#------------------------------------------------------------------------------
#$Date: 2018-01-09 00:40:29 +0200 (Tue, 09 Jan 2018) $
#$Revision: 204934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/86/1548633.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_1548633
loop_
_publ_author_name
'Hou, Sheng-Li'
'Dong, Jie'
'Jiang, Xiao-Lei'
'Jiao, Zhuo-Hao'
'Wang, Chu-Ming'
'Zhao, Bin'
_publ_section_title
;
 Interpenetration-Depended Luminescent Probe in Indium-Organic Frameworks
 for Selectively Detecting Nitrofurazone in Water.
;
_journal_name_full               'Analytical chemistry'
_journal_paper_doi               10.1021/acs.analchem.7b05088
_journal_year                    2018
_chemical_formula_moiety         'C27 H13 In N O8, 2(C3 H7 N O), 2(C H4 N0.5)'
_chemical_formula_sum            'C35 H35 In N4 O10'
_chemical_formula_weight         786.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-10-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                112.559(13)
_cell_angle_beta                 97.112(10)
_cell_angle_gamma                91.975(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8441(11)
_cell_length_b                   13.3787(18)
_cell_length_c                   13.8506(17)
_cell_measurement_reflns_used    2862
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2363
_cell_measurement_theta_min      2.9905
_cell_volume                     1664.9(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10343
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.991
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       bolck
_exptl_crystal_F_000             804
_exptl_transmission_factor_max   3.2
_exptl_transmission_factor_min   0.2
_refine_diff_density_max         3.104
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         5847
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.1081
_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)+(0.1330P)²+8.2636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2862
_refine_ls_wR_factor_ref         0.2991
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4737
_reflns_number_total             5847
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ac7b05088_si_002.cif
_cod_data_source_block           p170324g1_pl
_cod_database_code               1548633
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H9BB,H9BA,H9BC} of C9BA, {H3AC,H3AA,H3AB} of C3AA
 At 1.5 times of:
  {H10C,H10A,H10B} of C10, {H12C,H12A,H12B} of C12, {H6C,H6A,H6B} of C6, {H9A,
  H9B,H9C} of C9
2. Restrained distances
 C3AA-H3AB
 0.85 with sigma of 0.02
 H3AA-C3AA
 0.85 with sigma of 0.02
 H3AB-H3AC
 2 with sigma of 0.02
 C3AA-H3AC
 0.85 with sigma of 0.02
 H1AB-N1AA
 0.85 with sigma of 0.02
 H3AB-H1AB_$1
 2 with sigma of 0.02
 H3AC-H1AB_$1
 2 with sigma of 0.02
 H1AB-H3AA
 2 with sigma of 0.02
 C9BA-H9BC
 0.85 with sigma of 0.02
 H4AA-N4AA
 0.85 with sigma of 0.02
 H4AA-H9BA
 2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N4AA) \\sim Ueq, Uanis(C9BA) \\sim Ueq: with sigma of 0.0005 and sigma
for terminal atoms of 0.0005
4. Others
 Fixed Sof: N1AA(0.5) N4AA(0.5)
5.a Riding coordinates:
 C3AA(H3AC,H3AA,H3AB), N1AA(H1AB), C9BA(H9BB,H9BA,H9BC), N4AA(H4AA)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4BA(H4BA), C6BA(H6BA), C0BA(H0BA), C1BA(H1BA), C1AA(H1AA),
 C0AA(H0AA), C19(H19), C20(H20), C2AA(H2AA), C7AA(H7AA), C5AA(H5AA), C6AA(H6AA),
  C11(H11), C1CA(H1CA)
5.c Idealised Me refined as rotating group:
 C10(H10C,H10A,H10B), C12(H12C,H12A,H12B), C6(H6C,H6A,H6B), C9(H9A,H9B,H9C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
In1 In 0.27854(8) 0.19710(6) 0.30073(6) 0.0562(3) Uani 1 1 d . . .
O1 O 0.3685(10) 0.3596(7) 0.4414(7) 0.075(2) Uani 1 1 d . . .
O2 O 0.0413(9) 0.1978(8) 0.3247(7) 0.076(3) Uani 1 1 d . . .
