#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:00:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180367 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/36/7203680.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_7203680
loop_
_publ_author_name
'Aurélien Auger'
'Paul M. Burnham'
'Isabelle Chambrier'
'Michael J. Cook'
'David L. Hughes'
_publ_section_title
;
 X-Ray crystallographic studies of three substituted indium(iii)
 phthalocyanines: effect of ring substitution and the axial ligand on
 molecular geometry and packing
;
_journal_issue                   1
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              168
_journal_paper_doi               10.1039/b413189b
_journal_volume                  15
_journal_year                    2005
_chemical_formula_moiety         'C76 H103 Br Cl In N8 O2'
_chemical_formula_structural     '[InCl(hexa-hexyl-dibutoxy,Br-phthalocyanine)]'
_chemical_formula_sum            'C76 H103 Br Cl In N8 O2'
_chemical_formula_weight         1390.84
_chemical_name_common            'Compound 3'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.54(3)
_cell_angle_beta                 103.32(3)
_cell_angle_gamma                92.96(3)
_cell_formula_units_Z            2
_cell_length_a                   12.694(3)
_cell_length_b                   17.033(3)
_cell_length_c                   17.996(4)
_cell_measurement_temperature    140(1)
_cell_volume                     3556.8(16)
_computing_cell_refinement       'DENZO/CELL (Otwinowski and Minor, 1985)'
_computing_data_collection       'MSC R-Axis-II control software'
_computing_data_reduction
'DENZO, SCALEPACK (Otwinowski and Minor, 1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device       'Rigaku R-Axis-IIc'
_diffrn_measurement_method       'image-plate oscillation photos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_sigmaI/netI    0.1490
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19249
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.24
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            'fine, green'
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          1.4
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.346
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         11790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0682
_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)+(0.0900P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1885
_reflns_number_gt                6567
_reflns_number_total             11790
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b413189b.txt
_cod_data_source_block           aura3
_cod_original_cell_volume        3556.8(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203680
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In In 0.24757(4) 0.46986(3) 0.30812(3) 0.03957(17) Uani 1 1 d . . .
Cl Cl 0.14493(17) 0.56855(14) 0.27023(13) 0.0684(6) Uani 1 1 d . . .
Br5 Br 0.51161(7) 0.33033(6) -0.10171(5) 0.0658(3) Uani 0.95 1 d P . .
N1 N 0.3511(4) 0.4391(3) 0.2266(3) 0.0411(13) Uani 1 1 d . . .
C2 C 0.3168(5) 0.3823(4) 0.1485(4) 0.0400(16) Uani 1 1 d . B .
C3 C 0.3990(5) 0.3935(4) 0.1067(4) 0.0424(16) Uani 1 1 d . . .
C4 C 0.4068(5) 0.3516(5) 0.0257(4) 0.0460(17) Uani 1 1 d . . .
C5 C 0.4973(6) 0.3806(5) 0.0069(4) 0.0512(19) Uani 1 1 d . . .
C6 C 0.5788(6) 0.4423(5) 0.0596(4) 0.0468(18) Uani 1 1 d . . .
H6 H 0.6384 0.4568 0.0425 0.056 Uiso 1 1 calc R . .
C7 C 0.5732(5) 0.4841(4) 0.1400(4) 0.0454(17) Uani 1 1 d . . .
C8 C 0.4804(5) 0.4580(4) 0.1616(4) 0.0408(16) Uani 1 1 d . . .
C9 C 0.4485(5) 0.4858(4) 0.2391(4) 0.0372(15) Uani 1 1 d . . .
N10 N 0.5079(4) 0.5449(3) 0.3070(3) 0.0421(14) Uani 1 1 d . . .
N11 N 0.3963(4) 0.5336(3) 0.3976(3) 0.0382(13) Uani 1 1 d . . .
C12 C 0.4854(5) 0.5665(4) 0.3802(4) 0.0394(16) Uani 1 1 d . . .
C13 C 0.5542(5) 0.6268(4) 0.4535(4) 0.0393(16) Uani 1 1 d . . .
C14 C 0.6505(5) 0.6801(4) 0.4680(4) 0.0431(16) Uani 1 1 d . . .
C15 C 0.6959(5) 0.7284(4) 0.5485(4) 0.0475(17) Uani 1 1 d . . .
H15 H 0.7603 0.7640 0.5608 0.057 Uiso 1 1 calc R . .
C16 C 0.6514(5) 0.7274(4) 0.6127(4) 0.0460(17) Uani 1 1 d . . .
H16 H 0.6883 0.7605 0.6654 0.055 Uiso 1 1 calc R . .
C17 C 0.5540(5) 0.6784(4) 0.5999(4) 0.0376(15) Uani 1 1 d . . .
C18 C 0.5060(5) 0.6264(4) 0.5184(4) 0.0414(16) Uani 1 1 d . . .
C19 C 0.4058(5) 0.5682(4) 0.4796(4) 0.0379(15) Uani 1 1 d . . .
N20 N 0.3354(4) 0.5511(3) 0.5208(3) 0.0354(12) Uani 1 1 d . . .
N21 N 0.2082(4) 0.4424(3) 0.4071(3) 0.0366(12) Uani 1 1 d . . .
C22 C 0.2451(5) 0.4941(4) 0.4882(4) 0.0378(15) Uani 1 1 d . . .
C23 C 0.1730(5) 0.4750(4) 0.5329(4) 0.0367(15) Uani 1 1 d . . .
C24 C 0.1686(5) 0.5126(4) 0.6146(4) 0.0385(15) Uani 1 1 d . . .
C25 C 0.0820(5) 0.4775(4) 0.6350(4) 0.0451(17) Uani 1 1 d . . .
H25 H 0.0758 0.5000 0.6879 0.054 Uiso 1 1 calc R . .
C26 C 0.0055(5) 0.4118(5) 0.5815(4) 0.0473(18) Uani 1 1 d . . .
H26 H -0.0507 0.3931 0.5996 0.057 Uiso 1 1 calc R . .
C27 C 0.0085(5) 0.3724(4) 0.5018(4) 0.0400(16) Uani 1 1 d . . .
C28 C 0.0952(5) 0.4076(4) 0.4788(4) 0.0402(16) Uani 1 1 d . . .
C29 C 0.1214(5) 0.3869(4) 0.3992(4) 0.0398(15) Uani 1 1 d . . .
N30 N 0.0695(4) 0.3218(4) 0.3333(3) 0.0410(13) Uani 1 1 d . . .
N31 N 0.1659(4) 0.3447(3) 0.2380(3) 0.0407(13) Uani 1 1 d . . .
C32 C 0.0921(5) 0.3012(4) 0.2612(4) 0.0406(16) Uani 1 1 d . . .
C33 C 0.0384(5) 0.2267(4) 0.1898(4) 0.0434(17) Uani 1 1 d . B .
C34 C -0.0380(5) 0.1593(5) 0.1816(4) 0.0485(17) Uani 1 1 d . . .
C35 C -0.0721(6) 0.0998(5) 0.1035(4) 0.0554(19) Uani 1 1 d . B .
H35 H -0.1216 0.0534 0.0945 0.067 Uiso 1 1 calc R . .
C36 C -0.0343(6) 0.1073(5) 0.0382(5) 0.056(2) Uani 1 1 d . . .
H36 H -0.0611 0.0662 -0.0125 0.068 Uiso 1 1 calc R A 1
Br36 Br -0.0990(18) 0.0494(16) -0.0677(15) 0.102(7) Uiso 0.05 1 d P B 1
C37 C 0.0401(5) 0.1724(5) 0.0460(4) 0.0468(17) Uani 1 1 d . B .
C38 C 0.0789(5) 0.2315(5) 0.1249(4) 0.0464(17) Uani 1 1 d . . .
C39 C 0.1627(5) 0.3047(4) 0.1571(4) 0.0433(16) Uani 1 1 d . B .
N40 N 0.2315(4) 0.3241(4) 0.1180(3) 0.0422(13) Uani 1 1 d . . .
O4 O 0.3225(4) 0.2927(3) -0.0299(3) 0.0530(12) Uani 1 1 d . . .
C41 C 0.3468(6) 0.2078(5) -0.0462(5) 0.069(2) Uani 1 1 d . D .
H41A H 0.3187 0.1827 -0.0120 0.082 Uiso 1 1 calc R . .
