#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:24:36 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257819 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/93/7059313.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_7059313
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 K N15 O6 S6, F6 P, C7 H8'
_chemical_formula_sum            'C58 H77 F6 In2 K N15 O6 P S6'
_chemical_formula_weight         1686.41
_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   geom
_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                   19.6550(10)
_cell_length_b                   22.5870(10)
_cell_length_c                   18.1150(10)
_cell_measurement_reflns_used    27892
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      3.35
_cell_volume                     7349.1(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_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0879
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36307
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.749
_diffrn_reflns_theta_min         3.355
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             3440
_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         0.580
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         14004
_refine_ls_number_restraints     220
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0385
_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)+(0.0428P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9456
_reflns_number_total             14004
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj06420f2.cif
_cod_data_source_block           KInL
_cod_depositor_comments
;Adding full bibliography for 7059312--7059315.cif.

 Adding full bibliography for 7059312--7059315.cif.
;
_cod_original_cell_volume        7349.1(8)
_cod_database_code               7059313
_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
2. Shared sites
{C91A, C92B}
{C92A, C93B}
{C93A, C94B}
{C94A, C95B}
{C95A, C96B}
{C96A, C91B}
3. Restrained distances
 F2B-F6
 2.2 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C92A) = Uanis(C92B)
Uanis(C93A) = Uanis(C93B)
Uanis(C94A) = Uanis(C94B)
Uanis(C95A) = Uanis(C95B)
Uanis(C96A) = Uanis(C96B)
5. Rigid body (RIGU) restrains
 C82B, C83B, C90B, C91B, C92B, C93B, C94B, C95B, C96B, F5, P, F3, F4, F6, F2B,
 F1, F5B, F3B, F4B, F6B, F2C, F1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C90A, C91A, C92A, C96A, C93A, C95A, C94A, C90B, C93B, C92B, C94B, C91B, C95B,
 C96B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C82B)=Sof(H82C)=Sof(H82D)=Sof(C83B)=Sof(H83D)=Sof(H83E)=Sof(H83F)=1-FVAR(1)
 Sof(C82A)=Sof(H82A)=Sof(H82B)=Sof(C83A)=Sof(H83A)=Sof(H83B)=Sof(H83C)=FVAR(1)
 Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(2)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
 Sof(F2C)=1-FVAR(3)
 Sof(F2B)=FVAR(3)
 Sof(F1B)=1-FVAR(4)
 Sof(F1)=FVAR(4)
 Sof(C90B)=Sof(H90D)=Sof(H90E)=Sof(H90F)=Sof(C91B)=Sof(C92B)=Sof(H92B)=
 Sof(C93B)=Sof(H93B)=Sof(C94B)=Sof(H94B)=Sof(C95B)=Sof(H95B)=Sof(C96B)=
 Sof(H96B)=1-FVAR(5)
 Sof(C90A)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C91A)=Sof(C92A)=Sof(H92A)=
 Sof(C93A)=Sof(H93A)=Sof(C94A)=Sof(H94A)=Sof(C95A)=Sof(H95A)=Sof(C96A)=
 Sof(H96A)=FVAR(5)
7.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C12(H12A,H12B), C22(H22A,H22B), C24(H24A,H24B), C42(H42A,
 H42B), C44(H44A,H44B), C52(H52A,H52B), C54(H54A,H54B), C72(H72A,H72B),
 C74(H74A,H74B), C84(H84A,H84B), C82A(H82A,H82B), C82B(H82C,H82D)
7.b Me refined with riding coordinates:
 C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C53(H53A,H53B,H53C), C55(H55A,
 H55B,H55C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C85(H85A,H85B,H85C),
 C83A(H83A,H83B,H83C), C83B(H83D,H83E,H83F)
7.c 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), C92A(H92A), C93A(H93A), C94A(H94A), C95A(H95A), C96A(H96A),
  C92B(H92B), C93B(H93B), C94B(H94B), C95B(H95B), C96B(H96B)
7.d Idealised Me refined as rotating group:
 C90A(H90A,H90B,H90C), C90B(H90D,H90E,H90F)
;
_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 1.21727(2) 0.98598(2) 0.38702(2) 0.03280(7) Uani 1 1 d . . . . .
In2 In 0.80167(2) 0.98978(2) 0.15713(2) 0.03418(7) Uani 1 1 d . . . . .
K K 1.01002(4) 0.98804(4) 0.27144(5) 0.03626(16) Uani 1 1 d . . . . .
N01 N 1.01024(14) 0.86163(13) 0.24201(18) 0.0340(7) Uani 1 1 d . . . . .
C02 C 1.07595(18) 0.83679(16) 0.2548(2) 0.0354(8) Uani 1 1 d . . . . .
C03 C 1.0834(2) 0.78856(18) 0.2112(3) 0.0486(10) Uani 1 1 d . . . . .
H03 H 1.130132 0.773063 0.221210 0.058 Uiso 1 1 calc R . . . .
C04 C 1.0203(2) 0.76403(19) 0.1530(3) 0.0575(12) Uani 1 1 d . . . . .
H04 H 1.023855 0.732103 0.122306 0.069 Uiso 1 1 calc R . . . .
C05 C 0.9521(2) 0.78732(18) 0.1408(3) 0.0478(10) Uani 1 1 d . . . . .
H05 H 0.908668 0.770572 0.103084 0.057 Uiso 1 1 calc R . . . .
C06 C 0.94907(18) 0.83607(16) 0.1853(2) 0.0368(8) Uani 1 1 d . . . . .
O10 O 1.13652(12) 0.91232(11) 0.35139(15) 0.0376(6) Uani 1 1 d . . . . .
C10 C 1.14432(18) 0.86452(16) 0.3192(2) 0.0340(8) Uani 1 1 d . . . . .
N10 N 1.20544(15) 0.83344(14) 0.33719(19) 0.0396(7) Uani 1 1 d . . . . .
C11 C 1.27498(18) 0.85204(16) 0.3851(2) 0.0357(8) Uani 1 1 d . . . . .
