#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:02:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180023 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/17/7031763.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_7031763
loop_
_publ_author_name
'Wang, Xin-Ming'
'Fan, Rui-Qing'
'Qiang, Liang-Sheng'
'Wang, Ping'
'Yang, Yu-Lin'
'Wang, Yu-Lei'
_publ_section_title
;
 Crystal transformation synthesis of a highly stable fluorescent 3D
 indium-tetranuclear {In4(μ2-OH)3} building block based metal organic
 framework through a dinuclear complex.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16152
_journal_page_last               16155
_journal_paper_doi               10.1039/c4dt02045f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C66 H64 In6 N6 O53'
_chemical_formula_weight         2478.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.877(7)
_cell_length_b                   13.224(3)
_cell_length_c                   21.000(4)
_cell_measurement_reflns_used    36390
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.08
_cell_volume                     8113(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36390
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_T_max  0.8907
_exptl_absorpt_correction_T_min  0.4600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             4879
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.587
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         9098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0507P)²+129.8038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                7245
_reflns_number_total             9098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02045f2.cif
_cod_data_source_block           w
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031763--7031764.cif.
;
_cod_original_cell_volume        8113(3)
_cod_original_sg_symbol_H-M      'C2/c   '
_cod_database_code               7031763
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
In1 In 0.072096(15) 0.61115(4) 0.06722(2) 0.02660(12) Uani 1 1 d .
In2 In 0.234889(14) 0.14890(4) 0.78572(2) 0.02416(12) Uani 1 1 d .
In3 In 0.102910(14) 0.11910(4) 0.19014(2) 0.02447(12) Uani 1 1 d .
O1 O 0.14834(16) 0.5987(4) 0.1209(3) 0.0346(11) Uani 1 1 d .
O2 O 0.20756(16) 0.5977(5) 0.1008(3) 0.0438(13) Uani 1 1 d .
O3 O 0.00717(15) 0.6365(4) -0.0445(2) 0.0316(11) Uani 1 1 d .
O4 O -0.02356(16) 0.6425(4) -0.1671(3) 0.0398(12) Uani 1 1 d .
O5 O 0.01569(19) 0.6148(5) 0.0900(3) 0.0453(14) Uani 1 1 d .
O6 O 0.08427(19) 0.6027(5) 0.1866(3) 0.0453(14) Uani 1 1 d .
O7 O 0.07056(16) 0.4508(4) 0.0647(3) 0.0367(11) Uani 1 1 d .
H7A H 0.0809 0.4272 0.0324 0.055 Uiso 1 1 d R
H7B H 0.0398 0.4279 0.0468 0.055 Uiso 1 1 d R
O8 O 0.08584(16) 0.7699(4) 0.0918(3) 0.0332(11) Uani 1 1 d .
H8A H 0.0973 0.7942 0.0672 0.050 Uiso 1 1 d R
H8C H 0.1047 0.7772 0.1376 0.050 Uiso 1 1 d R
O9 O 0.31131(15) 0.1472(4) 0.8538(2) 0.0326(11) Uani 1 1 d .
O10 O 0.37194(16) 0.1318(4) 0.9677(3) 0.0383(12) Uani 1 1 d .
O11 O 0.17113(15) 0.1423(4) 0.7930(2) 0.0323(11) Uani 1 1 d .
O12 O 0.14155(17) 0.1350(5) 0.8669(3) 0.0514(16) Uani 1 1 d .
O13 O 0.24908(16) 0.1539(5) 0.6917(3) 0.0408(13) Uani 1 1 d .
O14 O 0.17808(15) 0.1509(4) 0.6664(2) 0.0310(10) Uani 1 1 d .
O15 O 0.16405(16) 0.1159(4) 0.3067(3) 0.0394(12) Uani 1 1 d .
O16 O 0.09476(16) 0.1217(4) 0.2888(3) 0.0399(13) Uani 1 1 d .
O17 O 0.23705(15) -0.0120(4) 0.7751(3) 0.0335(11) Uani 1 1 d .
H17A H 0.2471 -0.0434 0.8220 0.050 Uiso 1 1 d R
H17B H 0.2580 -0.0281 0.7585 0.050 Uiso 1 1 d R
O18 O 0.23360(18) 0.3122(4) 0.7911(3) 0.0411(12) Uani 1 1 d .
