#------------------------------------------------------------------------------
#$Date: 2019-11-23 20:23:37 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/95/4349509.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_4349509
loop_
_publ_author_name
'Du, Xi'
'Fan, Ruiqing'
'Fan, Jizhuang'
'Qiang, Liangsheng'
'Song, Yang'
'Dong, Yuwei'
'Xing, Kai'
'Wang, Ping'
'Yang, Yulin'
_publ_section_title
;
 Self-assembly of two supramolecular indium(iii) metal--organic frameworks
 for reversible iodine capture and large band gap change semiconductor
 behavior
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1480
_journal_paper_doi               10.1039/C6QI00259E
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'C54 H41 Cl4 In2 N9 O6'
_chemical_formula_weight         1283.40
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-26 deposited with the CCDC.
2016-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.797(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9345(7)
_cell_length_b                   21.3890(10)
_cell_length_c                   17.4012(9)
_cell_measurement_reflns_used    10199
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      3.02
_cell_volume                     5551.9(5)
_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, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.981
_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  0.0990
_diffrn_reflns_av_sigmaI/netI    0.1082
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29990
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  0.8130
_exptl_absorpt_correction_T_min  0.7740
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.711
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         10011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1903
_reflns_number_gt                6003
_reflns_number_total             10011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00259e2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4349509
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 -0.90608(4) 0.08519(3) -0.18930(3) 0.02558(18) Uani 1 1 d .
In2 In -0.39511(4) 0.17622(3) 0.03343(3) 0.02704(18) Uani 1 1 d .
Cl1 Cl -0.81349(16) 0.02753(11) -0.27478(14) 0.0437(6) Uani 1 1 d .
Cl2 Cl -1.00256(15) 0.14364(12) -0.27765(13) 0.0425(6) Uani 1 1 d .
Cl3 Cl -0.49403(15) 0.26576(10) 0.02574(13) 0.0382(5) Uani 1 1 d .
Cl4 Cl -0.29318(15) 0.20577(11) 0.13901(13) 0.0402(6) Uani 1 1 d .
O1 O -0.8376(4) 0.0642(3) -0.0804(3) 0.0295(13) Uani 1 1 d .
O2 O -0.7626(4) 0.1072(3) 0.0206(3) 0.0352(15) Uani 1 1 d .
O3 O -0.3321(4) 0.0902(3) -0.0044(3) 0.0340(14) Uani 1 1 d .
O4 O -0.2750(4) 0.0445(3) -0.1056(4) 0.0399(15) Uani 1 1 d .
N1 N -1.0077(4) 0.1202(3) -0.0908(4) 0.0254(15) Uani 1 1 d .
N2 N -0.9968(4) 0.0075(3) -0.1632(4) 0.0248(15) Uani 1 1 d .
N3 N -1.1020(4) -0.0363(3) -0.0925(4) 0.0281(16) Uani 1 1 d .
H3A H -1.1421 -0.0404 -0.0575 0.034 Uiso 1 1 calc R
N4 N -0.7926(4) 0.1583(3) -0.1722(4) 0.0238(15) Uani 1 1 d .
N5 N -0.4807(4) 0.1142(3) 0.0994(4) 0.0258(16) Uani 1 1 d .
N6 N -0.5934(5) 0.0443(3) 0.1032(4) 0.0305(17) Uani 1 1 d .
H6A H -0.6367 0.0188 0.0874 0.037 Uiso 1 1 calc R
N7 N -0.5036(4) 0.1292(3) -0.0576(4) 0.0221(14) Uani 1 1 d .
N8 N -0.2937(4) 0.2046(3) -0.0556(4) 0.0280(16) Uani 1 1 d .
N9 N -0.288(5) 0.058(4) -0.377(3) 0.54(7) Uani 1 1 d .
C1 C -0.9630(6) 0.2284(4) -0.0832(6) 0.037(2) Uani 1 1 d .