O3 O 0.3133(8) 0.2141(7) 0.4683(6) 0.065(2) Uani 1 1 d . . .
O4 O 0.1607(10) 0.0606(7) 0.1393(7) 0.078(3) Uani 1 1 d . . .
O5 O 0.1350(8) 0.2981(7) 0.2552(7) 0.069(2) Uani 1 1 d . . .
O6 O 0.5214(8) 0.1827(7) 0.3109(7) 0.070(2) Uani 1 1 d . . .
O7 O 0.2595(9) 0.0240(7) 0.2706(7) 0.072(2) Uani 1 1 d . . .
O2AA O 0.4047(8) 0.2440(6) 0.2034(6) 0.063(2) Uani 1 1 d . . .
C14 C 0.3646(13) 0.3122(10) 0.5038(10) 0.065(3) Uani 1 1 d . . .
C18 C 0.1837(15) -0.0066(10) 0.1808(11) 0.072(3) Uani 1 1 d . . .
C1 C 0.8943(12) 0.2857(9) 0.2424(9) 0.058(3) Uani 1 1 d . . .
N2 N 0.7583(11) 0.5590(8) -0.0504(8) 0.066(3) Uani 1 1 d . . .
C3 C 0.7733(12) 0.2456(10) 0.2614(10) 0.063(3) Uani 1 1 d . . .
H3 H 0.7770 0.2035 0.3015 0.076 Uiso 1 1 calc R . .
C4 C 0.5160(13) 0.2280(10) 0.2480(10) 0.063(3) Uani 1 1 d . . .
C5 C 0.4282(14) 0.3646(10) 0.6162(10) 0.069(3) Uani 1 1 d . . .
C3BA C 0.1094(14) -0.1165(10) 0.1351(10) 0.068(3) Uani 1 1 d . . .
C4BA C 0.5298(14) 0.4507(10) 0.6482(10) 0.068(3) Uani 1 1 d . . .
H4BA H 0.5466 0.4840 0.6024 0.082 Uiso 1 1 calc R . .
C5BA C 0.7592(11) 0.3724(9) 0.1402(9) 0.055(3) Uani 1 1 d . . .
C6BA C 0.8503(13) 0.5278(10) 0.1029(10) 0.063(3) Uani 1 1 d . . .
H6BA H 0.9136 0.5492 0.1645 0.076 Uiso 1 1 calc R . .
C9AA C 0.6464(12) 0.2674(9) 0.2214(9) 0.057(3) Uani 1 1 d . . .
C0BA C 0.0066(15) -0.1470(10) 0.0488(10) 0.071(3) Uani 1 1 d . . .
H0BA H -0.0063 -0.1017 0.0123 0.086 Uiso 1 1 calc R . .
C1BA C 0.8862(12) 0.3502(9) 0.1825(9) 0.058(3) Uani 1 1 d . . .
H1BA H 0.9669 0.3788 0.1705 0.069 Uiso 1 1 calc R . .
C13 C 0.5775(12) 0.4396(10) 0.8187(10) 0.063(3) Uani 1 1 d . . .
C1AA C 0.6408(12) 0.3293(9) 0.1614(9) 0.057(3) Uani 1 1 d . . .
H1AA H 0.5554 0.3428 0.1342 0.069 Uiso 1 1 calc R . .
C2BA C 0.7559(12) 0.4378(9) 0.0747(9) 0.059(3) Uani 1 1 d . . .
C16 C 0.8486(14) 0.5851(10) 0.0375(9) 0.068(3) Uani 1 1 d . . .
C0AA C 0.6044(15) 0.4862(10) 0.7470(10) 0.074(4) Uani 1 1 d . . .
H0AA H 0.6742 0.5421 0.7671 0.089 Uiso 1 1 calc R . .
C19 C 0.3967(14) 0.3200(11) 0.6871(10) 0.075(4) Uani 1 1 d . . .
H19 H 0.3280 0.2633 0.6664 0.090 Uiso 1 1 calc R . .
C20 C 0.4679(14) 0.3603(11) 0.7880(11) 0.076(4) Uani 1 1 d . . .
H20 H 0.4422 0.3339 0.8368 0.091 Uiso 1 1 calc R . .
C2AA C 0.6631(12) 0.4106(9) -0.0159(9) 0.060(3) Uani 1 1 d . . .
