#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:24:36 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257819 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/93/7059315.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_7059315
loop_
_publ_author_name
'Pham, Chien Thang'
'Roca Jungfer, Maximilian'
'Abram, Ulrich'
_publ_section_title
;
 Indium(iii) {2}-metallacryptates assembled from
 2,6-dipicolinoyl-bis(N,N-diethylthiourea)
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3672
_journal_page_last               3680
_journal_paper_doi               10.1039/C9NJ06420F
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C51 H69 In2 N15 O6 S6, H4 N, F6 P, C7 H8'
_chemical_formula_sum            'C58 H81 F6 In2 N16 O6 P S6'
_chemical_formula_weight         1665.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-04 deposited with the CCDC.	2020-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6320(10)
_cell_length_b                   22.5450(10)
_cell_length_c                   18.1070(10)
_cell_measurement_reflns_used    27011
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.51
_cell_measurement_theta_min      3.36
_cell_volume                     7323.6(9)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39891
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.750
_diffrn_reflns_theta_min         3.360
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       block
_exptl_crystal_F_000             3408
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2/MeOH/toluene'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.00055(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         13967
_refine_ls_number_restraints     254
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0260P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8789
_reflns_number_total             13967
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj06420f2.cif
_cod_data_source_block           NH4InL
_cod_depositor_comments
;Adding full bibliography for 7059312--7059315.cif.

 Adding full bibliography for 7059312--7059315.cif.
;
_cod_original_cell_volume        7323.6(8)
_cod_database_code               7059315
_shelx_shelxl_version_number     2018/3
_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.
;
_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, All N(H,H,H,H) groups
2. Restrained distances
 F1-F6
 2.2 with sigma of 0.02
 F4-F2
 2.2 with sigma of 0.02
 F4-F5 \\sim F4A-F5A
 with sigma of 0.04
 F3-F6 \\sim F3A-F6A
 with sigma of 0.04
 F4-F2 \\sim F4A-F2A
 with sigma of 0.04
 F5-F2 \\sim F5A-F2A
 with sigma of 0.04
 F3-F5 \\sim F3A-F5A
 with sigma of 0.04
 F3-F2 \\sim F3A-F2A
 with sigma of 0.04
 F4-F6 \\sim F4A-F6A
 with sigma of 0.04
 F5-F6 \\sim F5A-F6A
 with sigma of 0.04
 F1-F3 \\sim F1A-F3A
 with sigma of 0.04
 F6-F2 \\sim F6A-F2A
 with sigma of 0.04
 F1-F4 \\sim F1A-F4A
 with sigma of 0.04
 F1-F5 \\sim F1A-F5A
 with sigma of 0.04
 F1-F6 \\sim F1A-F6A
 with sigma of 0.04
 F1-F2 \\sim F1A-F2A
 with sigma of 0.04
 F3-F4 \\sim F3A-F4A
 with sigma of 0.04
 C2_1-C6_1 \\sim C2_1-C4_1 \\sim C7_1-C5_1 \\sim C3_1-C7_1 \\sim C4_1-C6_1
\\sim C3_1-C5_1
 C2_2-C6_2 \\sim C2_2-C4_2 \\sim C7_2-C5_2 \\sim C3_2-C7_2 \\sim C4_2-C6_2
\\sim C3_2-C5_2
 with sigma of 0.04
 C2_1-C3_1 \\sim C3_1-C4_1 \\sim C4_1-C5_1 \\sim C5_1-C6_1 \\sim C6_1-C7_1
\\sim C7_1-C2_1
 C2_2-C3_2 \\sim C3_2-C4_2 \\sim C4_2-C5_2 \\sim C5_2-C6_2 \\sim C6_2-C7_2
\\sim C7_2-C2_2
 with sigma of 0.02
 C1_1-C2_1
 C1_2-C2_2
 with sigma of 0.02
 C1_1-C7_1 \\sim C1_1-C3_1
 C1_2-C7_2 \\sim C1_2-C3_2
 with sigma of 0.04
3. Restrained planarity
 C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1
 C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2
 with sigma of 0.1
4. Rigid body (RIGU) restrains
 C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C52B)=Sof(H52C)=Sof(H52D)=Sof(C53B)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C1)=
 Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=1-FVAR(1)
 Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(C53A)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C1)=
 Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=FVAR(1)
 Fixed Sof: F1(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5) F2(0.5) F5A(0.5) F6A(0.5)
 F3A(0.5) F2A(0.5) F4A(0.5) F1A(0.5)
6.a Riding coordinates:
 N(HB,HC)
6.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C22(H22A,H22B), C24(H24A,H24B), C42(H42A,
 H42B), C44(H44A,H44B), C54(H54A,H54B), C74(H74A,H74B), C72(H72A,H72B),
 C82(H82A,H82B), C84(H84A,H84B), C52A(H52A,H52B), C52B(H52C,H52D)
6.c Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C55(H55A,H55B,H55C), C75(H75A,
 H75B,H75C), C73(H73A,H73B,H73C), C83(H83A,H83B,H83C), C85(H85A,H85B,H85C),
 C53A(H53A,H53B,H53C), C53B(H53D,H53E,H53F)
6.d Aromatic/amide H refined with riding coordinates:
 C03(H03), C04(H04), C05(H05), C33(H33), C34(H34), C35(H35), C63(H63),
 C64(H64), C65(H65), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C3(H3), C4(H4),
 C5(H5), C6(H6), C7(H7)
6.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.78242(2) 0.51447(2) 0.61416(2) 0.02818(7) Uani 1 1 d . . . . .
In2 In 1.19838(2) 0.51107(2) 0.84306(2) 0.02908(7) Uani 1 1 d . . . . .
N N 0.98968(15) 0.51430(13) 0.72818(18) 0.0291(5) Uani 1 1 d . . . . .
HB H 0.980237 0.486526 0.754362 0.044 Uiso 1 1 d R . . . .
HC H 1.003247 0.496606 0.694942 0.044 Uiso 1 1 d R . . . .
HD H 0.9444(19) 0.5368(16) 0.698(2) 0.044 Uiso 1 1 d R . . . .
HA H 1.0247(19) 0.5361(17) 0.749(2) 0.044 Uiso 1 1 d R . . . .
N01 N 0.98927(13) 0.64160(13) 0.75624(16) 0.0290(6) Uani 1 1 d . . . . .
C02 C 0.92308(16) 0.66540(15) 0.7444(2) 0.0289(8) Uani 1 1 d . . . . .
C03 C 0.91566(18) 0.71280(17) 0.7896(2) 0.0417(9) Uani 1 1 d . . . . .
H03 H 0.868814 0.727737 0.780716 0.050 Uiso 1 1 calc R . . . .
C04 C 0.9789(2) 0.73720(18) 0.8476(3) 0.0494(11) Uani 1 1 d . . . . .
H04 H 0.975384 0.769050 0.878563 0.059 Uiso 1 1 calc R . . . .
C05 C 1.04759(18) 0.71395(17) 0.8596(2) 0.0419(9) Uani 1 1 d . . . . .
H05 H 1.091036 0.730296 0.897956 0.050 Uiso 1 1 calc R . . . .
C06 C 1.05078(17) 0.66600(15) 0.8136(2) 0.0309(8) Uani 1 1 d . . . . .
O10 O 0.86155(10) 0.58953(10) 0.64706(14) 0.0308(5) Uani 1 1 d . . . . .
C10 C 0.85448(16) 0.63766(16) 0.6803(2) 0.0306(8) Uani 1 1 d . . . . .
N10 N 0.79309(13) 0.66830(13) 0.66290(17) 0.0338(7) Uani 1 1 d . . . . .
