#------------------------------------------------------------------------------
#$Date: 2026-03-17 01:00:51 +0100 (Tue 17 de Mar de 2026) $
#$Revision: 305104 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/07/7720708.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_7720708
loop_
_publ_author_name
'Kim, Yoseph'
'Lee, Ji Hye'
'Moon, Hyung kwon'
'Himchan, Mo'
'Hwang, Hyonseok'
'Lee, Junseong'
'Park, Jun Hui'
'Kim, Youngjo'
'Park, Myung Hwan'
_publ_section_title
;
 Xanthene-anchored salen-based open- and closed-dinuclear indium
 complexes: synthesis and photophysical properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00428H
_journal_year                    2026
_chemical_formula_moiety         'C89 H96 In2 N4 O5, 3.083(C H Cl3)'
_chemical_formula_sum            'C92.09 H99.09 Cl9.25 In2 N4 O5'
_chemical_formula_weight         1899.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2022-03-14
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2026-02-11 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                110.1661(12)
_cell_angle_beta                 111.6006(12)
_cell_angle_gamma                92.7788(12)
_cell_formula_units_Z            2
_cell_length_a                   15.4731(4)
_cell_length_b                   17.4895(4)
_cell_length_c                   19.7349(5)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.716
_cell_measurement_theta_min      2.244
_cell_volume                     4566.0(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63260
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.754
_diffrn_reflns_theta_min         1.365
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0798 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.7632.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       block
_exptl_crystal_F_000             1950
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.609
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         17413
_refine_ls_number_restraints     339
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0459P)²+13.5052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14062
_reflns_number_total             17413
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00428h2.cif
_cod_data_source_block           kyj174-1
_cod_database_code               7720708
_shelxl_version_number           2014-3
_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.
;
_shelx_estimated_absorpt_t_max   0.886
_shelx_estimated_absorpt_t_min   0.886
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C92-Cl6 = C92-Cl4 = C92-Cl5
 1.78 with sigma of 0.02
 C91-Cl1 = C91-Cl2 = C91-Cl3
 1.78 with sigma of 0.02
 C96-Cl18 = C96-Cl16 = C96-Cl17
 1.78 with sigma of 0.02
 C94-Cl12 = C94-Cl10 = C94-Cl11
 1.78 with sigma of 0.02
 C95-Cl15 = C95-Cl13 = C95-Cl14
 1.78 with sigma of 0.02
 C93-Cl7 = C93-Cl9 = C93-Cl8
 1.78 with sigma of 0.02
 C97-Cl21 = C97-Cl20 = C97-Cl19
 1.78 with sigma of 0.02
 Cl6-Cl4 \\sim Cl4-Cl5 \\sim Cl5-Cl6
 with sigma of 0.04
 C92-Cl6 \\sim C92-Cl4 \\sim C92-Cl5
 with sigma of 0.02
 C91-Cl1 \\sim C91-Cl2 \\sim C91-Cl3
 with sigma of 0.02
 Cl1-Cl2 \\sim Cl2-Cl3 \\sim Cl3-Cl1
 with sigma of 0.04
 Cl18-Cl16 \\sim Cl16-Cl17 \\sim Cl17-Cl18
 with sigma of 0.04
 C96-Cl18 \\sim C96-Cl16 \\sim C96-Cl17
 with sigma of 0.02
 C94-Cl12 \\sim C94-Cl10 \\sim C94-Cl11
 with sigma of 0.02
 Cl12-Cl10 \\sim Cl10-Cl11 \\sim Cl11-Cl12
 with sigma of 0.04
 C95-Cl15 \\sim C95-Cl13 \\sim C95-Cl14
 with sigma of 0.02
 Cl15-Cl13 \\sim Cl13-Cl14 \\sim Cl14-Cl15
 with sigma of 0.04
 Cl7-Cl9 \\sim Cl9-Cl8 \\sim Cl8-Cl7
 with sigma of 0.04
 C93-Cl7 \\sim C93-Cl9 \\sim C93-Cl8
 with sigma of 0.02
 C97-Cl21 \\sim C97-Cl20 \\sim C97-Cl19
 with sigma of 0.02
 Cl21-Cl20 \\sim Cl20-Cl19 \\sim Cl19-Cl21
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C92 \\sim Cl6 \\sim Cl4 \\sim Cl5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C91 \\sim Cl1 \\sim Cl2 \\sim Cl3: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C96 \\sim Cl18 \\sim Cl16 \\sim Cl17: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C94 \\sim Cl12 \\sim Cl10 \\sim Cl11: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C95 \\sim Cl15 \\sim Cl13 \\sim Cl14: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C93 \\sim Cl7 \\sim Cl9 \\sim Cl8: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C97 \\sim Cl21 \\sim Cl20 \\sim Cl19: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(Cl11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl2) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C92, Cl6, Cl4, Cl5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C91, Cl1, Cl2, Cl3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C96, Cl18, Cl16, Cl17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C94, Cl12, Cl10, Cl11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C95, Cl15, Cl13, Cl14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C93, Cl7, Cl9, Cl8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C97, Cl21, Cl20, Cl19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C92(0.5) H92(0.5) Cl6(0.5) Cl4(0.5) Cl5(0.5) H91(0.5) H91A(0.5)
 Cl1(0.5) Cl2(0.5) Cl3(0.5) C96(0.4) H96(0.4) Cl18(0.4) Cl16(0.4) Cl17(0.4)
 C94(0.33333) H94(0.33333) Cl12(0.33333) Cl10(0.33333) Cl11(0.33333) C95(0.25)
 H95(0.25) Cl15(0.25) Cl13(0.25) Cl14(0.25) C93(0.3) H93(0.3) Cl7(0.3) Cl9(0.3)
 Cl8(0.3) C97(0.3) H97(0.3) Cl21(0.3) Cl20(0.3) Cl19(0.3) Cl23(0.5) Cl22(0.5)
 Cl24(0.5)
6.a Ternary CH refined with riding coordinates:
 C92(H92), C91(H91), C91(H91A), C96(H96), C94(H94), C95(H95), C93(H93), C97(H97)
6.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C40(H40), C64(H64), C5(H5), C20(H20), C48(H48), C62(H62), C87(H87),
 C42(H42), C50(H50), C18(H18), C25(H25), C17(H17), C3(H3), C78(H78), C59(H59),
 C57(H57), C86(H86), C88(H88), C11(H11), C53(H53), C22(H22), C27(H27), C16(H16),
  C77(H77), C15(H15), C52(H52), C79(H79), C54(H54), C55(H55)
6.c Idealised Me refined as rotating group:
 C69(H69A,H69B,H69C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C35(H35A,H35B,H35C), C30(H30A,H30B,H30C), C45(H45A,
 H45B,H45C), C31(H31A,H31B,H31C), C73(H73A,H73B,H73C), C10(H10A,H10B,H10C),
 C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C8(H8A,H8B,H8C), C37(H37A,H37B,H37C),
  C9(H9A,H9B,H9C), C34(H34A,H34B,H34C), C74(H74A,H74B,H74C), C83(H83A,H83B,
 H83C), C72(H72A,H72B,H72C), C84(H84A,H84B,H84C), C71(H71A,H71B,H71C)
;
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.64775(2) 0.57771(2) 0.13574(2) 0.01565(7) Uani 1 1 d . . . . .
In2 In 1.04517(2) 0.49296(2) 0.29667(2) 0.01873(8) Uani 1 1 d . . . . .
C13 C 0.7261(3) 0.3488(2) 0.0242(2) 0.0181(8) Uani 1 1 d . . . . .
H13 H 0.6797 0.3041 0.0144 0.022 Uiso 1 1 calc R U . . .
O1 O 0.55663(17) 0.54530(15) 0.18192(15) 0.0193(5) Uani 1 1 d . . . . .
O2 O 0.72196(17) 0.67762(14) 0.24297(15) 0.0186(5) Uani 1 1 d . . . . .
N1 N 0.6690(2) 0.44749(17) 0.11315(17) 0.0145(6) Uani 1 1 d . . . . .
O4 O 1.04025(18) 0.61919(15) 0.32820(15) 0.0217(6) Uani 1 1 d . . . . .
N3 N 0.9785(2) 0.37819(18) 0.18386(18) 0.0174(6) Uani 1 1 d . . . . .
O5 O 0.56490(17) 0.21814(15) 0.24883(15) 0.0201(6) Uani 1 1 d . . . . .
O3 O 0.91032(19) 0.47503(15) 0.29377(16) 0.0246(6) Uani 1 1 d . . . . .
N2 N 0.7966(2) 0.57307(17) 0.14150(17) 0.0156(6) Uani 1 1 d . . . . .
C85 C 0.5768(3) 0.0773(2) 0.2366(2) 0.0200(8) Uani 1 1 d . . . . .