H41B H 0.4251 0.2071 -0.0350 0.082 Uiso 1 1 calc R . .
C42 C 0.2927(8) 0.1596(6) -0.1349(6) 0.091(3) Uani 1 1 d . . .
H42A H 0.3217 0.1814 -0.1709 0.109 Uiso 0.50 1 calc PR C 1
H42B H 0.2139 0.1577 -0.1478 0.109 Uiso 0.50 1 calc PR C 1
H54A H 0.2144 0.1597 -0.1440 0.109 Uiso 0.50 1 calc PR C 2
H54B H 0.3171 0.1889 -0.1674 0.109 Uiso 0.50 1 calc PR C 2
C43 C 0.337(2) 0.0535(16) -0.1362(16) 0.104(8) Uiso 0.50 1 d P D 1
H43A H 0.4128 0.0597 -0.1054 0.124 Uiso 0.50 1 calc PR D 1
H43B H 0.2909 0.0242 -0.1149 0.124 Uiso 0.50 1 calc PR D 1
C44 C 0.3245(17) 0.0110(15) -0.2222(14) 0.099(6) Uiso 0.50 1 d P D 1
H44A H 0.3700 0.0422 -0.2417 0.148 Uiso 0.50 1 calc PR D 1
H44B H 0.2495 0.0066 -0.2511 0.148 Uiso 0.50 1 calc PR D 1
H44C H 0.3453 -0.0439 -0.2307 0.148 Uiso 0.50 1 calc PR D 1
C543 C 0.3133(18) 0.0761(16) -0.1627(15) 0.092(7) Uiso 0.50 1 d P D 2
H54C H 0.2751 0.0432 -0.1394 0.110 Uiso 0.50 1 calc PR D 2
H54D H 0.3909 0.0741 -0.1446 0.110 Uiso 0.50 1 calc PR D 2
C544 C 0.2748(19) 0.0368(16) -0.2589(15) 0.120(8) Uiso 0.50 1 d P D 2
H54E H 0.3117 0.0698 -0.2821 0.180 Uiso 0.50 1 calc PR D 2
H54F H 0.1973 0.0362 -0.2768 0.180 Uiso 0.50 1 calc PR D 2
H54G H 0.2921 -0.0193 -0.2760 0.180 Uiso 0.50 1 calc PR D 2
O7 O 0.6495(4) 0.5463(3) 0.1951(3) 0.0517(12) Uani 1 1 d . . .
C71 C 0.7402(6) 0.5737(5) 0.1673(5) 0.055(2) Uani 1 1 d . . .
H71A H 0.7119 0.5881 0.1193 0.066 Uiso 1 1 calc R . .
H71B H 0.7838 0.5287 0.1535 0.066 Uiso 1 1 calc R . .
C72 C 0.8093(6) 0.6479(5) 0.2333(5) 0.059(2) Uani 1 1 d . . .
H72A H 0.8339 0.6334 0.2819 0.071 Uiso 1 1 calc R . .
H72B H 0.7651 0.6927 0.2457 0.071 Uiso 1 1 calc R . .
C73 C 0.9069(6) 0.6785(6) 0.2116(5) 0.074(3) Uani 1 1 d . . .
H73A H 0.8822 0.6923 0.1626 0.089 Uiso 1 1 calc R . .
H73B H 0.9515 0.6338 0.1999 0.089 Uiso 1 1 calc R . .
C74 C 0.9773(7) 0.7556(6) 0.2791(5) 0.090(3) Uani 1 1 d . . .
H74A H 1.0388 0.7719 0.2621 0.135 Uiso 1 1 calc R . .
H74B H 1.0028 0.7422 0.3275 0.135 Uiso 1 1 calc R . .
H74C H 0.9344 0.8007 0.2897 0.135 Uiso 1 1 calc R . .
C141 C 0.6997(5) 0.6914(5) 0.4021(4) 0.0492(18) Uani 1 1 d . . .
H14A H 0.6775 0.6417 0.3541 0.059 Uiso 1 1 calc R . .
H14B H 0.7788 0.6994 0.4208 0.059 Uiso 1 1 calc R . .
C142 C 0.6606(6) 0.7685(5) 0.3809(5) 0.061(2) Uani 1 1 d . . .
H14C H 0.6762 0.8164 0.4305 0.073 Uiso 1 1 calc R . .
H14D H 0.7019 0.7808 0.3459 0.073 Uiso 1 1 calc R . .
C143 C 0.5393(7) 0.7562(6) 0.3389(5) 0.072(2) Uani 1 1 d . . .
H14E H 0.5226 0.7054 0.2919 0.086 Uiso 1 1 calc R . .
H14F H 0.4979 0.7486 0.3758 0.086 Uiso 1 1 calc R . .
C144 C 0.5021(8) 0.8281(6) 0.3117(5) 0.079(3) Uani 1 1 d . . .
H14G H 0.5343 0.8308 0.2685 0.095 Uiso 1 1 calc R . .
H14H H 0.5269 0.8802 0.3567 0.095 Uiso 1 1 calc R . .
C145 C 0.3699(10) 0.8160(7) 0.2795(7) 0.131(5) Uani 1 1 d . . .
H14I H 0.3451 0.7622 0.2368 0.158 Uiso 1 1 calc R . .
H14J H 0.3380 0.8165 0.3237 0.158 Uiso 1 1 calc R . .
C146 C 0.3325(15) 0.8819(10) 0.2484(9) 0.198(8) Uani 1 1 d . . .
H14K H 0.2541 0.8756 0.2342 0.297 Uiso 1 1 calc R . .
H14L H 0.3577 0.8779 0.2012 0.297 Uiso 1 1 calc R . .
H14M H 0.3610 0.9354 0.2894 0.297 Uiso 1 1 calc R . .
C171 C 0.5014(5) 0.6773(4) 0.6666(4) 0.0449(17) Uani 1 1 d . . .
H17A H 0.4995 0.6217 0.6704 0.054 Uiso 1 1 calc R . .
H17B H 0.4264 0.6878 0.6515 0.054 Uiso 1 1 calc R . .
C172 C 0.5585(5) 0.7413(4) 0.7513(4) 0.0486(17) Uani 1 1 d . . .
H17C H 0.5361 0.7235 0.7922 0.058 Uiso 1 1 calc R . .
H17D H 0.6369 0.7411 0.7605 0.058 Uiso 1 1 calc R . .
C173 C 0.5339(6) 0.8299(5) 0.7622(4) 0.0531(18) Uani 1 1 d . . .
H17E H 0.4554 0.8285 0.7446 0.064 Uiso 1 1 calc R . .
H17F H 0.5662 0.8504 0.7269 0.064 Uiso 1 1 calc R . .
C174 C 0.5747(6) 0.8917(5) 0.8482(6) 0.074(2) Uani 1 1 d . . .
H17G H 0.5391 0.8730 0.8830 0.089 Uiso 1 1 calc R . .
H17H H 0.5524 0.9454 0.8486 0.089 Uiso 1 1 calc R . .
C175 C 0.6979(7) 0.9039(6) 0.8843(5) 0.073(2) Uani 1 1 d . . .
H17I H 0.7152 0.9420 0.9399 0.087 Uiso 1 1 calc R . .
H17J H 0.7206 0.8507 0.8854 0.087 Uiso 1 1 calc R . .
C176 C 0.7614(7) 0.9380(6) 0.8379(6) 0.083(3) Uani 1 1 d . . .
H17K H 0.8382 0.9429 0.8624 0.125 Uiso 1 1 calc R . .
H17L H 0.7421 0.9920 0.8389 0.125 Uiso 1 1 calc R . .
H17M H 0.7446 0.9008 0.7827 0.125 Uiso 1 1 calc R . .
C241 C 0.2510(5) 0.5849(4) 0.6765(4) 0.0452(17) Uani 1 1 d . . .
H24A H 0.2608 0.6271 0.6522 0.054 Uiso 1 1 calc R . .
H24B H 0.3208 0.5648 0.6892 0.054 Uiso 1 1 calc R . .
C242 C 0.2193(5) 0.6256(4) 0.7555(4) 0.0457(17) Uani 1 1 d . . .
H24C H 0.1467 0.6415 0.7429 0.055 Uiso 1 1 calc R . .
H24D H 0.2165 0.5851 0.7829 0.055 Uiso 1 1 calc R . .