H18A H 0.2429 0.3326 0.8406 0.062 Uiso 1 1 d R
H18B H 0.2031 0.3359 0.7581 0.062 Uiso 1 1 d R
O19 O 0.16261(15) 0.1108(4) 0.1734(2) 0.0296(10) Uani 1 1 d .
O20 O 0.18819(16) 0.1243(4) 0.0953(3) 0.0356(11) Uani 1 1 d .
O21 O 0.02678(15) 0.1157(4) 0.1306(2) 0.0343(11) Uani 1 1 d .
O22 O -0.03783(15) 0.1204(4) 0.0223(3) 0.0400(12) Uani 1 1 d .
O23 O 0.09807(15) -0.0443(4) 0.1881(2) 0.0326(10) Uani 1 1 d .
H23A H 0.0850 -0.0676 0.1381 0.049 Uiso 1 1 d R
H23C H 0.0789 -0.0646 0.2073 0.049 Uiso 1 1 d R
O24 O 0.10197(18) 0.2826(4) 0.1905(3) 0.0439(13) Uani 1 1 d .
H24A H 0.0895 0.3070 0.1409 0.066 Uiso 1 1 d R
H24D H 0.0833 0.3055 0.2100 0.066 Uiso 1 1 d R
N1 N 0.08939(17) 0.6220(4) -0.0209(3) 0.0239(11) Uani 1 1 d .
N2 N 0.25412(17) 0.1396(4) 0.9034(3) 0.0223(10) Uani 1 1 d .
N3 N 0.07744(18) 0.1245(4) 0.0703(3) 0.0254(11) Uani 1 1 d .
C1 C 0.0572(2) 0.6334(5) -0.0915(4) 0.0284(14) Uani 1 1 d .
C2 C 0.0687(3) 0.6363(6) -0.1451(4) 0.0421(18) Uani 1 1 d .
H2A H 0.0458 0.6417 -0.1944 0.050 Uiso 1 1 calc R
C3 C 0.1135(3) 0.6313(6) -0.1274(4) 0.0395(18) Uani 1 1 d .
H3A H 0.1212 0.6359 -0.1639 0.047 Uiso 1 1 calc R
C4 C 0.1464(2) 0.6194(6) -0.0555(4) 0.0330(15) Uani 1 1 d .
H4A H 0.1770 0.6136 -0.0423 0.040 Uiso 1 1 calc R
C5 C 0.1341(2) 0.6161(5) -0.0019(4) 0.0280(13) Uani 1 1 d .
C6 C 0.0092(2) 0.6377(5) -0.1034(3) 0.0275(13) Uani 1 1 d .
C7 C 0.1662(2) 0.6034(5) 0.0791(4) 0.0311(14) Uani 1 1 d .
C8 C 0.0202(3) 0.6120(6) 0.2066(4) 0.0366(16) Uani 1 1 d .
C9 C -0.0268(3) 0.6132(7) 0.1738(4) 0.0421(18) Uani 1 1 d .
H9A H -0.0449 0.6139 0.1225 0.051 Uiso 1 1 calc R
C10 C 0.0475(3) 0.6136(7) 0.2829(4) 0.0407(18) Uani 1 1 d .
H10A H 0.0792 0.6149 0.3051 0.049 Uiso 1 1 calc R
C11 C 0.0418(3) 0.6098(6) 0.1600(4) 0.0373(16) Uani 1 1 d .
C12 C 0.2987(2) 0.1349(5) 0.9545(3) 0.0255(13) Uani 1 1 d .
C13 C 0.3127(3) 0.1254(6) 1.0291(4) 0.0375(16) Uani 1 1 d .
H13A H 0.3436 0.1258 1.0649 0.045 Uiso 1 1 calc R
C14 C 0.2796(3) 0.1154(7) 1.0488(4) 0.0450(19) Uani 1 1 d .
H14A H 0.2878 0.1064 1.0979 0.054 Uiso 1 1 calc R
C15 C 0.2323(2) 0.1192(6) 0.9919(4) 0.0365(16) Uani 1 1 d .
H15A H 0.2092 0.1131 1.0033 0.044 Uiso 1 1 calc R
C16 C 0.2221(2) 0.1318(5) 0.9216(4) 0.0326(15) Uani 1 1 d .
C17 C 0.3304(2) 0.1385(5) 0.9238(4) 0.0290(14) Uani 1 1 d .
C18 C 0.1736(2) 0.1377(5) 0.8553(4) 0.0306(14) Uani 1 1 d .
C19 C 0.1903(2) 0.1382(5) 0.5640(3) 0.0276(13) Uani 1 1 d .