C23 C 0.7895(3) 0.7358(2) 0.2560(2) 0.0166(7) Uani 1 1 d . . . . .
C2 C 0.4634(2) 0.4800(2) 0.2257(2) 0.0164(7) Uani 1 1 d . . . . .
C40 C 0.7968(3) 0.2542(2) 0.2001(2) 0.0183(8) Uani 1 1 d . . . . .
H40 H 0.7945 0.2044 0.1592 0.022 Uiso 1 1 calc R U . . .
C6 C 0.5604(2) 0.4029(2) 0.1625(2) 0.0150(7) Uani 1 1 d . . . . .
C64 C 1.2203(3) 0.8063(2) 0.4212(2) 0.0206(8) Uani 1 1 d . . . . .
H64 H 1.2454 0.8549 0.4687 0.025 Uiso 1 1 calc R U . . .
C14 C 0.7873(3) 0.3332(2) -0.0153(2) 0.0187(8) Uani 1 1 d . . . . .
C4 C 0.4597(2) 0.3315(2) 0.2010(2) 0.0174(7) Uani 1 1 d . . . . .
C41 C 0.7449(2) 0.2516(2) 0.2431(2) 0.0160(7) Uani 1 1 d . . . . .
C12 C 0.7318(2) 0.4265(2) 0.0761(2) 0.0153(7) Uani 1 1 d . . . . .
C58 C 1.0900(2) 0.4391(2) 0.1483(2) 0.0160(7) Uani 1 1 d . . . . .
C29 C 0.7221(3) 0.8403(2) 0.3411(2) 0.0208(8) Uani 1 1 d . . . . .
C49 C 1.0318(2) 0.3653(2) 0.1379(2) 0.0161(7) Uani 1 1 d . . . . .
C5 C 0.5255(2) 0.3315(2) 0.1697(2) 0.0161(7) Uani 1 1 d . . . . .
H5 H 0.5481 0.2820 0.1524 0.019 Uiso 1 1 calc R U . . .
C20 C 0.8611(3) 0.4812(2) 0.0531(2) 0.0187(8) Uani 1 1 d . . . . .
H20 H 0.9067 0.5264 0.0628 0.022 Uiso 1 1 calc R U . . .
C48 C 0.9078(3) 0.3227(2) 0.1687(2) 0.0193(8) Uani 1 1 d . . . . .
H48 H 0.8905 0.2733 0.1226 0.023 Uiso 1 1 calc R U . . .
C66 C 1.1094(3) 0.7615(2) 0.4757(2) 0.0217(8) Uani 1 1 d . . . . .
N4 N 1.0889(2) 0.51420(18) 0.20629(17) 0.0172(6) Uani 1 1 d . . . . .
C62 C 1.2242(3) 0.7264(2) 0.2982(2) 0.0188(8) Uani 1 1 d . . . . .
H62 H 1.2477 0.7194 0.2587 0.023 Uiso 1 1 calc R U . . .
C87 C 0.7134(3) 0.0276(2) 0.2197(2) 0.0232(8) Uani 1 1 d . . . . .
H87 H 0.7471 -0.0163 0.2116 0.028 Uiso 1 1 calc R U . . .
C21 C 0.8017(2) 0.4950(2) 0.0914(2) 0.0160(7) Uani 1 1 d . . . . .
C42 C 0.7429(2) 0.3283(2) 0.2978(2) 0.0162(7) Uani 1 1 d . . . . .
H42 H 0.7040 0.3276 0.3254 0.019 Uiso 1 1 calc R U . . .
C38 C 0.8558(3) 0.4052(2) 0.2750(2) 0.0184(8) Uani 1 1 d . . . . .
C56 C 1.1483(3) 0.3533(2) 0.0548(2) 0.0200(8) Uani 1 1 d . . . . .
C69 C 1.1596(3) 0.8439(3) 0.5469(2) 0.0310(10) Uani 1 1 d . . . . .
H69A H 1.2275 0.8442 0.5711 0.047 Uiso 1 1 calc R U . . .
H69B H 1.1327 0.8502 0.5859 0.047 Uiso 1 1 calc R U . . .
H69C H 1.1508 0.8901 0.5294 0.047 Uiso 1 1 calc R U . . .
C24 C 0.7943(3) 0.8203(2) 0.3041(2) 0.0186(8) Uani 1 1 d . . . . .
C50 C 1.0356(3) 0.2890(2) 0.0885(2) 0.0191(8) Uani 1 1 d . . . . .
H50 H 0.9990 0.2405 0.0834 0.023 Uiso 1 1 calc R U . . .
C61 C 1.1533(2) 0.6630(2) 0.2858(2) 0.0178(7) Uani 1 1 d . . . . .
C44 C 0.7904(2) 0.4852(2) 0.3753(2) 0.0164(7) Uani 1 1 d . . . . .
C19 C 0.8558(3) 0.4006(2) -0.0007(2) 0.0165(7) Uani 1 1 d . . . . .
C18 C 0.9157(3) 0.3845(2) -0.0415(2) 0.0210(8) Uani 1 1 d . . . . .
H18 H 0.9607 0.4291 -0.0336 0.025 Uiso 1 1 calc R U . . .
C25 C 0.8653(3) 0.8806(2) 0.3162(2) 0.0198(8) Uani 1 1 d . . . . .
H25 H 0.8670 0.9366 0.3467 0.024 Uiso 1 1 calc R U . . .
C17 C 0.9099(3) 0.3059(2) -0.0920(2) 0.0234(8) Uani 1 1 d . . . . .
H17 H 0.9520 0.2962 -0.1177 0.028 Uiso 1 1 calc R U . . .
C80 C 0.4253(3) 0.1247(2) 0.2225(2) 0.0225(8) Uani 1 1 d . . . . .
C75 C 0.4157(3) 0.2554(2) 0.2022(2) 0.0179(8) Uani 1 1 d . . . . .
C32 C 0.7365(3) 0.7981(2) 0.4000(2) 0.0265(9) Uani 1 1 d . . . . .
H32A H 0.7294 0.7381 0.3726 0.040 Uiso 1 1 calc R U . . .
H32B H 0.6891 0.8085 0.4223 0.040 Uiso 1 1 calc R U . . .
H32C H 0.8002 0.8209 0.4427 0.040 Uiso 1 1 calc R U . . .
C28 C 0.8616(3) 0.7187(2) 0.2274(2) 0.0177(7) Uani 1 1 d . . . . .
C26 C 0.9358(3) 0.8654(2) 0.2866(2) 0.0202(8) Uani 1 1 d . . . . .
C3 C 0.4309(2) 0.4074(2) 0.2292(2) 0.0181(8) Uani 1 1 d . . . . .
H3 H 0.3863 0.4083 0.2519 0.022 Uiso 1 1 calc R U . . .
C78 C 0.2747(3) 0.1665(3) 0.1790(3) 0.0291(9) Uani 1 1 d . . . . .
H78 H 0.2081 0.1559 0.1641 0.035 Uiso 1 1 calc R U . . .
C59 C 1.1358(2) 0.5861(2) 0.2205(2) 0.0174(7) Uani 1 1 d . . . . .
H59 H 1.1611 0.5876 0.1837 0.021 Uiso 1 1 calc R U . . .
C57 C 1.1456(3) 0.4313(2) 0.1068(2) 0.0210(8) Uani 1 1 d . . . . .
H57 H 1.1833 0.4799 0.1132 0.025 Uiso 1 1 calc R U . . .
C89 C 0.7014(3) 0.1703(2) 0.2366(2) 0.0178(7) Uani 1 1 d . . . . .
C36 C 0.9623(3) 1.0041(2) 0.2785(3) 0.0302(9) Uani 1 1 d . . . . .
H36A H 0.9270 1.0277 0.3104 0.045 Uiso 1 1 calc R U . . .
H36B H 0.9184 0.9781 0.2225 0.045 Uiso 1 1 calc R U . . .
H36C H 1.0103 1.0484 0.2859 0.045 Uiso 1 1 calc R U . . .
C81 C 0.4670(3) 0.1977(2) 0.2235(2) 0.0180(8) Uani 1 1 d . . . . .
C86 C 0.6282(3) 0.0146(2) 0.2254(2) 0.0225(8) Uani 1 1 d . . . . .
H86 H 0.6040 -0.0384 0.2216 0.027 Uiso 1 1 calc R U . . .
C46 C 0.8859(3) 0.5158(2) 0.4479(2) 0.0232(8) Uani 1 1 d . . . . .
H46A H 0.9368 0.5265 0.4320 0.035 Uiso 1 1 calc R U . . .
H46B H 0.8978 0.4733 0.4702 0.035 Uiso 1 1 calc R U . . .
H46C H 0.8841 0.5673 0.4878 0.035 Uiso 1 1 calc R U . . .