C11 C 0.72396(16) 0.64935(16) 0.6147(2) 0.0320(8) Uani 1 1 d . . . . .
S10 S 0.68712(4) 0.58325(4) 0.63231(6) 0.0376(2) Uani 1 1 d . . . . .
N11 N 0.68162(14) 0.68679(14) 0.55876(18) 0.0391(7) Uani 1 1 d . . . . .
C12 C 0.60387(19) 0.6740(2) 0.5036(2) 0.0541(11) Uani 1 1 d . . . . .
H12A H 0.596130 0.631377 0.499788 0.065 Uiso 1 1 calc R . . . .
H12B H 0.594677 0.688719 0.450033 0.065 Uiso 1 1 calc R . . . .
C13 C 0.5496(2) 0.7023(3) 0.5325(3) 0.0875(18) Uani 1 1 d . . . . .
H13A H 0.499597 0.693159 0.495437 0.131 Uiso 1 1 calc R . . . .
H13B H 0.558069 0.687202 0.585093 0.131 Uiso 1 1 calc R . . . .
H13C H 0.556617 0.744483 0.535390 0.131 Uiso 1 1 calc R . . . .
C14 C 0.7123(2) 0.74389(18) 0.5471(3) 0.0524(11) Uani 1 1 d . . . . .
H14A H 0.746365 0.758925 0.599257 0.063 Uiso 1 1 calc R . . . .
H14B H 0.671960 0.772231 0.524238 0.063 Uiso 1 1 calc R . . . .
C15 C 0.7526(3) 0.7390(3) 0.4928(3) 0.0828(16) Uani 1 1 d . . . . .
H15A H 0.771497 0.777277 0.487162 0.124 Uiso 1 1 calc R . . . .
H15B H 0.793361 0.711682 0.515663 0.124 Uiso 1 1 calc R . . . .
H15C H 0.718951 0.724989 0.440639 0.124 Uiso 1 1 calc R . . . .
O20 O 1.12467(11) 0.58849(10) 0.79307(14) 0.0319(5) Uani 1 1 d . . . . .
C20 C 1.12510(17) 0.63633(16) 0.8303(2) 0.0308(8) Uani 1 1 d . . . . .
N20 N 1.18286(14) 0.66563(13) 0.88134(18) 0.0376(7) Uani 1 1 d . . . . .
C21 C 1.25247(17) 0.64350(17) 0.9199(2) 0.0371(9) Uani 1 1 d . . . . .
S20 S 1.27091(5) 0.57423(5) 0.96594(6) 0.0430(2) Uani 1 1 d . . . . .
N21 N 1.30820(14) 0.68111(15) 0.9308(2) 0.0457(8) Uani 1 1 d . . . . .
C22 C 1.3878(2) 0.6664(2) 0.9802(3) 0.0661(14) Uani 1 1 d . . . . .
H22A H 1.413149 0.701616 1.009234 0.079 Uiso 1 1 calc R . . . .
H22B H 1.390443 0.636530 1.019746 0.079 Uiso 1 1 calc R . . . .
C23 C 1.4267(3) 0.6444(3) 0.9312(4) 0.104(2) Uani 1 1 d . . . . .
H23A H 1.477606 0.635646 0.965803 0.157 Uiso 1 1 calc R . . . .
H23B H 1.402590 0.609062 0.903178 0.157 Uiso 1 1 calc R . . . .
H23C H 1.425298 0.674156 0.892665 0.157 Uiso 1 1 calc R . . . .
C24 C 1.2920(2) 0.7401(2) 0.8922(3) 0.0608(13) Uani 1 1 d . . . . .
H24A H 1.333279 0.766564 0.920893 0.073 Uiso 1 1 calc R . . . .
H24B H 1.247868 0.756206 0.896476 0.073 Uiso 1 1 calc R . . . .
C25 C 1.2795(3) 0.7378(3) 0.8048(4) 0.0919(18) Uani 1 1 d . . . . .
H25A H 1.269175 0.776921 0.782154 0.138 Uiso 1 1 calc R . . . .
H25B H 1.323408 0.722589 0.800376 0.138 Uiso 1 1 calc R . . . .
H25C H 1.238030 0.712235 0.775968 0.138 Uiso 1 1 calc R . . . .
N31 N 1.00512(13) 0.44652(13) 0.59311(16) 0.0301(7) Uani 1 1 d . . . . .
C32 C 0.94566(17) 0.43639(15) 0.5235(2) 0.0298(8) Uani 1 1 d . . . . .
C33 C 0.95167(18) 0.41475(17) 0.4546(2) 0.0381(9) Uani 1 1 d . . . . .
H33 H 0.909316 0.408063 0.407497 0.046 Uiso 1 1 calc R . . . .
C34 C 1.02191(19) 0.40334(17) 0.4573(2) 0.0417(9) Uani 1 1 d . . . . .
H34 H 1.027551 0.389409 0.411809 0.050 Uiso 1 1 calc R . . . .
C35 C 1.08378(18) 0.41296(17) 0.5289(2) 0.0362(9) Uani 1 1 d . . . . .
H35 H 1.131488 0.405003 0.532396 0.043 Uiso 1 1 calc R . . . .
C36 C 1.07318(17) 0.43459(15) 0.5948(2) 0.0300(8) Uani 1 1 d . . . . .
O40 O 0.87111(10) 0.47202(11) 0.58951(13) 0.0333(6) Uani 1 1 d . . . . .
C40 C 0.87041(17) 0.45218(16) 0.5234(2) 0.0298(8) Uani 1 1 d . . . . .
N40 N 0.81362(14) 0.44026(14) 0.45650(17) 0.0353(7) Uani 1 1 d . . . . .
C41 C 0.74204(17) 0.45697(17) 0.43746(19) 0.0332(8) Uani 1 1 d . . . . .
S40 S 0.71671(4) 0.52618(4) 0.46156(5) 0.0379(2) Uani 1 1 d . . . . .
N41 N 0.69027(14) 0.41933(15) 0.39225(17) 0.0411(8) Uani 1 1 d . . . . .
C42 C 0.60942(18) 0.4332(2) 0.3575(2) 0.0511(11) Uani 1 1 d . . . . .
H42A H 0.586713 0.417766 0.302890 0.061 Uiso 1 1 calc R . . . .
H42B H 0.603020 0.475970 0.354563 0.061 Uiso 1 1 calc R . . . .
C43 C 0.5701(2) 0.4080(2) 0.4056(3) 0.0679(14) Uani 1 1 d . . . . .
H43A H 0.518266 0.418275 0.380548 0.102 Uiso 1 1 calc R . . . .
H43B H 0.575281 0.365607 0.407732 0.102 Uiso 1 1 calc R . . . .
H43C H 0.591592 0.423824 0.459416 0.102 Uiso 1 1 calc R . . . .
C44 C 0.7118(2) 0.3618(2) 0.3694(3) 0.0530(11) Uani 1 1 d . . . . .
H44A H 0.752740 0.367942 0.353349 0.064 Uiso 1 1 calc R . . . .
H44B H 0.670017 0.346155 0.323076 0.064 Uiso 1 1 calc R . . . .
C45 C 0.7348(3) 0.3168(2) 0.4367(3) 0.0735(14) Uani 1 1 d . . . . .
H45A H 0.748149 0.280328 0.418579 0.110 Uiso 1 1 calc R . . . .
H45B H 0.776855 0.331558 0.482387 0.110 Uiso 1 1 calc R . . . .
H45C H 0.694107 0.309764 0.452104 0.110 Uiso 1 1 calc R . . . .
O50 O 1.12309(11) 0.47263(11) 0.72792(13) 0.0360(6) Uani 1 1 d . . . . .
