#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:25:21 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230151 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/01/1550183.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_1550183
loop_
_publ_author_name
'Maka, Vijay Kumar'
'Mukhopadhyay, Arindam'
'Savitha, Govardhan'
'Moorthy, Jarugu Narasimha'
_publ_section_title
;
 Fluorescent 2D metal-organic framework nanosheets (MONs): design,
 synthesis and sensing of explosive nitroaromatic compounds (NACs).
;
_journal_issue                   47
_journal_name_full               Nanoscale
_journal_page_first              22389
_journal_page_last               22399
_journal_paper_doi               10.1039/c8nr04992k
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C72  H53  In2 N5 O14, 2(C3 H7 N O)'
_chemical_formula_sum            'C78 H67 In2 N7 O16'
_chemical_formula_weight         1588.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 98.488(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.254(3)
_cell_length_b                   22.981(3)
_cell_length_c                   17.777(2)
_cell_measurement_reflns_used    115
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      8
_cell_volume                     9396(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1238
_diffrn_reflns_av_unetI/netI     0.1141
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39236
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.090
_diffrn_reflns_theta_max         25.090
_diffrn_reflns_theta_min         2.117
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.986
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         8345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2638
_refine_ls_wR_factor_ref         0.3074
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4818
_reflns_number_total             8345
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nr04992k2.cif
_cod_data_source_block           11mayb_sq
_cod_depositor_comments          'Adding full bibliography for 1550183.cif.'
_cod_database_code               1550183
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_refinement_flags_occupancy
In1 In 0.24833(3) 0.04977(3) 0.48118(3) 0.0350(3) Uani 1 1 d . . .
O1 O 0.2571(3) 0.1137(3) 0.3932(3) 0.060(2) Uani 1 1 d . . .
N1 N 0.1541(3) 0.2078(3) 0.0623(4) 0.0336(18) Uani 1 1 d . . .
C1 C 0.2103(4) 0.0989(4) 0.3496(5) 0.033(2) Uani 1 1 d . . .
O2 O 0.1804(3) 0.0594(3) 0.3719(4) 0.0503(19) Uani 1 1 d . . .
N2 N 0.000000 -0.2569(4) -0.250000 0.035(3) Uani 1 2 d S T P
C2 C 0.1961(3) 0.1269(3) 0.2744(4) 0.0253(19) Uani 1 1 d . . .
O3 O 0.2180(3) 0.4775(3) 0.0841(3) 0.0425(16) Uani 1 1 d . . .
N3 N 0.0748(6) 0.0413(6) 0.5279(8) 0.107(2) Uani 1 1 d . . .
C3 C 0.2312(4) 0.1683(4) 0.2518(5) 0.030(2) Uani 1 1 d . . .
H3 H 0.264796 0.178811 0.284000 0.036 Uiso 1 1 calc R U .
O4 O 0.2317(3) 0.4612(3) -0.0306(4) 0.0406(16) Uani 1 1 d . . .
C4 C 0.2186(4) 0.1947(4) 0.1830(5) 0.037(2) Uani 1 1 d . . .
H4 H 0.243830 0.222504 0.168447 0.044 Uiso 1 1 calc R U .
O5 O 0.2288(3) -0.3798(3) -0.0710(4) 0.0473(17) Uani 1 1 d . . .
N5 N 0.3354(6) 0.3654(7) 0.2599(8) 0.118(2) Uani 1 1 d . . .
C5 C 0.1673(3) 0.1804(4) 0.1336(4) 0.0257(19) Uani 1 1 d . . .
O6 O 0.1589(3) -0.4295(3) -0.0285(4) 0.0446(17) Uani 1 1 d . . .
C6 C 0.1320(4) 0.1381(4) 0.1573(5) 0.036(2) Uani 1 1 d . . .
H6 H 0.097653 0.128158 0.126227 0.043 Uiso 1 1 calc R U .
O7 O 0.1700(5) 0.0378(5) 0.5333(6) 0.107(2) Uani 1 1 d . . .