S10 S 1.31156(5) 0.91799(5) 0.36696(6) 0.0439(2) Uani 1 1 d . . . . .
N11 N 1.31700(16) 0.81458(15) 0.4401(2) 0.0461(8) Uani 1 1 d . . . . .
C14 C 1.2865(2) 0.7575(2) 0.4526(3) 0.0603(12) Uani 1 1 d . . . . .
H14A H 1.326878 0.729284 0.475576 0.072 Uiso 1 1 calc R . . . .
H14B H 1.252310 0.742203 0.400738 0.072 Uiso 1 1 calc R . . . .
C15 C 1.2467(3) 0.7627(3) 0.5071(4) 0.0926(18) Uani 1 1 d . . . . .
H15A H 1.228029 0.724613 0.513210 0.139 Uiso 1 1 calc R . . . .
H15B H 1.280526 0.777017 0.558932 0.139 Uiso 1 1 calc R . . . .
H15C H 1.205954 0.789936 0.484090 0.139 Uiso 1 1 calc R . . . .
C12 C 1.3957(2) 0.8268(2) 0.4950(3) 0.0679(14) Uani 1 1 d . . . . .
H12A H 1.405597 0.811273 0.548257 0.082 Uiso 1 1 calc R . . . .
H12B H 1.403738 0.869291 0.499792 0.082 Uiso 1 1 calc R . . . .
C13 C 1.4484(3) 0.7993(3) 0.4640(4) 0.103(2) Uani 1 1 d . . . . .
H13A H 1.498748 0.807878 0.500525 0.154 Uiso 1 1 calc R . . . .
H13B H 1.441109 0.757182 0.460050 0.154 Uiso 1 1 calc R . . . .
H13C H 1.439252 0.815132 0.411641 0.154 Uiso 1 1 calc R . . . .
O20 O 0.87638(12) 0.91367(11) 0.20663(15) 0.0392(6) Uani 1 1 d . . . . .
N20 N 0.81741(15) 0.83673(14) 0.1190(2) 0.0465(8) Uani 1 1 d . . . . .
C20 C 0.87540(18) 0.86590(16) 0.1688(2) 0.0364(8) Uani 1 1 d . . . . .
C21 C 0.7477(2) 0.85823(18) 0.0805(3) 0.0457(10) Uani 1 1 d . . . . .
S20 S 0.72963(5) 0.92729(5) 0.03374(6) 0.0507(3) Uani 1 1 d . . . . .
N21 N 0.69249(17) 0.82093(17) 0.0699(3) 0.0603(10) Uani 1 1 d . . . . .
C22 C 0.6124(2) 0.8359(3) 0.0196(4) 0.0847(18) Uani 1 1 d . . . . .
H22A H 0.610183 0.865732 -0.019784 0.102 Uiso 1 1 calc R . . . .
H22B H 0.587140 0.800819 -0.009618 0.102 Uiso 1 1 calc R . . . .
C23 C 0.5741(4) 0.8573(4) 0.0667(5) 0.135(3) Uani 1 1 d . . . . .
H23A H 0.523423 0.866176 0.031674 0.202 Uiso 1 1 calc R . . . .
H23B H 0.575111 0.827656 0.105004 0.202 Uiso 1 1 calc R . . . .
H23C H 0.598159 0.892584 0.094835 0.202 Uiso 1 1 calc R . . . .
C24 C 0.7086(3) 0.7615(2) 0.1090(4) 0.0746(15) Uani 1 1 d . . . . .
H24A H 0.667326 0.735087 0.080300 0.090 Uiso 1 1 calc R . . . .
H24B H 0.752723 0.745269 0.105003 0.090 Uiso 1 1 calc R . . . .
C25 C 0.7205(4) 0.7642(3) 0.1949(5) 0.116(2) Uani 1 1 d . . . . .
H25A H 0.730721 0.725132 0.217778 0.174 Uiso 1 1 calc R . . . .
H25B H 0.761976 0.789626 0.223670 0.174 Uiso 1 1 calc R . . . .
H25C H 0.676627 0.779451 0.198981 0.174 Uiso 1 1 calc R . . . .
N31 N 1.02703(14) 1.04109(13) 0.13054(17) 0.0320(6) Uani 1 1 d . . . . .
C32 C 1.09448(18) 1.05252(15) 0.1319(2) 0.0331(8) Uani 1 1 d . . . . .
C33 C 1.10496(19) 1.07383(17) 0.0656(2) 0.0396(9) Uani 1 1 d . . . . .
H33 H 1.152626 1.079902 0.067987 0.048 Uiso 1 1 calc R . . . .
C34 C 1.0428(2) 1.08586(18) -0.0044(2) 0.0460(10) Uani 1 1 d . . . . .
H34 H 1.048032 1.099513 -0.050245 0.055 Uiso 1 1 calc R . . . .
C35 C 0.9733(2) 1.07737(17) -0.0051(2) 0.0401(8) Uani 1 1 d . . . . .
H35 H 0.930779 1.086470 -0.050918 0.048 Uiso 1 1 calc R . . . .
C36 C 0.96739(18) 1.05510(15) 0.0631(2) 0.0340(8) Uani 1 1 d . . . . .
O40 O 1.14720(12) 1.00810(11) 0.26129(15) 0.0379(6) Uani 1 1 d . . . . .
C40 C 1.15867(17) 1.04143(16) 0.2108(2) 0.0328(8) Uani 1 1 d . . . . .
N40 N 1.22087(15) 1.06756(14) 0.21763(18) 0.0386(7) Uani 1 1 d . . . . .
C41 C 1.28158(18) 1.07721(16) 0.2863(2) 0.0370(8) Uani 1 1 d . . . . .
S40 S 1.28252(6) 1.08223(5) 0.38272(6) 0.0495(3) Uani 1 1 d . . . . .
N41 N 1.34293(15) 1.09071(15) 0.2756(2) 0.0457(8) Uani 1 1 d . . . . .
C42 C 1.4154(2) 1.1033(2) 0.3443(3) 0.0608(12) Uani 1 1 d . . . . .
