#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:38:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/46/7104676.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_7104676
loop_
_publ_author_name
'Huh, Seong'
'Kwon, Tae-Hwan'
'Park, Noejung'
'Kim, Sung-Jin'
'Kim, Youngmee'
_publ_section_title
;
 Nanoporous In-MOF with multiple one-dimensional pores.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4953
_journal_page_last               4955
_journal_paper_doi               10.1039/b905138d
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C33 H38 In N2 O11'
_chemical_formula_weight         753.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.745(3)
_cell_length_b                   31.745(3)
_cell_length_c                   8.2835(15)
_cell_measurement_reflns_used    5717
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.54
_cell_volume                     8347.9(19)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART-CCD'
_diffrn_measurement_method       '/f and /w scans'
_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  0.1435
_diffrn_reflns_av_sigmaI/netI    0.1262
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            44090
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         1.521
_refine_diff_density_min         -2.405
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         8208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1052P)²+97.7812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2668
_refine_ls_wR_factor_ref         0.2812
_reflns_number_gt                4900
_reflns_number_total             8208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905138d.txt
_cod_data_source_block           InNaphDC
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P4/n
_cod_database_code               7104676
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.53458(2) 0.69304(2) 1.09690(8) 0.0210(2) Uani 1 1 d . . .
O11 O 0.5879(2) 0.6472(2) 1.0719(9) 0.0300(17) Uani 1 1 d . . .
O12 O 0.5705(2) 0.6850(2) 0.8635(8) 0.0291(17) Uani 1 1 d . . .
O13 O 0.5595(2) 0.7026(2) 1.3676(8) 0.0295(17) Uani 1 1 d . . .
O14 O 0.5827(2) 0.7391(2) 1.1632(9) 0.0290(17) Uani 1 1 d . . .
O21 O 0.5097(2) 0.7503(2) 0.9560(9) 0.0289(17) Uani 1 1 d . . .
O22 O 0.4847(2) 0.7358(2) 1.1935(9) 0.0310(18) Uani 1 1 d . . .
O23 O 0.4955(2) 0.6410(2) 1.2020(9) 0.0273(16) Uani 1 1 d . . .
O24 O 0.4833(2) 0.6592(2) 0.9531(9) 0.0301(17) Uani 1 1 d . . .
C11 C 0.5949(3) 0.6591(3) 0.9310(12) 0.024(2) Uani 1 1 d . . .
C12 C 0.6327(3) 0.6442(3) 0.8436(13) 0.027(2) Uani 1 1 d . . .
C13 C 0.6390(4) 0.6563(3) 0.6900(13) 0.033(3) Uani 1 1 d . . .
H13 H 0.6203 0.6753 0.6435 0.040 Uiso 1 1 calc R . .
C14 C 0.6731(3) 0.6411(3) 0.5967(13) 0.027(2) Uani 1 1 d . . .
C15 C 0.6796(4) 0.6519(4) 0.4337(14) 0.045(3) Uani 1 1 d . . .
H15 H 0.6618 0.6716 0.3863 0.054 Uiso 1 1 calc R . .
C16 C 0.7103(4) 0.6349(4) 0.3441(14) 0.039(3) Uani 1 1 d . . .
H16 H 0.7138 0.6425 0.2364 0.047 Uiso 1 1 calc R . .
C17 C 0.7378(3) 0.6048(3) 0.4191(13) 0.029(2) Uani 1 1 d . . .
C18 C 0.7346(3) 0.5949(3) 0.5774(12) 0.025(2) Uani 1 1 d . . .
H18 H 0.7540 0.5766 0.6240 0.030 Uiso 1 1 calc R . .
C19 C 0.7014(3) 0.6126(3) 0.6740(13) 0.030(3) Uani 1 1 d . . .
C110 C 0.6951(3) 0.6017(4) 0.8331(13) 0.032(3) Uani 1 1 d . . .
H110 H 0.7142 0.5838 0.8835 0.039 Uiso 1 1 calc R . .
C111 C 0.6615(3) 0.6165(3) 0.9184(13) 0.032(3) Uani 1 1 d . . .
H111 H 0.6576 0.6084 1.0253 0.038 Uiso 1 1 calc R . .
C112 C 0.5819(3) 0.7324(3) 1.3124(14) 0.026(2) Uani 1 1 d . . .