C243 C 0.2979(5) 0.7017(5) 0.8120(4) 0.0501(18) Uani 1 1 d . . .
H24E H 0.2957 0.7440 0.7863 0.060 Uiso 1 1 calc R . .
H24F H 0.3713 0.6868 0.8203 0.060 Uiso 1 1 calc R . .
C244 C 0.2737(6) 0.7394(5) 0.8950(4) 0.0522(19) Uani 1 1 d . . .
H24G H 0.1978 0.7487 0.8864 0.063 Uiso 1 1 calc R . .
H24H H 0.2835 0.6991 0.9231 0.063 Uiso 1 1 calc R . .
C245 C 0.3447(6) 0.8207(5) 0.9490(5) 0.066(2) Uani 1 1 d . . .
H24I H 0.3278 0.8635 0.9248 0.079 Uiso 1 1 calc R . .
H24J H 0.4208 0.8137 0.9522 0.079 Uiso 1 1 calc R . .
C246 C 0.3282(7) 0.8498(6) 1.0349(5) 0.080(3) Uani 1 1 d . . .
H24K H 0.3744 0.9017 1.0667 0.120 Uiso 1 1 calc R . .
H24L H 0.3468 0.8084 1.0597 0.120 Uiso 1 1 calc R . .
H24M H 0.2532 0.8576 1.0320 0.120 Uiso 1 1 calc R . .
C271 C -0.0742(5) 0.2987(4) 0.4456(4) 0.0484(18) Uani 1 1 d . . .
H27A H -0.0359 0.2508 0.4296 0.058 Uiso 1 1 calc R . .
H27B H -0.1072 0.3108 0.3969 0.058 Uiso 1 1 calc R . .
C272 C -0.1645(5) 0.2747(4) 0.4793(4) 0.0474(17) Uani 1 1 d . . .
H27C H -0.2058 0.3213 0.4920 0.057 Uiso 1 1 calc R . .
H27D H -0.1314 0.2662 0.5299 0.057 Uiso 1 1 calc R . .
C273 C -0.2433(5) 0.1974(5) 0.4247(5) 0.0535(19) Uani 1 1 d . . .
H27E H -0.2036 0.1495 0.4156 0.064 Uiso 1 1 calc R . .
H27F H -0.2730 0.2037 0.3725 0.064 Uiso 1 1 calc R . .
C274 C -0.3381(5) 0.1802(5) 0.4597(5) 0.0543(19) Uani 1 1 d . . .
H27G H -0.3079 0.1847 0.5158 0.065 Uiso 1 1 calc R . .
H27H H -0.3844 0.2237 0.4598 0.065 Uiso 1 1 calc R . .
C275 C -0.4076(6) 0.0980(5) 0.4169(5) 0.062(2) Uani 1 1 d . . .
H27I H -0.3632 0.0540 0.4204 0.075 Uiso 1 1 calc R . .
H27J H -0.4345 0.0914 0.3599 0.075 Uiso 1 1 calc R . .
C276 C -0.5046(7) 0.0876(6) 0.4510(6) 0.086(3) Uani 1 1 d . . .
H27K H -0.5464 0.0336 0.4207 0.128 Uiso 1 1 calc R . .
H27L H -0.5498 0.1303 0.4469 0.128 Uiso 1 1 calc R . .
H27M H -0.4787 0.0924 0.5070 0.128 Uiso 1 1 calc R . .
C341 C -0.0789(6) 0.1460(5) 0.2467(4) 0.0569(19) Uani 1 1 d . . .
H34A H -0.1463 0.1075 0.2223 0.068 Uiso 1 1 calc R . .
H34B H -0.0966 0.1988 0.2786 0.068 Uiso 1 1 calc R . .
C342 C -0.0005(8) 0.1114(6) 0.3052(6) 0.084(3) Uani 1 1 d . . .
H34C H 0.0680 0.1487 0.3282 0.101 Uiso 1 1 calc R . .
H34D H -0.0322 0.1122 0.3496 0.101 Uiso 1 1 calc R . .
C343 C 0.0219(9) 0.0300(8) 0.2694(7) 0.109(4) Uani 1 1 d . . .
H34E H 0.0474 0.0276 0.2220 0.130 Uiso 1 1 calc R . .
H34F H -0.0453 -0.0084 0.2513 0.130 Uiso 1 1 calc R . .
C344 C 0.1113(13) 0.0002(9) 0.3294(10) 0.166(6) Uani 1 1 d . F .
H34G H 0.1212 -0.0567 0.3015 0.199 Uiso 1 1 calc R . .
H34H H 0.1806 0.0353 0.3433 0.199 Uiso 1 1 calc R . .
C345 C 0.0818(14) 0.0039(11) 0.4039(10) 0.184(8) Uani 1 1 d . . .
H34I H 0.0146 -0.0325 0.3929 0.221 Uiso 0.60 1 calc PR E 1
H34J H 0.0746 0.0605 0.4351 0.221 Uiso 0.60 1 calc PR E 1
H84A H 0.0053 -0.0197 0.3856 0.221 Uiso 0.40 1 calc PR E 2
H84B H 0.0829 0.0631 0.4315 0.221 Uiso 0.40 1 calc PR E 2
C346 C 0.1892(19) -0.0301(16) 0.4509(16) 0.147(9) Uiso 0.60 1 d P F 1
H34K H 0.1802 -0.0307 0.5022 0.221 Uiso 0.60 1 calc PR F 1
H34L H 0.2544 0.0064 0.4595 0.221 Uiso 0.60 1 calc PR F 1
H34M H 0.1949 -0.0857 0.4180 0.221 Uiso 0.60 1 calc PR F 1
C846 C 0.128(3) -0.029(3) 0.472(3) 0.161(15) Uiso 0.40 1 d P F 2
H84C H 0.0869 -0.0140 0.5113 0.241 Uiso 0.40 1 calc PR F 2
H84D H 0.2031 -0.0043 0.4965 0.241 Uiso 0.40 1 calc PR F 2
H84E H 0.1241 -0.0883 0.4500 0.241 Uiso 0.40 1 calc PR F 2
C371 C 0.0674(6) 0.1819(5) -0.0273(4) 0.057(2) Uani 1 1 d . B 2
H37A H 0.0755 0.1277 -0.0631 0.069 Uiso 1 1 calc R B 2
H37B H 0.1364 0.2178 -0.0109 0.069 Uiso 1 1 calc R B 2
C372 C -0.0210(6) 0.2192(5) -0.0727(5) 0.062(2) Uani 1 1 d . B 2
H37C H -0.0023 0.2217 -0.1213 0.074 Uiso 1 1 calc R B 2
H37D H -0.0895 0.1824 -0.0897 0.074 Uiso 1 1 calc R B 2
C373 C -0.0369(6) 0.3051(6) -0.0236(5) 0.070(2) Uani 1 1 d . B 2
H37E H 0.0336 0.3399 -0.0024 0.084 Uiso 1 1 calc R B 2
H37F H -0.0615 0.3012 0.0224 0.084 Uiso 1 1 calc R B 2
C374 C -0.1169(6) 0.3487(6) -0.0680(5) 0.070(2) Uani 1 1 d . B 2
H37G H -0.1862 0.3126 -0.0935 0.084 Uiso 1 1 calc R B 2
H37H H -0.0890 0.3590 -0.1105 0.084 Uiso 1 1 calc R B 2
C375 C -0.1348(8) 0.4329(7) -0.0091(6) 0.091(3) Uani 1 1 d . B 2
H37I H -0.1706 0.4219 0.0295 0.109 Uiso 1 1 calc R B 2
H37J H -0.0645 0.4661 0.0212 0.109 Uiso 1 1 calc R B 2
C376 C -0.2040(7) 0.4819(7) -0.0543(6) 0.092(3) Uani 1 1 d . B 2
H37K H -0.2138 0.5333 -0.0161 0.138 Uiso 1 1 calc R B 2
H37L H -0.2739 0.4495 -0.0837 0.138 Uiso 1 1 calc R B 2
H37M H -0.1679 0.4940 -0.0915 0.138 Uiso 1 1 calc R B 2
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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
N21 In N11 83.39(19) . . ?
N21 In N1 142.33(19) . . ?
N11 In N1 84.39(19) . . ?
N21 In N31 83.92(19) . . ?
N11 In N31 140.44(19) . . ?
N1 In N31 83.2(2) . . ?