H42A H 1.406328 1.119756 0.388941 0.073 Uiso 1 1 calc R . . . .
H42B H 1.442615 1.132501 0.327708 0.073 Uiso 1 1 calc R . . . .
C43 C 1.4615(3) 1.0478(3) 0.3716(4) 0.102(2) Uani 1 1 d . . . . .
H43A H 1.507831 1.056994 0.415826 0.153 Uiso 1 1 calc R . . . .
H43B H 1.434873 1.019122 0.388817 0.153 Uiso 1 1 calc R . . . .
H43C H 1.471110 1.031848 0.327670 0.153 Uiso 1 1 calc R . . . .
C44 C 1.3410(2) 1.0968(2) 0.1941(3) 0.0559(11) Uani 1 1 d . . . . .
H44A H 1.309903 1.065789 0.159790 0.067 Uiso 1 1 calc R . . . .
H44B H 1.390945 1.091638 0.196642 0.067 Uiso 1 1 calc R . . . .
C45 C 1.3117(3) 1.1555(2) 0.1577(3) 0.0673(13) Uani 1 1 d . . . . .
H45A H 1.311381 1.157725 0.104586 0.101 Uiso 1 1 calc R . . . .
H45B H 1.261953 1.160466 0.154051 0.101 Uiso 1 1 calc R . . . .
H45C H 1.342954 1.186301 0.190883 0.101 Uiso 1 1 calc R . . . .
O50 O 0.89326(12) 1.01257(11) 0.12375(15) 0.0390(6) Uani 1 1 d . . . . .
N50 N 0.83630(15) 1.06917(14) 0.00657(18) 0.0394(7) Uani 1 1 d . . . . .
C50 C 0.89284(17) 1.04459(16) 0.0666(2) 0.0334(8) Uani 1 1 d . . . . .
C51 C 0.76759(18) 1.07739(16) 0.0039(2) 0.0377(8) Uani 1 1 d . . . . .
S50 S 0.74685(5) 1.08751(5) 0.08794(6) 0.0463(2) Uani 1 1 d . . . . .
N51 N 0.71388(16) 1.08393(14) -0.07018(19) 0.0436(8) Uani 1 1 d . . . . .
C52 C 0.6363(2) 1.0996(2) -0.0855(3) 0.0583(12) Uani 1 1 d . . . . .
H52A H 0.617220 1.127153 -0.130264 0.070 Uiso 1 1 calc R . . . .
H52B H 0.635494 1.119095 -0.038137 0.070 Uiso 1 1 calc R . . . .
C53 C 0.5868(2) 1.0461(3) -0.1047(4) 0.091(2) Uani 1 1 d . . . . .
H53A H 0.537050 1.058042 -0.114165 0.137 Uiso 1 1 calc R . . . .
H53B H 0.586702 1.027075 -0.152076 0.137 Uiso 1 1 calc R . . . .
H53C H 0.604966 1.019022 -0.060002 0.137 Uiso 1 1 calc R . . . .
C54 C 0.7314(2) 1.0816(2) -0.1406(2) 0.0524(11) Uani 1 1 d . . . . .
H54A H 0.687336 1.069808 -0.187335 0.063 Uiso 1 1 calc R . . . .
H54B H 0.769616 1.052012 -0.132148 0.063 Uiso 1 1 calc R . . . .
C55 C 0.7582(3) 1.1409(2) -0.1567(3) 0.0704(14) Uani 1 1 d . . . . .
H55A H 0.769332 1.138066 -0.203544 0.106 Uiso 1 1 calc R . . . .
H55B H 0.720078 1.170098 -0.166009 0.106 Uiso 1 1 calc R . . . .
H55C H 0.802264 1.152322 -0.110886 0.106 Uiso 1 1 calc R . . . .
N61 N 0.99447(15) 1.05246(13) 0.40670(17) 0.0356(7) Uani 1 1 d . . . . .
C62 C 1.05402(18) 1.06312(16) 0.4762(2) 0.0356(8) Uani 1 1 d . . . . .
C63 C 1.0477(2) 1.08544(18) 0.5438(2) 0.0462(9) Uani 1 1 d . . . . .
H63 H 1.090221 1.091971 0.590757 0.055 Uiso 1 1 calc R . . . .
C64 C 0.9777(2) 1.09824(19) 0.5420(2) 0.0482(10) Uani 1 1 d . . . . .
H64 H 0.972448 1.113453 0.587048 0.058 Uiso 1 1 calc R . . . .
C65 C 0.9161(2) 1.08749(17) 0.4704(2) 0.0429(9) Uani 1 1 d . . . . .
H65 H 0.868319 1.095564 0.466384 0.051 Uiso 1 1 calc R . . . .
C66 C 0.92724(19) 1.06440(16) 0.4050(2) 0.0371(8) Uani 1 1 d . . . . .
O70 O 1.12754(12) 1.02690(11) 0.40981(14) 0.0381(6) Uani 1 1 d . . . . .
C70 C 1.12844(18) 1.04731(15) 0.4756(2) 0.0348(8) Uani 1 1 d . . . . .
N70 N 1.18558(15) 1.05985(14) 0.54234(18) 0.0412(7) Uani 1 1 d . . . . .
C71 C 1.25688(19) 1.04325(18) 0.5617(2) 0.0402(9) Uani 1 1 d . . . . .
S70 S 1.28236(5) 0.97368(5) 0.53903(6) 0.0441(2) Uani 1 1 d . . . . .
N71 N 1.30850(17) 1.08079(16) 0.6076(2) 0.0480(8) Uani 1 1 d . . . . .
C72 C 1.3892(2) 1.0669(2) 0.6424(3) 0.0613(12) Uani 1 1 d . . . . .
H72A H 1.411814 1.082114 0.697094 0.074 Uiso 1 1 calc R . . . .
H72B H 1.395630 1.024265 0.644922 0.074 Uiso 1 1 calc R . . . .
C73 C 1.4281(3) 1.0924(3) 0.5947(3) 0.0815(16) Uani 1 1 d . . . . .