C21 C 0.4859(4) 0.7588(3) 1.0710(13) 0.029(2) Uani 1 1 d . . .
C22 C 0.4598(4) 0.7978(3) 1.0641(14) 0.032(3) Uani 1 1 d . . .
C23 C 0.4309(3) 0.8074(4) 1.1922(15) 0.035(3) Uani 1 1 d . . .
H23 H 0.4279 0.7888 1.2782 0.042 Uiso 1 1 calc R . .
C24 C 0.4082(4) 0.8429(4) 1.1884(14) 0.036(3) Uani 1 1 d . . .
H24 H 0.3900 0.8487 1.2734 0.043 Uiso 1 1 calc R . .
C25 C 0.4111(4) 0.8713(4) 1.0610(13) 0.033(3) Uani 1 1 d . . .
C26 C 0.4095(3) 0.6128(3) 0.9449(13) 0.030(3) Uani 1 1 d . . .
H26 H 0.4161 0.6309 0.8603 0.036 Uiso 1 1 calc R . .
C27 C 0.4359(4) 0.6094(3) 1.0701(13) 0.032(3) Uani 1 1 d . . .
C28 C 0.4276(3) 0.5818(3) 1.2006(13) 0.030(2) Uani 1 1 d . . .
H28 H 0.4458 0.5804 1.2884 0.036 Uiso 1 1 calc R . .
C29 C 0.3928(3) 0.5574(3) 1.1951(14) 0.032(3) Uani 1 1 d . . .
H29 H 0.3878 0.5383 1.2780 0.039 Uiso 1 1 calc R . .
C210 C 0.4396(3) 0.8637(3) 0.9349(13) 0.029(2) Uani 1 1 d . . .
C211 C 0.4630(4) 0.8261(3) 0.9427(13) 0.031(3) Uani 1 1 d . . .
H211 H 0.4819 0.8204 0.8595 0.037 Uiso 1 1 calc R . .
C212 C 0.4739(3) 0.6381(3) 1.0762(14) 0.029(2) Uani 1 1 d . . .
N1 N 0.5041(3) 0.6744(3) 0.6057(11) 0.045(3) Uani 1 1 d . . .
H1NA H 0.5241 0.6828 0.5358 0.054 Uiso 1 1 calc R . .
H1NB H 0.5136 0.6794 0.7063 0.054 Uiso 1 1 calc R . .
C1 C 0.4972(6) 0.6296(5) 0.5864(17) 0.074(5) Uani 1 1 d . . .
H1A H 0.4826 0.6246 0.4852 0.088 Uiso 1 1 calc R . .
H1B H 0.4791 0.6197 0.6729 0.088 Uiso 1 1 calc R . .
C2 C 0.5375(5) 0.6044(5) 0.588(2) 0.071(5) Uani 1 1 d . . .
H2A H 0.5575 0.6171 0.5158 0.106 Uiso 1 1 calc R . .
H2B H 0.5318 0.5761 0.5534 0.106 Uiso 1 1 calc R . .
H2C H 0.5489 0.6040 0.6952 0.106 Uiso 1 1 calc R . .
C3 C 0.4655(5) 0.6989(6) 0.5778(19) 0.078(6) Uani 1 1 d . . .
H3A H 0.4444 0.6917 0.6582 0.094 Uiso 1 1 calc R . .
H3B H 0.4541 0.6924 0.4720 0.094 Uiso 1 1 calc R . .
C4 C 0.4759(6) 0.7460(6) 0.5884(19) 0.088(7) Uani 1 1 d . . .
H4A H 0.4505 0.7617 0.6088 0.133 Uiso 1 1 calc R . .
H4B H 0.4881 0.7552 0.4884 0.133 Uiso 1 1 calc R . .
H4C H 0.4955 0.7507 0.6748 0.133 Uiso 1 1 calc R . .
N2 N 0.5685(4) 0.5167(3) 0.2845(14) 0.054(3) Uani 1 1 d . . .
C9 C 0.5409(6) 0.4933(6) 0.3635(19) 0.089(7) Uani 1 1 d . . .
O1 O 0.5523(6) 0.4640(5) 0.4552(17) 0.140(7) Uani 1 1 d . . .
C5 C 0.5530(6) 0.5486(4) 0.179(2) 0.074(5) Uani 1 1 d . . .