C7 C 0.1467(3) 0.1102(4) 0.2264(5) 0.034(2) Uani 1 1 d . . .
H7 H 0.123377 0.080433 0.240404 0.041 Uiso 1 1 calc R U .
O8 O 0.3386(5) 0.2734(6) 0.2068(6) 0.118(2) Uani 1 1 d . . .
C8 C 0.2161(4) 0.4435(4) 0.0294(5) 0.029(2) Uani 1 1 d . . .
C9 C 0.1975(4) 0.3840(4) 0.0354(4) 0.030(2) Uani 1 1 d . . .
C10 C 0.1781(4) 0.3644(4) 0.1021(5) 0.038(2) Uani 1 1 d . . .
H10 H 0.175551 0.390597 0.141319 0.045 Uiso 1 1 calc R U .
C11 C 0.1629(5) 0.3074(4) 0.1106(5) 0.044(2) Uani 1 1 d . . .
H11 H 0.149300 0.295392 0.154732 0.053 Uiso 1 1 calc R U .
C12 C 0.1679(4) 0.2672(4) 0.0522(4) 0.0274(19) Uani 1 1 d . . .
C13 C 0.1841(3) 0.2859(4) -0.0137(5) 0.029(2) Uani 1 1 d . . .
H13 H 0.185871 0.259832 -0.053279 0.035 Uiso 1 1 calc R U .
C14 C 0.1979(4) 0.3435(4) -0.0225(5) 0.034(2) Uani 1 1 d . . .
H14 H 0.207941 0.355685 -0.068695 0.041 Uiso 1 1 calc R U .
C15 C 0.1246(3) 0.1755(4) -0.0002(4) 0.029(2) Uani 1 1 d . . .
C16 C 0.1431(4) 0.1225(4) -0.0189(4) 0.030(2) Uani 1 1 d . . .
H16 H 0.175429 0.106009 0.010426 0.036 Uiso 1 1 calc R U .
C17 C 0.1145(3) 0.0917(4) -0.0816(4) 0.0252(18) Uani 1 1 d . . .
H17 H 0.128214 0.055311 -0.093193 0.030 Uiso 1 1 calc R U .
C18 C 0.0665(3) 0.1145(4) -0.1261(4) 0.029(2) Uani 1 1 d . . .
C19 C 0.0489(4) 0.1710(4) -0.1070(5) 0.035(2) Uani 1 1 d . . .
H19 H 0.017346 0.188329 -0.136993 0.041 Uiso 1 1 calc R U .
C20 C 0.0765(4) 0.2004(4) -0.0468(5) 0.036(2) Uani 1 1 d . . .
H20 H 0.063778 0.237412 -0.035815 0.043 Uiso 1 1 calc R U .
C21 C 0.1741(4) -0.3903(5) -0.0691(5) 0.040(3) Uani 1 1 d . . .
C22 C 0.1309(4) -0.3536(4) -0.1175(5) 0.037(2) Uani 1 1 d . . .
C23 C 0.1447(4) -0.3066(4) -0.1568(5) 0.037(2) Uani 1 1 d . . .
H23 H 0.183597 -0.296324 -0.154063 0.045 Uiso 1 1 calc R U .
C24 C 0.1038(4) -0.2737(4) -0.2003(5) 0.037(2) Uani 1 1 d . . .
H24 H 0.114920 -0.241746 -0.226804 0.044 Uiso 1 1 calc R U .
C25 C 0.0458(4) -0.2882(4) -0.2049(5) 0.039(2) Uani 1 1 d . . .
C26 C 0.0292(4) -0.3391(4) -0.1662(6) 0.053(3) Uani 1 1 d . . .
H26 H -0.009370 -0.351094 -0.172043 0.064 Uiso 1 1 calc R U .
C27 C 0.0712(4) -0.3694(4) -0.1208(6) 0.047(3) Uani 1 1 d . . .
H27 H 0.060979 -0.400418 -0.091971 0.057 Uiso 1 1 calc R U .
C28 C 0.000000 -0.1965(6) -0.250000 0.041(3) Uani 1 2 d S T P
C29 C 0.0223(3) -0.1650(4) -0.1846(5) 0.032(2) Uani 1 1 d . . .