N21 In Cl 112.68(14) . . ?
N11 In Cl 109.30(15) . . ?
N1 In Cl 104.99(14) . . ?
N31 In Cl 110.18(15) . . ?
C9 N1 C2 111.7(5) . . ?
C9 N1 In 123.3(4) . . ?
C2 N1 In 123.5(4) . . ?
N40 C2 N1 127.7(5) . . ?
N40 C2 C3 125.1(6) . . ?
N1 C2 C3 107.1(6) . . ?
C8 C3 C4 120.7(6) . . ?
C8 C3 C2 107.6(5) . . ?
C4 C3 C2 131.6(7) . . ?
C5 C4 O4 124.1(6) . . ?
C5 C4 C3 115.1(7) . . ?
O4 C4 C3 120.4(6) . . ?
C6 C5 C4 125.3(6) . . ?
C6 C5 Br5 116.9(5) . . ?
C4 C5 Br5 117.8(6) . . ?
C5 C6 C7 120.6(6) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
O7 C7 C8 119.8(6) . . ?
O7 C7 C6 124.0(6) . . ?
C8 C7 C6 116.2(7) . . ?
C3 C8 C7 122.0(6) . . ?
C3 C8 C9 106.8(5) . . ?
C7 C8 C9 131.2(7) . . ?
N10 C9 N1 128.8(6) . . ?
N10 C9 C8 124.3(6) . . ?
N1 C9 C8 106.8(5) . . ?
C9 N10 C12 125.5(6) . . ?
C19 N11 C12 108.8(5) . . ?
C19 N11 In 124.7(4) . . ?
C12 N11 In 124.1(4) . . ?
N10 C12 N11 126.3(6) . . ?
N10 C12 C13 124.4(6) . . ?
N11 C12 C13 109.2(5) . . ?
C14 C13 C12 131.9(6) . . ?
C14 C13 C18 121.2(6) . . ?
C12 C13 C18 106.9(5) . . ?
C15 C14 C13 115.0(6) . . ?
C15 C14 C141 120.3(6) . . ?
C13 C14 C141 124.5(6) . . ?
C14 C15 C16 124.5(6) . . ?
C14 C15 H15 117.8 . . ?
C16 C15 H15 117.8 . . ?
C17 C16 C15 121.8(7) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 115.5(6) . . ?
C16 C17 C171 123.7(6) . . ?
C18 C17 C171 120.8(5) . . ?
C17 C18 C13 121.9(6) . . ?
C17 C18 C19 132.9(6) . . ?
C13 C18 C19 105.2(6) . . ?
N20 C19 N11 126.9(6) . . ?
N20 C19 C18 123.3(6) . . ?
N11 C19 C18 109.8(5) . . ?
C22 N20 C19 125.3(5) . . ?
C29 N21 C22 108.9(5) . . ?
C29 N21 In 124.3(4) . . ?
C22 N21 In 124.3(4) . . ?
N20 C22 N21 126.2(5) . . ?
N20 C22 C23 124.7(6) . . ?
N21 C22 C23 109.1(6) . . ?
C28 C23 C24 121.0(6) . . ?
C28 C23 C22 107.1(5) . . ?
C24 C23 C22 131.9(6) . . ?
C25 C24 C23 114.8(6) . . ?
C25 C24 C241 121.5(6) . . ?
C23 C24 C241 123.6(5) . . ?
C26 C25 C24 124.0(6) . . ?
C26 C25 H25 118.0 . . ?
C24 C25 H25 118.0 . . ?
C25 C26 C27 122.8(6) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C26 C27 C28 114.5(6) . . ?
C26 C27 C271 121.5(6) . . ?
C28 C27 C271 123.9(6) . . ?
C23 C28 C27 122.9(6) . . ?
C23 C28 C29 106.5(5) . . ?
C27 C28 C29 130.6(6) . . ?
N30 C29 N21 127.6(6) . . ?
N30 C29 C28 124.1(6) . . ?
N21 C29 C28 108.2(6) . . ?
C32 N30 C29 125.3(6) . . ?
C32 N31 C39 110.2(6) . . ?
C32 N31 In 124.6(4) . . ?
C39 N31 In 123.9(4) . . ?
N30 C32 N31 127.6(6) . . ?
N30 C32 C33 125.1(6) . . ?
N31 C32 C33 107.3(5) . . ?
C38 C33 C34 122.0(7) . . ?
C38 C33 C32 107.2(6) . . ?
C34 C33 C32 130.8(6) . . ?
C35 C34 C33 114.8(6) . . ?
C35 C34 C341 119.3(7) . . ?
C33 C34 C341 125.9(7) . . ?
C34 C35 C36 122.5(7) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C37 C36 C35 123.0(7) . . ?
C37 C36 Br36 110.8(9) . . ?
C35 C36 Br36 124.7(10) . . ?
C37 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
Br36 C36 H36 14.6 . . ?
C36 C37 C38 115.5(7) . . ?
C36 C37 C371 120.3(7) . . ?
C38 C37 C371 124.0(7) . . ?
C33 C38 C37 122.1(7) . . ?
C33 C38 C39 107.0(6) . . ?
C37 C38 C39 130.9(6) . . ?
N40 C39 N31 125.9(6) . . ?
N40 C39 C38 125.7(6) . . ?
N31 C39 C38 108.1(6) . . ?
C2 N40 C39 127.0(6) . . ?
C4 O4 C41 113.4(5) . . ?
O4 C41 C42 107.6(7) . . ?
O4 C41 H41A 110.2 . . ?
C42 C41 H41A 110.2 . . ?
O4 C41 H41B 110.2 . . ?
C42 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
C543 C42 C41 115.3(13) . . ?
C543 C42 C43 18.3(13) . . ?
C41 C42 C43 97.3(10) . . ?
C543 C42 H42A 100.0 . . ?
C41 C42 H42A 112.3 . . ?
C43 C42 H42A 112.3 . . ?
C543 C42 H42B 106.3 . . ?
C41 C42 H42B 112.3 . . ?
C43 C42 H42B 112.3 . . ?
H42A C42 H42B 109.9 . . ?
C543 C42 H54A 108.5 . . ?
C41 C42 H54A 108.5 . . ?
C43 C42 H54A 113.3 . . ?
H42A C42 H54A 112.2 . . ?
H42B C42 H54A 3.8 . . ?
C543 C42 H54B 108.5 . . ?
C41 C42 H54B 108.5 . . ?
C43 C42 H54B 120.8 . . ?
H42A C42 H54B 8.5 . . ?
H42B C42 H54B 105.6 . . ?
H54A C42 H54B 107.5 . . ?
C44 C43 C42 101.7(17) . . ?
C44 C43 H43A 111.4 . . ?
C42 C43 H43A 111.4 . . ?
C44 C43 H43B 111.4 . . ?
C42 C43 H43B 111.4 . . ?
H43A C43 H43B 109.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C543 C544 111.5(19) . . ?
C42 C543 H54C 109.3 . . ?
C544 C543 H54C 109.3 . . ?
C42 C543 H54D 109.3 . . ?
C544 C543 H54D 109.3 . . ?
H54C C543 H54D 108.0 . . ?
C543 C544 H54E 109.5 . . ?
C543 C544 H54F 109.5 . . ?
H54E C544 H54F 109.5 . . ?
C543 C544 H54G 109.5 . . ?
H54E C544 H54G 109.5 . . ?
H54F C544 H54G 109.5 . . ?
C7 O7 C71 117.0(5) . . ?
O7 C71 C72 109.2(6) . . ?
O7 C71 H71A 109.8 . . ?
C72 C71 H71A 109.8 . . ?
O7 C71 H71B 109.8 . . ?
C72 C71 H71B 109.8 . . ?
H71A C71 H71B 108.3 . . ?
C71 C72 C73 113.1(6) . . ?
C71 C72 H72A 109.0 . . ?
C73 C72 H72A 109.0 . . ?
C71 C72 H72B 109.0 . . ?
C73 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
C72 C73 C74 113.1(7) . . ?
C72 C73 H73A 109.0 . . ?
C74 C73 H73A 109.0 . . ?
C72 C73 H73B 109.0 . . ?
C74 C73 H73B 109.0 . . ?
H73A C73 H73B 107.8 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C14 C141 C142 109.7(5) . . ?
C14 C141 H14A 109.7 . . ?