C50 C 1.13814(17) 0.44950(16) 0.6728(2) 0.0299(8) Uani 1 1 d . . . . .
N50 N 1.20359(14) 0.43394(14) 0.67570(17) 0.0362(7) Uani 1 1 d . . . . .
C51 C 1.26986(18) 0.45211(17) 0.7308(2) 0.0367(9) Uani 1 1 d . . . . .
S50 S 1.28751(5) 0.52265(5) 0.77484(6) 0.0427(2) Uani 1 1 d . . . . .
N51 N 1.32548(15) 0.41470(17) 0.7444(2) 0.0544(10) Uani 1 1 d . . . . .
C54 C 1.3108(2) 0.3560(2) 0.7061(3) 0.0610(13) Uani 1 1 d . . . . .
H54A H 1.357055 0.340044 0.707182 0.073 Uiso 1 1 calc R . . . .
H54B H 1.276565 0.360463 0.649891 0.073 Uiso 1 1 calc R . . . .
C55 C 1.2781(3) 0.3122(2) 0.7463(4) 0.0890(17) Uani 1 1 d . . . . .
H55A H 1.269858 0.274860 0.718427 0.133 Uiso 1 1 calc R . . . .
H55B H 1.312164 0.306715 0.801597 0.133 Uiso 1 1 calc R . . . .
H55C H 1.231609 0.327150 0.744260 0.133 Uiso 1 1 calc R . . . .
N61 N 0.97320(13) 0.45920(12) 0.87118(15) 0.0261(6) Uani 1 1 d . . . . .
C62 C 0.90585(16) 0.44797(15) 0.8699(2) 0.0281(8) Uani 1 1 d . . . . .
C63 C 0.89600(18) 0.42581(17) 0.9368(2) 0.0358(9) Uani 1 1 d . . . . .
H63 H 0.848403 0.419476 0.934557 0.043 Uiso 1 1 calc R . . . .
C64 C 0.95727(18) 0.41363(17) 1.0053(2) 0.0384(9) Uani 1 1 d . . . . .
H64 H 0.951941 0.399725 1.051022 0.046 Uiso 1 1 calc R . . . .
C65 C 1.02776(18) 0.42205(16) 1.0066(2) 0.0355(8) Uani 1 1 d . . . . .
H65 H 1.070271 0.412395 1.052173 0.043 Uiso 1 1 calc R . . . .
C66 C 1.03320(17) 0.44529(15) 0.9382(2) 0.0293(8) Uani 1 1 d . . . . .
O70 O 0.85094(10) 0.49416(11) 0.74156(13) 0.0332(6) Uani 1 1 d . . . . .
C70 C 0.84068(16) 0.45889(16) 0.7903(2) 0.0304(8) Uani 1 1 d . . . . .
N70 N 0.77900(13) 0.43170(13) 0.78396(17) 0.0329(7) Uani 1 1 d . . . . .
C71 C 0.71874(16) 0.42250(15) 0.7157(2) 0.0316(8) Uani 1 1 d . . . . .
S70 S 0.71708(5) 0.41815(5) 0.61858(6) 0.0423(2) Uani 1 1 d . . . . .
N71 N 0.65695(14) 0.40852(14) 0.72558(19) 0.0401(8) Uani 1 1 d . . . . .
C74 C 0.65901(19) 0.40235(19) 0.8079(2) 0.0465(10) Uani 1 1 d . . . . .
H74A H 0.609088 0.407434 0.805535 0.056 Uiso 1 1 calc R . . . .
H74B H 0.690251 0.433315 0.842301 0.056 Uiso 1 1 calc R . . . .
C75 C 0.6886(2) 0.3430(2) 0.8442(3) 0.0562(11) Uani 1 1 d . . . . .
H75A H 0.689081 0.340672 0.897337 0.084 Uiso 1 1 calc R . . . .
H75B H 0.657229 0.312306 0.810838 0.084 Uiso 1 1 calc R . . . .
H75C H 0.738337 0.338170 0.847579 0.084 Uiso 1 1 calc R . . . .
C72 C 0.58445(18) 0.39605(19) 0.6573(2) 0.0497(11) Uani 1 1 d . . . . .
H72A H 0.557396 0.366455 0.673582 0.060 Uiso 1 1 calc R . . . .
H72B H 0.593091 0.380345 0.611990 0.060 Uiso 1 1 calc R . . . .
C73 C 0.5387(2) 0.4520(2) 0.6321(4) 0.0880(18) Uani 1 1 d . . . . .
H73A H 0.492020 0.443430 0.587926 0.132 Uiso 1 1 calc R . . . .
H73B H 0.529710 0.467206 0.676804 0.132 Uiso 1 1 calc R . . . .
H73C H 0.565332 0.481067 0.615338 0.132 Uiso 1 1 calc R . . . .
O80 O 1.10801(10) 0.48906(11) 0.87932(13) 0.0326(5) Uani 1 1 d . . . . .
C80 C 1.10803(16) 0.45584(16) 0.9351(2) 0.0297(8) Uani 1 1 d . . . . .
N80 N 1.16469(14) 0.43089(14) 0.99458(17) 0.0345(7) Uani 1 1 d . . . . .
C81 C 1.23397(16) 0.42304(15) 0.9978(2) 0.0318(8) Uani 1 1 d . . . . .
S80 S 1.25454(5) 0.41368(4) 0.91312(6) 0.0397(2) Uani 1 1 d . . . . .
N81 N 1.28756(14) 0.41611(14) 1.07093(18) 0.0380(7) Uani 1 1 d . . . . .
C82 C 1.36502(17) 0.40113(19) 1.0864(2) 0.0493(11) Uani 1 1 d . . . . .
H82A H 1.366065 0.381766 1.039034 0.059 Uiso 1 1 calc R . . . .
H82B H 1.384079 0.373302 1.131032 0.059 Uiso 1 1 calc R . . . .
C83 C 1.4150(2) 0.4547(2) 1.1063(4) 0.0834(17) Uani 1 1 d . . . . .
H83A H 1.464783 0.442707 1.115834 0.125 Uiso 1 1 calc R . . . .
H83B H 1.397019 0.482078 1.061813 0.125 Uiso 1 1 calc R . . . .
H83C H 1.415032 0.473614 1.153805 0.125 Uiso 1 1 calc R . . . .
C84 C 1.2698(2) 0.41817(19) 1.1427(2) 0.0450(10) Uani 1 1 d . . . . .
H84A H 1.231289 0.447568 1.134406 0.054 Uiso 1 1 calc R . . . .
H84B H 1.313802 0.430002 1.189519 0.054 Uiso 1 1 calc R . . . .
C85 C 1.2433(2) 0.3583(2) 1.1586(3) 0.0643(12) Uani 1 1 d . . . . .
H85A H 1.232143 0.360855 1.205431 0.096 Uiso 1 1 calc R . . . .
H85B H 1.199264 0.346854 1.112655 0.096 Uiso 1 1 calc R . . . .
H85C H 1.281673 0.329311 1.167698 0.096 Uiso 1 1 calc R . . . .