H29 H 0.037307 -0.184449 -0.140140 0.039 Uiso 1 1 calc R U .
C30 C 0.0218(4) -0.1062(4) -0.1866(5) 0.040(2) Uani 1 1 d . . .
H30 H 0.037087 -0.086358 -0.142553 0.048 Uiso 1 1 calc R U .
C31 C 0.000000 -0.0737(5) -0.250000 0.032(3) Uani 1 2 d S T P
C32 C 0.000000 -0.0094(5) -0.250000 0.030(3) Uani 1 2 d S T P
C33 C 0.0335(3) 0.0231(4) -0.1918(4) 0.031(2) Uani 1 1 d . . .
H33 H 0.056253 0.003112 -0.152727 0.037 Uiso 1 1 calc R U .
C34 C 0.0338(3) 0.0827(4) -0.1906(5) 0.029(2) Uani 1 1 d . . .
C35 C 0.000000 0.1118(6) -0.250000 0.032(3) Uani 1 2 d S T P
H35 H 0.000002 0.152317 -0.250000 0.039 Uiso 1 2 calc R U P
C36 C 0.1245(8) 0.0578(7) 0.5096(10) 0.107(2) Uani 1 1 d . . .
H36 H 0.123823 0.088044 0.474741 0.129 Uiso 1 1 calc R U .
C37 C 0.0188(7) 0.0651(7) 0.5001(9) 0.107(2) Uani 1 1 d . . .
H37A H -0.010426 0.044948 0.522833 0.161 Uiso 1 1 calc R U .
H37B H 0.018182 0.105697 0.512885 0.161 Uiso 1 1 calc R U .
H37C H 0.011027 0.060759 0.445806 0.161 Uiso 1 1 calc R U .
C38 C 0.0761(6) -0.0114(7) 0.5751(9) 0.107(2) Uani 1 1 d . . .
H38A H 0.037511 -0.019751 0.585368 0.161 Uiso 1 1 calc R U .
H38B H 0.090089 -0.043568 0.548598 0.161 Uiso 1 1 calc R U .
H38C H 0.101350 -0.005194 0.622211 0.161 Uiso 1 1 calc R U .
C39 C 0.3203(8) 0.3273(8) 0.2012(10) 0.118(2) Uani 1 1 d . . .
H39 H 0.296946 0.339784 0.157125 0.141 Uiso 1 1 calc R U .
C40 C 0.3186(8) 0.4345(7) 0.2530(9) 0.118(2) Uani 1 1 d . . .
H40A H 0.330066 0.453049 0.301278 0.177 Uiso 1 1 calc R U .
H40B H 0.277329 0.438533 0.238472 0.177 Uiso 1 1 calc R U .
H40C H 0.338384 0.452354 0.215362 0.177 Uiso 1 1 calc R U .
C41 C 0.3715(7) 0.3514(7) 0.3314(9) 0.118(2) Uani 1 1 d . . .
H41A H 0.401698 0.380021 0.342083 0.177 Uiso 1 1 calc R U .
H41B H 0.388581 0.313688 0.327914 0.177 Uiso 1 1 calc R U .
H41C H 0.348053 0.351385 0.371592 0.177 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'
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'
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
O1 In1 O7 124.3(3) . .
O1 In1 O3 92.9(3) . 4_545
O7 In1 O3 120.4(3) . 4_545
O1 In1 O4 149.3(3) . 4_545
O7 In1 O4 81.8(3) . 4_545
O3 In1 O4 57.3(2) 4_545 4_545
O1 In1 O6 86.5(3) . 4
O7 In1 O6 133.1(4) . 4
O3 In1 O6 87.8(2) 4_545 4
O4 In1 O6 85.0(2) 4_545 4
O1 In1 O5 89.3(2) . 4
O7 In1 O5 85.2(4) . 4
O3 In1 O5 145.9(2) 4_545 4
O4 In1 O5 110.9(2) 4_545 4
O6 In1 O5 58.4(2) 4 4
O1 In1 O2 57.3(2) . .