C142 C141 H14A 109.7 . . ?
C14 C141 H14B 109.7 . . ?
C142 C141 H14B 109.7 . . ?
H14A C141 H14B 108.2 . . ?
C143 C142 C141 113.6(6) . . ?
C143 C142 H14C 108.8 . . ?
C141 C142 H14C 108.8 . . ?
C143 C142 H14D 108.8 . . ?
C141 C142 H14D 108.8 . . ?
H14C C142 H14D 107.7 . . ?
C144 C143 C142 114.0(7) . . ?
C144 C143 H14E 108.7 . . ?
C142 C143 H14E 108.7 . . ?
C144 C143 H14F 108.7 . . ?
C142 C143 H14F 108.7 . . ?
H14E C143 H14F 107.6 . . ?
C143 C144 C145 110.6(8) . . ?
C143 C144 H14G 109.5 . . ?
C145 C144 H14G 109.5 . . ?
C143 C144 H14H 109.5 . . ?
C145 C144 H14H 109.5 . . ?
H14G C144 H14H 108.1 . . ?
C146 C145 C144 111.6(12) . . ?
C146 C145 H14I 109.3 . . ?
C144 C145 H14I 109.3 . . ?
C146 C145 H14J 109.3 . . ?
C144 C145 H14J 109.3 . . ?
H14I C145 H14J 108.0 . . ?
C145 C146 H14K 109.5 . . ?
C145 C146 H14L 109.5 . . ?
H14K C146 H14L 109.5 . . ?
C145 C146 H14M 109.5 . . ?
H14K C146 H14M 109.5 . . ?
H14L C146 H14M 109.5 . . ?
C17 C171 C172 115.1(5) . . ?
C17 C171 H17A 108.5 . . ?
C172 C171 H17A 108.5 . . ?
C17 C171 H17B 108.5 . . ?
C172 C171 H17B 108.5 . . ?
H17A C171 H17B 107.5 . . ?
C173 C172 C171 114.1(6) . . ?
C173 C172 H17C 108.7 . . ?
C171 C172 H17C 108.7 . . ?
C173 C172 H17D 108.7 . . ?
C171 C172 H17D 108.7 . . ?
H17C C172 H17D 107.6 . . ?
C172 C173 C174 115.4(6) . . ?
C172 C173 H17E 108.4 . . ?
C174 C173 H17E 108.4 . . ?
C172 C173 H17F 108.4 . . ?
C174 C173 H17F 108.4 . . ?
H17E C173 H17F 107.5 . . ?
C173 C174 C175 115.3(7) . . ?
C173 C174 H17G 108.5 . . ?
C175 C174 H17G 108.5 . . ?
C173 C174 H17H 108.5 . . ?
C175 C174 H17H 108.5 . . ?
H17G C174 H17H 107.5 . . ?
C176 C175 C174 113.1(8) . . ?
C176 C175 H17I 109.0 . . ?
C174 C175 H17I 109.0 . . ?
C176 C175 H17J 109.0 . . ?
C174 C175 H17J 109.0 . . ?
H17I C175 H17J 107.8 . . ?
C175 C176 H17K 109.5 . . ?
C175 C176 H17L 109.5 . . ?
H17K C176 H17L 109.5 . . ?
C175 C176 H17M 109.5 . . ?
H17K C176 H17M 109.5 . . ?
H17L C176 H17M 109.5 . . ?
C24 C241 C242 114.5(5) . . ?
C24 C241 H24A 108.6 . . ?
C242 C241 H24A 108.6 . . ?
C24 C241 H24B 108.6 . . ?
C242 C241 H24B 108.6 . . ?
H24A C241 H24B 107.6 . . ?
C243 C242 C241 112.7(6) . . ?
C243 C242 H24C 109.0 . . ?
C241 C242 H24C 109.0 . . ?
C243 C242 H24D 109.0 . . ?
C241 C242 H24D 109.0 . . ?
H24C C242 H24D 107.8 . . ?
C242 C243 C244 113.8(6) . . ?
C242 C243 H24E 108.8 . . ?
C244 C243 H24E 108.8 . . ?
C242 C243 H24F 108.8 . . ?
C244 C243 H24F 108.8 . . ?
H24E C243 H24F 107.7 . . ?
C245 C244 C243 114.3(6) . . ?
C245 C244 H24G 108.7 . . ?
C243 C244 H24G 108.7 . . ?
C245 C244 H24H 108.7 . . ?
C243 C244 H24H 108.7 . . ?
H24G C244 H24H 107.6 . . ?
C244 C245 C246 112.4(7) . . ?
C244 C245 H24I 109.1 . . ?
C246 C245 H24I 109.1 . . ?
C244 C245 H24J 109.1 . . ?
C246 C245 H24J 109.1 . . ?
H24I C245 H24J 107.9 . . ?
C245 C246 H24K 109.5 . . ?
C245 C246 H24L 109.5 . . ?
H24K C246 H24L 109.5 . . ?
C245 C246 H24M 109.5 . . ?
H24K C246 H24M 109.5 . . ?
H24L C246 H24M 109.5 . . ?
C27 C271 C272 115.9(6) . . ?
C27 C271 H27A 108.3 . . ?
C272 C271 H27A 108.3 . . ?
C27 C271 H27B 108.3 . . ?
C272 C271 H27B 108.3 . . ?
H27A C271 H27B 107.4 . . ?
C271 C272 C273 115.8(6) . . ?
C271 C272 H27C 108.3 . . ?
C273 C272 H27C 108.3 . . ?
C271 C272 H27D 108.3 . . ?
C273 C272 H27D 108.3 . . ?
H27C C272 H27D 107.4 . . ?
C272 C273 C274 113.2(6) . . ?
C272 C273 H27E 108.9 . . ?
C274 C273 H27E 108.9 . . ?
C272 C273 H27F 108.9 . . ?
C274 C273 H27F 108.9 . . ?
H27E C273 H27F 107.7 . . ?
C275 C274 C273 116.2(6) . . ?
C275 C274 H27G 108.2 . . ?
C273 C274 H27G 108.2 . . ?
C275 C274 H27H 108.2 . . ?
C273 C274 H27H 108.2 . . ?
H27G C274 H27H 107.4 . . ?
C274 C275 C276 113.4(7) . . ?
C274 C275 H27I 108.9 . . ?
C276 C275 H27I 108.9 . . ?
C274 C275 H27J 108.9 . . ?
C276 C275 H27J 108.9 . . ?
H27I C275 H27J 107.7 . . ?
C275 C276 H27K 109.5 . . ?
C275 C276 H27L 109.5 . . ?
H27K C276 H27L 109.5 . . ?
C275 C276 H27M 109.5 . . ?
H27K C276 H27M 109.5 . . ?
H27L C276 H27M 109.5 . . ?
C34 C341 C342 116.1(7) . . ?
C34 C341 H34A 108.3 . . ?
C342 C341 H34A 108.3 . . ?
C34 C341 H34B 108.3 . . ?
C342 C341 H34B 108.3 . . ?
H34A C341 H34B 107.4 . . ?
C343 C342 C341 115.0(9) . . ?
C343 C342 H34C 108.5 . . ?
C341 C342 H34C 108.5 . . ?
C343 C342 H34D 108.5 . . ?
C341 C342 H34D 108.5 . . ?
H34C C342 H34D 107.5 . . ?
C342 C343 C344 113.3(11) . . ?
C342 C343 H34E 108.9 . . ?
C344 C343 H34E 108.9 . . ?
C342 C343 H34F 108.9 . . ?
C344 C343 H34F 108.9 . . ?
H34E C343 H34F 107.7 . . ?
C345 C344 C343 113.1(12) . . ?
C345 C344 H34G 109.0 . . ?
C343 C344 H34G 109.0 . . ?
C345 C344 H34H 109.0 . . ?
C343 C344 H34H 109.0 . . ?
H34G C344 H34H 107.8 . . ?
C344 C345 C846 133(2) . . ?
C344 C345 C346 100.7(15) . . ?
C846 C345 C346 33.7(16) . . ?
C344 C345 H34I 111.6 . . ?
C846 C345 H34I 87.4 . . ?
C346 C345 H34I 111.6 . . ?
C344 C345 H34J 111.6 . . ?
C846 C345 H34J 100.3 . . ?
C346 C345 H34J 111.6 . . ?
H34I C345 H34J 109.4 . . ?