F1 F 1.5096(8) 0.7993(5) 0.7585(11) 0.155(8) Uani 0.5 1 d D . P A 1
C52A C 1.4048(4) 0.4347(4) 0.7889(5) 0.052(2) Uani 0.661(9) 1 d . . P B 1
H52A H 1.406083 0.477419 0.796003 0.063 Uiso 0.661(9) 1 calc R . P B 1
H52B H 1.433223 0.425018 0.757511 0.063 Uiso 0.661(9) 1 calc R . P B 1
C53A C 1.4395(5) 0.4049(4) 0.8706(5) 0.086(3) Uani 0.661(9) 1 d . . P B 1
H53A H 1.490059 0.418057 0.898351 0.129 Uiso 0.661(9) 1 calc R . P B 1
H53B H 1.411661 0.414947 0.901876 0.129 Uiso 0.661(9) 1 calc R . P B 1
H53C H 1.438750 0.362645 0.863457 0.129 Uiso 0.661(9) 1 calc R . P B 1
C52B C 1.3978(9) 0.4108(8) 0.8254(14) 0.060(5) Uani 0.339(9) 1 d . . P B 2
H52C H 1.394742 0.436056 0.867357 0.073 Uiso 0.339(9) 1 calc R . P B 2
H52D H 1.408843 0.370414 0.845176 0.073 Uiso 0.339(9) 1 calc R . P B 2
C53B C 1.4498(11) 0.4326(7) 0.7957(11) 0.076(5) Uani 0.339(9) 1 d . . P B 2
H53D H 1.498680 0.433217 0.838697 0.114 Uiso 0.339(9) 1 calc R . P B 2
H53E H 1.449822 0.407150 0.753160 0.114 Uiso 0.339(9) 1 calc R . P B 2
H53F H 1.435892 0.471996 0.775072 0.114 Uiso 0.339(9) 1 calc R . P B 2
F3 F 1.4603(8) 0.7407(7) 0.6697(6) 0.124(6) Uani 0.5 1 d D . P A 1
F4 F 1.4373(5) 0.7441(5) 0.7848(9) 0.105(4) Uani 0.5 1 d D . P A 1
F5 F 1.5542(6) 0.7299(5) 0.8563(6) 0.109(4) Uani 0.5 1 d D . P A 1
F6 F 1.5758(7) 0.7233(6) 0.7488(11) 0.185(8) Uani 0.5 1 d D . P A 1
F2 F 1.5010(8) 0.6668(6) 0.7709(11) 0.113(6) Uani 0.5 1 d D . P A 1
PA P 1.50964(6) 0.73624(6) 0.76017(9) 0.0597(3) Uani 1 1 d . . . . .
F5A F 1.4669(11) 0.7364(10) 0.8028(15) 0.276(12) Uani 0.5 1 d D . P A 2
F6A F 1.5163(10) 0.6705(6) 0.7470(11) 0.158(9) Uani 0.5 1 d D . P A 2
F3A F 1.5616(7) 0.7489(5) 0.7074(7) 0.130(4) Uani 0.5 1 d D . P A 2
F2A F 1.4371(6) 0.7335(7) 0.6850(9) 0.149(8) Uani 0.5 1 d D . P A 2
F4A F 1.5123(7) 0.8111(5) 0.7638(10) 0.099(5) Uani 0.5 1 d D . P A 2
F1A F 1.5874(5) 0.7415(4) 0.8304(6) 0.092(3) Uani 0.5 1 d D . P A 2
C1_1 C 0.9107(5) 0.2503(4) 0.8906(7) 0.124(4) Uani 0.661(9) 1 d D U P B 1
H1A_1 H 0.874448 0.274608 0.899294 0.186 Uiso 0.661(9) 1 calc GR . P B 1
H1B_1 H 0.947734 0.237636 0.941775 0.186 Uiso 0.661(9) 1 calc GR . P B 1
H1C_1 H 0.886458 0.216196 0.859143 0.186 Uiso 0.661(9) 1 calc GR . P B 1
C2_1 C 0.9499(6) 0.2879(4) 0.8430(7) 0.087(3) Uani 0.661(9) 1 d D U P B 1
C3_1 C 0.9060(7) 0.3189(8) 0.7697(8) 0.082(4) Uani 0.661(9) 1 d D U P B 1
H3_1 H 0.854321 0.316855 0.749691 0.099 Uiso 0.661(9) 1 calc R . P B 1
C4_1 C 0.9378(7) 0.3512(7) 0.7287(8) 0.071(4) Uani 0.661(9) 1 d D U P B 1
H4_1 H 0.908777 0.369592 0.680036 0.086 Uiso 0.661(9) 1 calc R . P B 1
C5_1 C 1.0162(8) 0.3558(8) 0.7623(10) 0.079(5) Uani 0.661(9) 1 d D U P B 1
H5_1 H 1.038242 0.381560 0.738294 0.095 Uiso 0.661(9) 1 calc R . P B 1
C6_1 C 1.0618(7) 0.3240(9) 0.8292(10) 0.081(4) Uani 0.661(9) 1 d D U P B 1
H6_1 H 1.113303 0.324325 0.846153 0.097 Uiso 0.661(9) 1 calc R . P B 1
C7_1 C 1.0277(7) 0.2907(7) 0.8715(7) 0.095(4) Uani 0.661(9) 1 d D U P B 1
H7_1 H 1.057171 0.270466 0.918407 0.115 Uiso 0.661(9) 1 calc R . P B 1
C1_2 C 1.0404(10) 0.2560(7) 0.9578(12) 0.116(7) Uani 0.339(9) 1 d D U P B 2
H1A_2 H 0.998778 0.237505 0.963588 0.173 Uiso 0.339(9) 1 calc GR . P B 2
H1B_2 H 1.064044 0.283126 1.001685 0.173 Uiso 0.339(9) 1 calc GR . P B 2
H1C_2 H 1.075475 0.226181 0.958341 0.173 Uiso 0.339(9) 1 calc GR . P B 2
C2_2 C 1.0117(14) 0.2914(7) 0.8739(12) 0.116(9) Uani 0.339(9) 1 d D U P B 2
C3_2 C 0.9361(13) 0.2942(13) 0.8213(16) 0.167(16) Uani 0.339(9) 1 d D U P B 2
H3_2 H 0.901058 0.274574 0.834846 0.200 Uiso 0.339(9) 1 calc R . P B 2
C4_2 C 0.9120(11) 0.3267(15) 0.7470(16) 0.090(8) Uani 0.339(9) 1 d D U P B 2
H4_2 H 0.862094 0.327796 0.711171 0.109 Uiso 0.339(9) 1 calc R . P B 2
C5_2 C 0.9657(11) 0.3562(12) 0.7312(14) 0.053(6) Uani 0.339(9) 1 d D U P B 2
H5_2 H 0.950902 0.380899 0.686250 0.063 Uiso 0.339(9) 1 calc R . P B 2
C6_2 C 1.0429(11) 0.3506(15) 0.7804(17) 0.055(5) Uani 0.339(9) 1 d D U P B 2
H6_2 H 1.077874 0.367220 0.764090 0.066 Uiso 0.339(9) 1 calc R . P B 2
C7_2 C 1.0661(13) 0.3200(17) 0.8532(17) 0.076(7) Uani 0.339(9) 1 d D U P B 2
H7_2 H 1.116309 0.318324 0.887832 0.091 Uiso 0.339(9) 1 calc R . P 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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O10 In1 S10 88.39(6) . . ?
O10 In1 S40 101.78(6) . . ?
O10 In1 S70 162.81(6) . . ?
O40 In1 O10 81.91(8) . . ?
O40 In1 S10 168.18(7) . . ?
O40 In1 S40 85.32(6) . . ?
O40 In1 O70 85.66(8) . . ?
O40 In1 S70 94.96(7) . . ?
S40 In1 S10 90.11(3) . . ?
O70 In1 O10 79.21(8) . . ?
O70 In1 S10 99.20(6) . . ?
O70 In1 S40 170.68(6) . . ?
O70 In1 S70 83.71(6) . . ?
S70 In1 S10 96.28(3) . . ?
S70 In1 S40 94.77(3) . . ?
O20 In2 S20 87.53(6) . . ?
O20 In2 S50 100.71(6) . . ?
O20 In2 S80 163.94(6) . . ?