H5A H 0.5678 0.5746 0.2023 0.089 Uiso 1 1 calc R . .
H5B H 0.5234 0.5532 0.2029 0.089 Uiso 1 1 calc R . .
C6 C 0.5572(7) 0.5396(6) 0.007(2) 0.101(7) Uani 1 1 d . . .
H6A H 0.5864 0.5404 -0.0224 0.151 Uiso 1 1 calc R . .
H6B H 0.5419 0.5602 -0.0538 0.151 Uiso 1 1 calc R . .
H6C H 0.5460 0.5121 -0.0150 0.151 Uiso 1 1 calc R . .
C7 C 0.6152(5) 0.5104(5) 0.307(3) 0.087(6) Uani 1 1 d . . .
H7A H 0.6205 0.4815 0.3402 0.104 Uiso 1 1 calc R . .
H7B H 0.6295 0.5151 0.2055 0.104 Uiso 1 1 calc R . .
C8 C 0.6316(6) 0.5383(7) 0.426(3) 0.120(8) Uani 1 1 d . . .
H8A H 0.6311 0.5666 0.3848 0.180 Uiso 1 1 calc R . .
H8B H 0.6601 0.5305 0.4504 0.180 Uiso 1 1 calc R . .
H8C H 0.6148 0.5366 0.5218 0.180 Uiso 1 1 calc R . .
O1S O 0.3490(13) 0.6831(13) 0.330(5) 0.36(2) Uiso 1 1 d . . .
O2S O 0.3615(14) 0.7126(15) 0.005(6) 0.40(2) Uiso 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'
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
O14 In1 O22 89.9(3) . . ?
O14 In1 O23 141.5(3) . . ?
O22 In1 O23 85.2(3) . . ?
O14 In1 O11 86.0(3) . . ?
O22 In1 O11 164.3(3) . . ?
O23 In1 O11 88.6(2) . . ?
O14 In1 O12 86.5(3) . . ?
O22 In1 O12 137.1(3) . . ?
O23 In1 O12 121.9(3) . . ?
O11 In1 O12 57.8(3) . . ?
O14 In1 O24 160.7(3) . . ?
O22 In1 O24 88.1(3) . . ?
O23 In1 O24 57.4(3) . . ?
O11 In1 O24 100.6(3) . . ?
O12 In1 O24 82.0(3) . . ?
O14 In1 O21 80.7(3) . . ?
O22 In1 O21 57.2(3) . . ?
O23 In1 O21 126.1(3) . . ?
O11 In1 O21 136.5(3) . . ?
O12 In1 O21 80.1(3) . . ?
O24 In1 O21 82.1(3) . . ?
O14 In1 O13 56.6(3) . . ?
O22 In1 O13 79.7(3) . . ?
O23 In1 O13 85.0(3) . . ?
O11 In1 O13 85.4(3) . . ?
O12 In1 O13 130.4(3) . . ?
O24 In1 O13 141.4(2) . . ?
O21 In1 O13 119.2(2) . . ?
O14 In1 C11 84.0(3) . . ?
O22 In1 C11 165.1(3) . . ?
O23 In1 C11 108.0(3) . . ?
O11 In1 C11 28.7(3) . . ?
O12 In1 C11 29.1(3) . . ?
O24 In1 C11 93.1(3) . . ?
O21 In1 C11 108.3(3) . . ?
O13 In1 C11 107.7(3) . . ?
O14 In1 C212 169.1(3) . . ?
O22 In1 C212 84.7(3) . . ?
O23 In1 C212 28.7(3) . . ?
O11 In1 C212 96.7(3) . . ?
O12 In1 C212 103.9(3) . . ?
O24 In1 C212 28.8(3) . . ?
O21 In1 C212 104.0(3) . . ?
O13 In1 C212 113.0(3) . . ?
C11 In1 C212 103.5(3) . . ?
O14 In1 C21 84.2(3) . . ?
O22 In1 C21 28.6(3) . . ?
O23 In1 C21 107.1(3) . . ?
O11 In1 C21 163.8(3) . . ?
O12 In1 C21 108.6(3) . . ?
O24 In1 C21 84.9(3) . . ?
O21 In1 C21 28.5(3) . . ?
O13 In1 C21 99.9(3) . . ?
C11 In1 C21 136.7(3) . . ?
C212 In1 C21 95.3(3) . . ?