C344 C345 H84A 103.9 . . ?
C846 C345 H84A 103.9 . . ?
C346 C345 H84A 129.7 . . ?
H34I C345 H84A 18.1 . . ?
H34J C345 H84A 98.9 . . ?
C344 C345 H84B 103.9 . . ?
C846 C345 H84B 103.9 . . ?
C346 C345 H84B 110.1 . . ?
H34I C345 H84B 117.3 . . ?
H34J C345 H84B 8.8 . . ?
H84A C345 H84B 105.4 . . ?
C345 C346 H34K 109.5 . . ?
C345 C346 H34L 109.5 . . ?
H34K C346 H34L 109.5 . . ?
C345 C346 H34M 109.5 . . ?
H34K C346 H34M 109.5 . . ?
H34L C346 H34M 109.5 . . ?
C345 C846 H84C 109.5 . . ?
C345 C846 H84D 109.5 . . ?
H84C C846 H84D 109.5 . . ?
C345 C846 H84E 109.5 . . ?
H84C C846 H84E 109.5 . . ?
H84D C846 H84E 109.5 . . ?
C37 C371 C372 111.3(6) . . ?
C37 C371 H37A 109.4 . . ?
C372 C371 H37A 109.4 . . ?
C37 C371 H37B 109.4 . . ?
C372 C371 H37B 109.4 . . ?
H37A C371 H37B 108.0 . . ?
C373 C372 C371 113.6(7) . . ?
C373 C372 H37C 108.8 . . ?
C371 C372 H37C 108.8 . . ?
C373 C372 H37D 108.8 . . ?
C371 C372 H37D 108.8 . . ?
H37C C372 H37D 107.7 . . ?
C372 C373 C374 116.1(7) . . ?
C372 C373 H37E 108.3 . . ?
C374 C373 H37E 108.3 . . ?
C372 C373 H37F 108.3 . . ?
C374 C373 H37F 108.3 . . ?
H37E C373 H37F 107.4 . . ?
C373 C374 C375 111.2(7) . . ?
C373 C374 H37G 109.4 . . ?
C375 C374 H37G 109.4 . . ?
C373 C374 H37H 109.4 . . ?
C375 C374 H37H 109.4 . . ?
H37G C374 H37H 108.0 . . ?
C376 C375 C374 111.7(8) . . ?
C376 C375 H37I 109.3 . . ?
C374 C375 H37I 109.3 . . ?
C376 C375 H37J 109.3 . . ?
C374 C375 H37J 109.3 . . ?
H37I C375 H37J 107.9 . . ?
C375 C376 H37K 109.5 . . ?
C375 C376 H37L 109.5 . . ?
H37K C376 H37L 109.5 . . ?
C375 C376 H37M 109.5 . . ?
H37K C376 H37M 109.5 . . ?
H37L C376 H37M 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
In N21 2.134(5) . ?
In N11 2.147(5) . ?
In N1 2.150(5) . ?
In N31 2.161(6) . ?
In Cl 2.3526(19) . ?
Br5 C5 1.924(7) . ?
N1 C9 1.366(8) . ?
N1 C2 1.382(8) . ?
C2 N40 1.313(8) . ?
C2 C3 1.457(8) . ?
C3 C8 1.404(9) . ?
C3 C4 1.435(9) . ?
C4 C5 1.380(9) . ?
C4 O4 1.383(8) . ?
C5 C6 1.369(10) . ?
C6 C7 1.416(9) . ?
C6 H6 0.9300 . ?
C7 O7 1.352(8) . ?
C7 C8 1.414(8) . ?
C8 C9 1.483(8) . ?
C9 N10 1.338(8) . ?
N10 C12 1.353(8) . ?
N11 C19 1.377(8) . ?
N11 C12 1.380(8) . ?
C12 C13 1.438(9) . ?
C13 C14 1.406(9) . ?
C13 C18 1.441(8) . ?
C14 C15 1.384(10) . ?
C14 C141 1.518(9) . ?
C15 C16 1.404(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.419(9) . ?
C17 C171 1.507(8) . ?
C18 C19 1.451(9) . ?
C19 N20 1.359(7) . ?
N20 C22 1.347(8) . ?
N21 C29 1.365(8) . ?
N21 C22 1.397(8) . ?
C22 C23 1.438(8) . ?
C23 C28 1.403(9) . ?
C23 C24 1.419(8) . ?
C24 C25 1.399(8) . ?
C24 C241 1.520(9) . ?
C25 C26 1.377(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.387(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.429(8) . ?
C27 C271 1.507(9) . ?
C28 C29 1.482(9) . ?
C29 N30 1.341(8) . ?
N30 C32 1.335(8) . ?
N31 C32 1.381(8) . ?
N31 C39 1.388(8) . ?
C32 C33 1.482(9) . ?
C33 C38 1.402(9) . ?
C33 C34 1.411(9) . ?
C34 C35 1.399(10) . ?
C34 C341 1.459(9) . ?
C35 C36 1.405(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.369(10) . ?
C36 Br36 1.81(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.412(9) . ?
C37 C371 1.491(9) . ?
C38 C39 1.463(10) . ?
C39 N40 1.330(8) . ?
O4 C41 1.445(9) . ?
C41 C42 1.516(12) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C543 1.41(2) . ?
C42 C43 1.92(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H54A 0.9700 . ?
C42 H54B 0.9700 . ?
C43 C44 1.45(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C543 C544 1.59(3) . ?
C543 H54C 0.9700 . ?
C543 H54D 0.9700 . ?
C544 H54E 0.9600 . ?
C544 H54F 0.9600 . ?
C544 H54G 0.9600 . ?
O7 C71 1.466(7) . ?
C71 C72 1.493(10) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 C73 1.499(9) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.537(11) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C141 C142 1.554(9) . ?
C141 H14A 0.9700 . ?
C141 H14B 0.9700 . ?
C142 C143 1.522(11) . ?
C142 H14C 0.9700 . ?
C142 H14D 0.9700 . ?
C143 C144 1.515(11) . ?
C143 H14E 0.9700 . ?
C143 H14F 0.9700 . ?
C144 C145 1.624(14) . ?
C144 H14G 0.9700 . ?
C144 H14H 0.9700 . ?
C145 C146 1.459(15) . ?
C145 H14I 0.9700 . ?
C145 H14J 0.9700 . ?
C146 H14K 0.9600 . ?
C146 H14L 0.9600 . ?
C146 H14M 0.9600 . ?
C171 C172 1.546(9) . ?
C171 H17A 0.9700 . ?
C171 H17B 0.9700 . ?
C172 C173 1.519(10) . ?
C172 H17C 0.9700 . ?
C172 H17D 0.9700 . ?
C173 C174 1.519(11) . ?
C173 H17E 0.9700 . ?
C173 H17F 0.9700 . ?
C174 C175 1.525(11) . ?
C174 H17G 0.9700 . ?
C174 H17H 0.9700 . ?
C175 C176 1.501(11) . ?
C175 H17I 0.9700 . ?
C175 H17J 0.9700 . ?
C176 H17K 0.9600 . ?
C176 H17L 0.9600 . ?
C176 H17M 0.9600 . ?
C241 C242 1.527(8) . ?
C241 H24A 0.9700 . ?
C241 H24B 0.9700 . ?
C242 C243 1.507(10) . ?
C242 H24C 0.9700 . ?
C242 H24D 0.9700 . ?
C243 C244 1.536(9) . ?
C243 H24E 0.9700 . ?
C243 H24F 0.9700 . ?
C244 C245 1.512(10) . ?
C244 H24G 0.9700 . ?
C244 H24H 0.9700 . ?
C245 C246 1.534(10) . ?
C245 H24I 0.9700 . ?
C245 H24J 0.9700 . ?
C246 H24K 0.9600 . ?
C246 H24L 0.9600 . ?
C246 H24M 0.9600 . ?
C271 C272 1.510(8) . ?
C271 H27A 0.9700 . ?
C271 H27B 0.9700 . ?
C272 C273 1.514(10) . ?
C272 H27C 0.9700 . ?
C272 H27D 0.9700 . ?
C273 C274 1.537(9) . ?
C273 H27E 0.9700 . ?
C273 H27F 0.9700 . ?
C274 C275 1.485(10) . ?
C274 H27G 0.9700 . ?
C274 H27H 0.9700 . ?