H2AA H 0.5992 0.3507 -0.0367 0.072 Uiso 1 1 calc R . .
C8BA C 0.9462(13) 0.6870(10) 0.0685(10) 0.065(3) Uani 1 1 d . . .
C7BA C 0.6647(14) 0.4724(10) -0.0761(9) 0.066(3) Uani 1 1 d . . .
C7AA C -0.0777(15) -0.2428(10) 0.0149(10) 0.072(3) Uani 1 1 d . . .
H7AA H -0.1483 -0.2605 -0.0418 0.087 Uiso 1 1 calc R . .
C8AA C 0.0299(13) 0.2574(11) 0.2768(10) 0.067(3) Uani 1 1 d . . .
C5AA C 1.0537(14) 0.7144(10) 0.1490(11) 0.073(3) Uani 1 1 d . . .
H5AA H 1.0739 0.6663 0.1814 0.088 Uiso 1 1 calc R . .
C6AA C 0.1329(14) -0.1878(10) 0.1833(11) 0.075(3) Uani 1 1 d . . .
H6AA H 0.2034 -0.1701 0.2400 0.090 Uiso 1 1 calc R . .
N0AA N 0.8524(18) 0.3470(13) 0.5462(12) 0.107(5) Uani 1 1 d . . .
O1AA O 0.7829(18) 0.1853(12) 0.5593(13) 0.140(5) Uani 1 1 d . . .
C10 C 0.819(2) 0.4330(15) 0.5136(16) 0.119(7) Uani 1 1 d . . .
H10C H 0.7361 0.4107 0.4631 0.179 Uiso 1 1 calc GR . .
H10A H 0.8925 0.4504 0.4820 0.179 Uiso 1 1 calc GR . .
H10B H 0.8045 0.4958 0.5739 0.179 Uiso 1 1 calc GR . .
C11 C 0.761(3) 0.2653(19) 0.5350(16) 0.127(8) Uani 1 1 d . . .
H11 H 0.6716 0.2680 0.5059 0.152 Uiso 1 1 calc R . .
C12 C 0.995(2) 0.348(2) 0.5880(17) 0.147(9) Uani 1 1 d . . .
H12C H 1.0042 0.2910 0.6137 0.220 Uiso 1 1 calc GR . .
H12A H 1.0241 0.4169 0.6448 0.220 Uiso 1 1 calc GR . .
H12B H 1.0504 0.3367 0.5331 0.220 Uiso 1 1 calc GR . .
N1 N 0.6812(18) -0.0554(12) 0.1439(12) 0.105(4) Uani 1 1 d . . .
O0AA O 0.766(2) -0.0887(14) 0.2854(12) 0.159(7) Uani 1 1 d . . .
C1CA C 0.777(3) -0.0444(16) 0.2243(15) 0.120(7) Uani 1 1 d . . .
H1CA H 0.8572 -0.0006 0.2346 0.144 Uiso 1 1 calc R . .
C6 C 0.707(2) -0.0076(18) 0.0696(16) 0.124(7) Uani 1 1 d . . .
H6C H 0.7943 0.0342 0.0927 0.186 Uiso 1 1 calc GR . .
H6A H 0.6358 0.0389 0.0656 0.186 Uiso 1 1 calc GR . .
H6B H 0.7064 -0.0641 0.0010 0.186 Uiso 1 1 calc GR . .
C9 C 0.548(3) -0.114(3) 0.121(3) 0.213(16) Uani 1 1 d . . .
H9A H 0.5428 -0.1771 0.0564 0.320 Uiso 1 1 calc GR . .
H9B H 0.4785 -0.0680 0.1136 0.320 Uiso 1 1 calc GR . .
H9C H 0.5350 -0.1360 0.1777 0.320 Uiso 1 1 calc GR . .
C3AA C 0.0736(17) 0.0444(14) 0.4606(13) 0.106(5) Uani 1 1 d D . .
H3AC H -0.0201 -0.0007 0.4213 0.127 Uiso 1 1 d DR . .
H3AA H 0.1325 0.0097 0.4226 0.127 Uiso 1 1 d DR . .
H3AB H 0.1600 0.0649 0.5120 0.127 Uiso 1 1 d DR . .