C20 C 0.2199(2) 0.1493(6) 0.5371(3) 0.0332(15) Uani 1 1 d .
H20A H 0.2507 0.1629 0.5693 0.040 Uiso 1 1 calc R
C21 C 0.2032(2) 0.1400(6) 0.4617(3) 0.0310(15) Uani 1 1 d .
H21A H 0.2231 0.1453 0.4434 0.037 Uiso 1 1 calc R
C22 C 0.1569(2) 0.1227(5) 0.4140(3) 0.0277(13) Uani 1 1 d .
C23 C 0.1269(2) 0.1104(6) 0.4408(3) 0.0305(14) Uani 1 1 d .
H23B H 0.0960 0.0986 0.4086 0.037 Uiso 1 1 calc R
C24 C 0.1440(2) 0.1161(5) 0.5154(3) 0.0283(14) Uani 1 1 d .
H24B H 0.1246 0.1053 0.5340 0.034 Uiso 1 1 calc R
C25 C 0.2070(2) 0.1487(5) 0.6439(3) 0.0279(13) Uani 1 1 d .
C26 C 0.1386(2) 0.1189(5) 0.3331(3) 0.0274(13) Uani 1 1 d .
C27 C 0.1079(2) 0.1281(5) 0.0467(4) 0.0280(13) Uani 1 1 d .
C28 C 0.0943(2) 0.1335(6) -0.0238(4) 0.0330(15) Uani 1 1 d .
H28A H 0.1157 0.1332 -0.0391 0.040 Uiso 1 1 calc R
C29 C 0.0468(3) 0.1397(6) -0.0771(4) 0.0386(17) Uani 1 1 d .
H29A H 0.0367 0.1459 -0.1272 0.046 Uiso 1 1 calc R
C30 C 0.0158(2) 0.1363(6) -0.0520(4) 0.0355(16) Uani 1 1 d .
H30A H -0.0156 0.1395 -0.0851 0.043 Uiso 1 1 calc R
C31 C 0.0326(2) 0.1281(5) 0.0231(3) 0.0243(12) Uani 1 1 d .
C32 C 0.1571(2) 0.1193(5) 0.1088(3) 0.0258(13) Uani 1 1 d .
C33 C 0.0047(2) 0.1211(5) 0.0611(4) 0.0301(14) Uani 1 1 d .
OW1 O 0.0000 0.0512(11) 0.2500 0.167(9) Uani 1 2 d S
HW1A H -0.0023 0.0527 0.2884 0.250 Uiso 0.50 1 d PR
HW1B H -0.0200 0.0899 0.2173 0.250 Uiso 0.50 1 d PR
OW2 O 0.1647(4) 0.550(2) 0.7681(7) 0.292(14) Uani 1 1 d .
HW2A H 0.1808 0.5892 0.7582 0.438 Uiso 1 1 d R
HW2B H 0.1821 0.5118 0.8039 0.438 Uiso 1 1 d R
OW3 O 0.0515(2) -0.1136(5) 0.2470(4) 0.0580(17) Uani 1 1 d .
HW3B H 0.0776 -0.1309 0.2824 0.087 Uiso 1 1 d R
HW3C H 0.0323 -0.1134 0.2618 0.087 Uiso 1 1 d R
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
O7 In1 O8 168.29(19) . .
O7 In1 O5 90.8(2) . .
O8 In1 O5 91.9(2) . .
O7 In1 N1 93.29(19) . .
O8 In1 N1 91.16(19) . .
O5 In1 N1 144.2(2) . .
O7 In1 O1 86.94(19) . .
O8 In1 O1 84.08(18) . .
O5 In1 O1 143.31(18) . .
N1 In1 O1 72.47(18) . .
O7 In1 O3 97.02(19) . .
O8 In1 O3 94.68(18) . .
O5 In1 O3 74.26(18) . .
N1 In1 O3 69.93(17) . .
O1 In1 O3 142.35(16) . .
O7 In1 O6 88.2(2) . .
O8 In1 O6 83.70(19) . .
O5 In1 O6 57.6(2) . .
N1 In1 O6 157.97(19) . .
O1 In1 O6 85.68(18) . .
O3 In1 O6 131.73(18) . .
O7 In1 C11 89.9(2) . .
O8 In1 C11 87.0(2) . .
O5 In1 C11 29.0(2) . .
N1 In1 C11 172.7(2) . .