H73A H 1.479955 1.082252 0.619640 0.122 Uiso 1 1 calc R . . . .
H73B H 1.406693 1.076896 0.540797 0.122 Uiso 1 1 calc R . . . .
H73C H 1.422878 1.134746 0.592970 0.122 Uiso 1 1 calc R . . . .
C74 C 1.2866(2) 1.1384(2) 0.6294(3) 0.0637(13) Uani 1 1 d . . . . .
H74A H 1.327971 1.154202 0.675826 0.076 Uiso 1 1 calc R . . . .
H74B H 1.245271 1.132469 0.644743 0.076 Uiso 1 1 calc R . . . .
C75 C 1.2644(3) 1.1827(2) 0.5617(4) 0.0912(18) Uani 1 1 d . . . . .
H75A H 1.250764 1.219241 0.579033 0.137 Uiso 1 1 calc R . . . .
H75B H 1.305514 1.189398 0.546964 0.137 Uiso 1 1 calc R . . . .
H75C H 1.222800 1.167662 0.515875 0.137 Uiso 1 1 calc R . . . .
O80 O 0.87813(12) 1.02616(12) 0.27225(15) 0.0409(6) Uani 1 1 d . . . . .
C80 C 0.86239(18) 1.04986(16) 0.3268(2) 0.0368(8) Uani 1 1 d . . . . .
N80 N 0.79691(16) 1.06655(15) 0.32300(19) 0.0437(8) Uani 1 1 d . . . . .
C81 C 0.73022(19) 1.04864(19) 0.2677(2) 0.0439(9) Uani 1 1 d . . . . .
S80 S 0.71239(5) 0.97842(5) 0.22473(7) 0.0503(3) Uani 1 1 d . . . . .
N81 N 0.67596(17) 1.08735(18) 0.2534(2) 0.0631(11) Uani 1 1 d . . . . .
C84 C 0.6903(3) 1.1453(2) 0.2927(3) 0.0710(15) Uani 1 1 d . . . . .
H84A H 0.724641 1.140583 0.348766 0.085 Uiso 1 1 calc R . . . .
H84B H 0.644103 1.161074 0.291812 0.085 Uiso 1 1 calc R . . . .
C85 C 0.7228(3) 1.1890(3) 0.2523(4) 0.099(2) Uani 1 1 d . . . . .
H85A H 0.731207 1.226273 0.280145 0.149 Uiso 1 1 calc R . . . .
H85B H 0.769102 1.174036 0.254003 0.149 Uiso 1 1 calc R . . . .
H85C H 0.688570 1.194525 0.197054 0.149 Uiso 1 1 calc R . . . .
C82A C 0.6045(7) 1.0888(7) 0.1788(12) 0.058(5) Uani 0.387(17) 1 d . . P A 1
H82A H 0.594195 1.128539 0.156763 0.069 Uiso 0.387(17) 1 calc R . P A 1
H82B H 0.607202 1.062371 0.137854 0.069 Uiso 0.387(17) 1 calc R . P A 1
C83A C 0.5463(10) 1.0691(7) 0.2053(10) 0.082(6) Uani 0.387(17) 1 d . . P A 1
H83A H 0.498893 1.069034 0.159917 0.123 Uiso 0.387(17) 1 calc R . P A 1
H83B H 0.557579 1.029802 0.227133 0.123 Uiso 0.387(17) 1 calc R . P A 1
H83C H 0.544650 1.095572 0.245927 0.123 Uiso 0.387(17) 1 calc R . P A 1
C82B C 0.5934(6) 1.0649(6) 0.2104(6) 0.071(3) Uani 0.613(17) 1 d . U P A 2
H82C H 0.592053 1.022225 0.204161 0.085 Uiso 0.613(17) 1 calc R . P A 2
H82D H 0.565059 1.075704 0.241433 0.085 Uiso 0.613(17) 1 calc R . P A 2
C83B C 0.5624(7) 1.0950(6) 0.1292(7) 0.106(5) Uani 0.613(17) 1 d . U P A 2
H83D H 0.511619 1.082953 0.099696 0.158 Uiso 0.613(17) 1 calc R . P A 2
H83E H 0.564463 1.137111 0.136544 0.158 Uiso 0.613(17) 1 calc R . P A 2
H83F H 0.591295 1.083954 0.099496 0.158 Uiso 0.613(17) 1 calc R . P A 2
P P 0.49041(6) 0.76405(6) 0.23525(10) 0.0680(4) Uani 1 1 d . U . . .