O7 In1 O2 81.9(3) . .
O3 In1 O2 83.3(2) 4_545 .
O4 In1 O2 119.4(2) 4_545 .
O6 In1 O2 142.0(3) 4 .
O5 In1 O2 125.2(2) 4 .
O1 In1 C8 121.2(3) . 4_545
O7 In1 C8 102.0(3) . 4_545
O3 In1 C8 28.6(2) 4_545 4_545
O4 In1 C8 28.6(2) 4_545 4_545
O6 In1 C8 85.9(2) 4 4_545
O5 In1 C8 132.4(2) 4 4_545
O2 In1 C8 102.3(3) . 4_545
O1 In1 C21 86.8(2) . 4
O7 In1 C21 111.1(4) . 4
O3 In1 C21 116.2(3) 4_545 4
O4 In1 C21 99.2(3) 4_545 4
O6 In1 C21 28.4(3) 4 4
O5 In1 C21 30.0(3) 4 4
O2 In1 C21 141.0(3) . 4
C8 In1 C21 110.0(3) 4_545 4
O1 In1 C1 29.1(2) . .
O7 In1 C1 103.8(3) . .
O3 In1 C1 87.4(2) 4_545 .
O4 In1 C1 139.7(3) 4_545 .
O6 In1 C1 114.9(3) 4 .
O5 In1 C1 109.3(3) 4 .
O2 In1 C1 28.2(2) . .
C8 In1 C1 114.1(3) 4_545 .
C21 In1 C1 114.8(3) 4 .
C1 O1 In1 95.4(5) . .
C5 N1 C12 121.4(7) . .
C5 N1 C15 118.9(7) . .
C12 N1 C15 119.6(7) . .
O2 C1 O1 117.7(8) . .
O2 C1 C2 123.2(8) . .
O1 C1 C2 119.1(8) . .
O2 C1 In1 62.2(5) . .
O1 C1 In1 55.5(5) . .
C2 C1 In1 173.3(6) . .
C1 O2 In1 89.6(6) . .
C28 N2 C25 120.3(5) . .
C28 N2 C25 120.3(5) . 2_554
C25 N2 C25 119.4(10) . 2_554
C3 C2 C7 119.7(8) . .
C3 C2 C1 120.8(7) . .
C7 C2 C1 119.5(8) . .
C8 O3 In1 92.1(5) . 4
C36 N3 C37 126.7(14) . .
C36 N3 C38 116.1(14) . .
C37 N3 C38 116.9(13) . .
C2 C3 C4 121.5(8) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C8 O4 In1 91.7(5) . 4
C3 C4 C5 120.5(8) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C21 O5 In1 88.8(5) . 4_545
C39 N5 C41 125.3(16) . .
C39 N5 C40 122.2(16) . .
C41 N5 C40 112.3(14) . .
C6 C5 N1 122.0(7) . .
C6 C5 C4 117.4(7) . .
N1 C5 C4 120.5(7) . .
C21 O6 In1 91.8(5) . 4_545
C5 C6 C7 121.2(8) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C36 O7 In1 124.4(11) . .
C2 C7 C6 119.6(8) . .
C2 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
O3 C8 O4 119.0(8) . .
O3 C8 C9 120.9(8) . .
O4 C8 C9 120.1(8) . .
O3 C8 In1 59.3(4) . 4
O4 C8 In1 59.6(4) . 4
C9 C8 In1 178.9(6) . 4
C14 C9 C10 116.7(8) . .
C14 C9 C8 123.0(8) . .
C10 C9 C8 120.3(8) . .
C11 C10 C9 121.3(9) . .
C11 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
C10 C11 C12 119.7(8) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C13 C12 C11 119.5(8) . .
C13 C12 N1 120.9(8) . .
C11 C12 N1 119.6(8) . .
C12 C13 C14 120.3(8) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C13 C14 C9 122.2(8) . .
C13 C14 H14 118.9 . .
C9 C14 H14 118.9 . .