S20 In2 S80 94.11(3) . . ?
O50 In2 O20 81.14(9) . . ?
O50 In2 S20 168.65(7) . . ?
O50 In2 S50 84.79(6) . . ?
O50 In2 S80 96.97(7) . . ?
S50 In2 S20 96.72(3) . . ?
S50 In2 S80 94.97(3) . . ?
O80 In2 O20 79.98(8) . . ?
O80 In2 S20 95.68(6) . . ?
O80 In2 O50 83.08(8) . . ?
O80 In2 S50 167.59(7) . . ?
O80 In2 S80 83.96(6) . . ?
HB N HC 104.6 . . ?
HB N HD 109.6 . . ?
HB N HA 122.1 . . ?
HC N HD 109.3 . . ?
HC N HA 99.2 . . ?
HD N HA 111(3) . . ?
C02 N01 C06 117.8(3) . . ?
N01 C02 C03 122.7(3) . . ?
N01 C02 C10 117.5(3) . . ?
C03 C02 C10 119.8(3) . . ?
C02 C03 H03 120.6 . . ?
C04 C03 C02 118.7(3) . . ?
C04 C03 H03 120.6 . . ?
C03 C04 H04 120.3 . . ?
C03 C04 C05 119.3(4) . . ?
C05 C04 H04 120.3 . . ?
C04 C05 H05 120.5 . . ?
C04 C05 C06 118.9(3) . . ?
C06 C05 H05 120.5 . . ?
N01 C06 C05 122.5(3) . . ?
N01 C06 C20 117.4(3) . . ?
C05 C06 C20 120.0(3) . . ?
C10 O10 In1 125.42(19) . . ?
O10 C10 C02 118.7(3) . . ?
O10 C10 N10 126.9(3) . . ?
N10 C10 C02 114.3(3) . . ?
C10 N10 C11 124.9(3) . . ?
N10 C11 S10 122.4(3) . . ?
N11 C11 N10 116.6(3) . . ?
N11 C11 S10 120.5(2) . . ?
C11 S10 In1 96.64(11) . . ?
C11 N11 C12 123.4(3) . . ?
C11 N11 C14 120.1(3) . . ?
C14 N11 C12 116.5(3) . . ?
N11 C12 H12A 109.3 . . ?
N11 C12 H12B 109.3 . . ?
N11 C12 C13 111.4(4) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N11 C14 H14A 109.0 . . ?
N11 C14 H14B 109.0 . . ?
N11 C14 C15 112.8(4) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 O20 In2 126.2(2) . . ?
O20 C20 C06 118.0(3) . . ?
O20 C20 N20 128.2(3) . . ?
N20 C20 C06 113.8(3) . . ?
C20 N20 C21 125.5(3) . . ?
N20 C21 S20 123.3(3) . . ?
N21 C21 N20 116.0(3) . . ?
N21 C21 S20 120.1(3) . . ?
C21 S20 In2 98.63(12) . . ?
C21 N21 C22 123.1(3) . . ?
C21 N21 C24 119.7(3) . . ?
C24 N21 C22 117.2(3) . . ?
N21 C22 H22A 109.0 . . ?
N21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 N21 112.8(4) . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N21 C24 H24A 109.2 . . ?
N21 C24 H24B 109.2 . . ?
N21 C24 C25 112.2(4) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 N31 C36 117.5(3) . . ?
N31 C32 C33 122.9(3) . . ?
N31 C32 C40 115.8(3) . . ?
C33 C32 C40 121.2(3) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.7(3) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.1(3) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.7(3) . . ?
C36 C35 H35 120.7 . . ?
N31 C36 C35 123.1(3) . . ?
N31 C36 C50 115.5(3) . . ?
C35 C36 C50 121.4(3) . . ?
C40 O40 In1 129.85(19) . . ?
O40 C40 C32 116.2(3) . . ?
O40 C40 N40 128.8(3) . . ?
N40 C40 C32 114.8(3) . . ?
C40 N40 C41 126.0(3) . . ?
N40 C41 S40 123.7(3) . . ?
N41 C41 N40 115.8(3) . . ?
N41 C41 S40 120.2(3) . . ?
C41 S40 In1 96.23(11) . . ?
C41 N41 C42 123.2(3) . . ?
C41 N41 C44 120.2(3) . . ?
C44 N41 C42 116.5(3) . . ?
N41 C42 H42A 109.0 . . ?
N41 C42 H42B 109.0 . . ?
N41 C42 C43 112.9(3) . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N41 C44 H44A 109.0 . . ?
N41 C44 H44B 109.0 . . ?
N41 C44 C45 113.0(4) . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
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 . . ?
C50 O50 In2 129.26(19) . . ?
O50 C50 C36 116.9(3) . . ?
O50 C50 N50 128.2(3) . . ?
N50 C50 C36 114.9(3) . . ?
C50 N50 C51 125.9(3) . . ?
N50 C51 S50 124.7(3) . . ?
N51 C51 N50 115.0(3) . . ?
N51 C51 S50 120.0(3) . . ?
C51 S50 In2 94.63(11) . . ?
C51 N51 C54 119.9(3) . . ?
C51 N51 C52A 120.4(5) . . ?
C51 N51 C52B 124.9(7) . . ?
C54 N51 C52A 119.1(4) . . ?
C54 N51 C52B 108.7(7) . . ?
N51 C54 H54A 108.8 . . ?
N51 C54 H54B 108.8 . . ?
N51 C54 C55 113.7(4) . . ?
H54A C54 H54B 107.7 . . ?
C55 C54 H54A 108.8 . . ?
C55 C54 H54B 108.8 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C62 N61 C66 118.1(3) . . ?
N61 C62 C63 122.5(3) . . ?
N61 C62 C70 115.8(3) . . ?
C63 C62 C70 121.7(3) . . ?
C62 C63 H63 120.6 . . ?
C64 C63 C62 118.8(3) . . ?
C64 C63 H63 120.6 . . ?
C63 C64 H64 120.2 . . ?
C63 C64 C65 119.6(3) . . ?
C65 C64 H64 120.2 . . ?
C64 C65 H65 120.9 . . ?
C64 C65 C66 118.3(3) . . ?
C66 C65 H65 120.9 . . ?
N61 C66 C65 122.6(3) . . ?
N61 C66 C80 116.1(3) . . ?
C65 C66 C80 121.4(3) . . ?
C70 O70 In1 131.4(2) . . ?
O70 C70 C62 117.1(3) . . ?
O70 C70 N70 129.2(3) . . ?
N70 C70 C62 113.5(3) . . ?
C70 N70 C71 126.1(3) . . ?
N70 C71 S70 125.9(2) . . ?
N71 C71 N70 115.2(3) . . ?
N71 C71 S70 118.3(2) . . ?
C71 S70 In1 100.40(12) . . ?
C71 N71 C74 120.1(3) . . ?
C71 N71 C72 123.4(3) . . ?
C74 N71 C72 116.4(3) . . ?
N71 C74 H74A 109.2 . . ?
N71 C74 H74B 109.2 . . ?
N71 C74 C75 111.8(3) . . ?
H74A C74 H74B 107.9 . . ?
C75 C74 H74A 109.2 . . ?
C75 C74 H74B 109.2 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N71 C72 H72A 109.6 . . ?
N71 C72 H72B 109.6 . . ?
N71 C72 C73 110.2(3) . . ?
H72A C72 H72B 108.1 . . ?
C73 C72 H72A 109.6 . . ?
C73 C72 H72B 109.6 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C80 O80 In2 129.90(19) . . ?
O80 C80 C66 116.1(3) . . ?
O80 C80 N80 129.4(3) . . ?