C275 C276 1.523(10) . ?
C275 H27I 0.9700 . ?
C275 H27J 0.9700 . ?
C276 H27K 0.9600 . ?
C276 H27L 0.9600 . ?
C276 H27M 0.9600 . ?
C341 C342 1.556(11) . ?
C341 H34A 0.9700 . ?
C341 H34B 0.9700 . ?
C342 C343 1.406(13) . ?
C342 H34C 0.9700 . ?
C342 H34D 0.9700 . ?
C343 C344 1.599(15) . ?
C343 H34E 0.9700 . ?
C343 H34F 0.9700 . ?
C344 C345 1.456(19) . ?
C344 H34G 0.9700 . ?
C344 H34H 0.9700 . ?
C345 C846 1.51(4) . ?
C345 C346 1.66(3) . ?
C345 H34I 0.9700 . ?
C345 H34J 0.9700 . ?
C345 H84A 0.9700 . ?
C345 H84B 0.9700 . ?
C346 H34K 0.9600 . ?
C346 H34L 0.9600 . ?
C346 H34M 0.9600 . ?
C846 H84C 0.9600 . ?
C846 H84D 0.9600 . ?
C846 H84E 0.9600 . ?
C371 C372 1.521(10) . ?
C371 H37A 0.9700 . ?
C371 H37B 0.9700 . ?
C372 C373 1.501(11) . ?
C372 H37C 0.9700 . ?
C372 H37D 0.9700 . ?
C373 C374 1.518(10) . ?
C373 H37E 0.9700 . ?
C373 H37F 0.9700 . ?
C374 C375 1.553(12) . ?
C374 H37G 0.9700 . ?
C374 H37H 0.9700 . ?
C375 C376 1.520(11) . ?
C375 H37I 0.9700 . ?
C375 H37J 0.9700 . ?
C376 H37K 0.9600 . ?
C376 H37L 0.9600 . ?
C376 H37M 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N21 In N1 C9 -96.5(5) . . . . ?
N11 In N1 C9 -25.0(5) . . . . ?
N31 In N1 C9 -167.3(5) . . . . ?
Cl In N1 C9 83.5(5) . . . . ?
N21 In N1 C2 98.5(5) . . . . ?
N11 In N1 C2 170.1(5) . . . . ?
N31 In N1 C2 27.7(5) . . . . ?
Cl In N1 C2 -81.4(5) . . . . ?
C9 N1 C2 N40 174.7(6) . . . . ?
In N1 C2 N40 -18.8(9) . . . . ?
C9 N1 C2 C3 -0.2(7) . . . . ?
In N1 C2 C3 166.3(4) . . . . ?
N40 C2 C3 C8 -175.7(6) . . . . ?
N1 C2 C3 C8 -0.6(7) . . . . ?
N40 C2 C3 C4 4.1(11) . . . . ?
N1 C2 C3 C4 179.2(6) . . . . ?
C8 C3 C4 C5 -1.2(9) . . . . ?
C2 C3 C4 C5 179.0(7) . . . . ?
C8 C3 C4 O4 -175.0(6) . . . . ?
C2 C3 C4 O4 5.2(11) . . . . ?
O4 C4 C5 C6 176.0(7) . . . . ?
C3 C4 C5 C6 2.5(10) . . . . ?
O4 C4 C5 Br5 -4.4(9) . . . . ?
C3 C4 C5 Br5 -177.9(5) . . . . ?
C4 C5 C6 C7 -2.2(11) . . . . ?
Br5 C5 C6 C7 178.3(5) . . . . ?
C5 C6 C7 O7 -179.0(6) . . . . ?
C5 C6 C7 C8 0.4(10) . . . . ?
C4 C3 C8 C7 -0.4(10) . . . . ?
C2 C3 C8 C7 179.5(6) . . . . ?
C4 C3 C8 C9 -178.7(6) . . . . ?
C2 C3 C8 C9 1.1(7) . . . . ?
O7 C7 C8 C3 -179.8(6) . . . . ?
C6 C7 C8 C3 0.8(9) . . . . ?
O7 C7 C8 C9 -1.8(10) . . . . ?
C6 C7 C8 C9 178.7(6) . . . . ?
C2 N1 C9 N10 -178.2(6) . . . . ?
In N1 C9 N10 15.3(9) . . . . ?
C2 N1 C9 C8 0.9(7) . . . . ?
In N1 C9 C8 -165.7(4) . . . . ?
C3 C8 C9 N10 177.9(6) . . . . ?
C7 C8 C9 N10 -0.3(11) . . . . ?
C3 C8 C9 N1 -1.2(7) . . . . ?
C7 C8 C9 N1 -179.4(6) . . . . ?
N1 C9 N10 C12 4.8(10) . . . . ?
C8 C9 N10 C12 -174.1(6) . . . . ?
N21 In N11 C19 -27.8(5) . . . . ?
N1 In N11 C19 -172.1(5) . . . . ?
N31 In N11 C19 -99.9(5) . . . . ?
Cl In N11 C19 83.9(5) . . . . ?
N21 In N11 C12 171.8(5) . . . . ?
N1 In N11 C12 27.5(5) . . . . ?
N31 In N11 C12 99.7(5) . . . . ?
Cl In N11 C12 -76.5(5) . . . . ?
C9 N10 C12 N11 -2.1(10) . . . . ?
C9 N10 C12 C13 176.0(6) . . . . ?
C19 N11 C12 N10 176.6(6) . . . . ?
In N11 C12 N10 -20.4(9) . . . . ?
C19 N11 C12 C13 -1.7(7) . . . . ?
In N11 C12 C13 161.3(4) . . . . ?
N10 C12 C13 C14 5.2(11) . . . . ?
N11 C12 C13 C14 -176.5(6) . . . . ?
N10 C12 C13 C18 -175.3(6) . . . . ?
N11 C12 C13 C18 3.0(7) . . . . ?
C12 C13 C14 C15 -178.2(6) . . . . ?
C18 C13 C14 C15 2.4(9) . . . . ?
C12 C13 C14 C141 6.4(11) . . . . ?
C18 C13 C14 C141 -172.9(6) . . . . ?
C13 C14 C15 C16 -0.9(10) . . . . ?
C141 C14 C15 C16 174.6(6) . . . . ?
C14 C15 C16 C17 -2.1(10) . . . . ?
C15 C16 C17 C18 3.3(9) . . . . ?
C15 C16 C17 C171 -178.1(6) . . . . ?
C16 C17 C18 C13 -1.8(9) . . . . ?
C171 C17 C18 C13 179.5(6) . . . . ?
C16 C17 C18 C19 -178.7(6) . . . . ?
C171 C17 C18 C19 2.6(10) . . . . ?
C14 C13 C18 C17 -1.1(9) . . . . ?
C12 C13 C18 C17 179.4(6) . . . . ?
C14 C13 C18 C19 176.5(6) . . . . ?
C12 C13 C18 C19 -3.0(6) . . . . ?
C12 N11 C19 N20 -179.1(6) . . . . ?
In N11 C19 N20 18.0(9) . . . . ?
C12 N11 C19 C18 -0.2(7) . . . . ?
In N11 C19 C18 -163.1(4) . . . . ?
C17 C18 C19 N20 -1.8(11) . . . . ?
C13 C18 C19 N20 -179.1(6) . . . . ?
C17 C18 C19 N11 179.3(6) . . . . ?
C13 C18 C19 N11 2.0(7) . . . . ?
N11 C19 N20 C22 2.8(10) . . . . ?
C18 C19 N20 C22 -175.9(6) . . . . ?
N11 In N21 C29 -169.5(5) . . . . ?
N1 In N21 C29 -97.7(5) . . . . ?
N31 In N21 C29 -27.1(5) . . . . ?
Cl In N21 C29 82.3(5) . . . . ?
N11 In N21 C22 30.5(4) . . . . ?
N1 In N21 C22 102.3(5) . . . . ?
N31 In N21 C22 172.9(5) . . . . ?
Cl In N21 C22 -77.7(4) . . . . ?
C19 N20 C22 N21 0.4(9) . . . . ?
C19 N20 C22 C23 178.0(6) . . . . ?
C29 N21 C22 N20 173.3(6) . . . . ?
In N21 C22 N20 -24.1(8) . . . . ?
C29 N21 C22 C23 -4.6(6) . . . . ?