H1A H -0.9327 0.2234 -0.1296 0.045 Uiso 1 1 calc R
C2 C -0.9604(7) 0.2855(4) -0.0458(5) 0.042(2) Uani 1 1 d .
H2A H -0.9272 0.3194 -0.0653 0.051 Uiso 1 1 calc R
C3 C -1.0084(7) 0.2928(5) 0.0227(6) 0.053(3) Uani 1 1 d .
H3B H -1.0069 0.3320 0.0483 0.064 Uiso 1 1 calc R
C4 C -1.0568(7) 0.2445(4) 0.0527(6) 0.045(3) Uani 1 1 d .
H4A H -1.0895 0.2507 0.0975 0.055 Uiso 1 1 calc R
C5 C -1.0572(6) 0.1848(4) 0.0153(5) 0.033(2) Uani 1 1 d .
C6 C -1.0096(5) 0.1779(4) -0.0536(5) 0.0278(19) Uani 1 1 d .
C7 C -1.1045(6) 0.1330(4) 0.0443(5) 0.034(2) Uani 1 1 d .
H7A H -1.1364 0.1371 0.0899 0.041 Uiso 1 1 calc R
C8 C -1.1040(5) 0.0767(4) 0.0059(5) 0.030(2) Uani 1 1 d .
H8A H -1.1355 0.0414 0.0238 0.035 Uiso 1 1 calc R
C9 C -1.0544(5) 0.0736(4) -0.0612(4) 0.0198(17) Uani 1 1 d .
C10 C -1.0512(5) 0.0148(4) -0.1054(4) 0.0254(18) Uani 1 1 d .
C11 C -1.0130(5) -0.0535(4) -0.1905(5) 0.0285(19) Uani 1 1 d .
C12 C -1.0779(5) -0.0805(4) -0.1456(5) 0.032(2) Uani 1 1 d .
C13 C -0.9740(6) -0.0862(4) -0.2507(5) 0.040(2) Uani 1 1 d .
H13A H -0.9305 -0.0678 -0.2817 0.048 Uiso 1 1 calc R
C14 C -1.0038(7) -0.1483(5) -0.2618(6) 0.050(3) Uani 1 1 d .
H14A H -0.9791 -0.1725 -0.3014 0.061 Uiso 1 1 calc R
C15 C -1.0682(7) -0.1756(5) -0.2171(6) 0.051(3) Uani 1 1 d .
H15A H -1.0857 -0.2176 -0.2270 0.061 Uiso 1 1 calc R
C16 C -1.1085(6) -0.1424(4) -0.1569(5) 0.037(2) Uani 1 1 d .
H16A H -1.1528 -0.1606 -0.1265 0.044 Uiso 1 1 calc R
C17 C -0.7897(5) 0.1071(4) -0.0485(5) 0.028(2) Uani 1 1 d .
C18 C -0.7607(5) 0.1596(4) -0.0995(4) 0.0243(18) Uani 1 1 d .
C19 C -0.6996(6) 0.2061(4) -0.0716(5) 0.030(2) Uani 1 1 d .
H19A H -0.6796 0.2067 -0.0189 0.035 Uiso 1 1 calc R
C20 C -0.6702(6) 0.2498(4) -0.1209(5) 0.036(2) Uani 1 1 d .
H20A H -0.6315 0.2824 -0.1027 0.043 Uiso 1 1 calc R
C21 C -0.6980(5) 0.2462(4) -0.2006(5) 0.0292(19) Uani 1 1 d .
C22 C -0.6622(6) 0.2881(4) -0.2554(5) 0.040(2) Uani 1 1 d .
H22A H -0.6229 0.3209 -0.2390 0.048 Uiso 1 1 calc R
C23 C -0.6858(6) 0.2802(5) -0.3325(6) 0.041(2) Uani 1 1 d .
H23A H -0.6611 0.3069 -0.3696 0.049 Uiso 1 1 calc R
C24 C -0.7467(6) 0.2323(4) -0.3566(6) 0.039(2) Uani 1 1 d .
