345000
_diffrn_orient_matrix_UB_12      0.0798202000
_diffrn_orient_matrix_UB_13      -0.0047561000
_diffrn_orient_matrix_UB_21      0.0644668000
_diffrn_orient_matrix_UB_22      -0.0024217000
_diffrn_orient_matrix_UB_23      -0.0131752000
_diffrn_orient_matrix_UB_31      -0.0275651000
_diffrn_orient_matrix_UB_32      -0.0092955000
_diffrn_orient_matrix_UB_33      -0.0376115000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            56392
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.063
_diffrn_reflns_theta_max         67.063
_diffrn_reflns_theta_min         3.258
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.127
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.995
_exptl_crystal_description       block
_exptl_crystal_F_000             4758
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         5172
_refine_ls_number_restraints     163
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0572
_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)+(0.0643P)²+76.6842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4898
_reflns_number_total             5172
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt04043c2.cif
_cod_data_source_block           0329a30
_cod_original_cell_volume        16288.8(3)
_cod_database_code               7712393
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         EuCNO
_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   0.674
_shelx_estimated_absorpt_t_min   0.291
_diffrn_oxdiff_digest_frames
;
015a41a34abf3e983e7bc42b4ea465fb20005422d45
;
_diffrn_oxdiff_digest_hkl
;
01d2410a38173b1961f282ee48be2371df886b
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Restrained distances
 C13-C14 = C16-C17 = C17-C18
 1.37 with sigma of 0.02
 C13-C18
 1.38 with sigma of 0.02
 C14-C15 = C15-C16
 1.36 with sigma of 0.02
 C19-O2
 1.22 with sigma of 0.02
 C19-C20
 1.36 with sigma of 0.02
 C13-C17
 2.38 with sigma of 0.04
 C14-C16
 2.36 with sigma of 0.04
 C13-C15 = C15-C17 = C16-C18
 2.37 with sigma of 0.04
 C13-C14 \\sim C14-C15 \\sim C15-C16 \\sim C16-C17 \\sim C17-C18 \\sim C18-C13
 with sigma of 0.02
 C13-C17 \\sim C13-C15 \\sim C17-C15 \\sim C16-C14 \\sim C16-C18 \\sim C18-C14
 with sigma of 0.04
2. Restrained planarity
 C13, C14, C15, C16, C17, C18
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C9 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim O3 \\sim
O7: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
within 1.7A
C19 \\sim O2 \\sim C20: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.004 within 1.7A
Uanis(O1) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
4. Rigid body (RIGU) restrains
 C13, C14, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, O2, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O7)=1-FVAR(1)
 Sof(O3)=FVAR(1)
 Fixed Sof: C13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5) C16(0.25) C17(0.5)
 H17(0.5) C18(0.5) H18(0.5) C19(0.25) O2(0.5) C20(0.25) H20A(0.25) H20B(0.25)
 H20C(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15), C17(H17), C18(H18)
6.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.994
_oxdiff_exptl_absorpt_empirical_full_min 0.627
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'
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
In1 In 0.47793(3) 0.57863(3) 0.750000 0.03840(16) Uani 1 2 d S T P . .
In2 In 0.54616(3) 0.54616(3) 0.65624(2) 0.04342(18) Uani 1 2 d S T P . .
O1 O 0.52770(19) 0.52770(19) 0.78418(10) 0.0234(8) Uani 1 2 d S TU P . .
O4 O 0.4901(2) 0.92096(18) 0.65914(9) 0.0406(8) Uani 1 1 d . . . . .
O6 O 0.4971(2) 0.8858(2) 0.71244(9) 0.0517(10) Uani 1 1 d . . . . .
N1 N 0.6385(3) 1.000000 0.63364(14) 0.0430(14) Uani 1 2 d S T P . .
O8 O 0.4969(3) 0.6595(2) 0.70672(12) 0.0686(12) Uani 1 1 d . . . . .
C1 C 0.6101(4) 1.000000 0.56248(17) 0.0421(17) Uani 1 2 d S T P . .
C2 C 0.5084(3) 0.8907(2) 0.68044(12) 0.0365(11) Uani 1 1 d . . . . .
C3 C 0.5309(3) 0.7914(3) 0.68129(14) 0.0452(13) Uani 1 1 d . . . . .