F3 F 0.5294(14) 0.7541(8) 0.3232(10) 0.145(7) Uani 0.457(19) 1 d . U P B 1
F4 F 0.5676(6) 0.7605(8) 0.2269(15) 0.138(6) Uani 0.457(19) 1 d . U P B 1
F5 F 0.4505(8) 0.7747(6) 0.1359(6) 0.104(5) Uani 0.457(19) 1 d . U P B 1
F6 F 0.4127(6) 0.7680(5) 0.2351(14) 0.134(6) Uani 0.457(19) 1 d D U P B 1
F3B F 0.5628(6) 0.7674(6) 0.3178(11) 0.136(6) Uani 0.543(19) 1 d . U P B 2
F4B F 0.5382(12) 0.7496(9) 0.1913(13) 0.185(7) Uani 0.543(19) 1 d . U P B 2
F5B F 0.4135(6) 0.7591(4) 0.1646(7) 0.109(5) Uani 0.543(19) 1 d . U P B 2
F6B F 0.4455(8) 0.7640(9) 0.2890(9) 0.203(7) Uani 0.543(19) 1 d . U P B 2
F2B F 0.4920(6) 0.8326(3) 0.2410(7) 0.160(5) Uani 0.76(3) 1 d D U P B 1
F2C F 0.5032(13) 0.8220(17) 0.204(3) 0.160(11) Uani 0.24(3) 1 d . U P B 2
F1 F 0.4868(7) 0.6960(5) 0.2226(14) 0.118(4) Uani 0.68(5) 1 d . U P B 1
F1B F 0.4855(12) 0.6960(12) 0.252(3) 0.116(7) Uani 0.32(5) 1 d . U P B 2
C90A C 1.0905(6) 1.2489(5) 0.1126(9) 0.160(5) Uani 0.731(11) 1 d . U P C 1
H90A H 1.052037 1.259194 0.061207 0.239 Uiso 0.731(11) 1 calc GR . P C 1
H90B H 1.128106 1.226077 0.104499 0.239 Uiso 0.731(11) 1 calc GR . P C 1
H90C H 1.112348 1.284341 0.141913 0.239 Uiso 0.731(11) 1 calc GR . P C 1
C91A C 1.0543(5) 1.2093(3) 0.1649(6) 0.124(3) Uani 0.731(11) 1 d . U P C 1
C92A C 1.0924(4) 1.1784(3) 0.2416(6) 0.115(3) Uani 0.731(11) 1 d . U P C 1
H92A H 1.143959 1.180697 0.268280 0.138 Uiso 0.731(11) 1 calc R . P C 1
C93A C 1.0537(5) 1.1471(3) 0.2733(5) 0.111(3) Uani 0.731(11) 1 d . U P C 1
H93A H 1.077888 1.125890 0.320861 0.133 Uiso 0.731(11) 1 calc R . P C 1
C94A C 0.9735(5) 1.1465(3) 0.2325(5) 0.110(2) Uani 0.731(11) 1 d . U P C 1
H94A H 0.945786 1.124135 0.253545 0.132 Uiso 0.731(11) 1 calc R . P C 1
C95A C 0.9381(5) 1.1781(3) 0.1639(5) 0.117(3) Uani 0.731(11) 1 d . U P C 1
H95A H 0.886361 1.178529 0.140661 0.141 Uiso 0.731(11) 1 calc R . P C 1
C96A C 0.9763(5) 1.2101(4) 0.1268(6) 0.112(5) Uani 0.731(11) 1 d . U P C 1
H96A H 0.951251 1.230992 0.079157 0.134 Uiso 0.731(11) 1 calc R . P C 1
C90B C 0.9584(14) 1.2421(8) 0.0470(18) 0.108(8) Uani 0.269(11) 1 d . U P C 2
H90D H 1.000729 1.265143 0.050524 0.162 Uiso 0.269(11) 1 calc GR . P C 2
H90E H 0.916491 1.267808 0.035813 0.162 Uiso 0.269(11) 1 calc GR . P C 2
H90F H 0.946851 1.213602 0.004303 0.162 Uiso 0.269(11) 1 calc GR . P C 2
C91B C 0.9763(5) 1.2101(4) 0.1268(6) 0.239(19) Uani 0.269(11) 1 d . U P C 2
C92B C 1.0543(5) 1.2093(3) 0.1649(6) 0.115(3) Uani 0.269(11) 1 d . U P C 2
H92B H 1.082074 1.228639 0.141068 0.138 Uiso 0.269(11) 1 calc R . P C 2
C93B C 1.0924(4) 1.1784(3) 0.2416(6) 0.111(3) Uani 0.269(11) 1 d . U P C 2
H93B H 1.143959 1.180697 0.268280 0.133 Uiso 0.269(11) 1 calc R . P C 2
C94B C 1.0537(5) 1.1471(3) 0.2733(5) 0.110(2) Uani 0.269(11) 1 d . U P C 2
H94B H 1.077888 1.125890 0.320861 0.132 Uiso 0.269(11) 1 calc R . P C 2
C95B C 0.9735(5) 1.1465(3) 0.2325(5) 0.117(3) Uani 0.269(11) 1 d . U P C 2
H95B H 0.945786 1.124135 0.253545 0.141 Uiso 0.269(11) 1 calc R . P C 2
C96B C 0.9381(5) 1.1781(3) 0.1639(5) 0.112(5) Uani 0.269(11) 1 d . U P C 2
H96B H 0.886361 1.178529 0.140661 0.134 Uiso 0.269(11) 1 calc R . P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 88.97(6) . . ?
O10 In1 S40 161.40(7) . . ?
O10 In1 S70 102.75(7) . . ?
O40 In1 O10 78.10(9) . . ?
O40 In1 S10 100.15(7) . . ?
O40 In1 S40 83.39(7) . . ?
O40 In1 S70 169.08(7) . . ?
S40 In1 S10 96.09(3) . . ?
O70 In1 O10 80.43(9) . . ?
O70 In1 S10 167.95(7) . . ?
O70 In1 O40 83.36(9) . . ?
O70 In1 S40 95.77(7) . . ?
O70 In1 S70 86.04(7) . . ?
S70 In1 S10 90.77(3) . . ?
S70 In1 S40 95.09(3) . . ?
O20 In2 S20 88.03(7) . . ?
O20 In2 S50 162.67(7) . . ?
O20 In2 S80 101.70(7) . . ?
S20 In2 S50 94.32(4) . . ?
O50 In2 O20 78.94(9) . . ?
O50 In2 S20 96.62(7) . . ?
O50 In2 S50 83.74(7) . . ?
O50 In2 S80 166.39(7) . . ?
O80 In2 O20 79.50(9) . . ?
O80 In2 S20 167.53(7) . . ?
O80 In2 O50 81.37(9) . . ?
O80 In2 S50 97.68(8) . . ?
O80 In2 S80 85.37(7) . . ?
S80 In2 S20 96.98(4) . . ?
S80 In2 S50 95.06(3) . . ?
N01 K O20 55.33(7) . . ?
N01 K N31 103.34(8) . . ?
N01 K N61 129.88(9) . . ?
O10 K N01 56.14(7) . . ?
O10 K O20 108.15(7) . . ?
O10 K N31 107.32(7) . . ?
O10 K N61 103.50(8) . . ?
O20 K N31 106.46(8) . . ?
O20 K N61 103.61(8) . . ?
N31 K N61 126.78(9) . . ?
O40 K N01 94.21(8) . . ?
O40 K O10 58.22(7) . . ?