H24A H -0.7629 0.2275 -0.4098 0.047 Uiso 1 1 calc R
C25 C -0.7826(6) 0.1927(4) -0.3040(5) 0.032(2) Uani 1 1 d .
H25A H -0.8239 0.1612 -0.3209 0.038 Uiso 1 1 calc R
C26 C -0.7583(5) 0.1987(4) -0.2249(5) 0.0250(18) Uani 1 1 d .
C27 C -0.4449(6) 0.1185(5) 0.2442(5) 0.040(2) Uani 1 1 d .
H27A H -0.3971 0.1477 0.2432 0.049 Uiso 1 1 calc R
C28 C -0.4727(7) 0.0927(5) 0.3133(6) 0.049(3) Uani 1 1 d .
H28A H -0.4432 0.1048 0.3606 0.059 Uiso 1 1 calc R
C29 C -0.5439(7) 0.0489(5) 0.3142(6) 0.050(3) Uani 1 1 d .
H29A H -0.5603 0.0322 0.3621 0.060 Uiso 1 1 calc R
C30 C -0.5908(7) 0.0293(5) 0.2472(5) 0.046(3) Uani 1 1 d .
H30A H -0.6385 0.0000 0.2480 0.056 Uiso 1 1 calc R
C31 C -0.5631(5) 0.0556(4) 0.1791(5) 0.0293(19) Uani 1 1 d .
C32 C -0.4920(6) 0.0985(4) 0.1769(5) 0.030(2) Uani 1 1 d .
C33 C -0.5418(5) 0.0809(4) 0.0586(5) 0.0252(18) Uani 1 1 d .
C34 C -0.5510(5) 0.0847(4) -0.0259(5) 0.0243(18) Uani 1 1 d .
C35 C -0.6058(5) 0.0398(4) -0.0667(5) 0.0271(19) Uani 1 1 d .
H35A H -0.6374 0.0084 -0.0405 0.033 Uiso 1 1 calc R
C36 C -0.6106(6) 0.0444(4) -0.1470(5) 0.030(2) Uani 1 1 d .
H36A H -0.6455 0.0153 -0.1769 0.036 Uiso 1 1 calc R
C37 C -0.5629(6) 0.0927(4) -0.1837(5) 0.030(2) Uani 1 1 d .
C38 C -0.5110(5) 0.1357(4) -0.1372(5) 0.0252(18) Uani 1 1 d .
C39 C -0.4680(5) 0.1860(4) -0.1712(5) 0.030(2) Uani 1 1 d .
H39A H -0.4365 0.2163 -0.1404 0.036 Uiso 1 1 calc R
C40 C -0.4721(6) 0.1910(5) -0.2509(5) 0.040(2) Uani 1 1 d .
H40A H -0.4410 0.2240 -0.2746 0.048 Uiso 1 1 calc R
C41 C -0.5226(7) 0.1472(5) -0.2981(6) 0.046(3) Uani 1 1 d .
H41A H -0.5245 0.1511 -0.3525 0.056 Uiso 1 1 calc R
C42 C -0.5677(7) 0.1002(4) -0.2646(5) 0.041(2) Uani 1 1 d .
H42A H -0.6027 0.0721 -0.2957 0.049 Uiso 1 1 calc R
C43 C -0.2945(5) 0.0913(4) -0.0654(5) 0.0245(18) Uani 1 1 d .
C44 C -0.2679(5) 0.1554(4) -0.0965(5) 0.029(2) Uani 1 1 d .
C45 C -0.2216(6) 0.1608(5) -0.1647(5) 0.039(2) Uani 1 1 d .
H45A H -0.2041 0.1248 -0.1921 0.047 Uiso 1 1 calc R
C46 C -0.2022(6) 0.2211(5) -0.1909(6) 0.041(2) Uani 1 1 d .
H46A H -0.1733 0.2269 -0.2377 0.049 Uiso 1 1 calc R
C47 C -0.2265(6) 0.2730(4) -0.1463(5) 0.036(2) Uani 1 1 d .