N1AA N -0.003(2) -0.0438(16) 0.4594(17) 0.093(7) Uani 0.5 1 d D . P
H1AB H 0.0156 -0.1117 0.4305 0.20(12) Uiso 1 1 d DR . .
C9BA C 0.510(4) -0.028(3) 0.411(2) 0.192(9) Uani 1 1 d D U .
H9BB H 0.5308 0.0191 0.3752 0.230 Uiso 1 1 d R . .
H9BA H 0.5016 -0.1051 0.3656 0.230 Uiso 1 1 d DR . .
H9BC H 0.5953 -0.0403 0.3805 0.230 Uiso 1 1 d DR . .
N4AA N 0.431(5) 0.011(5) 0.492(4) 0.174(10) Uani 0.5 1 d D U P
H4AA H 0.3864 -0.0766 0.4788 0.25(14) Uiso 1 1 d DR . .
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 O2 100.1(4) . .
O1 In1 O4 165.9(3) . .
O1 In1 O6 77.3(3) . .
O1 In1 C14 28.3(3) . .
O1 In1 C18 165.1(4) . .
O1 In1 C4 78.9(4) . .
O1 In1 C8AA 95.6(4) . .
O2 In1 O4 75.5(3) . .
O2 In1 C14 93.0(4) . .
O2 In1 C18 78.2(4) . .
O2 In1 C4 165.0(3) . .
O2 In1 C8AA 27.6(4) . .
O3 In1 O1 57.0(3) . .
O3 In1 O2 83.4(3) . .
O3 In1 O4 134.2(3) . .
O3 In1 O6 84.1(3) . .
O3 In1 C14 28.7(3) . .
O3 In1 C18 108.2(4) . .
O3 In1 C4 107.8(3) . .
O3 In1 C8AA 103.7(4) . .
O4 In1 C14 162.1(4) . .
O4 In1 C18 28.2(4) . .
O4 In1 C4 101.9(4) . .
O4 In1 C8AA 74.2(4) . .
O5 In1 O1 85.0(3) . .
O5 In1 O2 56.2(3) . .
O5 In1 O3 119.0(3) . .
O5 In1 O4 81.4(3) . .
O5 In1 O6 135.8(3) . .
O5 In1 C14 103.8(4) . .
O5 In1 C18 105.7(4) . .
O5 In1 C4 108.9(4) . .
O5 In1 C8AA 28.9(4) . .
O6 In1 O2 166.4(3) . .
O6 In1 O4 110.1(3) . .
O6 In1 C14 78.4(4) . .
O6 In1 C18 100.8(4) . .
O6 In1 C4 28.3(3) . .
O6 In1 C8AA 164.6(4) . .
O7 In1 O1 137.2(3) . .
O7 In1 O2 87.0(3) . .
O7 In1 O3 82.4(3) . .
O7 In1 O4 56.6(3) . .
O7 In1 O5 131.0(3) . .
O7 In1 O6 86.2(3) . .
O7 In1 C14 109.9(4) . .
O7 In1 C18 28.6(4) . .
O7 In1 C4 104.1(4) . .
O7 In1 C8AA 107.8(4) . .
O2AA In1 O1 87.4(3) . .
O2AA In1 O2 136.7(3) . .
O2AA In1 O3 133.1(3) . .
O2AA In1 O4 87.0(3) . .
O2AA In1 O5 82.5(3) . .
O2AA In1 O6 56.9(3) . .
O2AA In1 O7 115.9(3) . .
O2AA In1 C14 110.6(4) . .
O2AA In1 C18 104.0(4) . .
O2AA In1 C4 28.8(3) . .
O2AA In1 C8AA 109.7(4) . .
C14 In1 C18 136.8(4) . .
C4 In1 C14 92.7(4) . .
C4 In1 C18 106.6(4) . .
C4 In1 C8AA 137.4(4) . .
C8AA In1 C14 102.0(4) . .
C8AA In1 C18 89.5(4) . .
C14 O1 In1 89.3(7) . .
C8AA O2 In1 86.6(8) . .
C14 O3 In1 94.4(7) . .
C18 O4 In1 87.1(8) . .
C8AA O5 In1 95.0(7) . .
C4 O6 In1 85.0(7) . .