C51 C 1.0918(3) 0.2804(2) 0.0454(2) 0.0201(8) Uani 1 1 d . . . . .
C88 C 0.7495(3) 0.1049(2) 0.2260(2) 0.0208(8) Uani 1 1 d . . . . .
H88 H 0.8089 0.1136 0.2230 0.025 Uiso 1 1 calc R U . . .
C11 C 0.6300(2) 0.3931(2) 0.1301(2) 0.0159(7) Uani 1 1 d . . . . .
H11 H 0.6499 0.3413 0.1198 0.019 Uiso 1 1 calc R U . . .
C47 C 0.7698(3) 0.5527(2) 0.3419(2) 0.0218(8) Uani 1 1 d . . . . .
H47A H 0.7674 0.6032 0.3824 0.033 Uiso 1 1 calc R U . . .
H47B H 0.7088 0.5330 0.2957 0.033 Uiso 1 1 calc R U . . .
H47C H 0.8202 0.5650 0.3261 0.033 Uiso 1 1 calc R U . . .
C53 C 1.1498(3) 0.1964(3) -0.0477(2) 0.0294(9) Uani 1 1 d . . . . .
H53 H 1.1503 0.1435 -0.0830 0.035 Uiso 1 1 calc R U . . .
C35 C 1.0737(3) 0.9097(3) 0.2594(3) 0.0308(10) Uani 1 1 d . . . . .
H35A H 1.1215 0.9574 0.2723 0.046 Uiso 1 1 calc R U . . .
H35B H 1.0342 0.8862 0.2023 0.046 Uiso 1 1 calc R U . . .
H35C H 1.1054 0.8673 0.2746 0.046 Uiso 1 1 calc R U . . .
C90 C 0.6144(3) 0.1539(2) 0.2409(2) 0.0180(7) Uani 1 1 d . . . . .
C60 C 1.1111(3) 0.6746(2) 0.3413(2) 0.0172(7) Uani 1 1 d . . . . .
C22 C 0.8664(3) 0.6369(2) 0.1801(2) 0.0191(8) Uani 1 1 d . . . . .
H22 H 0.9252 0.6289 0.1769 0.023 Uiso 1 1 calc R U . . .
C27 C 0.9340(3) 0.7839(2) 0.2449(2) 0.0183(8) Uani 1 1 d . . . . .
H27 H 0.9830 0.7710 0.2273 0.022 Uiso 1 1 calc R U . . .
C30 C 0.7378(3) 0.9340(2) 0.3883(2) 0.0269(9) Uani 1 1 d . . . . .
H30A H 0.8015 0.9534 0.4314 0.040 Uiso 1 1 calc R U . . .
H30B H 0.6903 0.9449 0.4105 0.040 Uiso 1 1 calc R U . . .
H30C H 0.7317 0.9636 0.3532 0.040 Uiso 1 1 calc R U . . .
C16 C 0.8423(3) 0.2394(2) -0.1062(2) 0.0257(9) Uani 1 1 d . . . . .
H16 H 0.8383 0.1850 -0.1417 0.031 Uiso 1 1 calc R U . . .
C77 C 0.3175(3) 0.2379(2) 0.1796(2) 0.0235(8) Uani 1 1 d . . . . .
H77 H 0.2801 0.2756 0.1645 0.028 Uiso 1 1 calc R U . . .
C43 C 0.7936(2) 0.4041(2) 0.3139(2) 0.0166(7) Uani 1 1 d . . . . .
C7 C 0.4348(3) 0.5622(2) 0.2618(2) 0.0221(8) Uani 1 1 d . . . . .
C1 C 0.5282(2) 0.4785(2) 0.1889(2) 0.0169(7) Uani 1 1 d . . . . .
C82 C 0.4871(3) 0.0668(3) 0.2503(3) 0.0270(9) Uani 1 1 d . . . . .
C15 C 0.7822(3) 0.2526(2) -0.0690(2) 0.0248(9) Uani 1 1 d . . . . .
H15 H 0.7364 0.2073 -0.0792 0.030 Uiso 1 1 calc R U . . .
C63 C 1.2600(3) 0.7977(2) 0.3654(2) 0.0203(8) Uani 1 1 d . . . . .
C52 C 1.0954(3) 0.2019(2) -0.0066(2) 0.0250(9) Uani 1 1 d . . . . .
H52 H 1.0592 0.1527 -0.0125 0.030 Uiso 1 1 calc R U . . .
C79 C 0.3275(3) 0.1103(2) 0.1997(2) 0.0268(9) Uani 1 1 d . . . . .
H79 H 0.2967 0.0612 0.1985 0.032 Uiso 1 1 calc R U . . .
C45 C 0.7118(3) 0.4715(2) 0.4026(2) 0.0214(8) Uani 1 1 d . . . . .
H45A H 0.7266 0.4334 0.4300 0.032 Uiso 1 1 calc R U . . .
H45B H 0.6509 0.4474 0.3564 0.032 Uiso 1 1 calc R U . . .
H45C H 0.7079 0.5248 0.4387 0.032 Uiso 1 1 calc R U . . .
C39 C 0.8534(3) 0.3289(2) 0.2150(2) 0.0179(8) Uani 1 1 d . . . . .
C31 C 0.6201(3) 0.8114(2) 0.2779(2) 0.0264(9) Uani 1 1 d . . . . .
H31A H 0.6145 0.8317 0.2363 0.040 Uiso 1 1 calc R U . . .
H31B H 0.5768 0.8335 0.3021 0.040 Uiso 1 1 calc R U . . .
H31C H 0.6037 0.7505 0.2549 0.040 Uiso 1 1 calc R U . . .
C65 C 1.1477(3) 0.7491(2) 0.4116(2) 0.0186(8) Uani 1 1 d . . . . .
C73 C 1.3326(4) 0.9503(3) 0.4206(4) 0.067(2) Uani 1 1 d . . . . .
H73A H 1.2762 0.9596 0.3828 0.100 Uiso 1 1 calc R U . . .
H73B H 1.3886 0.9897 0.4324 0.100 Uiso 1 1 calc R U . . .
H73C H 1.3247 0.9587 0.4695 0.100 Uiso 1 1 calc R U . . .
C70 C 1.3456(3) 0.8626(2) 0.3851(2) 0.0248(9) Uani 1 1 d . . . . .
C10 C 0.3665(3) 0.5510(3) 0.2992(3) 0.0282(9) Uani 1 1 d . . . . .
H10A H 0.3093 0.5099 0.2587 0.042 Uiso 1 1 calc R U . . .
H10B H 0.3491 0.6043 0.3211 0.042 Uiso 1 1 calc R U . . .
H10C H 0.3976 0.5317 0.3416 0.042 Uiso 1 1 calc R U . . .
C67 C 1.0028(3) 0.7622(3) 0.4423(2) 0.0278(9) Uani 1 1 d . . . . .
H67A H 0.9797 0.7705 0.4839 0.042 Uiso 1 1 calc R U . . .
H67B H 0.9683 0.7091 0.3981 0.042 Uiso 1 1 calc R U . . .
H67C H 0.9923 0.8076 0.4236 0.042 Uiso 1 1 calc R U . . .
C54 C 1.2058(3) 0.2685(3) -0.0386(2) 0.0310(10) Uani 1 1 d . . . . .
H54 H 1.2438 0.2638 -0.0676 0.037 Uiso 1 1 calc R U . . .
C68 C 1.1274(3) 0.6921(3) 0.5068(3) 0.0309(10) Uani 1 1 d . . . . .
H68A H 1.1955 0.6925 0.5283 0.046 Uiso 1 1 calc R U . . .
H68B H 1.0935 0.6382 0.4634 0.046 Uiso 1 1 calc R U . . .
H68C H 1.1046 0.7011 0.5486 0.046 Uiso 1 1 calc R U . . .
C33 C 1.0111(3) 0.9384(2) 0.3046(2) 0.0226(8) Uani 1 1 d . . . . .
C8 C 0.5246(3) 0.6252(2) 0.3284(3) 0.0335(10) Uani 1 1 d . . . . .
H8A H 0.5537 0.6035 0.3693 0.050 Uiso 1 1 calc R U . . .
H8B H 0.5074 0.6781 0.3517 0.050 Uiso 1 1 calc R U . . .
H8C H 0.5699 0.6340 0.3064 0.050 Uiso 1 1 calc R U . . .
C37 C 0.5698(3) 0.6056(3) 0.0355(2) 0.0298(9) Uani 1 1 d . . . . .
H37A H 0.5658 0.5610 -0.0128 0.045 Uiso 1 1 calc R U . . .
H37B H 0.6022 0.6583 0.0409 0.045 Uiso 1 1 calc R U . . .
H37C H 0.5057 0.6102 0.0325 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3865(3) 0.5965(3) 0.1982(3) 0.0305(10) Uani 1 1 d . . . . .