O40 K O20 142.45(8) . . ?
O40 K N31 55.34(7) . . ?
O40 K N61 113.43(8) . . ?
O50 K N01 94.67(8) . . ?
O50 K O10 143.99(8) . . ?
O50 K O20 58.27(7) . . ?
O50 K N31 55.11(7) . . ?
O50 K O40 110.08(8) . . ?
O50 K N61 111.99(8) . . ?
O70 K N01 114.48(8) . . ?
O70 K O10 60.05(7) . . ?
O70 K O20 145.64(8) . . ?
O70 K N31 107.89(8) . . ?
O70 K O40 62.57(7) . . ?
O70 K O50 149.90(8) . . ?
O70 K N61 54.98(7) . . ?
O80 K N01 112.46(8) . . ?
O80 K O10 144.18(8) . . ?
O80 K O20 59.06(7) . . ?
O80 K N31 108.43(8) . . ?
O80 K O40 152.22(8) . . ?
O80 K O50 61.93(7) . . ?
O80 K N61 55.01(8) . . ?
O80 K O70 109.80(8) . . ?
C02 N01 K 116.9(2) . . ?
C02 N01 C06 116.7(3) . . ?
C06 N01 K 119.5(2) . . ?
N01 C02 C03 123.2(3) . . ?
N01 C02 C10 116.9(3) . . ?
C03 C02 C10 119.9(3) . . ?
C02 C03 H03 120.6 . . ?
C04 C03 C02 118.8(4) . . ?
C04 C03 H03 120.6 . . ?
C03 C04 H04 120.5 . . ?
C05 C04 C03 119.1(4) . . ?
C05 C04 H04 120.5 . . ?
C04 C05 H05 120.6 . . ?
C04 C05 C06 118.9(4) . . ?
C06 C05 H05 120.6 . . ?
N01 C06 C05 123.2(3) . . ?
N01 C06 C20 116.4(3) . . ?
C05 C06 C20 120.3(3) . . ?
In1 O10 K 94.06(8) . . ?
C10 O10 In1 124.8(2) . . ?
C10 O10 K 121.1(2) . . ?
O10 C10 C02 118.2(3) . . ?
O10 C10 N10 127.7(3) . . ?
N10 C10 C02 114.0(3) . . ?
C10 N10 C11 125.2(3) . . ?
N10 C11 S10 122.1(3) . . ?
N11 C11 N10 116.5(3) . . ?
N11 C11 S10 120.9(3) . . ?
C11 S10 In1 96.26(11) . . ?
C11 N11 C14 120.6(3) . . ?
C11 N11 C12 123.4(4) . . ?
C14 N11 C12 115.9(3) . . ?
N11 C14 H14A 109.0 . . ?
N11 C14 H14B 109.0 . . ?
N11 C14 C15 112.7(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 . . ?
N11 C12 H12A 109.4 . . ?
N11 C12 H12B 109.4 . . ?
N11 C12 C13 111.2(4) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
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 . . ?
In2 O20 K 93.25(8) . . ?
C20 O20 In2 125.5(2) . . ?
C20 O20 K 121.1(2) . . ?
C20 N20 C21 126.3(3) . . ?
O20 C20 C06 117.8(3) . . ?
O20 C20 N20 128.0(3) . . ?
N20 C20 C06 114.1(3) . . ?
N20 C21 S20 122.5(3) . . ?
N21 C21 N20 116.5(4) . . ?
N21 C21 S20 120.4(3) . . ?
C21 S20 In2 98.00(14) . . ?
C21 N21 C22 122.7(4) . . ?
C21 N21 C24 120.0(3) . . ?
C24 N21 C22 117.3(4) . . ?
N21 C22 H22A 109.0 . . ?
N21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 N21 112.9(6) . . ?
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 . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 N21 112.0(5) . . ?
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 K 121.3(2) . . ?
C32 N31 C36 117.6(3) . . ?
C36 N31 K 121.1(2) . . ?
N31 C32 C33 123.0(3) . . ?
N31 C32 C40 115.4(3) . . ?
C33 C32 C40 121.5(3) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 C32 118.4(3) . . ?
C34 C33 H33 120.8 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.1(4) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.1(3) . . ?
C36 C35 H35 120.5 . . ?
N31 C36 C35 122.7(3) . . ?
N31 C36 C50 115.4(3) . . ?
C35 C36 C50 121.9(3) . . ?
In1 O40 K 96.31(9) . . ?
C40 O40 In1 131.5(2) . . ?
C40 O40 K 126.6(2) . . ?
O40 C40 C32 117.3(3) . . ?
O40 C40 N40 128.8(3) . . ?
N40 C40 C32 113.9(3) . . ?
C40 N40 C41 126.8(3) . . ?
N40 C41 S40 125.6(3) . . ?
N41 C41 N40 114.6(3) . . ?
N41 C41 S40 119.3(3) . . ?
C41 S40 In1 100.08(12) . . ?
C41 N41 C42 122.5(4) . . ?
C41 N41 C44 120.9(3) . . ?
C44 N41 C42 116.6(3) . . ?
N41 C42 H42A 109.4 . . ?
N41 C42 H42B 109.4 . . ?
N41 C42 C43 111.0(4) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
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 109.2 . . ?
N41 C44 H44B 109.2 . . ?
N41 C44 C45 112.0(4) . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
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 . . ?
In2 O50 K 97.92(9) . . ?
C50 O50 In2 129.2(2) . . ?
C50 O50 K 129.2(2) . . ?
C50 N50 C51 125.8(3) . . ?
O50 C50 C36 116.2(3) . . ?
O50 C50 N50 129.8(3) . . ?
N50 C50 C36 113.9(3) . . ?
N50 C51 S50 125.1(3) . . ?
N51 C51 N50 115.0(3) . . ?
N51 C51 S50 119.5(3) . . ?
C51 S50 In2 96.53(12) . . ?
C51 N51 C52 123.3(3) . . ?
C51 N51 C54 120.4(3) . . ?
C54 N51 C52 116.0(3) . . ?