C18 O7 In1 96.3(7) . .
C4 O2AA In1 94.3(7) . .
O1 C14 In1 62.4(6) . .
O1 C14 O3 119.2(11) . .
O1 C14 C5 121.8(12) . .
O3 C14 In1 57.0(6) . .
O3 C14 C5 118.8(11) . .
C5 C14 In1 171.4(9) . .
O4 C18 In1 64.8(7) . .
O4 C18 O7 119.5(11) . .
O4 C18 C3BA 121.0(13) . .
O7 C18 In1 55.1(6) . .
O7 C18 C3BA 118.9(12) . .
C3BA C18 In1 165.6(10) . .
C3 C1 C1BA 118.5(10) . .
C3 C1 C8AA 122.3(11) . 1_655
C1BA C1 C8AA 119.1(11) . 1_655
C16 N2 C7BA 117.7(10) . .
C1 C3 C9AA 121.0(11) . .
O6 C4 In1 66.7(7) . .
O6 C4 O2AA 122.9(12) . .
O6 C4 C9AA 120.4(11) . .
O2AA C4 In1 56.9(6) . .
O2AA C4 C9AA 116.7(11) . .
C9AA C4 In1 169.2(8) . .
C4BA C5 C14 120.2(12) . .
C19 C5 C14 119.5(12) . .
C19 C5 C4BA 120.0(12) . .
C0BA C3BA C18 121.6(12) . .
C6AA C3BA C18 120.2(12) . .
C6AA C3BA C0BA 117.9(12) . .
C0AA C4BA C5 119.8(12) . .
C1BA C5BA C2BA 119.6(10) . .
C1AA C5BA C1BA 117.3(10) . .
C1AA C5BA C2BA 123.1(10) . .
C16 C6BA C2BA 118.9(11) . .
C3 C9AA C4 120.1(10) . .
C1AA C9AA C3 119.5(11) . .
C1AA C9AA C4 120.3(10) . .
C3BA C0BA C7AA 122.3(12) . .
C5BA C1BA C1 121.6(11) . .
C0AA C13 C7BA 121.4(12) . 1_556
C20 C13 C0AA 117.9(11) . .
C20 C13 C7BA 120.7(12) . 1_556
C9AA C1AA C5BA 122.0(10) . .
C6BA C2BA C5BA 120.1(10) . .
C2AA C2BA C5BA 121.5(10) . .
C2AA C2BA C6BA 118.3(11) . .
N2 C16 C6BA 122.9(11) . .
N2 C16 C8BA 116.6(10) . .
C6BA C16 C8BA 120.3(10) . .
C4BA C0AA C13 121.0(12) . .
C20 C19 C5 119.5(13) . .
C19 C20 C13 121.4(13) . .
C2BA C2AA C7BA 119.9(11) . .
C7AA C8BA C16 119.2(11) 1_665 .
C5AA C8BA C16 121.9(11) . .
C5AA C8BA C7AA 118.9(12) . 1_665
N2 C7BA C13 115.0(11) . 1_554
N2 C7BA C2AA 122.2(11) . .
C2AA C7BA C13 122.2(12) . 1_554
C0BA C7AA C8BA 118.3(12) . 1_445
O2 C8AA In1 65.8(7) . .
O2 C8AA O5 121.1(11) . .
O2 C8AA C1 121.4(12) . 1_455
O5 C8AA In1 56.1(6) . .
O5 C8AA C1 117.5(11) . 1_455
C1 C8AA In1 169.1(9) 1_455 .
C8BA C5AA C6AA 121.3(12) . 1_665
C3BA C6AA C5AA 121.0(13) . 1_445
C10 N0AA C12 116(2) . .
C11 N0AA C10 123.2(18) . .
C11 N0AA C12 120.2(19) . .
O1AA C11 N0AA 127(2) . .
C1CA N1 C6 120.4(19) . .
C1CA N1 C9 125.3(19) . .
C9 N1 C6 114.3(19) . .
O0AA C1CA N1 124(2) . .
N1AA C3AA N1AA 54.9(17) . 2_556
C3AA N1AA C3AA 125.1(17) . 2_556
N1AA N1AA C3AA 62.7(16) 2_556 .