H9A H 0.4317 0.6095 0.1778 0.046 Uiso 1 1 calc R U . . .
H9B H 0.3653 0.6471 0.2216 0.046 Uiso 1 1 calc R U . . .
H9C H 0.3316 0.5547 0.1549 0.046 Uiso 1 1 calc R U . . .
C55 C 1.2054(3) 0.3448(3) 0.0119(2) 0.0262(9) Uani 1 1 d . . . . .
H55 H 1.2441 0.3928 0.0182 0.031 Uiso 1 1 calc R U . . .
C34 C 1.0734(3) 0.9778(2) 0.3937(2) 0.0291(9) Uani 1 1 d . . . . .
H34A H 1.0336 0.9966 0.4226 0.044 Uiso 1 1 calc R U . . .
H34B H 1.1202 1.0254 0.4052 0.044 Uiso 1 1 calc R U . . .
H34C H 1.1063 0.9366 0.4103 0.044 Uiso 1 1 calc R U . . .
C74 C 1.1690(3) 0.4669(3) 0.3729(3) 0.0399(11) Uani 1 1 d . . . . .
H74A H 1.2160 0.5187 0.4078 0.060 Uiso 1 1 calc R U . . .
H74B H 1.1959 0.4280 0.3409 0.060 Uiso 1 1 calc R U . . .
H74C H 1.1518 0.4422 0.4050 0.060 Uiso 1 1 calc R U . . .
C83 C 0.4337(3) -0.0234(3) 0.2079(4) 0.0472(14) Uani 1 1 d . . . . .
H83A H 0.3766 -0.0282 0.2181 0.071 Uiso 1 1 calc R U . . .
H83B H 0.4747 -0.0588 0.2277 0.071 Uiso 1 1 calc R U . . .
H83C H 0.4154 -0.0411 0.1509 0.071 Uiso 1 1 calc R U . . .
C72 C 1.3637(4) 0.8537(4) 0.3121(3) 0.0570(16) Uani 1 1 d . . . . .
H72A H 1.3765 0.7983 0.2899 0.086 Uiso 1 1 calc R U . . .
H72B H 1.4186 0.8960 0.3270 0.086 Uiso 1 1 calc R U . . .
H72C H 1.3077 0.8611 0.2725 0.086 Uiso 1 1 calc R U . . .
C84 C 0.5168(4) 0.0936(4) 0.3400(3) 0.0464(13) Uani 1 1 d . . . . .
H84A H 0.5539 0.1506 0.3679 0.070 Uiso 1 1 calc R U . . .
H84B H 0.5555 0.0561 0.3584 0.070 Uiso 1 1 calc R U . . .
H84C H 0.4600 0.0910 0.3508 0.070 Uiso 1 1 calc R U . . .
C71 C 1.4339(3) 0.8470(4) 0.4418(4) 0.0554(15) Uani 1 1 d . . . . .
H71A H 1.4267 0.8534 0.4907 0.083 Uiso 1 1 calc R U . . .
H71B H 1.4895 0.8872 0.4543 0.083 Uiso 1 1 calc R U . . .
H71C H 1.4424 0.7905 0.4171 0.083 Uiso 1 1 calc R U . . .
C92 C 0.8167(7) 0.0188(8) 0.0001(6) 0.043(3) Uani 0.5 1 d D U P A 1
H92 H 0.7925 -0.0426 -0.0296 0.052 Uiso 0.5 1 calc R U P A 1
Cl6 Cl 0.8992(3) 0.0370(3) 0.0958(3) 0.0543(11) Uani 0.5 1 d D U P A 1
Cl4 Cl 0.7205(3) 0.0663(3) 0.0025(3) 0.0788(15) Uani 0.5 1 d D U P A 1
Cl5 Cl 0.8664(3) 0.0555(3) -0.0513(3) 0.0752(14) Uani 0.5 1 d D U P A 1
C91 C 0.4552(3) 0.1088(3) -0.0266(3) 0.0386(11) Uani 1 1 d D U . . .
H91 H 0.4359 0.0514 -0.0687 0.046 Uiso 0.5 1 calc R U P B 1
H91A H 0.4359 0.0545 -0.0730 0.046 Uiso 0.5 1 calc R U P C 2
Cl1 Cl 0.3534(3) 0.1419(3) -0.0138(3) 0.0614(11) Uani 0.5 1 d D U P D 1
Cl2 Cl 0.5359(4) 0.1082(4) 0.0608(3) 0.0558(14) Uani 0.5 1 d D U P D 1
Cl3 Cl 0.5017(4) 0.1771(4) -0.0571(4) 0.0511(13) Uani 0.5 1 d D U P D 1
C96 C 0.4837(8) 0.6528(7) 0.5771(12) 0.068(5) Uani 0.4 1 d D U P E 1
H96 H 0.4815 0.6632 0.6295 0.082 Uiso 0.4 1 calc R U P E 1
Cl18 Cl 0.4878(4) 0.5489(3) 0.5321(3) 0.0812(13) Uani 0.4 1 d D U P E 1
Cl16 Cl 0.5826(4) 0.7176(3) 0.5905(4) 0.089(2) Uani 0.4 1 d D U P E 1
Cl17 Cl 0.3808(3) 0.6745(2) 0.5151(2) 0.0619(9) Uani 0.4 1 d D U P E 1
C94 C 0.8348(10) 0.7702(7) 0.6529(6) 0.051(3) Uani 0.3333 1 d D U P F 1
H94 H 0.7816 0.7245 0.6380 0.061 Uiso 0.3333 1 calc R U P F 1
Cl12 Cl 0.7841(4) 0.8571(3) 0.6538(3) 0.0689(13) Uani 0.3333 1 d D U P F 1
Cl10 Cl 0.9153(6) 0.7819(6) 0.7453(4) 0.090(3) Uani 0.3333 1 d D U P F 1
Cl11 Cl 0.8680(10) 0.7418(5) 0.5761(5) 0.170(4) Uani 0.3333 1 d D U P F 1
C95 C 0.8774(9) 0.7370(12) 0.6376(9) 0.060(4) Uani 0.25 1 d D U P G 2
H95 H 0.8392 0.6808 0.6208 0.072 Uiso 0.25 1 calc R U P G 2
Cl15 Cl 0.8336(6) 0.7809(6) 0.5731(6) 0.104(3) Uani 0.25 1 d D U P G 2
Cl13 Cl 0.8946(12) 0.7995(9) 0.7269(8) 0.151(6) Uani 0.25 1 d D U P G 2
Cl14 Cl 0.9907(4) 0.7352(5) 0.6511(5) 0.084(2) Uani 0.25 1 d D U P G 2
C93 C 0.8529(9) 0.0172(12) 0.0045(7) 0.031(3) Uani 0.3 1 d D U P H 2
H93 H 0.8213 -0.0415 -0.0125 0.038 Uiso 0.3 1 calc R U P H 2
Cl7 Cl 0.7695(5) 0.0803(6) 0.0016(5) 0.081(3) Uani 0.3 1 d D U P H 2
Cl9 Cl 0.9408(6) 0.0507(7) 0.0993(6) 0.074(3) Uani 0.3 1 d D U P H 2
Cl8 Cl 0.9047(6) 0.0225(5) -0.0578(4) 0.081(3) Uani 0.3 1 d D U P H 2
C97 C 0.5722(10) 0.6957(12) 0.6005(14) 0.067(5) Uani 0.3 1 d D U P I 2
H97 H 0.5905 0.7395 0.6546 0.081 Uiso 0.3 1 calc R U P I 2
Cl21 Cl 0.5883(6) 0.7458(6) 0.5445(4) 0.109(3) Uani 0.3 1 d D U P I 2
Cl20 Cl 0.6491(4) 0.6301(4) 0.6110(4) 0.0830(17) Uani 0.3 1 d D U P I 2
Cl19 Cl 0.4569(6) 0.6529(6) 0.5683(7) 0.115(4) Uani 0.3 1 d D U P I 2
Cl23 Cl 0.4673(5) 0.1884(5) -0.0587(5) 0.0705(19) Uani 0.5 1 d . . P D 2
Cl22 Cl 0.5669(5) 0.1106(5) 0.0455(4) 0.0724(18) Uani 0.5 1 d . . P D 2
Cl24 Cl 0.3714(4) 0.1153(3) 0.0108(3) 0.0830(15) Uani 0.5 1 d . . P D 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'
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 In1 N1 83.07(10) . . ?
O1 In1 N2 141.37(10) . . ?
O1 In1 C37 110.18(14) . . ?
O2 In1 O1 89.37(10) . . ?
O2 In1 N1 123.90(10) . . ?
O2 In1 N2 81.45(10) . . ?
O2 In1 C37 117.23(14) . . ?
N1 In1 N2 71.74(10) . . ?