C16 C15 C20 118.4(8) . .
C16 C15 N1 121.8(7) . .
C20 C15 N1 119.7(8) . .
C15 C16 C17 121.3(8) . .
C15 C16 H16 119.3 . .
C17 C16 H16 119.3 . .
C18 C17 C16 121.0(8) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C17 C18 C19 116.8(8) . .
C17 C18 C34 122.7(8) . .
C19 C18 C34 120.5(7) . .
C20 C19 C18 122.0(8) . .
C20 C19 H19 119.0 . .
C18 C19 H19 119.0 . .
C19 C20 C15 120.4(8) . .
C19 C20 H20 119.8 . .
C15 C20 H20 119.8 . .
O6 C21 O5 121.0(8) . .
O6 C21 C22 121.6(9) . .
O5 C21 C22 117.5(9) . .
O6 C21 In1 59.8(4) . 4_545
O5 C21 In1 61.3(4) . 4_545
C22 C21 In1 177.4(7) . 4_545
C23 C22 C27 119.0(8) . .
C23 C22 C21 124.2(9) . .
C27 C22 C21 116.8(8) . .
C22 C23 C24 122.6(8) . .
C22 C23 H23 118.7 . .
C24 C23 H23 118.7 . .
C23 C24 C25 119.6(8) . .
C23 C24 H24 120.2 . .
C25 C24 H24 120.2 . .
C24 C25 N2 123.5(8) . .
C24 C25 C26 119.8(8) . .
N2 C25 C26 116.7(8) . .
C27 C26 C25 118.7(9) . .
C27 C26 H26 120.7 . .
C25 C26 H26 120.7 . .
C26 C27 C22 120.2(9) . .
C26 C27 H27 119.9 . .
C22 C27 H27 119.9 . .
N2 C28 C29 121.0(6) . 2_554
N2 C28 C29 121.0(6) . .
C29 C28 C29 117.9(12) 2_554 .
C30 C29 C28 119.6(9) . .
C30 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
C29 C30 C31 124.1(9) . .
C29 C30 H30 117.9 . .
C31 C30 H30 117.9 . .
C30 C31 C30 114.7(12) . 2_554
C30 C31 C32 122.7(6) . .
C30 C31 C32 122.6(6) 2_554 .
C33 C32 C33 116.3(11) 2_554 .
C33 C32 C31 121.8(6) 2_554 .
C33 C32 C31 121.8(6) . .
C34 C33 C32 122.7(8) . .
C34 C33 H33 118.6 . .
C32 C33 H33 118.6 . .
C33 C34 C35 117.9(8) . .
C33 C34 C18 120.7(7) . .
C35 C34 C18 121.4(8) . .
C34 C35 C34 122.5(12) 2_554 .
C34 C35 H35 118.7 2_554 .
C34 C35 H35 118.7 . .
O7 C36 N3 125.6(17) . .
O7 C36 H36 117.2 . .
N3 C36 H36 117.2 . .
N3 C37 H37A 109.5 . .
N3 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N3 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N3 C38 H38A 109.5 . .
N3 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
N3 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O8 C39 N5 120.2(18) . .
O8 C39 H39 119.9 . .
N5 C39 H39 119.9 . .
N5 C40 H40A 109.5 . .
N5 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N5 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N5 C41 H41A 109.5 . .
N5 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
N5 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O1 2.178(6) .
In1 O7 2.180(10) .
In1 O3 2.232(6) 4_545
In1 O4 2.239(6) 4_545
In1 O6 2.247(6) 4
In1 O5 2.280(6) 4
In1 O2 2.326(6) .
In1 C8 2.594(8) 4_545
In1 C21 2.600(9) 4
In1 C1 2.630(9) .
O1 C1 1.285(11) .
N1 C5 1.407(10) .
N1 C12 1.418(10) .
N1 C15 1.427(10) .
C1 O2 1.242(10) .
C1 C2 1.478(12) .
N2 C28 1.388(15) .
N2 C25 1.429(9) .
N2 C25 1.429(9) 2_554
C2 C3 1.352(11) .