H3 H 0.506300 0.777655 0.702143 0.054 Uiso 1 1 calc R . . . .
C4 C 0.5817(3) 0.8743(3) 0.63460(13) 0.0460(13) Uani 1 1 d . . . . .
C5 C 0.5431(3) 0.8531(3) 0.66542(12) 0.0402(12) Uani 1 1 d . . . . .
C6 C 0.6013(3) 0.9403(3) 0.61590(12) 0.0433(12) Uani 1 1 d . . . . .
C7 C 0.5546(4) 0.7504(3) 0.66666(15) 0.0541(15) Uani 1 1 d . . . . .
O9 O 0.3843(5) 0.6112(5) 0.750000 0.090(2) Uani 1 2 d S T P . .
C8 C 0.5867(3) 0.9386(3) 0.58102(13) 0.0479(13) Uani 1 1 d . . . . .
H8 H 0.560959 0.895929 0.569780 0.057 Uiso 1 1 calc R . . . .
C9 C 0.5641(5) 1.000000 0.4148(2) 0.0626(17) Uani 1 2 d S TU P . .
C10 C 0.6048(5) 0.8317(4) 0.62025(17) 0.072(2) Uani 1 1 d . . . . .
H10 H 0.629726 0.844867 0.599468 0.086 Uiso 1 1 calc R . . . .
C11 C 0.5916(5) 0.7704(4) 0.63613(17) 0.080(2) Uani 1 1 d . . . . .
H11 H 0.607684 0.742769 0.626163 0.096 Uiso 1 1 calc R . . . .
C12 C 0.5394(4) 0.6816(3) 0.68248(16) 0.0565(16) Uani 1 1 d . . . . .
O5 O 0.5705(3) 0.6522(2) 0.67003(13) 0.0748(14) Uani 1 1 d . . . . .
C13 C 0.5967(7) 1.0007(8) 0.52459(17) 0.0533(16) Uani 0.5 1 d D U . A -1
C14 C 0.5877(6) 0.9456(6) 0.5039(2) 0.0597(19) Uani 0.5 1 d D U . A -1
H14 H 0.588985 0.908231 0.514144 0.072 Uiso 0.5 1 calc R . . A -1
C15 C 0.5769(7) 0.9445(6) 0.4688(2) 0.061(2) Uani 0.5 1 d D U . A -1
H15 H 0.570276 0.906552 0.455491 0.074 Uiso 0.5 1 calc R . . A -1
C16 C 0.5760(7) 1.0001(8) 0.45325(18) 0.0570(15) Uani 0.5 1 d DS TU P A -1
C17 C 0.5858(8) 1.0561(6) 0.4733(2) 0.0567(19) Uani 0.5 1 d D U . A -1
H17 H 0.585539 1.093786 0.462723 0.068 Uiso 0.5 1 calc R . . A -1
C18 C 0.5961(7) 1.0568(6) 0.5089(2) 0.0557(19) Uani 0.5 1 d D U . A -1
H18 H 0.602521 1.094711 0.522175 0.067 Uiso 0.5 1 calc R . . A -1
O3 O 0.5687(10) 1.0523(5) 0.4007(3) 0.063(3) Uani 0.52(2) 1 d . U . A 1
O7 O 0.5485(10) 0.9449(6) 0.3969(3) 0.061(3) Uani 0.48(2) 1 d . U . A 2
C19 C 0.6518(8) 0.6547(12) 0.7467(10) 0.071(3) Uani 0.25 1 d D U . B -1
O2 O 0.5979(4) 0.6584(5) 0.7489(10) 0.067(2) Uani 0.5 1 d D U . B -1
C20 C 0.7226(10) 0.7056(13) 0.7389(6) 0.075(4) Uani 0.25 1 d D U . B -1
H20A H 0.730829 0.704817 0.714435 0.113 Uiso 0.25 1 calc GR . . B -1
H20B H 0.753443 0.694983 0.751732 0.113 Uiso 0.25 1 calc GR . . B -1
H20C H 0.731101 0.751064 0.745427 0.113 Uiso 0.25 1 calc GR . . B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 In1 O1 68.42(16) 16_557 . ?
O1 In1 O6 74.97(14) . 18_567 ?
O1 In1 O6 115.69(15) 16_557 18_567 ?