C37 In1 N1 117.51(14) . . ?
C37 In1 N2 107.35(14) . . ?
O4 In2 N3 135.09(11) . . ?
O4 In2 N4 81.96(10) . . ?
O4 In2 C74 114.65(15) . . ?
N3 In2 N4 72.39(10) . . ?
O3 In2 O4 86.82(10) . . ?
O3 In2 N3 81.64(10) . . ?
O3 In2 N4 128.63(11) . . ?
O3 In2 C74 126.04(16) . . ?
C74 In2 N3 107.08(15) . . ?
C74 In2 N4 103.97(15) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.7(3) . . ?
C1 O1 In1 135.3(2) . . ?
C23 O2 In1 125.0(2) . . ?
C12 N1 In1 112.6(2) . . ?
C11 N1 In1 127.0(2) . . ?
C11 N1 C12 120.4(3) . . ?
C60 O4 In2 122.0(2) . . ?
C49 N3 In2 112.6(2) . . ?
C48 N3 In2 123.8(2) . . ?
C48 N3 C49 122.7(3) . . ?
C90 O5 C81 118.1(3) . . ?
C38 O3 In2 128.0(2) . . ?
C21 N2 In1 111.9(2) . . ?
C22 N2 In1 124.0(2) . . ?
C22 N2 C21 123.8(3) . . ?
C86 C85 C90 117.4(3) . . ?
C86 C85 C82 122.3(3) . . ?
C90 C85 C82 120.1(3) . . ?
O2 C23 C24 119.0(3) . . ?
O2 C23 C28 122.8(3) . . ?
C28 C23 C24 118.1(3) . . ?
C3 C2 C7 122.2(3) . . ?
C3 C2 C1 118.3(3) . . ?
C1 C2 C7 119.5(3) . . ?
C41 C40 H40 119.1 . . ?
C41 C40 C39 121.8(3) . . ?
C39 C40 H40 119.1 . . ?
C5 C6 C11 114.9(3) . . ?
C5 C6 C1 120.2(3) . . ?
C1 C6 C11 124.9(3) . . ?
C63 C64 H64 117.7 . . ?
C65 C64 H64 117.7 . . ?
C65 C64 C63 124.6(3) . . ?
C13 C14 C19 118.7(3) . . ?
C13 C14 C15 122.1(3) . . ?
C19 C14 C15 119.1(3) . . ?
C5 C4 C75 122.5(3) . . ?
C5 C4 C3 117.3(3) . . ?
C3 C4 C75 120.1(3) . . ?
C40 C41 C42 117.1(3) . . ?
C40 C41 C89 120.0(3) . . ?
C42 C41 C89 122.6(3) . . ?
C13 C12 N1 124.6(3) . . ?
C13 C12 C21 119.7(3) . . ?
N1 C12 C21 115.6(3) . . ?
N4 C58 C49 115.4(3) . . ?
C57 C58 C49 119.0(3) . . ?
C57 C58 N4 125.4(3) . . ?
C32 C29 C24 108.8(3) . . ?
C30 C29 C24 111.3(3) . . ?
C30 C29 C32 106.7(3) . . ?
C31 C29 C24 111.6(3) . . ?
C31 C29 C32 110.3(3) . . ?
C31 C29 C30 107.9(3) . . ?
N3 C49 C58 115.7(3) . . ?
C50 C49 N3 125.0(3) . . ?
C50 C49 C58 119.2(3) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5 119.1 . . ?
C21 C20 H20 119.4 . . ?
C21 C20 C19 121.3(3) . . ?
C19 C20 H20 119.4 . . ?
N3 C48 H48 116.9 . . ?
N3 C48 C39 126.2(3) . . ?
C39 C48 H48 116.9 . . ?
C69 C66 C65 111.8(3) . . ?
C69 C66 C67 107.6(3) . . ?
C69 C66 C68 106.9(3) . . ?
C67 C66 C65 110.6(3) . . ?
C68 C66 C65 109.8(3) . . ?
C68 C66 C67 110.2(3) . . ?
C58 N4 In2 112.8(2) . . ?
C59 N4 In2 121.6(2) . . ?
C59 N4 C58 122.2(3) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 H62 119.0 . . ?
C63 C62 C61 122.0(3) . . ?
C86 C87 H87 120.2 . . ?
C86 C87 C88 119.7(3) . . ?
C88 C87 H87 120.2 . . ?
N2 C21 C12 114.6(3) . . ?
C20 C21 N2 125.8(3) . . ?
C20 C21 C12 119.4(3) . . ?
C41 C42 H42 117.8 . . ?
C43 C42 C41 124.4(3) . . ?
C43 C42 H42 117.8 . . ?
O3 C38 C43 119.4(3) . . ?
O3 C38 C39 122.4(3) . . ?
C39 C38 C43 118.2(3) . . ?
C57 C56 C51 118.9(3) . . ?
C57 C56 C55 122.3(3) . . ?
C55 C56 C51 118.8(3) . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C23 C24 C29 119.6(3) . . ?
C25 C24 C23 117.9(3) . . ?
C25 C24 C29 122.5(3) . . ?
C49 C50 H50 118.9 . . ?
C49 C50 C51 122.1(3) . . ?
C51 C50 H50 118.9 . . ?
C62 C61 C59 115.4(3) . . ?
C62 C61 C60 120.3(3) . . ?
C60 C61 C59 124.0(3) . . ?
C46 C44 C45 108.2(3) . . ?
C47 C44 C46 109.7(3) . . ?
C47 C44 C43 111.8(3) . . ?
C47 C44 C45 107.1(3) . . ?
C43 C44 C46 108.9(3) . . ?
C43 C44 C45 111.0(3) . . ?
C14 C19 C20 119.2(3) . . ?
C18 C19 C14 118.2(3) . . ?
C18 C19 C20 122.5(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 C19 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C24 C25 H25 117.6 . . ?
C24 C25 C26 124.9(3) . . ?
C26 C25 H25 117.6 . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C81 C80 C82 120.0(3) . . ?
C81 C80 C79 117.2(4) . . ?
C79 C80 C82 122.6(3) . . ?
C81 C75 C4 123.3(3) . . ?
C81 C75 C77 117.1(3) . . ?
C77 C75 C4 119.6(3) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C28 C22 123.8(3) . . ?
C27 C28 C23 120.3(3) . . ?
C27 C28 C22 115.9(3) . . ?
C25 C26 C33 119.6(3) . . ?
C27 C26 C25 116.6(3) . . ?
C27 C26 C33 123.8(3) . . ?
C2 C3 C4 124.1(3) . . ?
C2 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
C77 C78 H78 119.6 . . ?
C77 C78 C79 120.7(4) . . ?
C79 C78 H78 119.6 . . ?
N4 C59 C61 126.9(3) . . ?
N4 C59 H59 116.5 . . ?
C61 C59 H59 116.5 . . ?
C58 C57 C56 122.0(3) . . ?
C58 C57 H57 119.0 . . ?
C56 C57 H57 119.0 . . ?
C88 C89 C41 118.8(3) . . ?
C88 C89 C90 116.5(3) . . ?
C90 C89 C41 124.7(3) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
O5 C81 C75 116.0(3) . . ?
C80 C81 O5 120.5(3) . . ?
C80 C81 C75 123.4(3) . . ?
C85 C86 H86 119.3 . . ?
C87 C86 C85 121.4(3) . . ?
C87 C86 H86 119.3 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C50 C51 C56 118.6(3) . . ?
C50 C51 C52 122.7(3) . . ?
C52 C51 C56 118.7(3) . . ?
C87 C88 C89 121.9(4) . . ?
C87 C88 H88 119.1 . . ?
C89 C88 H88 119.1 . . ?
N1 C11 C6 127.0(3) . . ?
N1 C11 H11 116.5 . . ?
C6 C11 H11 116.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.7(4) . . ?
C54 C53 H53 119.6 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
O5 C90 C85 120.3(3) . . ?
O5 C90 C89 116.6(3) . . ?
C85 C90 C89 123.1(3) . . ?
O4 C60 C61 121.4(3) . . ?
O4 C60 C65 120.5(3) . . ?
C65 C60 C61 118.1(3) . . ?
N2 C22 C28 125.2(3) . . ?
N2 C22 H22 117.4 . . ?
C28 C22 H22 117.4 . . ?
C28 C27 H27 119.0 . . ?
C26 C27 C28 122.0(3) . . ?
C26 C27 H27 119.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C75 C77 H77 119.7 . . ?
C78 C77 C75 120.6(4) . . ?
C78 C77 H77 119.7 . . ?
C42 C43 C38 118.0(3) . . ?
C42 C43 C44 122.0(3) . . ?
C38 C43 C44 119.8(3) . . ?
C2 C7 C8 108.7(3) . . ?
C2 C7 C9 110.6(3) . . ?