C2 C7 1.381(11) .
O3 C8 1.244(10) .
N3 C36 1.301(19) .
N3 C37 1.433(18) .
N3 C38 1.471(16) .
C3 C4 1.357(11) .
C3 H3 0.9300 .
O4 C8 1.244(10) .
C4 C5 1.411(11) .
C4 H4 0.9300 .
O5 C21 1.299(11) .
N5 C39 1.37(2) .
N5 C41 1.452(18) .
N5 C40 1.636(18) .
C5 C6 1.378(11) .
O6 C21 1.238(12) .
C6 C7 1.382(11) .
C6 H6 0.9300 .
O7 C36 1.173(17) .
C7 H7 0.9300 .
O8 C39 1.309(18) .
C8 C9 1.444(11) .
C9 C14 1.388(12) .
C9 C10 1.403(11) .
C10 C11 1.371(12) .
C10 H10 0.9300 .
C11 C12 1.408(12) .
C11 H11 0.9300 .
C12 C13 1.354(11) .
C13 C14 1.375(11) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.350(11) .
C15 C20 1.411(11) .
C16 C17 1.401(11) .
C16 H16 0.9300 .
C17 C18 1.374(11) .
C17 H17 0.9300 .
C18 C19 1.417(11) .
C18 C34 1.473(11) .
C19 C20 1.345(11) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.485(12) .
C22 C23 1.350(12) .
C22 C27 1.427(12) .
C23 C24 1.363(11) .
C23 H23 0.9300 .
C24 C25 1.381(12) .
C24 H24 0.9300 .
C25 C26 1.437(13) .
C26 C27 1.363(13) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.402(10) 2_554
C28 C29 1.402(10) .
C29 C30 1.351(12) .
C29 H29 0.9300 .
C30 C31 1.385(11) .
C30 H30 0.9300 .
C31 C32 1.479(17) .
C32 C33 1.411(10) 2_554
C32 C33 1.411(10) .
C33 C34 1.372(12) .
C33 H33 0.9300 .
C34 C35 1.392(10) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39 0.9300 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 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_4
In1 O1 C1 O2 1.5(9) . .
In1 O1 C1 C2 -175.3(7) . .
O1 C1 O2 In1 -1.4(9) . .
C2 C1 O2 In1 175.3(8) . .
O2 C1 C2 C3 -177.6(8) . .
O1 C1 C2 C3 -1.0(13) . .
O2 C1 C2 C7 1.7(13) . .
O1 C1 C2 C7 178.3(8) . .
C7 C2 C3 C4 1.1(13) . .
C1 C2 C3 C4 -179.5(8) . .
C2 C3 C4 C5 1.2(14) . .
C12 N1 C5 C6 145.5(8) . .
C15 N1 C5 C6 -32.4(12) . .
C12 N1 C5 C4 -35.9(12) . .
C15 N1 C5 C4 146.2(8) . .
C3 C4 C5 C6 -1.3(13) . .
C3 C4 C5 N1 180.0(8) . .
N1 C5 C6 C7 177.7(8) . .
C4 C5 C6 C7 -0.9(13) . .
C3 C2 C7 C6 -3.4(13) . .
C1 C2 C7 C6 177.3(8) . .
C5 C6 C7 C2 3.3(13) . .
In1 O3 C8 O4 0.1(8) 4 .
In1 O3 C8 C9 178.8(7) 4 .
In1 O4 C8 O3 -0.1(8) 4 .
In1 O4 C8 C9 -178.8(7) 4 .
O3 C8 C9 C14 -176.1(8) . .
O4 C8 C9 C14 2.5(13) . .
O3 C8 C9 C10 3.4(13) . .
O4 C8 C9 C10 -177.9(8) . .
C14 C9 C10 C11 2.8(13) . .
C8 C9 C10 C11 -176.8(9) . .
C9 C10 C11 C12 1.4(15) . .
C10 C11 C12 C13 -4.3(14) . .
C10 C11 C12 N1 177.7(8) . .
C5 N1 C12 C13 145.4(8) . .