C48 C -0.2076(7) 0.3361(5) -0.1700(7) 0.055(3) Uani 1 1 d .
H48A H -0.1810 0.3438 -0.2176 0.066 Uiso 1 1 calc R
C49 C -0.2283(8) 0.3843(6) -0.1231(7) 0.064(3) Uani 1 1 d .
H49A H -0.2161 0.4259 -0.1388 0.076 Uiso 1 1 calc R
C50 C -0.2681(7) 0.3742(5) -0.0505(7) 0.061(3) Uani 1 1 d .
H50A H -0.2798 0.4089 -0.0185 0.073 Uiso 1 1 calc R
C51 C -0.2896(6) 0.3141(4) -0.0266(6) 0.041(2) Uani 1 1 d .
H51A H -0.3159 0.3072 0.0213 0.049 Uiso 1 1 calc R
C52 C -0.2708(6) 0.2635(4) -0.0761(5) 0.033(2) Uani 1 1 d .
OW2 O -0.6455(17) 0.0644(11) 0.5282(14) 0.301(12) Uani 1 1 d .
HW2A H -0.5923 0.0501 0.5325 0.451 Uiso 1 1 d R
HW2B H -0.6466 0.1010 0.5472 0.451 Uiso 1 1 d R
OW1 O -0.058(3) 0.504(4) 0.003(5) 0.59(4) Uani 1 1 d .
HW1A H -0.0179 0.4958 -0.0286 0.882 Uiso 1 1 d R
HW1B H -0.0727 0.5425 -0.0015 0.882 Uiso 1 1 d R
C53 C -0.1751(16) 0.0083(11) -0.3046(14) 0.147(8) Uani 1 1 d .
H53A H -0.1167 0.0292 -0.2997 0.220 Uiso 1 1 calc R
H53B H -0.1681 -0.0327 -0.3289 0.220 Uiso 1 1 calc R
H53C H -0.1986 0.0027 -0.2535 0.220 Uiso 1 1 calc R
C54 C -0.238(5) 0.047(3) -0.352(4) 0.29(3) Uani 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'
Cl Cl 0.1484 0.1585 '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
O1 In1 N2 86.1(2) .
O1 In1 N4 73.4(2) .
N2 In1 N4 159.4(2) .
O1 In1 Cl2 156.03(16) .
N2 In1 Cl2 99.69(17) .
N4 In1 Cl2 98.23(17) .
O1 In1 Cl1 99.96(16) .
N2 In1 Cl1 96.79(18) .
N4 In1 Cl1 89.22(17) .
Cl2 In1 Cl1 102.39(9) .
O1 In1 N1 74.6(2) .
N2 In1 N1 71.3(2) .
N4 In1 N1 100.3(2) .
Cl2 In1 N1 85.20(16) .
Cl1 In1 N1 166.97(17) .
O3 In2 N5 85.4(2) .
O3 In2 N8 73.3(2) .
N5 In2 N8 158.1(2) .
O3 In2 Cl4 100.69(16) .
N5 In2 Cl4 96.95(18) .
N8 In2 Cl4 91.84(17) .
O3 In2 Cl3 157.20(16) .
N5 In2 Cl3 97.89(18) .
N8 In2 Cl3 100.01(19) .
Cl4 In2 Cl3 101.29(8) .
O3 In2 N7 74.8(2) .
N5 In2 N7 72.9(2) .
N8 In2 N7 96.3(2) .
Cl4 In2 N7 169.00(16) .
Cl3 In2 N7 84.56(16) .
C17 O1 In1 117.7(5) .
C43 O3 In2 117.9(5) .
C9 N1 C6 117.3(7) .
C9 N1 In1 113.2(5) .
C6 N1 In1 128.3(5) .
C10 N2 C11 105.3(6) .
C10 N2 In1 118.1(5) .
C11 N2 In1 136.6(5) .
C10 N3 C12 106.0(7) .
C10 N3 H3A 127.0 .
C12 N3 H3A 127.0 .