In N21 C22 C23 158.0(4) . . . . ?
N20 C22 C23 C28 -174.8(6) . . . . ?
N21 C22 C23 C28 3.2(7) . . . . ?
N20 C22 C23 C24 7.3(10) . . . . ?
N21 C22 C23 C24 -174.7(6) . . . . ?
C28 C23 C24 C25 -0.3(9) . . . . ?
C22 C23 C24 C25 177.4(6) . . . . ?
C28 C23 C24 C241 179.2(6) . . . . ?
C22 C23 C24 C241 -3.1(11) . . . . ?
C23 C24 C25 C26 -0.2(9) . . . . ?
C241 C24 C25 C26 -179.7(6) . . . . ?
C24 C25 C26 C27 1.6(11) . . . . ?
C25 C26 C27 C28 -2.3(10) . . . . ?
C25 C26 C27 C271 177.8(6) . . . . ?
C24 C23 C28 C27 -0.6(10) . . . . ?
C22 C23 C28 C27 -178.8(5) . . . . ?
C24 C23 C28 C29 177.5(5) . . . . ?
C22 C23 C28 C29 -0.7(7) . . . . ?
C26 C27 C28 C23 1.8(9) . . . . ?
C271 C27 C28 C23 -178.3(6) . . . . ?
C26 C27 C28 C29 -175.8(6) . . . . ?
C271 C27 C28 C29 4.1(11) . . . . ?
C22 N21 C29 N30 -172.9(6) . . . . ?
In N21 C29 N30 24.5(9) . . . . ?
C22 N21 C29 C28 4.2(7) . . . . ?
In N21 C29 C28 -158.4(4) . . . . ?
C23 C28 C29 N30 175.1(6) . . . . ?
C27 C28 C29 N30 -7.0(11) . . . . ?
C23 C28 C29 N21 -2.2(7) . . . . ?
C27 C28 C29 N21 175.8(6) . . . . ?
N21 C29 N30 C32 -2.6(10) . . . . ?
C28 C29 N30 C32 -179.3(6) . . . . ?
N21 In N31 C32 20.8(5) . . . . ?
N11 In N31 C32 92.7(5) . . . . ?
N1 In N31 C32 165.4(5) . . . . ?
Cl In N31 C32 -91.1(5) . . . . ?
N21 In N31 C39 -173.3(5) . . . . ?
N11 In N31 C39 -101.4(5) . . . . ?
N1 In N31 C39 -28.8(5) . . . . ?
Cl In N31 C39 74.7(5) . . . . ?
C29 N30 C32 N31 -5.1(10) . . . . ?
C29 N30 C32 C33 176.7(6) . . . . ?
C39 N31 C32 N30 -177.7(6) . . . . ?
In N31 C32 N30 -10.2(9) . . . . ?
C39 N31 C32 C33 0.8(7) . . . . ?
In N31 C32 C33 168.3(4) . . . . ?
N30 C32 C33 C38 175.4(6) . . . . ?
N31 C32 C33 C38 -3.1(7) . . . . ?
N30 C32 C33 C34 -5.7(11) . . . . ?
N31 C32 C33 C34 175.8(6) . . . . ?
C38 C33 C34 C35 -1.8(9) . . . . ?
C32 C33 C34 C35 179.4(6) . . . . ?
C38 C33 C34 C341 175.5(6) . . . . ?
C32 C33 C34 C341 -3.3(12) . . . . ?
C33 C34 C35 C36 -1.0(10) . . . . ?
C341 C34 C35 C36 -178.5(7) . . . . ?
C34 C35 C36 C37 1.3(11) . . . . ?
C34 C35 C36 Br36 -163.1(11) . . . . ?
C35 C36 C37 C38 1.2(10) . . . . ?
Br36 C36 C37 C38 167.5(9) . . . . ?
C35 C36 C37 C371 -173.1(6) . . . . ?
Br36 C36 C37 C371 -6.7(12) . . . . ?
C34 C33 C38 C37 4.5(10) . . . . ?
C32 C33 C38 C37 -176.4(6) . . . . ?
C34 C33 C38 C39 -174.9(6) . . . . ?
C32 C33 C38 C39 4.1(7) . . . . ?
C36 C37 C38 C33 -4.0(10) . . . . ?
C371 C37 C38 C33 170.0(6) . . . . ?
C36 C37 C38 C39 175.3(7) . . . . ?
C371 C37 C38 C39 -10.7(11) . . . . ?
C32 N31 C39 N40 -171.7(6) . . . . ?
In N31 C39 N40 20.7(9) . . . . ?
C32 N31 C39 C38 1.8(7) . . . . ?
In N31 C39 C38 -165.8(4) . . . . ?
C33 C38 C39 N40 169.7(6) . . . . ?
C37 C38 C39 N40 -9.7(11) . . . . ?
C33 C38 C39 N31 -3.7(7) . . . . ?
C37 C38 C39 N31 176.9(6) . . . . ?
N1 C2 N40 C39 -3.5(10) . . . . ?
C3 C2 N40 C39 170.5(6) . . . . ?
N31 C39 N40 C2 2.4(10) . . . . ?
C38 C39 N40 C2 -169.9(6) . . . . ?
C5 C4 O4 C41 80.4(8) . . . . ?
C3 C4 O4 C41 -106.4(7) . . . . ?
C4 O4 C41 C42 -145.0(6) . . . . ?
O4 C41 C42 C543 176.5(12) . . . . ?
O4 C41 C42 C43 -179.4(9) . . . . ?
C543 C42 C43 C44 8(4) . . . . ?
C41 C42 C43 C44 -160.4(15) . . . . ?
C41 C42 C543 C544 -168.1(13) . . . . ?
C43 C42 C543 C544 179(5) . . . . ?
C8 C7 O7 C71 -176.4(6) . . . . ?
C6 C7 O7 C71 3.0(9) . . . . ?
C7 O7 C71 C72 174.2(6) . . . . ?
O7 C71 C72 C73 177.9(6) . . . . ?
C71 C72 C73 C74 179.3(7) . . . . ?
C15 C14 C141 C142 -80.1(8) . . . . ?
C13 C14 C141 C142 95.0(8) . . . . ?
C14 C141 C142 C143 -68.3(8) . . . . ?
C141 C142 C143 C144 -175.2(7) . . . . ?
C142 C143 C144 C145 -171.8(8) . . . . ?
C143 C144 C145 C146 -176.6(10) . . . . ?
C16 C17 C171 C172 5.3(9) . . . . ?
C18 C17 C171 C172 -176.2(6) . . . . ?
C17 C171 C172 C173 78.2(7) . . . . ?
C171 C172 C173 C174 171.2(6) . . . . ?
C172 C173 C174 C175 60.3(10) . . . . ?
C173 C174 C175 C176 61.7(10) . . . . ?
C25 C24 C241 C242 -11.1(9) . . . . ?
C23 C24 C241 C242 169.4(6) . . . . ?
C24 C241 C242 C243 -174.8(6) . . . . ?
C241 C242 C243 C244 -174.8(6) . . . . ?
C242 C243 C244 C245 -174.0(6) . . . . ?
C243 C244 C245 C246 -172.4(6) . . . . ?
C26 C27 C271 C272 4.2(9) . . . . ?
C28 C27 C271 C272 -175.6(6) . . . . ?
C27 C271 C272 C273 -176.3(6) . . . . ?
C271 C272 C273 C274 -175.6(6) . . . . ?
C272 C273 C274 C275 -169.7(6) . . . . ?
C273 C274 C275 C276 -175.9(7) . . . . ?
C35 C34 C341 C342 100.1(8) . . . . ?
C33 C34 C341 C342 -77.1(10) . . . . ?
C34 C341 C342 C343 -65.7(11) . . . . ?
C341 C342 C343 C344 174.5(9) . . . . ?
C342 C343 C344 C345 57.0(18) . . . . ?
C343 C344 C345 C846 169(3) . . . . ?
C343 C344 C345 C346 -180.0(14) . . . . ?
C36 C37 C371 C372 78.1(9) . . . . ?
C38 C37 C371 C372 -95.6(8) . . . . ?
C37 C371 C372 C373 61.5(9) . . . . ?
C371 C372 C373 C374 174.8(6) . . . . ?
C372 C373 C374 C375 174.4(7) . . . . ?
C373 C374 C375 C376 173.2(7) . . . . ?