N80 C80 C66 114.3(3) . . ?
C80 N80 C81 126.3(3) . . ?
N80 C81 S80 124.4(2) . . ?
N81 C81 N80 115.9(3) . . ?
N81 C81 S80 119.3(2) . . ?
C81 S80 In2 97.19(12) . . ?
C81 N81 C82 124.0(3) . . ?
C81 N81 C84 120.0(3) . . ?
C82 N81 C84 115.8(3) . . ?
N81 C82 H82A 109.1 . . ?
N81 C82 H82B 109.1 . . ?
N81 C82 C83 112.6(3) . . ?
H82A C82 H82B 107.8 . . ?
C83 C82 H82A 109.1 . . ?
C83 C82 H82B 109.1 . . ?
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 . . ?
N81 C84 H84A 109.4 . . ?
N81 C84 H84B 109.4 . . ?
N81 C84 C85 111.1(3) . . ?
H84A C84 H84B 108.0 . . ?
C85 C84 H84A 109.4 . . ?
C85 C84 H84B 109.4 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N51 C52A H52A 109.6 . . ?
N51 C52A H52B 109.6 . . ?
N51 C52A C53A 110.4(8) . . ?
H52A C52A H52B 108.1 . . ?
C53A C52A H52A 109.6 . . ?
C53A C52A H52B 109.6 . . ?
C52A C53A H53A 109.5 . . ?
C52A C53A H53B 109.5 . . ?
C52A C53A H53C 109.5 . . ?
H53A C53A H53B 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
N51 C52B H52C 112.1 . . ?
N51 C52B H52D 112.1 . . ?
H52C C52B H52D 109.8 . . ?
C53B C52B N51 98.1(18) . . ?
C53B C52B H52C 112.1 . . ?
C53B C52B H52D 112.1 . . ?
C52B C53B H53D 109.5 . . ?
C52B C53B H53E 109.5 . . ?
C52B C53B H53F 109.5 . . ?
H53D C53B H53E 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
F1 PA F3 85.3(9) . . ?
F1 PA F4 84.6(7) . . ?
F1 PA F5 96.1(8) . . ?
F1 PA F6 101.1(7) . . ?
F1 PA F2 169.9(9) . . ?
F3 PA F4 92.4(7) . . ?
F3 PA F5 174.5(7) . . ?
F3 PA F2 98.2(8) . . ?
F5 PA F4 82.4(6) . . ?
F6 PA F3 94.3(9) . . ?
F6 PA F4 171.5(7) . . ?
F6 PA F5 90.6(7) . . ?
F6 PA F2 88.1(7) . . ?
F2 PA F4 85.8(6) . . ?
F2 PA F5 79.6(7) . . ?
F5A PA F6A 101.9(12) . . ?
F5A PA F3A 170.1(10) . . ?
F5A PA F2A 86.5(10) . . ?
F5A PA F4A 89.5(10) . . ?
F5A PA F1A 99.5(11) . . ?
F6A PA F3A 88.0(9) . . ?
F6A PA F2A 85.9(8) . . ?
F6A PA F4A 168.6(10) . . ?
F6A PA F1A 94.9(7) . . ?
F3A PA F4A 80.6(5) . . ?
F2A PA F3A 93.6(8) . . ?
F2A PA F4A 94.5(8) . . ?
F2A PA F1A 173.7(8) . . ?
F1A PA F3A 80.2(5) . . ?
F1A PA F4A 83.5(6) . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
C3_1 C2_1 C1_1 120.9(9) . . ?
C7_1 C2_1 C1_1 120.9(10) . . ?
C7_1 C2_1 C3_1 118.2(9) . . ?
C2_1 C3_1 H3_1 119.0 . . ?
C4_1 C3_1 C2_1 122.0(10) . . ?
C4_1 C3_1 H3_1 119.0 . . ?
C3_1 C4_1 H4_1 121.1 . . ?
C3_1 C4_1 C5_1 117.8(10) . . ?
C5_1 C4_1 H4_1 121.1 . . ?
C4_1 C5_1 H5_1 118.5 . . ?
C6_1 C5_1 C4_1 123.0(10) . . ?
C6_1 C5_1 H5_1 118.5 . . ?
C5_1 C6_1 H6_1 121.0 . . ?
C5_1 C6_1 C7_1 118.0(10) . . ?
C7_1 C6_1 H6_1 121.0 . . ?
C2_1 C7_1 C6_1 120.5(10) . . ?
C2_1 C7_1 H7_1 119.7 . . ?
C6_1 C7_1 H7_1 119.7 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
C3_2 C2_2 C1_2 122.2(16) . . ?
C3_2 C2_2 C7_2 120.1(14) . . ?
C7_2 C2_2 C1_2 117.6(16) . . ?
C2_2 C3_2 H3_2 119.5 . . ?
C2_2 C3_2 C4_2 121.0(15) . . ?
C4_2 C3_2 H3_2 119.5 . . ?
C3_2 C4_2 H4_2 121.5 . . ?
C5_2 C4_2 C3_2 117.1(15) . . ?
C5_2 C4_2 H4_2 121.5 . . ?
C4_2 C5_2 H5_2 118.6 . . ?
C4_2 C5_2 C6_2 122.8(14) . . ?
C6_2 C5_2 H5_2 118.6 . . ?
C5_2 C6_2 H6_2 120.2 . . ?
C7_2 C6_2 C5_2 119.7(15) . . ?
C7_2 C6_2 H6_2 120.2 . . ?
C2_2 C7_2 H7_2 120.5 . . ?
C6_2 C7_2 C2_2 118.9(15) . . ?
C6_2 C7_2 H7_2 120.5 . . ?
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
In1 O10 2.209(2) . ?
In1 S10 2.5520(9) . ?
In1 O40 2.186(2) . ?
In1 S40 2.5443(9) . ?
In1 O70 2.196(2) . ?
In1 S70 2.5399(10) . ?
In2 O20 2.213(2) . ?
In2 S20 2.5363(10) . ?
In2 O50 2.186(2) . ?
In2 S50 2.5321(8) . ?
In2 O80 2.184(2) . ?
In2 S80 2.5515(10) . ?
N HB 0.8499 . ?
N HC 0.8500 . ?
N HD 0.97(4) . ?
N HA 0.80(4) . ?
N01 C02 1.340(4) . ?
N01 C06 1.350(4) . ?
C02 C03 1.389(5) . ?
C02 C10 1.511(5) . ?
C03 H03 0.9300 . ?
C03 C04 1.374(5) . ?
C04 H04 0.9300 . ?
C04 C05 1.380(5) . ?
C05 H05 0.9300 . ?
C05 C06 1.381(5) . ?
C06 C20 1.519(4) . ?
O10 C10 1.275(4) . ?
C10 N10 1.312(4) . ?
N10 C11 1.351(4) . ?
C11 S10 1.742(4) . ?
C11 N11 1.321(4) . ?
N11 C12 1.474(4) . ?
N11 C14 1.473(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.506(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.496(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
O20 C20 1.271(4) . ?
C20 N20 1.313(4) . ?
N20 C21 1.352(4) . ?
C21 S20 1.738(4) . ?
C21 N21 1.334(4) . ?
N21 C22 1.489(5) . ?
N21 C24 1.475(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.471(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.502(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
N31 C32 1.344(4) . ?
N31 C36 1.351(4) . ?
C32 C33 1.390(5) . ?
C32 C40 1.518(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.381(5) . ?
C36 C50 1.507(5) . ?
O40 C40 1.273(4) . ?
C40 N40 1.298(4) . ?
N40 C41 1.357(4) . ?
C41 S40 1.746(4) . ?
C41 N41 1.322(4) . ?
N41 C42 1.484(4) . ?