C18 N4 C26 119.5(7) .
C18 N4 In1 111.2(5) .
C26 N4 In1 129.2(5) .
C33 N5 C32 105.8(7) .
C33 N5 In2 116.2(5) .
C32 N5 In2 138.0(5) .
C33 N6 C31 105.9(7) .
C33 N6 H6A 127.1 .
C31 N6 H6A 127.1 .
C34 N7 C38 117.9(7) .
C34 N7 In2 112.3(5) .
C38 N7 In2 128.8(5) .
C44 N8 C52 120.6(7) .
C44 N8 In2 111.5(5) .
C52 N8 In2 127.2(6) .
C2 C1 C6 120.8(9) .
C2 C1 H1A 119.6 .
C6 C1 H1A 119.6 .
C1 C2 C3 119.0(10) .
C1 C2 H2A 120.5 .
C3 C2 H2A 120.5 .
C4 C3 C2 121.8(10) .
C4 C3 H3B 119.1 .
C2 C3 H3B 119.1 .
C3 C4 C5 119.2(9) .
C3 C4 H4A 120.4 .
C5 C4 H4A 120.4 .
C7 C5 C6 119.5(8) .
C7 C5 C4 121.7(8) .
C6 C5 C4 118.7(8) .
N1 C6 C1 119.4(8) .
N1 C6 C5 120.2(8) .
C1 C6 C5 120.4(8) .
C8 C7 C5 119.6(8) .
C8 C7 H7A 120.2 .
C5 C7 H7A 120.2 .
C7 C8 C9 117.3(8) .
C7 C8 H8A 121.4 .
C9 C8 H8A 121.4 .
N1 C9 C8 126.0(7) .
N1 C9 C10 113.9(6) .
C8 C9 C10 120.1(7) .
N2 C10 N3 113.4(7) .
N2 C10 C9 122.0(7) .
N3 C10 C9 124.7(7) .
C12 C11 N2 107.9(7) .
C12 C11 C13 122.1(8) .
N2 C11 C13 130.0(8) .
N3 C12 C11 107.4(7) .
N3 C12 C16 130.0(8) .
C11 C12 C16 122.6(8) .
C11 C13 C14 115.5(9) .
C11 C13 H13A 122.3 .
C14 C13 H13A 122.3 .
C15 C14 C13 122.6(9) .
C15 C14 H14A 118.7 .
C13 C14 H14A 118.7 .
C14 C15 C16 122.0(9) .
C14 C15 H15A 119.0 .
C16 C15 H15A 119.0 .
C12 C16 C15 115.2(8) .
C12 C16 H16A 122.4 .
C15 C16 H16A 122.4 .
O2 C17 O1 124.8(8) .
O2 C17 C18 118.4(8) .
O1 C17 C18 116.8(7) .
N4 C18 C19 122.2(7) .
N4 C18 C17 116.4(7) .
C19 C18 C17 121.3(7) .
C20 C19 C18 119.4(8) .
C20 C19 H19A 120.3 .
C18 C19 H19A 120.3 .
C19 C20 C21 119.2(8) .
C19 C20 H20A 120.4 .
C21 C20 H20A 120.4 .
C26 C21 C20 118.8(8) .
C26 C21 C22 120.4(8) .
C20 C21 C22 120.8(8) .
C23 C22 C21 119.0(9) .
C23 C22 H22A 120.5 .
C21 C22 H22A 120.5 .
C22 C23 C24 120.3(9) .
C22 C23 H23A 119.9 .
C24 C23 H23A 119.9 .
C25 C24 C23 120.9(9) .
C25 C24 H24A 119.6 .
C23 C24 H24A 119.6 .
C24 C25 C26 120.2(9) .
C24 C25 H25A 119.9 .
C26 C25 H25A 119.9 .
N4 C26 C21 120.4(7) .
N4 C26 C25 120.3(7) .
C21 C26 C25 119.3(8) .
C32 C27 C28 116.0(9) .
C32 C27 H27A 122.0 .