O1 In1 O6 115.69(15) . 3_565 ?
O1 In1 O6 74.97(14) 16_557 3_565 ?
O1 In1 O9 142.65(12) . . ?
O1 In1 O9 142.65(12) 16_557 . ?
O1 In1 O2 73.9(6) 16_557 . ?
O1 In1 O2 75.1(5) . . ?
O6 In1 O6 76.08(19) 3_565 18_567 ?
O6 In1 O9 71.6(2) 18_567 . ?
O6 In1 O9 71.6(2) 3_565 . ?
O6 In1 O2 139.6(9) 3_565 . ?
O6 In1 O2 141.6(9) 18_567 . ?
O8 In1 O1 145.84(17) . . ?
O8 In1 O1 91.28(15) 16_557 . ?
O8 In1 O1 145.84(17) 16_557 16_557 ?
O8 In1 O1 91.28(15) . 16_557 ?
O8 In1 O6 139.11(16) 16_557 3_565 ?
O8 In1 O6 139.11(16) . 18_567 ?
O8 In1 O6 82.74(16) . 3_565 ?
O8 In1 O6 82.74(16) 16_557 18_567 ?
O8 In1 O8 91.4(2) 16_557 . ?
O8 In1 O9 68.67(19) 16_557 . ?
O8 In1 O9 68.67(19) . . ?
O8 In1 O2 72.9(7) . . ?
O8 In1 O2 74.4(8) 16_557 . ?
O2 In1 O9 124.8(3) . . ?
O1 In2 O3 152.7(3) 16_557 15_656 ?
O1 In2 O3 152.7(3) 16_557 12_566 ?
O1 In2 O7 152.7(3) 16_557 15_656 ?
O1 In2 O7 152.7(3) 16_557 12_566 ?
O4 In2 O1 79.70(12) 24_655 16_557 ?
O4 In2 O1 79.70(12) 3_565 16_557 ?
O4 In2 O4 84.1(2) 24_655 3_565 ?
O4 In2 O3 107.4(5) 3_565 12_566 ?
O4 In2 O3 75.0(4) 24_655 12_566 ?
O4 In2 O3 75.0(4) 3_565 15_656 ?
O4 In2 O3 107.4(5) 24_655 15_656 ?
O4 In2 O7 122.9(4) 24_655 12_566 ?
O4 In2 O7 122.9(4) 3_565 15_656 ?
O4 In2 O7 87.2(4) 24_655 15_656 ?
O4 In2 O7 87.2(4) 3_565 12_566 ?
O5 In2 O1 83.00(15) . 16_557 ?
O5 In2 O1 82.99(15) 22 16_557 ?
O5 In2 O4 89.87(18) 22 24_655 ?
O5 In2 O4 162.43(16) . 24_655 ?
O5 In2 O4 89.87(18) . 3_565 ?
O5 In2 O4 162.43(16) 22 3_565 ?
O5 In2 O5 91.0(3) . 22 ?
O5 In2 O3 122.6(4) . 12_566 ?
O5 In2 O3 86.8(4) . 15_656 ?
O5 In2 O3 122.6(4) 22 15_656 ?
O5 In2 O3 86.8(4) 22 12_566 ?
O5 In2 O7 109.8(5) . 15_656 ?
O5 In2 O7 73.1(4) 22 15_656 ?
O5 In2 O7 109.8(5) 22 12_566 ?
O5 In2 O7 73.1(4) . 12_566 ?
O3 In2 O3 49.3(5) 15_656 12_566 ?
O7 In2 O3 54.4(3) 12_566 12_566 ?
O7 In2 O3 18.2(3) 15_656 12_566 ?
In1 O1 In1 111.57(16) . 7_556 ?
In2 O1 In1 123.54(8) 16_557 7_556 ?
In2 O1 In1 123.54(8) 16_557 . ?
C2 O4 In2 141.6(3) . 2_665 ?
C2 O6 In1 136.1(4) . 2_665 ?
C6 N1 C6 117.1(6) 23_675 . ?
C12 O8 In1 130.7(4) . . ?
C8 C1 C8 116.4(6) 23_675 . ?
C8 C1 C13 121.3(7) 23_675 . ?
C8 C1 C13 122.3(7) . . ?