N51 C52 H52A 109.2 . . ?
N51 C52 H52B 109.2 . . ?
N51 C52 C53 112.0(4) . . ?
H52A C52 H52B 107.9 . . ?
C53 C52 H52A 109.2 . . ?
C53 C52 H52B 109.2 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N51 C54 H54A 109.4 . . ?
N51 C54 H54B 109.4 . . ?
N51 C54 C55 111.3(4) . . ?
H54A C54 H54B 108.0 . . ?
C55 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
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 K 121.1(2) . . ?
C66 N61 K 120.8(2) . . ?
C66 N61 C62 117.5(3) . . ?
N61 C62 C63 122.6(3) . . ?
N61 C62 C70 115.3(3) . . ?
C63 C62 C70 122.0(3) . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0(4) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 121.1 . . ?
C65 C64 C63 117.7(4) . . ?
C65 C64 H64 121.1 . . ?
C64 C65 H65 120.6 . . ?
C64 C65 C66 118.7(3) . . ?
C66 C65 H65 120.6 . . ?
N61 C66 C65 123.5(3) . . ?
N61 C66 C80 115.4(3) . . ?
C65 C66 C80 121.1(3) . . ?
In1 O70 K 97.82(9) . . ?
C70 O70 In1 129.0(2) . . ?
C70 O70 K 130.7(2) . . ?
O70 C70 C62 116.6(3) . . ?
O70 C70 N70 128.8(3) . . ?
N70 C70 C62 114.5(3) . . ?
C70 N70 C71 126.3(3) . . ?
N70 C71 S70 123.6(3) . . ?
N71 C71 N70 115.7(4) . . ?
N71 C71 S70 120.2(3) . . ?
C71 S70 In1 95.16(12) . . ?
C71 N71 C72 123.1(4) . . ?
C71 N71 C74 120.1(3) . . ?
C74 N71 C72 116.8(3) . . ?
N71 C72 H72A 109.1 . . ?
N71 C72 H72B 109.1 . . ?
H72A C72 H72B 107.8 . . ?
C73 C72 N71 112.7(4) . . ?
C73 C72 H72A 109.1 . . ?
C73 C72 H72B 109.1 . . ?
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 . . ?
N71 C74 H74A 109.0 . . ?
N71 C74 H74B 109.0 . . ?
N71 C74 C75 112.9(4) . . ?
H74A C74 H74B 107.8 . . ?
C75 C74 H74A 109.0 . . ?
C75 C74 H74B 109.0 . . ?
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 . . ?
In2 O80 K 99.39(9) . . ?
C80 O80 In2 127.9(2) . . ?
C80 O80 K 131.9(2) . . ?
O80 C80 C66 116.3(3) . . ?
O80 C80 N80 128.5(3) . . ?
N80 C80 C66 115.0(3) . . ?
C80 N80 C81 126.0(3) . . ?
N80 C81 S80 124.4(3) . . ?
N81 C81 N80 114.3(4) . . ?
N81 C81 S80 121.1(3) . . ?
C81 S80 In2 94.06(12) . . ?
C81 N81 C84 121.1(4) . . ?
C81 N81 C82A 125.2(6) . . ?
C81 N81 C82B 118.2(6) . . ?
C84 N81 C82A 110.1(6) . . ?
C84 N81 C82B 119.1(5) . . ?
N81 C84 H84A 109.1 . . ?
N81 C84 H84B 109.1 . . ?
N81 C84 C85 112.6(4) . . ?
H84A C84 H84B 107.8 . . ?
C85 C84 H84A 109.1 . . ?
C85 C84 H84B 109.1 . . ?
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 . . ?
N81 C82A H82A 110.7 . . ?
N81 C82A H82B 110.7 . . ?
H82A C82A H82B 108.8 . . ?
C83A C82A N81 105.4(16) . . ?
C83A C82A H82A 110.7 . . ?
C83A C82A H82B 110.7 . . ?
C82A C83A H83A 109.5 . . ?
C82A C83A H83B 109.5 . . ?
C82A C83A H83C 109.5 . . ?
H83A C83A H83B 109.5 . . ?
H83A C83A H83C 109.5 . . ?
H83B C83A H83C 109.5 . . ?
N81 C82B H82C 110.7 . . ?
N81 C82B H82D 110.7 . . ?
H82C C82B H82D 108.8 . . ?
C83B C82B N81 105.4(10) . . ?
C83B C82B H82C 110.7 . . ?
C83B C82B H82D 110.7 . . ?
C82B C83B H83D 109.5 . . ?
C82B C83B H83E 109.5 . . ?
C82B C83B H83F 109.5 . . ?
H83D C83B H83E 109.5 . . ?
H83D C83B H83F 109.5 . . ?
H83E C83B H83F 109.5 . . ?
F3 P F4 89.9(9) . . ?
F3 P F5 177.2(8) . . ?
F3 P F6 95.3(10) . . ?
F3 P F2B 95.3(9) . . ?
F3 P F1 88.9(11) . . ?
F4 P F5 87.3(9) . . ?
F6 P F4 174.9(10) . . ?
F6 P F5 87.5(7) . . ?
F6 P F2B 86.3(6) . . ?
F6 P F1 94.1(6) . . ?
F4B P F3B 89.8(9) . . ?
F4B P F5B 99.1(9) . . ?
F4B P F6B 166.5(11) . . ?
F4B P F1B 89.6(19) . . ?
F5B P F3B 170.5(8) . . ?
F5B P F6B 84.6(6) . . ?
F5B P F1B 88.5(10) . . ?
F6B P F3B 85.9(8) . . ?
F6B P F1B 77.4(19) . . ?
F2B P F4 93.6(9) . . ?
F2B P F5 85.2(6) . . ?
F2B P F1 175.7(10) . . ?
F2C P F3B 95.2(17) . . ?
F2C P F4B 75(2) . . ?
F2C P F5B 90.4(15) . . ?
F2C P F6B 118(2) . . ?
F2C P F1B 165(3) . . ?
F1 P F4 85.6(8) . . ?