C28 C27 H27A 122.0 .
C27 C28 C29 121.5(10) .
C27 C28 H28A 119.3 .
C29 C28 H28A 119.3 .
C30 C29 C28 122.4(9) .
C30 C29 H29A 118.8 .
C28 C29 H29A 118.8 .
C31 C30 C29 115.6(9) .
C31 C30 H30A 122.2 .
C29 C30 H30A 122.2 .
C30 C31 N6 129.8(8) .
C30 C31 C32 122.9(8) .
N6 C31 C32 107.3(7) .
C27 C32 C31 121.6(8) .
C27 C32 N5 130.4(8) .
C31 C32 N5 108.0(7) .
N5 C33 N6 113.1(7) .
N5 C33 C34 122.1(7) .
N6 C33 C34 124.9(7) .
N7 C34 C35 125.6(7) .
N7 C34 C33 115.5(7) .
C35 C34 C33 118.9(7) .
C36 C35 C34 116.7(8) .
C36 C35 H35A 121.6 .
C34 C35 H35A 121.6 .
C35 C36 C37 119.8(8) .
C35 C36 H36A 120.1 .
C37 C36 H36A 120.1 .
C42 C37 C36 121.8(8) .
C42 C37 C38 119.3(8) .
C36 C37 C38 118.9(8) .
N7 C38 C39 118.8(7) .
N7 C38 C37 121.0(7) .
C39 C38 C37 120.2(7) .
C40 C39 C38 118.8(8) .
C40 C39 H39A 120.6 .
C38 C39 H39A 120.6 .
C39 C40 C41 121.2(9) .
C39 C40 H40A 119.4 .
C41 C40 H40A 119.4 .
C42 C41 C40 119.7(9) .
C42 C41 H41A 120.2 .
C40 C41 H41A 120.2 .
C41 C42 C37 120.7(9) .
C41 C42 H42A 119.7 .
C37 C42 H42A 119.7 .
O3 C43 O4 126.4(8) .
O3 C43 C44 117.4(7) .
O4 C43 C44 116.2(7) .
N8 C44 C45 123.4(8) .
N8 C44 C43 115.4(7) .
C45 C44 C43 121.1(8) .
C46 C45 C44 117.8(9) .
C46 C45 H45A 121.1 .
C44 C45 H45A 121.1 .
C45 C46 C47 118.9(9) .
C45 C46 H46A 120.6 .
C47 C46 H46A 120.6 .
C46 C47 C52 119.9(8) .
C46 C47 C48 121.3(9) .
C52 C47 C48 118.7(9) .
C49 C48 C47 119.0(10) .
C49 C48 H48A 120.5 .
C47 C48 H48A 120.5 .
C48 C49 C50 121.9(10) .
C48 C49 H49A 119.1 .
C50 C49 H49A 119.1 .
C51 C50 C49 120.8(11) .
C51 C50 H50A 119.6 .
C49 C50 H50A 119.6 .
C50 C51 C52 117.8(10) .
C50 C51 H51A 121.1 .
C52 C51 H51A 121.1 .
N8 C52 C51 119.3(8) .
N8 C52 C47 119.2(8) .
C51 C52 C47 121.5(8) .
HW2A OW2 HW2B 109.5 .
OW1 OW1 HW1A 37.8 3_565
OW1 OW1 HW1B 109.9 3_565
HW1A OW1 HW1B 109.5 .
C54 C53 H53A 109.5 .
C54 C53 H53B 109.5 .
H53A C53 H53B 109.5 .
C54 C53 H53C 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
N9 C54 C53 159(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O1 2.157(6) .
In1 N2 2.206(6) .
In1 N4 2.314(6) .
In1 Cl2 2.406(2) .
In1 Cl1 2.418(2) .
In1 N1 2.461(6) .
In2 O3 2.183(6) .
In2 N5 2.203(6) .
In2 N8 2.301(6) .
In2 Cl4 2.412(2) .
In2 Cl3 2.418(2) .