O4 C2 O6 126.0(5) . . ?
O4 C2 C5 116.1(4) . . ?
O6 C2 C5 117.7(4) . . ?
C5 C3 H3 119.4 . . ?
C7 C3 H3 119.4 . . ?
C7 C3 C5 121.1(5) . . ?
C5 C4 C6 124.8(5) . . ?
C10 C4 C5 118.5(5) . . ?
C10 C4 C6 116.7(5) . . ?
C3 C5 C2 118.2(4) . . ?
C3 C5 C4 119.2(5) . . ?
C4 C5 C2 122.3(4) . . ?
N1 C6 C4 117.2(4) . . ?
N1 C6 C8 122.8(5) . . ?
C8 C6 C4 119.7(5) . . ?
C3 C7 C12 122.3(5) . . ?
C11 C7 C3 120.0(5) . . ?
C11 C7 C12 117.7(5) . . ?
C1 C8 H8 119.8 . . ?
C6 C8 C1 120.5(5) . . ?
C6 C8 H8 119.8 . . ?
O3 C9 C16 120.0(8) . . ?
O3 C9 C16 120.2(9) 23_675 . ?
O3 C9 O3 108.3(14) . 23_675 ?
O3 C9 O7 120.6(8) 23_675 23_675 ?
O3 C9 O7 34.8(6) . 23_675 ?
C4 C10 H10 119.2 . . ?
C11 C10 C4 121.5(6) . . ?
C11 C10 H10 119.2 . . ?
C7 C11 C10 119.7(6) . . ?
C7 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
O8 C12 C7 116.2(6) . . ?
O8 C12 O5 126.0(6) . . ?
O5 C12 C7 117.7(6) . . ?
C12 O5 In2 137.8(5) . . ?
C14 C13 C1 119.7(8) . . ?
C14 C13 C18 118.5(7) . . ?
C18 C13 C1 121.8(8) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 121.9(9) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.5(8) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C9 120.4(9) . . ?
C15 C16 C17 119.7(7) . . ?
C17 C16 C9 119.9(9) . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(8) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 H18 120.2 . . ?
C17 C18 C13 119.6(8) . . ?
C17 C18 H18 120.2 . . ?
C9 O3 In2 92.8(7) . 14_566 ?
C9 O7 In2 92.1(7) . 14_566 ?
O2 C19 C20 132(2) . . ?
C19 O2 In1 135.9(12) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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
In1 O1 2.334(2) 16_557 ?
In1 O1 2.334(2) . ?
In1 O6 2.340(4) 3_565 ?
In1 O6 2.340(4) 18_567 ?
In1 O8 2.321(4) . ?
In1 O8 2.321(4) 16_557 ?
In1 O9 2.513(7) . ?
In1 O2 2.342(8) . ?
In2 O1 2.324(4) 16_557 ?
In2 O4 2.263(3) 3_565 ?
In2 O4 2.263(3) 24_655 ?
In2 O5 2.195(4) . ?
In2 O5 2.195(4) 22 ?
In2 O3 2.405(11) 12_566 ?
In2 O3 2.405(10) 15_656 ?
In2 O7 2.392(11) 12_566 ?
In2 O7 2.392(11) 15_656 ?
O4 C2 1.246(6) . ?
O6 C2 1.248(6) . ?
N1 C6 1.342(6) 23_675 ?
N1 C6 1.342(6) . ?
O8 C12 1.237(8) . ?
C1 C8 1.385(6) . ?
C1 C8 1.385(6) 23_675 ?
C1 C13 1.487(9) . ?
C2 C5 1.503(7) . ?
C3 H3 0.9300 . ?
C3 C5 1.393(7) . ?
C3 C7 1.374(8) . ?
C4 C5 1.396(7) . ?
C4 C6 1.484(7) . ?
C4 C10 1.392(8) . ?
C6 C8 1.374(7) . ?
C7 C11 1.370(9) . ?
C7 C12 1.514(8) . ?
C8 H8 0.9300 . ?
C9 C16 1.497(10) . ?
C9 O3 1.237(11) . ?
C9 O3 1.237(11) 23_675 ?
C9 O7 1.288(13) 23_675 ?
C9 O7 1.288(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(9) . ?
C11 H11 0.9300 . ?