C10 C7 C2 111.4(3) . . ?
C10 C7 C8 107.3(3) . . ?
C10 C7 C9 108.6(3) . . ?
C9 C7 C8 110.2(3) . . ?
O1 C1 C2 119.3(3) . . ?
O1 C1 C6 122.5(3) . . ?
C6 C1 C2 118.1(3) . . ?
C85 C82 C80 108.5(3) . . ?
C85 C82 C83 111.4(3) . . ?
C85 C82 C84 107.8(3) . . ?
C80 C82 C84 108.6(3) . . ?
C83 C82 C80 111.4(4) . . ?
C83 C82 C84 109.0(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H15 119.6 . . ?
C64 C63 C70 120.1(3) . . ?
C62 C63 C64 116.8(3) . . ?
C62 C63 C70 122.9(3) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(4) . . ?
C53 C52 H52 119.6 . . ?
C80 C79 H79 119.5 . . ?
C78 C79 C80 120.9(4) . . ?
C78 C79 H79 119.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C40 C39 C48 116.5(3) . . ?
C40 C39 C38 119.9(3) . . ?
C38 C39 C48 123.6(3) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C64 C65 C66 121.9(3) . . ?
C64 C65 C60 118.1(3) . . ?
C60 C65 C66 119.9(3) . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
C73 C70 C63 111.9(3) . . ?
C73 C70 C72 107.9(4) . . ?
C73 C70 C71 110.6(4) . . ?
C72 C70 C63 112.0(3) . . ?
C71 C70 C63 108.3(3) . . ?
C71 C70 C72 106.1(4) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.1(4) . . ?
C55 C54 H54 119.9 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C26 C33 C36 109.6(3) . . ?
C26 C33 C35 111.2(3) . . ?
C35 C33 C36 107.7(3) . . ?
C34 C33 C26 109.8(3) . . ?
C34 C33 C36 109.2(3) . . ?
C34 C33 C35 109.4(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
In1 C37 H37A 109.5 . . ?
In1 C37 H37B 109.5 . . ?
In1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C56 C55 H55 119.5 . . ?
C54 C55 C56 120.9(4) . . ?
C54 C55 H55 119.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
In2 C74 H74A 109.5 . . ?
In2 C74 H74B 109.5 . . ?
In2 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Cl6 C92 H92 108.5 . . ?
Cl4 C92 H92 108.5 . . ?
Cl4 C92 Cl6 111.3(6) . . ?
Cl5 C92 H92 108.5 . . ?
Cl5 C92 Cl6 112.1(6) . . ?
Cl5 C92 Cl4 107.9(6) . . ?
Cl1 C91 H91 109.3 . . ?
Cl2 C91 H91 109.3 . . ?
Cl2 C91 Cl1 109.7(3) . . ?
Cl2 C91 Cl3 111.9(4) . . ?
Cl3 C91 H91 109.3 . . ?
Cl3 C91 Cl1 107.3(3) . . ?
Cl23 C91 H91A 108.2 . . ?
Cl23 C91 Cl22 109.3(4) . . ?
Cl22 C91 H91A 108.2 . . ?
Cl24 C91 H91A 108.2 . . ?
Cl24 C91 Cl23 112.7(4) . . ?
Cl24 C91 Cl22 110.2(4) . . ?
Cl18 C96 H96 109.7 . . ?
Cl18 C96 Cl17 108.7(8) . . ?
Cl16 C96 H96 109.7 . . ?
Cl16 C96 Cl18 110.4(9) . . ?
Cl16 C96 Cl17 108.7(9) . . ?
Cl17 C96 H96 109.7 . . ?
C96 Cl18 Cl18 161.5(8) . 2_666 ?
Cl12 C94 H94 105.5 . . ?
Cl10 C94 H94 105.5 . . ?
Cl10 C94 Cl12 112.7(6) . . ?
Cl11 C94 H94 105.5 . . ?
Cl11 C94 Cl12 107.3(6) . . ?
Cl11 C94 Cl10 119.3(9) . . ?
Cl15 C95 H95 112.8 . . ?
Cl15 C95 Cl14 107.0(9) . . ?
Cl13 C95 H95 112.8 . . ?
Cl13 C95 Cl15 111.2(11) . . ?
Cl13 C95 Cl14 99.1(10) . . ?
Cl14 C95 H95 112.8 . . ?
Cl7 C93 H93 109.6 . . ?
Cl9 C93 H93 109.6 . . ?
Cl9 C93 Cl7 110.2(9) . . ?
Cl8 C93 H93 109.6 . . ?
Cl8 C93 Cl7 109.5(9) . . ?
Cl8 C93 Cl9 108.3(9) . . ?
Cl21 C97 H97 106.1 . . ?
Cl20 C97 H97 106.1 . . ?
Cl20 C97 Cl21 110.4(9) . . ?
Cl19 C97 H97 106.1 . . ?
Cl19 C97 Cl21 111.9(11) . . ?
Cl19 C97 Cl20 115.4(11) . . ?
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
In1 O1 2.089(2) . ?
In1 O2 2.078(2) . ?
In1 N1 2.230(3) . ?
In1 N2 2.271(3) . ?
In1 C37 2.138(4) . ?
In2 O4 2.091(2) . ?
In2 N3 2.253(3) . ?
In2 O3 2.072(3) . ?
In2 N4 2.258(3) . ?
In2 C74 2.139(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.415(5) . ?
C13 C12 1.365(5) . ?
O1 C1 1.297(4) . ?
O2 C23 1.309(4) . ?
N1 C12 1.410(4) . ?
N1 C11 1.300(5) . ?
O4 C60 1.313(4) . ?
N3 C49 1.408(4) . ?
N3 C48 1.297(5) . ?
O5 C81 1.393(4) . ?
O5 C90 1.387(4) . ?
O3 C38 1.303(4) . ?
N2 C21 1.409(4) . ?
N2 C22 1.297(5) . ?
C85 C86 1.389(5) . ?
C85 C90 1.396(5) . ?
C85 C82 1.523(5) . ?
C23 C24 1.435(5) . ?
C23 C28 1.425(5) . ?
C2 C3 1.377(5) . ?
C2 C7 1.535(5) . ?
C2 C1 1.436(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(5) . ?
C40 C39 1.412(5) . ?
C6 C5 1.410(5) . ?
C6 C11 1.431(5) . ?
C6 C1 1.430(5) . ?
C64 H64 0.9500 . ?
C64 C63 1.417(5) . ?
C64 C65 1.378(5) . ?
C14 C19 1.419(5) . ?
C14 C15 1.420(5) . ?
C4 C5 1.372(5) . ?
C4 C75 1.476(5) . ?
C4 C3 1.414(5) . ?
C41 C42 1.412(5) . ?
C41 C89 1.487(5) . ?
C12 C21 1.442(5) . ?
C58 C49 1.444(5) . ?
C58 N4 1.420(4) . ?
C58 C57 1.372(5) . ?
C29 C24 1.537(5) . ?
C29 C32 1.537(6) . ?
C29 C30 1.535(5) . ?
C29 C31 1.529(5) . ?
C49 C50 1.374(5) . ?
C5 H5 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.371(5) . ?
C20 C19 1.419(5) . ?
C48 H48 0.9500 . ?
C48 C39 1.436(5) . ?
C66 C69 1.532(5) . ?
C66 C65 1.542(5) . ?
C66 C67 1.538(6) . ?
C66 C68 1.533(6) . ?
N4 C59 1.305(5) . ?
C62 H62 0.9500 . ?
C62 C61 1.411(5) . ?
C62 C63 1.368(5) . ?
C87 H87 0.9500 . ?
C87 C86 1.378(5) . ?
C87 C88 1.385(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.379(5) . ?
C38 C43 1.439(5) . ?
C38 C39 1.435(5) . ?
C56 C57 1.409(5) . ?
C56 C51 1.427(5) . ?
C56 C55 1.414(5) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C24 C25 1.378(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.404(5) . ?
C61 C59 1.434(5) . ?
C61 C60 1.432(5) . ?
C44 C46 1.536(5) . ?
C44 C47 1.533(5) . ?
C44 C43 1.533(5) . ?
C44 C45 1.539(5) . ?
C19 C18 1.416(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.368(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.410(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.403(6) . ?
C80 C81 1.392(5) . ?
C80 C82 1.526(6) . ?
C80 C79 1.393(6) . ?
C75 C81 1.396(5) . ?
C75 C77 1.400(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C28 C22 1.436(5) . ?
C28 C27 1.413(5) . ?
C26 C27 1.371(5) . ?
C26 C33 1.533(5) . ?
C3 H3 0.9500 . ?
C78 H78 0.9500 . ?
C78 C77 1.380(6) . ?
C78 C79 1.382(6) . ?
C59 H59 0.9500 . ?
C57 H57 0.9500 . ?