N41 C44 1.474(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.490(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.508(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
O50 C50 1.264(4) . ?
C50 N50 1.312(4) . ?
N50 C51 1.342(4) . ?
C51 S50 1.750(4) . ?
C51 N51 1.321(4) . ?
N51 C54 1.466(5) . ?
N51 C52A 1.503(8) . ?
N51 C52B 1.58(2) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.516(7) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
N61 C62 1.337(4) . ?
N61 C66 1.341(4) . ?
C62 C63 1.394(5) . ?
C62 C70 1.509(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.360(5) . ?
C64 H64 0.9300 . ?
C64 C65 1.387(4) . ?
C65 H65 0.9300 . ?
C65 C66 1.389(5) . ?
C66 C80 1.512(4) . ?
O70 C70 1.263(4) . ?
C70 N70 1.320(4) . ?
N70 C71 1.335(4) . ?
C71 S70 1.749(4) . ?
C71 N71 1.333(4) . ?
N71 C74 1.482(5) . ?
N71 C72 1.484(4) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.499(6) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.508(6) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
O80 C80 1.257(4) . ?
C80 N80 1.320(4) . ?
N80 C81 1.349(4) . ?
C81 S80 1.750(4) . ?
C81 N81 1.324(4) . ?
N81 C82 1.469(4) . ?
N81 C84 1.477(4) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C83 1.505(6) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C85 1.515(6) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
F1 PA 1.422(12) . ?
C52A H52A 0.9700 . ?
C52A H52B 0.9700 . ?
C52A C53A 1.512(12) . ?
C53A H53A 0.9600 . ?
C53A H53B 0.9600 . ?
C53A H53C 0.9600 . ?
C52B H52C 0.9700 . ?
C52B H52D 0.9700 . ?
C52B C53B 1.42(2) . ?
C53B H53D 0.9600 . ?
C53B H53E 0.9600 . ?
C53B H53F 0.9600 . ?
F3 PA 1.531(10) . ?
F4 PA 1.661(9) . ?
F5 PA 1.605(9) . ?
F6 PA 1.426(8) . ?
F2 PA 1.595(13) . ?
PA F5A 1.352(15) . ?
PA F6A 1.514(13) . ?
PA F3A 1.681(9) . ?
PA F2A 1.521(10) . ?
PA F4A 1.690(11) . ?
PA F1A 1.545(8) . ?
C1_1 H1A_1 0.9600 . ?
C1_1 H1B_1 0.9600 . ?
C1_1 H1C_1 0.9600 . ?
C1_1 C2_1 1.610(13) . ?
C2_1 C3_1 1.437(11) . ?
C2_1 C7_1 1.401(10) . ?
C3_1 H3_1 0.9300 . ?
C3_1 C4_1 1.358(10) . ?
C4_1 H4_1 0.9300 . ?
C4_1 C5_1 1.412(10) . ?
C5_1 H5_1 0.9300 . ?
C5_1 C6_1 1.380(10) . ?
C6_1 H6_1 0.9300 . ?
C6_1 C7_1 1.419(10) . ?
C7_1 H7_1 0.9300 . ?
C1_2 H1A_2 0.9600 . ?
C1_2 H1B_2 0.9600 . ?
C1_2 H1C_2 0.9600 . ?
C1_2 C2_2 1.602(18) . ?
C2_2 C3_2 1.402(13) . ?
C2_2 C7_2 1.421(13) . ?
C3_2 H3_2 0.9300 . ?
C3_2 C4_2 1.433(13) . ?
C4_2 H4_2 0.9300 . ?
C4_2 C5_2 1.373(12) . ?
C5_2 H5_2 0.9300 . ?
C5_2 C6_2 1.417(12) . ?
C6_2 H6_2 0.9300 . ?
C6_2 C7_2 1.390(13) . ?
C7_2 H7_2 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N HB N61 0.85 2.26 3.005(4) 146.4 . yes
N HB O70 0.85 2.46 2.867(3) 110.3 . yes
N HC N31 0.85 2.18 3.002(4) 164.1 . yes
N HC O50 0.85 2.25 2.784(3) 121.4 . yes
N HD O10 0.97(4) 1.92(4) 2.891(4) 173(3) . yes
N HA N01 0.80(4) 2.50(4) 2.915(4) 114(3) . yes
N HA O20 0.80(4) 2.15(4) 2.945(3) 172(4) . yes
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 O10 C10 C02 141.0(2) . . . . ?
In1 O10 C10 N10 -41.8(5) . . . . ?
In1 O40 C40 C32 168.2(2) . . . . ?
In1 O40 C40 N40 -16.2(6) . . . . ?
In1 O70 C70 C62 169.4(2) . . . . ?
In1 O70 C70 N70 -14.6(5) . . . . ?
In2 O20 C20 C06 -142.7(2) . . . . ?
In2 O20 C20 N20 39.4(5) . . . . ?
In2 O50 C50 C36 -171.5(2) . . . . ?
In2 O50 C50 N50 12.0(5) . . . . ?
In2 O80 C80 C66 -173.8(2) . . . . ?
In2 O80 C80 N80 10.2(6) . . . . ?
N01 C02 C03 C04 1.5(6) . . . . ?
N01 C02 C10 O10 7.7(5) . . . . ?
N01 C02 C10 N10 -169.9(3) . . . . ?
N01 C06 C20 O20 -4.1(5) . . . . ?
N01 C06 C20 N20 174.0(3) . . . . ?
C02 N01 C06 C05 -0.1(5) . . . . ?
C02 N01 C06 C20 176.2(3) . . . . ?
C02 C03 C04 C05 -0.2(6) . . . . ?
C02 C10 N10 C11 -172.1(3) . . . . ?
C03 C02 C10 O10 -170.8(3) . . . . ?
C03 C02 C10 N10 11.7(5) . . . . ?
C03 C04 C05 C06 -1.1(6) . . . . ?
C04 C05 C06 N01 1.3(6) . . . . ?
C04 C05 C06 C20 -174.9(3) . . . . ?
C05 C06 C20 O20 172.2(3) . . . . ?
C05 C06 C20 N20 -9.6(5) . . . . ?
C06 N01 C02 C03 -1.3(5) . . . . ?
C06 N01 C02 C10 -179.7(3) . . . . ?
C06 C20 N20 C21 164.6(3) . . . . ?
O10 C10 N10 C11 10.6(6) . . . . ?
C10 C02 C03 C04 179.9(3) . . . . ?
C10 N10 C11 S10 55.6(4) . . . . ?
C10 N10 C11 N11 -132.5(4) . . . . ?
N10 C11 S10 In1 -62.8(3) . . . . ?
N10 C11 N11 C12 -177.4(3) . . . . ?
N10 C11 N11 C14 4.8(5) . . . . ?
C11 N11 C12 C13 98.7(5) . . . . ?
C11 N11 C14 C15 84.7(5) . . . . ?
S10 C11 N11 C12 -5.3(5) . . . . ?
S10 C11 N11 C14 176.9(3) . . . . ?
N11 C11 S10 In1 125.5(3) . . . . ?
C12 N11 C14 C15 -93.2(4) . . . . ?
C14 N11 C12 C13 -83.5(5) . . . . ?
O20 C20 N20 C21 -17.5(6) . . . . ?
C20 N20 C21 S20 -45.1(5) . . . . ?
C20 N20 C21 N21 143.9(4) . . . . ?
N20 C21 S20 In2 59.7(3) . . . . ?
N20 C21 N21 C22 172.7(3) . . . . ?
N20 C21 N21 C24 -7.9(5) . . . . ?
C21 N21 C22 C23 95.9(5) . . . . ?