O1 In1 C11 114.3(2) . .
O3 In1 C11 103.2(2) . .
O6 In1 C11 28.6(2) . .
O17 In2 O18 176.51(19) . .
O17 In2 N2 93.15(19) . .
O18 In2 N2 90.0(2) . .
O17 In2 O9 88.13(18) . .
O18 In2 O9 91.4(2) . .
N2 In2 O9 72.24(17) . .
O17 In2 O11 93.06(18) . .
O18 In2 O11 89.42(19) . .
N2 In2 O11 70.80(17) . .
O9 In2 O11 143.04(16) . .
O17 In2 O14 87.17(18) . .
O18 In2 O14 91.02(19) . .
N2 In2 O14 147.31(17) . .
O9 In2 O14 140.37(16) . .
O11 In2 O14 76.53(16) . .
O17 In2 O13 84.5(2) . .
O18 In2 O13 92.0(2) . .
N2 In2 O13 154.69(18) . .
O9 In2 O13 82.49(17) . .
O11 In2 O13 134.42(17) . .
O14 In2 O13 57.89(16) . .
O17 In2 C25 83.8(2) . .
O18 In2 C25 93.1(2) . .
N2 In2 C25 175.3(2) . .
O9 In2 C25 111.13(19) . .
O11 In2 C25 105.72(19) . .
O14 In2 C25 29.24(18) . .
O13 In2 C25 28.71(19) . .
O23 In3 O24 175.23(19) . .
O23 In3 N3 91.58(19) . .
O24 In3 N3 88.5(2) . .
O23 In3 O16 89.4(2) . .
O24 In3 O16 88.4(2) . .
N3 In3 O16 154.04(19) . .
O23 In3 O21 85.08(19) . .
O24 In3 O21 90.4(2) . .
N3 In3 O21 71.81(18) . .
O16 In3 O21 82.45(17) . .
O23 In3 O19 90.77(18) . .
O24 In3 O19 93.77(19) . .
N3 In3 O19 71.56(18) . .
O16 In3 O19 134.37(17) . .
O21 In3 O19 142.98(16) . .
O23 In3 O15 91.22(19) . .
O24 In3 O15 91.3(2) . .
N3 In3 O15 147.74(18) . .
O16 In3 O15 58.11(17) . .
O21 In3 O15 140.44(16) . .
O19 In3 O15 76.28(16) . .
O23 In3 C26 90.48(19) . .
O24 In3 C26 89.8(2) . .
N3 In3 C26 175.7(2) . .
O16 In3 C26 29.73(19) . .
O21 In3 C26 112.14(18) . .
O19 In3 C26 104.65(18) . .
O15 In3 C26 28.37(18) . .
C7 O1 In1 118.1(4) . .
C6 O3 In1 120.0(4) . .
C11 O5 In1 94.5(4) . .
C11 O6 In1 88.8(4) . .
In1 O7 H7A 109.3 . .
In1 O7 H7B 109.5 . .
H7A O7 H7B 109.5 . .
In1 O8 H8A 109.4 . .
In1 O8 H8C 109.2 . .
H8A O8 H8C 109.5 . .
C17 O9 In2 119.0(4) . .
C18 O11 In2 120.6(4) . .
C25 O13 In2 92.2(4) . .
C25 O14 In2 91.6(4) . .
C26 O15 In3 91.1(4) . .
C26 O16 In3 91.7(4) . .
In2 O17 H17A 109.6 . .
In2 O17 H17B 109.2 . .
H17A O17 H17B 109.5 . .
In2 O18 H18A 109.4 . .
In2 O18 H18B 109.3 . .
H18A O18 H18B 109.5 . .
C32 O19 In3 120.6(4) . .
C33 O21 In3 119.2(4) . .
In3 O23 H23A 109.3 . .
In3 O23 H23C 109.3 . .
H23A O23 H23C 109.5 . .
In3 O24 H24A 109.4 . .
In3 O24 H24D 109.3 . .
H24A O24 H24D 109.5 . .
C1 N1 C5 119.8(5) . .
C1 N1 In1 121.6(4) . .
C5 N1 In1 118.6(4) . .
C16 N2 C12 121.5(5) . .
C16 N2 In2 120.3(4) . .
C12 N2 In2 118.1(4) . .
C31 N3 C27 121.5(5) . .
C31 N3 In3 119.2(4) . .
C27 N3 In3 119.2(4) . .
N1 C1 C2 120.4(6) . .