C15 N1 C12 C13 -36.7(11) . .
C5 N1 C12 C11 -36.6(12) . .
C15 N1 C12 C11 141.3(8) . .
C11 C12 C13 C14 2.7(13) . .
N1 C12 C13 C14 -179.3(7) . .
C12 C13 C14 C9 1.7(13) . .
C10 C9 C14 C13 -4.4(12) . .
C8 C9 C14 C13 175.1(8) . .
C5 N1 C15 C16 -50.5(11) . .
C12 N1 C15 C16 131.6(9) . .
C5 N1 C15 C20 133.1(8) . .
C12 N1 C15 C20 -44.9(11) . .
C20 C15 C16 C17 -1.9(13) . .
N1 C15 C16 C17 -178.4(7) . .
C15 C16 C17 C18 -0.2(13) . .
C16 C17 C18 C19 2.2(12) . .
C16 C17 C18 C34 -177.6(7) . .
C17 C18 C19 C20 -2.2(13) . .
C34 C18 C19 C20 177.6(8) . .
C18 C19 C20 C15 0.1(14) . .
C16 C15 C20 C19 1.9(13) . .
N1 C15 C20 C19 178.5(8) . .
In1 O6 C21 O5 2.8(9) 4_545 .
In1 O6 C21 C22 -177.4(7) 4_545 .
In1 O5 C21 O6 -2.7(8) 4_545 .
In1 O5 C21 C22 177.4(7) 4_545 .
O6 C21 C22 C23 173.0(9) . .
O5 C21 C22 C23 -7.2(13) . .
O6 C21 C22 C27 -6.1(13) . .
O5 C21 C22 C27 173.8(8) . .
C27 C22 C23 C24 -0.6(14) . .
C21 C22 C23 C24 -179.6(8) . .
C22 C23 C24 C25 0.2(14) . .
C23 C24 C25 N2 -179.0(8) . .
C23 C24 C25 C26 -2.5(14) . .
C28 N2 C25 C24 -43.9(9) . .
C25 N2 C25 C24 136.1(10) 2_554 .
C28 N2 C25 C26 139.5(7) . .
C25 N2 C25 C26 -40.5(7) 2_554 .
C24 C25 C26 C27 5.1(15) . .
N2 C25 C26 C27 -178.2(9) . .
C25 C26 C27 C22 -5.5(15) . .
C23 C22 C27 C26 3.3(14) . .
C21 C22 C27 C26 -177.6(9) . .
C25 N2 C28 C29 146.8(6) . 2_554
C25 N2 C28 C29 -33.2(6) 2_554 2_554
C25 N2 C28 C29 -33.2(6) . .
C25 N2 C28 C29 146.8(6) 2_554 .
N2 C28 C29 C30 179.8(6) . .
C29 C28 C29 C30 -0.2(6) 2_554 .
C28 C29 C30 C31 0.4(13) . .
C29 C30 C31 C30 -0.2(7) . 2_554
C29 C30 C31 C32 179.8(7) . .
C30 C31 C32 C33 -165.5(6) . 2_554
C30 C31 C32 C33 14.5(6) 2_554 2_554
C30 C31 C32 C33 14.5(6) . .
C30 C31 C32 C33 -165.5(6) 2_554 .
C33 C32 C33 C34 0.3(6) 2_554 .
C31 C32 C33 C34 -179.7(6) . .
C32 C33 C34 C35 -0.7(11) . .
C32 C33 C34 C18 175.9(7) . .
C17 C18 C34 C33 26.9(12) . .
C19 C18 C34 C33 -152.9(8) . .
C17 C18 C34 C35 -156.7(7) . .
C19 C18 C34 C35 23.5(11) . .
C33 C34 C35 C34 0.3(5) . 2_554
C18 C34 C35 C34 -176.2(8) . 2_554
In1 O7 C36 N3 163.2(13) . .
C37 N3 C36 O7 179.7(17) . .
C38 N3 C36 O7 -8(3) . .
C41 N5 C39 O8 0(3) . .
C40 N5 C39 O8 174.5(14) . .