O14 In1 C112 28.1(3) . . ?
O22 In1 C112 82.7(3) . . ?
O23 In1 C112 113.6(3) . . ?
O11 In1 C112 86.6(3) . . ?
O12 In1 C112 110.2(3) . . ?
O24 In1 C112 167.9(3) . . ?
O21 In1 C112 99.4(3) . . ?
O13 In1 C112 28.6(3) . . ?
C11 In1 C112 97.8(3) . . ?
C212 In1 C112 141.3(3) . . ?
C21 In1 C112 90.8(3) . . ?
C11 O11 In1 91.4(6) . . ?
C11 O12 In1 90.2(6) . . ?
C112 O13 In1 86.7(6) . . ?
C112 O14 In1 96.8(6) . . ?
C21 O21 In1 89.5(6) . . ?
C21 O22 In1 92.4(6) . . ?
C212 O23 In1 92.0(6) . . ?
C212 O24 In1 89.7(6) . . ?
O11 C11 O12 120.2(9) . . ?
O11 C11 C12 120.3(9) . . ?
O12 C11 C12 119.4(9) . . ?
O11 C11 In1 59.9(5) . . ?
O12 C11 In1 60.7(5) . . ?
C12 C11 In1 172.7(7) . . ?
C13 C12 C111 119.9(10) . . ?
C13 C12 C11 119.4(10) . . ?
C111 C12 C11 120.7(9) . . ?
C12 C13 C14 122.2(10) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C15 C14 C13 123.5(10) . . ?
C15 C14 C19 119.6(10) . . ?
C13 C14 C19 116.9(10) . . ?
C16 C15 C14 122.7(11) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C15 C16 C17 118.1(11) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C18 C17 C16 121.9(10) . . ?
C18 C17 C112 120.8(10) . 3_654 ?
C16 C17 C112 117.2(10) . 3_654 ?
C17 C18 C19 120.3(10) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C110 C19 C14 119.8(10) . . ?
C110 C19 C18 122.7(10) . . ?
C14 C19 C18 117.4(10) . . ?
C111 C110 C19 121.6(11) . . ?
C111 C110 H110 119.2 . . ?
C19 C110 H110 119.2 . . ?
C110 C111 C12 119.5(10) . . ?
C110 C111 H111 120.2 . . ?
C12 C111 H111 120.2 . . ?
O14 C112 O13 119.6(9) . . ?
O14 C112 C17 117.9(9) . 4_566 ?
O13 C112 C17 122.3(10) . 4_566 ?
O14 C112 In1 55.1(5) . . ?
O13 C112 In1 64.7(5) . . ?
C17 C112 In1 168.6(7) 4_566 . ?
O21 C21 O22 120.9(9) . . ?
O21 C21 C22 119.2(10) . . ?
O22 C21 C22 119.9(10) . . ?
O21 C21 In1 62.0(5) . . ?
O22 C21 In1 59.0(5) . . ?
C22 C21 In1 176.3(8) . . ?
C211 C22 C23 117.2(10) . . ?
C211 C22 C21 122.5(10) . . ?
C23 C22 C21 120.2(10) . . ?
C24 C23 C22 120.3(10) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 121.9(11) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C210 119.8(10) . . ?
C24 C25 C26 122.8(11) . 8_667 ?
C210 C25 C26 117.4(10) . 8_667 ?
C27 C26 C25 121.1(10) . 7_567 ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 7_567 . ?
C26 C27 C28 121.6(10) . . ?
C26 C27 C212 118.6(10) . . ?
C28 C27 C212 119.7(10) . . ?
C29 C28 C27 118.8(10) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C210 121.3(10) . 7_567 ?
C28 C29 H29 119.4 . . ?
C210 C29 H29 119.4 7_567 . ?
C25 C210 C211 116.8(10) . . ?
C25 C210 C29 119.7(9) . 8_667 ?
C211 C210 C29 123.4(10) . 8_667 ?
C22 C211 C210 123.8(10) . . ?
C22 C211 H211 118.1 . . ?
C210 C211 H211 118.1 . . ?
O23 C212 O24 120.6(9) . . ?
O23 C212 C27 120.6(10) . . ?
O24 C212 C27 118.8(9) . . ?
O23 C212 In1 59.4(5) . . ?
O24 C212 In1 61.4(5) . . ?