C89 C88 1.392(5) . ?
C89 C90 1.402(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C33 1.538(6) . ?
C86 H86 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 C52 1.421(5) . ?
C88 H88 0.9500 . ?
C11 H11 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C52 1.354(5) . ?
C53 C54 1.414(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C33 1.538(5) . ?
C60 C65 1.430(5) . ?
C22 H22 0.9500 . ?
C27 H27 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.364(5) . ?
C77 H77 0.9500 . ?
C7 C10 1.534(5) . ?
C7 C8 1.544(6) . ?
C7 C9 1.537(6) . ?
C82 C83 1.525(6) . ?
C82 C84 1.542(6) . ?
C15 H15 0.9500 . ?
C63 C70 1.538(5) . ?
C52 H52 0.9500 . ?
C79 H79 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C70 1.510(6) . ?
C70 C72 1.523(6) . ?
C70 C71 1.521(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.364(6) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C33 C34 1.532(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C55 H55 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C92 H92 1.0000 . ?
C92 Cl6 1.752(8) . ?
C92 Cl4 1.746(9) . ?
C92 Cl5 1.734(9) . ?
C91 H91 1.0000 . ?
C91 H91A 1.0000 . ?
C91 Cl1 1.779(6) . ?
C91 Cl2 1.721(7) . ?
C91 Cl3 1.742(7) . ?
C91 Cl23 1.745(9) . ?
C91 Cl22 1.780(8) . ?
C91 Cl24 1.705(7) . ?
C96 H96 1.0000 . ?
C96 Cl18 1.741(12) . ?
C96 Cl16 1.739(12) . ?
C96 Cl17 1.767(12) . ?
Cl18 Cl18 1.898(9) 2_666 ?
C94 H94 1.0000 . ?
C94 Cl12 1.743(9) . ?
C94 Cl10 1.721(10) . ?
C94 Cl11 1.698(10) . ?
C95 H95 1.0000 . ?
C95 Cl15 1.662(11) . ?
C95 Cl13 1.633(12) . ?
C95 Cl14 1.676(12) . ?
C93 H93 1.0000 . ?
C93 Cl7 1.736(11) . ?
C93 Cl9 1.727(11) . ?
C93 Cl8 1.721(11) . ?
C97 H97 1.0000 . ?
C97 Cl21 1.704(11) . ?
C97 Cl20 1.699(12) . ?
C97 Cl19 1.689(12) . ?
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
In1 O1 C1 C2 179.6(2) . . . . ?
In1 O1 C1 C6 0.8(5) . . . . ?
In1 O2 C23 C24 140.5(3) . . . . ?
In1 O2 C23 C28 -42.3(5) . . . . ?
In1 N1 C12 C13 -148.1(3) . . . . ?
In1 N1 C12 C21 27.3(4) . . . . ?
In1 N1 C11 C6 4.1(5) . . . . ?
In1 N2 C21 C12 -26.7(4) . . . . ?
In1 N2 C21 C20 148.2(3) . . . . ?
In1 N2 C22 C28 2.7(5) . . . . ?
In2 O4 C60 C61 50.4(4) . . . . ?
In2 O4 C60 C65 -130.2(3) . . . . ?
In2 N3 C49 C58 -26.7(4) . . . . ?
In2 N3 C49 C50 149.8(3) . . . . ?
In2 N3 C48 C39 7.9(5) . . . . ?
In2 O3 C38 C43 146.4(3) . . . . ?
In2 O3 C38 C39 -35.2(5) . . . . ?
In2 N4 C59 C61 -10.5(5) . . . . ?
C13 C14 C19 C20 0.3(5) . . . . ?
C13 C14 C19 C18 -179.0(3) . . . . ?
C13 C14 C15 C16 -179.9(4) . . . . ?
C13 C12 C21 N2 175.7(3) . . . . ?
C13 C12 C21 C20 0.4(5) . . . . ?
O2 C23 C24 C29 1.8(5) . . . . ?
O2 C23 C24 C25 -179.2(3) . . . . ?
O2 C23 C28 C22 1.5(6) . . . . ?
O2 C23 C28 C27 -178.6(3) . . . . ?
N1 C12 C21 N2 0.1(4) . . . . ?
N1 C12 C21 C20 -175.2(3) . . . . ?
O4 C60 C65 C64 -178.1(3) . . . . ?
O4 C60 C65 C66 4.9(5) . . . . ?
N3 C49 C50 C51 -178.7(3) . . . . ?
N3 C48 C39 C40 -164.0(4) . . . . ?
N3 C48 C39 C38 14.6(6) . . . . ?
O3 C38 C43 C42 -174.5(3) . . . . ?
O3 C38 C43 C44 1.6(5) . . . . ?
O3 C38 C39 C40 176.5(3) . . . . ?
O3 C38 C39 C48 -2.1(6) . . . . ?
C23 C24 C25 C26 -1.8(6) . . . . ?
C23 C28 C22 N2 18.1(6) . . . . ?
C23 C28 C27 C26 -2.8(6) . . . . ?
C40 C41 C42 C43 -4.0(5) . . . . ?
C40 C41 C89 C88 34.9(5) . . . . ?
C40 C41 C89 C90 -145.6(4) . . . . ?
C64 C63 C70 C73 -45.9(6) . . . . ?
C64 C63 C70 C72 -167.1(4) . . . . ?
C64 C63 C70 C71 76.3(5) . . . . ?
C14 C13 C12 N1 175.4(3) . . . . ?
C14 C13 C12 C21 0.1(5) . . . . ?
C14 C19 C18 C17 -1.8(6) . . . . ?
C4 C75 C81 O5 3.7(5) . . . . ?
C4 C75 C81 C80 -178.1(3) . . . . ?
C4 C75 C77 C78 179.0(4) . . . . ?
C41 C40 C39 C48 177.0(3) . . . . ?
C41 C40 C39 C38 -1.7(6) . . . . ?
C41 C42 C43 C38 -2.7(5) . . . . ?
C41 C42 C43 C44 -178.6(3) . . . . ?
C41 C89 C88 C87 179.7(3) . . . . ?
C41 C89 C90 O5 2.5(5) . . . . ?
C41 C89 C90 C85 -178.2(3) . . . . ?
C12 C13 C14 C19 -0.5(6) . . . . ?
C12 C13 C14 C15 179.6(4) . . . . ?
C12 N1 C11 C6 -175.5(3) . . . . ?
C58 C49 C50 C51 -2.3(6) . . . . ?
C58 N4 C59 C61 -168.4(3) . . . . ?
C29 C24 C25 C26 177.2(4) . . . . ?
C49 N3 C48 C39 176.2(4) . . . . ?
C49 C58 N4 In2 22.4(4) . . . . ?
C49 C58 N4 C59 -178.0(3) . . . . ?
C49 C58 C57 C56 -0.7(6) . . . . ?
C49 C50 C51 C56 1.5(6) . . . . ?
C49 C50 C51 C52 -179.2(4) . . . . ?
C5 C6 C11 N1 175.7(3) . . . . ?
C5 C6 C1 O1 -178.5(3) . . . . ?
C5 C6 C1 C2 2.7(5) . . . . ?
C5 C4 C75 C81 44.2(5) . . . . ?
C5 C4 C75 C77 -134.6(4) . . . . ?
C5 C4 C3 C2 1.2(5) . . . . ?
C20 C19 C18 C17 178.9(4) . . . . ?
C48 N3 C49 C58 163.8(3) . . . . ?
C48 N3 C49 C50 -19.7(6) . . . . ?
N4 C58 C49 N3 2.8(5) . . . . ?
N4 C58 C49 C50 -173.9(3) . . . . ?
N4 C58 C57 C56 174.7(3) . . . . ?
C62 C61 C59 N4 165.4(4) . . . . ?
C62 C61 C60 O4 174.9(3) . . . . ?
C62 C61 C60 C65 -4.5(5) . . . . ?
C62 C63 C70 C73 140.2(5) . . . . ?
C62 C63 C70 C72 18.9(6) . . . . ?
C62 C63 C70 C71 -97.7(5) . . . . ?
C21 N2 C22 C28 175.6(3) . . . . ?
C21 C20 C19 C14 0.3(5) . . . . ?
C21 C20 C19 C18 179.6(4) . . . . ?
C42 C41 C89 C88 -139.1(4) . . . . ?
C42 C41 C89 C90 40.4(5) . . . . ?
C56 C51 C52 C53 -1.4(6) . . . . ?
C69 C66 C65 C64 1.6(5) . . . . ?
C69 C66 C65 C60 178.4(3) . . . . ?
C24 C23 C28 C22 178.8(3) . . . . ?
C24 C23 C28 C27 -1.3(5) . . . . ?
C24 C25 C26 C27 -2.2(6) . . . . ?
C24 C25 C26 C33 -179.8(4) . . . . ?