N1 C1 C6 113.2(5) . .
C2 C1 C6 126.4(6) . .
C1 C2 C3 120.9(7) . .
C1 C2 H2A 119.5 . .
C3 C2 H2A 119.5 . .
C4 C3 C2 118.9(6) . .
C4 C3 H3A 120.5 . .
C2 C3 H3A 120.5 . .
C3 C4 C5 119.3(6) . .
C3 C4 H4A 120.4 . .
C5 C4 H4A 120.4 . .
N1 C5 C4 120.7(6) . .
N1 C5 C7 113.7(5) . .
C4 C5 C7 125.6(6) . .
O4 C6 O3 126.3(6) . .
O4 C6 C1 118.8(6) . .
O3 C6 C1 114.9(5) . .
O2 C7 O1 125.2(6) . .
O2 C7 C5 117.6(6) . .
O1 C7 C5 117.1(6) . .
C10 C8 C9 120.4(6) . .
C10 C8 C11 119.7(7) . .
C9 C8 C11 119.9(7) . .
C8 C9 C10 120.3(7) . 2
C8 C9 H9A 119.8 . .
C10 C9 H9A 119.8 2 .
C8 C10 C9 119.2(7) . 2
C8 C10 H10A 120.4 . .
C9 C10 H10A 120.4 2 .
O6 C11 O5 119.0(6) . .
O6 C11 C8 122.8(7) . .
O5 C11 C8 118.1(7) . .
O6 C11 In1 62.6(4) . .
O5 C11 In1 56.5(3) . .
C8 C11 In1 174.5(6) . .
N2 C12 C13 120.5(6) . .
N2 C12 C17 114.5(5) . .
C13 C12 C17 125.0(6) . .
C12 C13 C14 118.6(7) . .
C12 C13 H13A 120.7 . .
C14 C13 H13A 120.7 . .
C13 C14 C15 118.7(6) . .
C13 C14 H14A 120.7 . .
C15 C14 H14A 120.7 . .
C16 C15 C14 118.4(6) . .
C16 C15 H15A 120.8 . .
C14 C15 H15A 120.8 . .
N2 C16 C15 122.3(7) . .
N2 C16 C18 113.3(6) . .
C15 C16 C18 124.4(6) . .
O10 C17 O9 126.0(6) . .
O10 C17 C12 117.9(6) . .
O9 C17 C12 116.1(5) . .
O12 C18 O11 127.1(7) . .
O12 C18 C16 118.1(6) . .
O11 C18 C16 114.8(6) . .
C20 C19 C24 119.9(6) . .
C20 C19 C25 120.9(6) . .
C24 C19 C25 119.2(6) . .
C19 C20 C21 119.7(6) . .
C19 C20 H20A 120.1 . .
C21 C20 H20A 120.1 . .
C20 C21 C22 119.5(6) . .
C20 C21 H21A 120.2 . .
C22 C21 H21A 120.2 . .
C21 C22 C23 121.0(6) . .
C21 C22 C26 119.7(6) . .
C23 C22 C26 119.2(6) . .
C24 C23 C22 118.8(6) . .
C24 C23 H23B 120.6 . .
C22 C23 H23B 120.6 . .
C23 C24 C19 120.8(6) . .
C23 C24 H24B 119.6 . .
C19 C24 H24B 119.6 . .
O13 C25 O14 118.1(5) . .
O13 C25 C19 122.2(6) . .
O14 C25 C19 119.6(6) . .
O13 C25 In2 59.1(3) . .
O14 C25 In2 59.2(3) . .
C19 C25 In2 174.5(5) . .
O15 C26 O16 119.0(6) . .
O15 C26 C22 122.0(6) . .
O16 C26 C22 119.0(6) . .
O15 C26 In3 60.5(3) . .
O16 C26 In3 58.5(3) . .
C22 C26 In3 176.9(5) . .
C28 C27 N3 121.1(6) . .
C28 C27 C32 125.6(6) . .
N3 C27 C32 113.2(5) . .
C27 C28 C29 120.3(6) . .
C27 C28 H28A 119.9 . .
C29 C28 H28A 119.9 . .
C30 C29 C28 117.9(6) . .
C30 C29 H29A 121.0 . .
C28 C29 H29A 121.0 . .
C29 C30 C31 118.7(6) . .
C29 C30 H30A 120.6 . .
C31 C30 H30A 120.6 . .
N3 C31 C30 120.4(6) . .
N3 C31 C33 112.8(5) . .