C21 N21 C24 C25 -80.1(5) . . . . ?
S20 C21 N21 C22 1.3(5) . . . . ?
S20 C21 N21 C24 -179.2(3) . . . . ?
N21 C21 S20 In2 -129.7(3) . . . . ?
C22 N21 C24 C25 99.4(4) . . . . ?
C24 N21 C22 C23 -83.5(5) . . . . ?
N31 C32 C33 C34 -0.3(6) . . . . ?
N31 C32 C40 O40 -1.6(5) . . . . ?
N31 C32 C40 N40 -177.9(3) . . . . ?
N31 C36 C50 O50 -1.4(5) . . . . ?
N31 C36 C50 N50 175.5(3) . . . . ?
C32 N31 C36 C35 0.2(5) . . . . ?
C32 N31 C36 C50 177.1(3) . . . . ?
C32 C33 C34 C35 1.0(6) . . . . ?
C32 C40 N40 C41 -170.9(3) . . . . ?
C33 C32 C40 O40 -179.5(3) . . . . ?
C33 C32 C40 N40 4.2(5) . . . . ?
C33 C34 C35 C36 -1.0(6) . . . . ?
C34 C35 C36 N31 0.4(6) . . . . ?
C34 C35 C36 C50 -176.3(3) . . . . ?
C35 C36 C50 O50 175.5(3) . . . . ?
C35 C36 C50 N50 -7.6(5) . . . . ?
C36 N31 C32 C33 -0.3(5) . . . . ?
C36 N31 C32 C40 -178.2(3) . . . . ?
C36 C50 N50 C51 166.3(3) . . . . ?
O40 C40 N40 C41 13.4(6) . . . . ?
C40 C32 C33 C34 177.5(3) . . . . ?
C40 N40 C41 S40 39.3(5) . . . . ?
C40 N40 C41 N41 -146.6(4) . . . . ?
N40 C41 S40 In1 -62.6(3) . . . . ?
N40 C41 N41 C42 -172.5(3) . . . . ?
N40 C41 N41 C44 3.4(5) . . . . ?
C41 N41 C42 C43 -99.0(5) . . . . ?
C41 N41 C44 C45 77.8(4) . . . . ?
S40 C41 N41 C42 1.9(5) . . . . ?
S40 C41 N41 C44 177.7(3) . . . . ?
N41 C41 S40 In1 123.5(3) . . . . ?
C42 N41 C44 C45 -106.1(4) . . . . ?
C44 N41 C42 C43 85.1(4) . . . . ?
O50 C50 N50 C51 -17.2(6) . . . . ?
C50 N50 C51 S50 -34.5(5) . . . . ?
C50 N50 C51 N51 152.7(4) . . . . ?
N50 C51 S50 In2 63.3(3) . . . . ?
N50 C51 N51 C54 -5.6(5) . . . . ?
N50 C51 N51 C52A 165.6(5) . . . . ?
N50 C51 N51 C52B -154.0(9) . . . . ?
C51 N51 C54 C55 -77.4(5) . . . . ?
C51 N51 C52A C53A 111.8(7) . . . . ?
C51 N51 C52B C53B -111.3(10) . . . . ?
S50 C51 N51 C54 -178.8(3) . . . . ?
S50 C51 N51 C52A -7.6(6) . . . . ?
S50 C51 N51 C52B 32.8(10) . . . . ?
N51 C51 S50 In2 -124.2(3) . . . . ?
C54 N51 C52A C53A -77.0(8) . . . . ?
C54 N51 C52B C53B 97.4(11) . . . . ?
N61 C62 C63 C64 -1.8(6) . . . . ?
N61 C62 C70 O70 -22.2(4) . . . . ?
N61 C62 C70 N70 161.2(3) . . . . ?
N61 C66 C80 O80 16.5(5) . . . . ?
N61 C66 C80 N80 -166.9(3) . . . . ?
C62 N61 C66 C65 -2.6(5) . . . . ?
C62 N61 C66 C80 176.9(3) . . . . ?
C62 C63 C64 C65 -1.6(6) . . . . ?
C62 C70 N70 C71 -164.1(3) . . . . ?
C63 C62 C70 O70 159.8(3) . . . . ?
C63 C62 C70 N70 -16.9(5) . . . . ?
C63 C64 C65 C66 2.7(5) . . . . ?
C64 C65 C66 N61 -0.7(5) . . . . ?
C64 C65 C66 C80 179.9(3) . . . . ?
C65 C66 C80 O80 -164.0(3) . . . . ?
C65 C66 C80 N80 12.6(5) . . . . ?
C66 N61 C62 C63 3.8(5) . . . . ?
C66 N61 C62 C70 -174.2(3) . . . . ?
C66 C80 N80 C81 165.8(3) . . . . ?
O70 C70 N70 C71 19.8(6) . . . . ?
C70 C62 C63 C64 176.1(3) . . . . ?
C70 N70 C71 S70 25.3(5) . . . . ?
C70 N70 C71 N71 -163.1(3) . . . . ?
N70 C71 S70 In1 -53.0(3) . . . . ?
N70 C71 N71 C74 -1.9(5) . . . . ?
N70 C71 N71 C72 -179.4(3) . . . . ?
C71 N71 C74 C75 -80.8(4) . . . . ?
C71 N71 C72 C73 -92.4(5) . . . . ?
S70 C71 N71 C74 170.3(3) . . . . ?
S70 C71 N71 C72 -7.1(5) . . . . ?
N71 C71 S70 In1 135.7(3) . . . . ?
C74 N71 C72 C73 90.0(4) . . . . ?
C72 N71 C74 C75 96.9(4) . . . . ?
O80 C80 N80 C81 -18.2(6) . . . . ?
C80 N80 C81 S80 -29.1(5) . . . . ?
C80 N80 C81 N81 158.0(3) . . . . ?
N80 C81 S80 In2 58.3(3) . . . . ?
N80 C81 N81 C82 173.6(3) . . . . ?
N80 C81 N81 C84 -0.9(5) . . . . ?
C81 N81 C82 C83 97.9(5) . . . . ?
C81 N81 C84 C85 84.3(4) . . . . ?
S80 C81 N81 C82 0.4(5) . . . . ?
S80 C81 N81 C84 -174.2(3) . . . . ?
N81 C81 S80 In2 -129.0(3) . . . . ?
C82 N81 C84 C85 -90.7(4) . . . . ?
C84 N81 C82 C83 -87.3(5) . . . . ?
C52A N51 C54 C55 111.3(6) . . . . ?
C52B N51 C54 C55 75.7(9) . . . . ?
C1_1 C2_1 C3_1 C4_1 179.7(12) . . . . ?
C1_1 C2_1 C7_1 C6_1 -179.9(12) . . . . ?
C2_1 C3_1 C4_1 C5_1 -3(2) . . . . ?
C3_1 C2_1 C7_1 C6_1 0.9(18) . . . . ?
C3_1 C4_1 C5_1 C6_1 8(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 -8(3) . . . . ?
C5_1 C6_1 C7_1 C2_1 3(2) . . . . ?
C7_1 C2_1 C3_1 C4_1 -1.2(18) . . . . ?
C1_2 C2_2 C3_2 C4_2 179.3(19) . . . . ?
C1_2 C2_2 C7_2 C6_2 179(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 -2(4) . . . . ?
C3_2 C2_2 C7_2 C6_2 0(4) . . . . ?
C3_2 C4_2 C5_2 C6_2 7(4) . . . . ?
C4_2 C5_2 C6_2 C7_2 -8(5) . . . . ?
C5_2 C6_2 C7_2 C2_2 4(4) . . . . ?
C7_2 C2_2 C3_2 C4_2 -1(3) . . . . ?