C12 O5 1.253(8) . ?
C13 C14 1.384(10) . ?
C13 C18 1.387(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(10) . ?
C16 C17 1.379(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(9) . ?
C18 H18 0.9300 . ?
C19 O2 1.24(2) . ?
C19 C20 1.432(17) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
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
In1 O6 C2 O4 17.7(9) 2_665 . . . ?
In1 O6 C2 C5 -158.1(4) 2_665 . . . ?
In1 O8 C12 C7 -159.9(4) . . . . ?
In1 O8 C12 O5 20.2(10) . . . . ?
In2 O4 C2 O6 17.6(9) 2_665 . . . ?
In2 O4 C2 C5 -166.6(4) 2_665 . . . ?
O4 C2 C5 C3 -145.3(5) . . . . ?
O4 C2 C5 C4 28.9(8) . . . . ?
O6 C2 C5 C3 31.0(7) . . . . ?
O6 C2 C5 C4 -154.9(5) . . . . ?
N1 C6 C8 C1 -0.4(10) . . . . ?
O8 C12 O5 In2 41.1(11) . . . . ?
C1 C13 C14 C15 -178.4(12) . . . . ?
C1 C13 C18 C17 177.7(12) . . . . ?
C3 C7 C11 C10 0.0(13) . . . . ?
C3 C7 C12 O8 9.2(10) . . . . ?
C3 C7 C12 O5 -170.9(6) . . . . ?
C4 C6 C8 C1 -174.2(7) . . . . ?
C4 C10 C11 C7 0.3(14) . . . . ?
C5 C3 C7 C11 0.7(11) . . . . ?
C5 C3 C7 C12 -177.3(6) . . . . ?
C5 C4 C6 N1 57.9(9) . . . . ?
C5 C4 C6 C8 -127.9(6) . . . . ?
C5 C4 C10 C11 -1.3(12) . . . . ?
C6 N1 C6 C4 174.7(4) 23_675 . . . ?
C6 N1 C6 C8 0.7(11) 23_675 . . . ?
C6 C4 C5 C2 8.9(9) . . . . ?
C6 C4 C5 C3 -177.1(5) . . . . ?
C6 C4 C10 C11 177.8(8) . . . . ?
C7 C3 C5 C2 172.6(6) . . . . ?
C7 C3 C5 C4 -1.7(9) . . . . ?
C7 C12 O5 In2 -138.8(5) . . . . ?
C8 C1 C8 C6 0.0(12) 23_675 . . . ?
C8 C1 C13 C14 151.4(10) 23_675 . . . ?
C8 C1 C13 C14 -27.3(14) . . . . ?
C8 C1 C13 C18 155.7(11) . . . . ?
C8 C1 C13 C18 -25.6(16) 23_675 . . . ?
C9 C16 C17 C18 179.2(13) . . . . ?
C10 C4 C5 C2 -172.1(6) . . . . ?
C10 C4 C5 C3 2.0(9) . . . . ?
C10 C4 C6 N1 -121.2(7) . . . . ?
C10 C4 C6 C8 53.0(9) . . . . ?
C11 C7 C12 O8 -168.8(7) . . . . ?
C11 C7 C12 O5 11.1(10) . . . . ?
C12 C7 C11 C10 178.1(8) . . . . ?
C13 C1 C8 C6 178.8(7) . . . . ?
C13 C14 C15 C16 1.0(15) . . . . ?
C14 C13 C18 C17 1(2) . . . . ?
C14 C15 C16 C9 -179.8(11) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C16 C9 O3 In2 178.0(9) . . . 14_566 ?
C16 C17 C18 C13 0(2) . . . . ?
C18 C13 C14 C15 -1.3(15) . . . . ?
O3 C9 C16 C15 47(2) 23_675 . . . ?
O3 C9 C16 C15 -174.4(16) . . . . ?
O3 C9 C16 C17 6(2) . . . . ?
O3 C9 C16 C17 -133.2(17) 23_675 . . . ?
O3 C9 O3 In2 -38.6(19) 23_675 . . 14_566 ?
O7 C9 O7 In2 -34(2) 23_675 . . 14_566 ?
C20 C19 O2 In1 165(3) . . . . ?
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 -0.255 -0.785 -0.290 9300.3 1796.0 ?