In2 N7 2.427(6) .
O1 C17 1.274(10) .
O2 C17 1.249(10) .
O3 C43 1.224(10) .
O4 C43 1.263(10) .
N1 C9 1.333(10) .
N1 C6 1.396(10) .
N2 C10 1.332(10) .
N2 C11 1.405(10) .
N3 C10 1.354(10) .
N3 C12 1.383(11) .
N3 H3A 0.8800 .
N4 C18 1.331(10) .
N4 C26 1.378(10) .
N5 C33 1.336(10) .
N5 C32 1.408(10) .
N6 C33 1.368(10) .
N6 C31 1.396(10) .
N6 H6A 0.8800 .
N7 C34 1.323(10) .
N7 C38 1.392(10) .
N8 C44 1.338(11) .
N8 C52 1.357(10) .
N9 C54 0.88(13) .
C1 C2 1.385(12) .
C1 C6 1.397(12) .
C1 H1A 0.9500 .
C2 C3 1.429(14) .
C2 H2A 0.9500 .
C3 C4 1.377(14) .
C3 H3B 0.9500 .
C4 C5 1.433(12) .
C4 H4A 0.9500 .
C5 C7 1.421(12) .
C5 C6 1.430(12) .
C7 C8 1.376(12) .
C7 H7A 0.9500 .
C8 C9 1.415(11) .
C8 H8A 0.9500 .
C9 C10 1.475(11) .
C11 C12 1.399(12) .
C11 C13 1.411(12) .
C12 C16 1.411(12) .
C13 C14 1.411(12) .
C13 H13A 0.9500 .
C14 C15 1.394(14) .
C14 H14A 0.9500 .
C15 C16 1.422(14) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C17 C18 1.507(11) .
C18 C19 1.420(11) .
C19 C20 1.356(12) .
C19 H19A 0.9500 .
C20 C21 1.431(12) .
C20 H20A 0.9500 .
C21 C26 1.408(11) .
C21 C22 1.431(12) .
C22 C23 1.381(13) .
C22 H22A 0.9500 .
C23 C24 1.421(13) .
C23 H23A 0.9500 .
C24 C25 1.374(12) .
C24 H24A 0.9500 .
C25 C26 1.412(11) .
C25 H25A 0.9500 .
C27 C32 1.403(12) .
C27 C28 1.404(13) .
C27 H27A 0.9500 .
C28 C29 1.418(14) .
C28 H28A 0.9500 .
C29 C30 1.394(14) .
C29 H29A 0.9500 .
C30 C31 1.393(12) .
C30 H30A 0.9500 .
C31 C32 1.406(12) .
C33 C34 1.471(11) .
C34 C35 1.428(11) .
C35 C36 1.400(11) .
C35 H35A 0.9500 .
C36 C37 1.424(11) .
C36 H36A 0.9500 .
C37 C42 1.414(12) .
C37 C38 1.429(12) .
C38 C39 1.400(11) .
C39 C40 1.388(12) .
C39 H39A 0.9500 .
C40 C41 1.435(14) .
C40 H40A 0.9500 .
C41 C42 1.356(13) .
C41 H41A 0.9500 .
C42 H42A 0.9500 .
C43 C44 1.534(12) .
C44 C45 1.407(12) .
C45 C46 1.402(13) .
C45 H45A 0.9500 .
C46 C47 1.411(13) .
C46 H46A 0.9500 .
C47 C52 1.433(12) .
C47 C48 1.443(13) .
C48 C49 1.360(16) .
C48 H48A 0.9500 .
C49 C50 1.438(16) .
C49 H49A 0.9500 .
C50 C51 1.393(14) .
C50 H50A 0.9500 .
C51 C52 1.419(13) .
C51 H51A 0.9500 .
OW2 HW2A 0.8501 .
OW2 HW2B 0.8501 .
OW1 OW1 1.76(8) 3_565
OW1 HW1A 0.8500 .
OW1 HW1B 0.8501 .
C53 C54 1.47(7) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