C27 C212 In1 174.5(8) . . ?
C1 N1 C3 112.1(13) . . ?
C1 N1 H1NA 109.2 . . ?
C3 N1 H1NA 109.2 . . ?
C1 N1 H1NB 109.2 . . ?
C3 N1 H1NB 109.2 . . ?
H1NA N1 H1NB 107.9 . . ?
N1 C1 C2 112.9(12) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 109.1(13) . . ?
N1 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
N1 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C9 N2 C5 118.3(15) . . ?
C9 N2 C7 120.9(15) . . ?
C5 N2 C7 120.8(14) . . ?
O1 C9 N2 122(2) . . ?
N2 C5 C6 115.2(13) . . ?
N2 C5 H5A 108.5 . . ?
C6 C5 H5A 108.5 . . ?
N2 C5 H5B 108.5 . . ?
C6 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N2 111.4(14) . . ?
C8 C7 H7A 109.4 . . ?
N2 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
N2 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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 O14 2.186(7) . ?
In1 O22 2.234(7) . ?
In1 O23 2.241(7) . ?
In1 O11 2.242(7) . ?
In1 O12 2.259(7) . ?
In1 O24 2.286(7) . ?
In1 O21 2.300(7) . ?
In1 O13 2.397(7) . ?
In1 C11 2.591(10) . ?
In1 C212 2.603(10) . ?
In1 C21 2.605(10) . ?
In1 C112 2.646(10) . ?
O11 C11 1.247(12) . ?
O12 C11 1.260(12) . ?
O13 C112 1.269(12) . ?
O14 C112 1.254(13) . ?
O21 C21 1.245(12) . ?
O22 C21 1.250(12) . ?
O23 C212 1.250(12) . ?
O24 C212 1.256(12) . ?
C11 C12 1.481(14) . ?
C12 C13 1.344(15) . ?
C12 C111 1.411(14) . ?
C13 C14 1.416(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.408(15) . ?
C14 C19 1.425(14) . ?
C15 C16 1.338(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.436(15) . ?
C16 H16 0.9300 . ?
C17 C18 1.352(15) . ?
C17 C112 1.485(14) 3_654 ?
C18 C19 1.438(14) . ?
C18 H18 0.9300 . ?
C19 C110 1.377(15) . ?
C110 C111 1.362(14) . ?
C110 H110 0.9300 . ?
C111 H111 0.9300 . ?
C112 C17 1.485(14) 4_566 ?
C21 C22 1.492(14) . ?
C22 C211 1.353(15) . ?
C22 C23 1.435(15) . ?
C23 C24 1.337(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.391(15) . ?
C24 H24 0.9300 . ?
C25 C210 1.403(15) . ?
C25 C26 1.432(15) 8_667 ?
C26 C27 1.337(15) . ?
C26 C25 1.432(15) 7_567 ?
C26 H26 0.9300 . ?
C27 C28 1.418(15) . ?
C27 C212 1.513(13) . ?
C28 C29 1.348(14) . ?
C28 H28 0.9300 . ?
C29 C210 1.423(15) 7_567 ?
C29 H29 0.9300 . ?
C210 C211 1.409(15) . ?
C210 C29 1.423(15) 8_667 ?
C211 H211 0.9300 . ?
N1 C1 1.448(18) . ?
N1 C3 1.472(18) . ?
N1 H1NA 0.9000 . ?
N1 H1NB 0.9000 . ?
C1 C2 1.51(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.53(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
N2 C9 1.322(18) . ?
N2 C5 1.425(17) . ?
N2 C7 1.508(18) . ?
C9 O1 1.25(2) . ?
C5 C6 1.46(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.42(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
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 0.750 0.511 515 94 ' '
2 0.098 0.877 0.515 10 2 ' '
3 0.123 0.598 0.485 10 2 ' '
4 0.250 0.250 0.049 263 69 ' '
5 0.377 0.902 0.485 10 2 ' '
6 0.402 0.623 0.515 10 2 ' '
7 0.750 0.250 0.486 515 97 ' '
8 0.598 0.377 0.485 10 2 ' '
9 0.623 0.098 0.515 10 2 ' '
10 0.750 0.750 0.942 263 70 ' '
11 0.877 0.402 0.515 10 2 ' '
12 0.902 0.123 0.485 10 2 ' '