N1AA N1AA C3AA 62.4(13) 2_556 2_556
N4AA C9BA N4AA 62(4) 2_656 .
C9BA N4AA C9BA 118(4) 2_656 .
C9BA N4AA N4AA 61(3) 2_656 2_656
C9BA N4AA N4AA 57(3) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O1 2.344(8) .
In1 O2 2.399(9) .
In1 O3 2.225(8) .
In1 O4 2.400(9) .
In1 O5 2.188(7) .
In1 O6 2.397(8) .
In1 O7 2.187(8) .
In1 O2AA 2.183(8) .
In1 C14 2.646(12) .
In1 C18 2.650(13) .
In1 C4 2.599(13) .
In1 C8AA 2.625(12) .
O1 C14 1.256(15) .
O2 C8AA 1.218(15) .
O3 C14 1.272(15) .
O4 C18 1.252(16) .
O5 C8AA 1.273(15) .
O6 C4 1.235(15) .
O7 C18 1.276(16) .
O2AA C4 1.256(14) .
C14 C5 1.482(17) .
C18 C3BA 1.482(17) .
C1 C3 1.385(17) .
C1 C1BA 1.406(16) .
C1 C8AA 1.472(16) 1_655
N2 C16 1.334(15) .
N2 C7BA 1.359(16) .
C3 C9AA 1.389(16) .
C4 C9AA 1.510(17) .
C5 C4BA 1.394(18) .
C5 C19 1.387(19) .
C3BA C0BA 1.385(18) .
C3BA C6AA 1.369(18) .
C4BA C0AA 1.366(17) .
C5BA C1BA 1.405(15) .
C5BA C1AA 1.394(16) .
C5BA C2BA 1.482(16) .
C6BA C2BA 1.392(16) .
C6BA C16 1.392(17) .
C9AA C1AA 1.378(16) .
C0BA C7AA 1.386(18) .
C13 C0AA 1.405(18) .
C13 C20 1.390(17) .
C13 C7BA 1.492(16) 1_556
C2BA C2AA 1.372(15) .
C16 C8BA 1.526(17) .
C19 C20 1.374(17) .
C2AA C7BA 1.382(17) .
C8BA C7AA 1.413(17) 1_665
C8BA C5AA 1.365(17) .
C7BA C13 1.492(16) 1_554
C7AA C8BA 1.413(17) 1_445
C8AA C1 1.472(16) 1_455
C5AA C6AA 1.381(17) 1_665
C6AA C5AA 1.381(17) 1_445
N0AA C10 1.42(2) .
N0AA C11 1.34(3) .
N0AA C12 1.45(2) .
O1AA C11 1.26(2) .
N1 C1CA 1.32(2) .
N1 C6 1.45(2) .
N1 C9 1.44(3) .
O0AA C1CA 1.22(2) .
C3AA N1AA 1.374(17) .
C3AA N1AA 1.38(2) 2_556
N1AA C3AA 1.38(2) 2_556
N1AA N1AA 1.27(4) 2_556
C9BA N4AA 1.33(5) 2_656
C9BA N4AA 1.39(2) .
N4AA C9BA 1.33(5) 2_656
N4AA N4AA 1.41(9) 2_656
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 C14 O3 -3.8(12) . .
In1 O1 C14 C5 171.3(11) . .
In1 O2 C8AA O5 -9.7(12) . .
In1 O2 C8AA C1 170.7(11) . 1_455
In1 O3 C14 O1 4.0(13) . .
In1 O3 C14 C5 -171.2(11) . .
In1 O4 C18 O7 -6.4(13) . .
In1 O4 C18 C3BA 165.1(12) . .
In1 O5 C8AA O2 10.7(13) . .
In1 O5 C8AA C1 -169.7(10) . 1_455
In1 O6 C4 O2AA -9.1(12) . .
In1 O6 C4 C9AA 170.9(11) . .
In1 O7 C18 O4 7.1(14) . .
In1 O7 C18 C3BA -164.6(10) . .
In1 O2AA C4 O6 10.0(13) . .
In1 O2AA C4 C9AA -170.0(9) . .
In1 C18 C3BA C0BA 106(4) . .
In1 C18 C3BA C6AA -68(5) . .
In1 C4 C9AA C3 134(4) . .