C30 C31 C33 126.8(6) . .
O20 C32 O19 124.9(6) . .
O20 C32 C27 119.8(6) . .
O19 C32 C27 115.2(5) . .
O22 C33 O21 124.7(6) . .
O22 C33 C31 118.5(6) . .
O21 C33 C31 116.8(6) . .
HW1A OW1 HW1B 109.5 . .
HW2A OW2 HW2B 109.5 . .
HW3B OW3 HW3C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O7 2.121(5) .
In1 O8 2.155(5) .
In1 O5 2.193(5) .
In1 N1 2.210(5) .
In1 O1 2.241(5) .
In1 O3 2.286(5) .
In1 O6 2.328(5) .
In1 C11 2.622(7) .
In2 O17 2.144(5) .
In2 O18 2.164(6) .
In2 N2 2.218(5) .
In2 O9 2.236(5) .
In2 O11 2.243(4) .
In2 O14 2.258(4) .
In2 O13 2.257(5) .
In2 C25 2.628(6) .
In3 O23 2.166(5) .
In3 O24 2.162(6) .
In3 N3 2.211(5) .
In3 O16 2.224(5) .
In3 O21 2.225(4) .
In3 O19 2.223(4) .
In3 O15 2.269(5) .
In3 C26 2.607(6) .
O1 C7 1.295(8) .
O2 C7 1.237(8) .
O3 C6 1.273(7) .
O4 C6 1.235(8) .
O5 C11 1.276(9) .
O6 C11 1.257(10) .
O7 H7A 0.9605 .
O7 H7B 0.9595 .
O8 H8A 0.8502 .
O8 H8C 0.8499 .
O9 C17 1.276(8) .
O10 C17 1.234(8) .
O11 C18 1.269(8) .
O12 C18 1.226(8) .
O13 C25 1.264(8) .
O14 C25 1.284(8) .
O15 C26 1.239(8) .
O16 C26 1.293(8) .
O17 H17A 0.9600 .
O17 H17B 0.9600 .
O18 H18A 0.9600 .
O18 H18B 0.9600 .
O19 C32 1.278(7) .
O20 C32 1.223(8) .
O21 C33 1.260(8) .
O22 C33 1.247(8) .
O23 H23A 0.9600 .
O23 H23C 0.9602 .
O24 H24A 0.9601 .
O24 H24D 0.9598 .
N1 C1 1.332(8) .
N1 C5 1.358(8) .
N2 C16 1.322(8) .
N2 C12 1.339(8) .
N3 C31 1.330(8) .
N3 C27 1.353(8) .
C1 C2 1.367(10) .
C1 C6 1.513(9) .
C2 C3 1.368(11) .
C2 H2A 0.9300 .
C3 C4 1.357(10) .
C3 H3A 0.9300 .
C4 C5 1.387(9) .
C4 H4A 0.9300 .
C5 C7 1.493(9) .
C8 C10 1.387(10) .
C8 C9 1.378(11) .
C8 C11 1.491(9) .
C9 C10 1.401(9) 2
C9 H9A 0.9300 .
C10 C9 1.401(9) 2
C10 H10A 0.9300 .
C12 C13 1.394(9) .
C12 C17 1.509(9) .
C13 C14 1.383(11) .
C13 H13A 0.9300 .
C14 C15 1.434(11) .
C14 H14A 0.9300 .
C15 C16 1.347(10) .
C15 H15A 0.9300 .
C16 C18 1.527(10) .
C19 C20 1.384(9) .
C19 C24 1.404(9) .
C19 C25 1.482(8) .
C20 C21 1.393(9) .
C20 H20A 0.9300 .
C21 C22 1.387(9) .
C21 H21A 0.9300 .
C22 C23 1.399(9) .
C22 C26 1.487(8) .
C23 C24 1.369(9) .
C23 H23B 0.9300 .
C24 H24B 0.9300 .
C27 C28 1.311(9) .
C27 C32 1.514(9) .
C28 C29 1.423(10) .
C28 H28A 0.9300 .
C29 C30 1.393(10) .
C29 H29A 0.9300 .
C30 C31 1.385(9) .
C30 H30A 0.9300 .
C31 C33 1.515(9) .
OW1 HW1A 0.8502 .
OW1 HW1B 0.8500 .
OW2 HW2A 0.8499 .
OW2 HW2B 0.8500 .
OW3 HW3B 0.8500 .
OW3 HW3C 0.8502 .