C50 C51 C52 C53 179.3(4) . . . . ?
C61 C62 C63 C64 -2.1(5) . . . . ?
C61 C62 C63 C70 172.1(4) . . . . ?
C61 C60 C65 C64 1.3(5) . . . . ?
C61 C60 C65 C66 -175.7(3) . . . . ?
C19 C14 C15 C16 0.2(6) . . . . ?
C19 C20 C21 N2 -175.4(3) . . . . ?
C19 C20 C21 C12 -0.6(5) . . . . ?
C19 C18 C17 C16 1.7(6) . . . . ?
C18 C17 C16 C15 -0.6(6) . . . . ?
C25 C26 C27 C28 4.4(6) . . . . ?
C25 C26 C33 C36 -54.7(5) . . . . ?
C25 C26 C33 C35 -173.6(4) . . . . ?
C25 C26 C33 C34 65.2(4) . . . . ?
C17 C16 C15 C14 -0.4(6) . . . . ?
C75 C4 C5 C6 174.1(3) . . . . ?
C75 C4 C3 C2 -175.6(3) . . . . ?
C32 C29 C24 C23 64.0(4) . . . . ?
C32 C29 C24 C25 -114.9(4) . . . . ?
C28 C23 C24 C29 -175.5(3) . . . . ?
C28 C23 C24 C25 3.5(5) . . . . ?
C3 C2 C7 C10 -0.9(5) . . . . ?
C3 C2 C7 C8 117.1(4) . . . . ?
C3 C2 C7 C9 -121.8(4) . . . . ?
C3 C2 C1 O1 177.1(3) . . . . ?
C3 C2 C1 C6 -4.1(5) . . . . ?
C3 C4 C5 C6 -2.7(5) . . . . ?
C3 C4 C75 C81 -139.1(4) . . . . ?
C3 C4 C75 C77 42.1(5) . . . . ?
C59 C61 C60 O4 -12.0(6) . . . . ?
C59 C61 C60 C65 168.5(3) . . . . ?
C57 C58 C49 N3 178.6(3) . . . . ?
C57 C58 C49 C50 1.9(5) . . . . ?
C57 C58 N4 In2 -153.1(3) . . . . ?
C57 C58 N4 C59 6.6(6) . . . . ?
C57 C56 C51 C50 -0.2(5) . . . . ?
C57 C56 C51 C52 -179.5(4) . . . . ?
C57 C56 C55 C54 -179.3(4) . . . . ?
C89 C41 C42 C43 170.2(3) . . . . ?
C81 O5 C90 C85 -23.5(5) . . . . ?
C81 O5 C90 C89 155.8(3) . . . . ?
C81 C80 C82 C85 -27.7(5) . . . . ?
C81 C80 C82 C83 -150.7(4) . . . . ?
C81 C80 C82 C84 89.2(4) . . . . ?
C81 C80 C79 C78 0.2(6) . . . . ?
C81 C75 C77 C78 0.1(6) . . . . ?
C86 C85 C90 O5 177.5(3) . . . . ?
C86 C85 C90 C89 -1.8(6) . . . . ?
C86 C85 C82 C80 -153.9(4) . . . . ?
C86 C85 C82 C83 -31.0(5) . . . . ?
C86 C85 C82 C84 88.6(5) . . . . ?
C86 C87 C88 C89 -1.2(6) . . . . ?
C46 C44 C43 C42 108.8(4) . . . . ?
C46 C44 C43 C38 -67.1(4) . . . . ?
C51 C56 C57 C58 -0.2(6) . . . . ?
C51 C56 C55 C54 0.9(6) . . . . ?
C88 C87 C86 C85 0.7(6) . . . . ?
C88 C89 C90 O5 -178.0(3) . . . . ?
C88 C89 C90 C85 1.3(5) . . . . ?
C11 N1 C12 C13 31.5(5) . . . . ?
C11 N1 C12 C21 -153.0(3) . . . . ?
C11 C6 C5 C4 178.9(3) . . . . ?
C11 C6 C1 O1 3.6(6) . . . . ?
C11 C6 C1 C2 -175.2(3) . . . . ?
C47 C44 C43 C42 -129.9(4) . . . . ?
C47 C44 C43 C38 54.2(4) . . . . ?
C53 C54 C55 C56 -1.0(7) . . . . ?
C90 O5 C81 C80 26.8(5) . . . . ?
C90 O5 C81 C75 -154.9(3) . . . . ?
C90 C85 C86 C87 0.8(6) . . . . ?
C90 C85 C82 C80 30.9(5) . . . . ?
C90 C85 C82 C83 153.9(4) . . . . ?
C90 C85 C82 C84 -86.6(4) . . . . ?
C90 C89 C88 C87 0.2(5) . . . . ?
C60 C61 C59 N4 -8.0(6) . . . . ?
C22 N2 C21 C12 159.6(3) . . . . ?
C22 N2 C21 C20 -25.4(6) . . . . ?
C22 C28 C27 C26 177.1(4) . . . . ?
C27 C28 C22 N2 -161.8(4) . . . . ?
C27 C26 C33 C36 127.8(4) . . . . ?
C27 C26 C33 C35 8.9(5) . . . . ?
C27 C26 C33 C34 -112.3(4) . . . . ?
C30 C29 C24 C23 -178.6(3) . . . . ?
C30 C29 C24 C25 2.5(5) . . . . ?
C77 C75 C81 O5 -177.5(3) . . . . ?
C77 C75 C81 C80 0.7(5) . . . . ?
C77 C78 C79 C80 0.6(6) . . . . ?
C43 C38 C39 C40 -5.0(5) . . . . ?
C43 C38 C39 C48 176.4(3) . . . . ?
C7 C2 C3 C4 -176.1(3) . . . . ?
C7 C2 C1 O1 -4.6(5) . . . . ?
C7 C2 C1 C6 174.2(3) . . . . ?
C1 C2 C3 C4 2.2(5) . . . . ?
C1 C2 C7 C10 -179.1(3) . . . . ?
C1 C2 C7 C8 -61.1(5) . . . . ?
C1 C2 C7 C9 60.0(4) . . . . ?
C1 C6 C5 C4 0.7(5) . . . . ?
C1 C6 C11 N1 -6.2(6) . . . . ?
C82 C85 C86 C87 -174.5(4) . . . . ?
C82 C85 C90 O5 -7.2(5) . . . . ?
C82 C85 C90 C89 173.6(3) . . . . ?
C82 C80 C81 O5 0.9(5) . . . . ?
C82 C80 C81 C75 -177.3(3) . . . . ?
C82 C80 C79 C78 176.5(4) . . . . ?
C15 C14 C19 C20 -179.9(4) . . . . ?
C15 C14 C19 C18 0.8(5) . . . . ?
C63 C64 C65 C66 178.6(4) . . . . ?
C63 C64 C65 C60 1.6(6) . . . . ?
C63 C62 C61 C59 -168.6(3) . . . . ?
C63 C62 C61 C60 5.0(6) . . . . ?
C52 C53 C54 C55 -0.1(7) . . . . ?
C79 C80 C81 O5 177.3(3) . . . . ?
C79 C80 C81 C75 -0.9(6) . . . . ?
C79 C80 C82 C85 156.1(4) . . . . ?
C79 C80 C82 C83 33.1(5) . . . . ?
C79 C80 C82 C84 -87.0(5) . . . . ?
C79 C78 C77 C75 -0.8(6) . . . . ?
C45 C44 C43 C42 -10.3(5) . . . . ?
C45 C44 C43 C38 173.8(3) . . . . ?
C39 C40 C41 C42 6.1(5) . . . . ?
C39 C40 C41 C89 -168.2(3) . . . . ?
C39 C38 C43 C42 7.0(5) . . . . ?
C39 C38 C43 C44 -176.9(3) . . . . ?
C31 C29 C24 C23 -58.0(4) . . . . ?
C31 C29 C24 C25 123.1(4) . . . . ?
C65 C64 C63 C62 -1.3(6) . . . . ?
C65 C64 C63 C70 -175.6(4) . . . . ?
C67 C66 C65 C64 121.4(4) . . . . ?
C67 C66 C65 C60 -61.7(4) . . . . ?
C54 C53 C52 C51 1.3(7) . . . . ?
C68 C66 C65 C64 -116.8(4) . . . . ?
C68 C66 C65 C60 60.1(5) . . . . ?
C33 C26 C27 C28 -178.0(3) . . . . ?
C55 C56 C57 C58 -180.0(4) . . . . ?
C55 C56 C51 C50 179.6(4) . . . . ?
C55 C56 C51 C52 0.3(6) . . . . ?
Cl16 C96 Cl18 Cl18 -32(3) . . . 2_666 ?
Cl17 C96 Cl18 Cl18 87.2(19) . . . 2_666 ?