In1 C4 C9AA C1AA -43(5) . .
O1 C14 C5 C4BA -21(2) . .
O1 C14 C5 C19 166.3(13) . .
O3 C14 C5 C4BA 154.5(12) . .
O3 C14 C5 C19 -19(2) . .
O4 C18 C3BA C0BA -4(2) . .
O4 C18 C3BA C6AA -178.1(13) . .
O6 C4 C9AA C3 4.8(18) . .
O6 C4 C9AA C1AA -172.2(11) . .
O7 C18 C3BA C0BA 167.7(13) . .
O7 C18 C3BA C6AA -7(2) . .
O2AA C4 C9AA C3 -175.2(11) . .
O2AA C4 C9AA C1AA 7.8(17) . .
C14 C5 C4BA C0AA -168.7(13) . .
C14 C5 C19 C20 172.1(13) . .
C18 C3BA C0BA C7AA -170.1(13) . .
C18 C3BA C6AA C5AA 172.5(13) . 1_445
C1 C3 C9AA C4 -176.7(11) . .
C1 C3 C9AA C1AA 0.4(18) . .
N2 C16 C8BA C7AA 10.5(19) . 1_665
N2 C16 C8BA C5AA -171.7(13) . .
C3 C1 C1BA C5BA -1.4(18) . .
C3 C9AA C1AA C5BA -0.7(17) . .
C4 C9AA C1AA C5BA 176.3(11) . .
C5 C4BA C0AA C13 -2(2) . .
C5 C19 C20 C13 -5(2) . .
C3BA C0BA C7AA C8BA -2(2) . 1_445
C4BA C5 C19 C20 -1(2) . .
C5BA C2BA C2AA C7BA -178.8(11) . .
C6BA C2BA C2AA C7BA -0.3(18) . .
C6BA C16 C8BA C7AA -165.6(13) . 1_665
C6BA C16 C8BA C5AA 12(2) . .
C0BA C3BA C6AA C5AA -2(2) . 1_445
C1BA C1 C3 C9AA 0.7(18) . .
C1BA C5BA C1AA C9AA 0.1(17) . .
C1BA C5BA C2BA C6BA -40.2(17) . .
C1BA C5BA C2BA C2AA 138.2(12) . .
C1AA C5BA C1BA C1 1.0(17) . .
C1AA C5BA C2BA C6BA 140.8(12) . .
C1AA C5BA C2BA C2AA -40.8(18) . .
C2BA C5BA C1BA C1 -178.1(11) . .
C2BA C5BA C1AA C9AA 179.1(11) . .
C2BA C6BA C16 N2 1(2) . .
C2BA C6BA C16 C8BA 177.2(12) . .
C2BA C2AA C7BA N2 1.7(19) . .
C2BA C2AA C7BA C13 172.9(12) . 1_554
C16 N2 C7BA C13 -173.3(12) . 1_554
C16 N2 C7BA C2AA -1.5(19) . .
C16 C6BA C2BA C5BA 177.3(12) . .
C16 C6BA C2BA C2AA -1.2(18) . .
C16 C8BA C5AA C6AA -173.4(13) . 1_665
C0AA C13 C20 C19 7(2) . .
C19 C5 C4BA C0AA 4(2) . .
C20 C13 C0AA C4BA -3(2) . .
C7BA N2 C16 C6BA 0(2) . .
C7BA N2 C16 C8BA -176.0(11) . .
C7BA C13 C0AA C4BA 175.7(12) 1_556 .
C7BA C13 C20 C19 -172.2(13) 1_556 .
C7AA C8BA C5AA C6AA 4(2) 1_665 1_665
C8AA C1 C3 C9AA -175.3(11) 1_655 .
C8AA C1 C1BA C5BA 174.7(11) 1_655 .
C6AA C3BA C0BA C7AA 4(2) . .
C10 N0AA C11 O1AA 178.3(19) . .
C12 N0AA C11 O1AA 2(3) . .
C6 N1 C1CA O0AA -175(2) . .
C9 N1 C1CA O0AA 4(4) . .
N1AA C3AA N1AA C3AA -0.003(2) 2_556 2_556
N4AA C9BA N4AA C9BA 0.001(5) 2_656 2_656