F1 P F5 90.6(9) . . ?
F1B P F3B 88.0(12) . . ?
H90A C90A H90B 109.5 . . ?
H90A C90A H90C 109.5 . . ?
H90B C90A H90C 109.5 . . ?
C91A C90A H90A 109.5 . . ?
C91A C90A H90B 109.5 . . ?
C91A C90A H90C 109.5 . . ?
C92A C91A C90A 128.9(8) . . ?
C96A C91A C90A 110.4(9) . . ?
C96A C91A C92A 120.6(9) . . ?
C91A C92A H92A 119.9 . . ?
C93A C92A C91A 120.3(8) . . ?
C93A C92A H92A 119.9 . . ?
C92A C93A H93A 120.6 . . ?
C92A C93A C94A 118.8(8) . . ?
C94A C93A H93A 120.6 . . ?
C93A C94A H94A 119.6 . . ?
C95A C94A C93A 120.7(8) . . ?
C95A C94A H94A 119.6 . . ?
C94A C95A H95A 118.7 . . ?
C94A C95A C96A 122.6(9) . . ?
C96A C95A H95A 118.7 . . ?
C91A C96A H96A 121.6 . . ?
C95A C96A C91A 116.8(10) . . ?
C95A C96A H96A 121.6 . . ?
H90D C90B H90E 109.5 . . ?
H90D C90B H90F 109.5 . . ?
H90E C90B H90F 109.5 . . ?
C91B C90B H90D 109.5 . . ?
C91B C90B H90E 109.5 . . ?
C91B C90B H90F 109.5 . . ?
C92B C91B C90B 104.9(12) . . ?
C96B C91B C90B 137.8(13) . . ?
C96B C91B C92B 116.8(10) . . ?
C91B C92B H92B 119.7 . . ?
C91B C92B C93B 120.6(9) . . ?
C93B C92B H92B 119.7 . . ?
C92B C93B H93B 119.9 . . ?
C94B C93B C92B 120.3(8) . . ?
C94B C93B H93B 119.9 . . ?
C93B C94B H94B 120.6 . . ?
C93B C94B C95B 118.8(8) . . ?
C95B C94B H94B 120.6 . . ?
C94B C95B H95B 119.6 . . ?
C96B C95B C94B 120.7(8) . . ?
C96B C95B H95B 119.6 . . ?
C91B C96B H96B 118.7 . . ?
C95B C96B C91B 122.6(9) . . ?
C95B C96B H96B 118.7 . . ?
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 2.207(2) . ?
In1 S10 2.5441(10) . ?
In1 O40 2.188(2) . ?
In1 S40 2.5413(10) . ?
In1 O70 2.174(2) . ?
In1 S70 2.5368(10) . ?
In2 O20 2.202(2) . ?
In2 S20 2.5343(11) . ?
In2 O50 2.181(2) . ?
In2 S50 2.5511(10) . ?
In2 O80 2.176(2) . ?
In2 S80 2.5278(10) . ?
K N01 2.905(3) . ?
K O10 2.878(2) . ?
K O20 2.932(2) . ?
K N31 2.959(3) . ?
K O40 2.813(2) . ?
K O50 2.783(2) . ?
K N61 2.970(3) . ?
K O70 2.772(2) . ?
K O80 2.737(2) . ?
N01 C02 1.339(4) . ?
N01 C06 1.353(4) . ?
C02 C03 1.387(5) . ?
C02 C10 1.512(5) . ?
C03 H03 0.9300 . ?
C03 C04 1.377(6) . ?
C04 H04 0.9300 . ?
C04 C05 1.371(5) . ?
C05 H05 0.9300 . ?
C05 C06 1.381(5) . ?
C06 C20 1.513(5) . ?
O10 C10 1.266(4) . ?
C10 N10 1.313(4) . ?
N10 C11 1.354(4) . ?
C11 S10 1.742(4) . ?
C11 N11 1.313(5) . ?
N11 C14 1.478(5) . ?
N11 C12 1.486(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.491(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.500(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
O20 C20 1.274(4) . ?
N20 C20 1.308(5) . ?
N20 C21 1.351(5) . ?
C21 S20 1.742(4) . ?
C21 N21 1.325(5) . ?
N21 C22 1.502(5) . ?
N21 C24 1.491(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.431(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.478(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
N31 C32 1.341(4) . ?
N31 C36 1.343(4) . ?
C32 C33 1.385(5) . ?
C32 C40 1.495(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.375(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.383(5) . ?
C36 C50 1.511(4) . ?
O40 C40 1.273(4) . ?
C40 N40 1.317(4) . ?
N40 C41 1.347(5) . ?
C41 S40 1.742(4) . ?
C41 N41 1.332(4) . ?
N41 C42 1.489(5) . ?
N41 C44 1.469(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.509(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.491(7) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
O50 C50 1.260(4) . ?
N50 C50 1.321(4) . ?
N50 C51 1.345(4) . ?
C51 S50 1.743(4) . ?
C51 N51 1.337(5) . ?
N51 C52 1.478(5) . ?
N51 C54 1.451(5) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.500(6) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.512(6) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
N61 C62 1.347(4) . ?
N61 C66 1.336(4) . ?
C62 C63 1.377(5) . ?
C62 C70 1.510(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.393(5) . ?
C64 H64 0.9300 . ?
C64 C65 1.390(5) . ?
C65 H65 0.9300 . ?
C65 C66 1.392(5) . ?
C66 C80 1.507(5) . ?
O70 C70 1.271(4) . ?
C70 N70 1.304(4) . ?
N70 C71 1.352(4) . ?
C71 S70 1.748(4) . ?
C71 N71 1.325(5) . ?
N71 C72 1.483(5) . ?
N71 C74 1.473(6) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.482(6) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.503(7) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
O80 C80 1.268(4) . ?
C80 N80 1.316(4) . ?
N80 C81 1.349(5) . ?
C81 S80 1.739(4) . ?
C81 N81 1.321(5) . ?
N81 C84 1.462(6) . ?
N81 C82A 1.503(17) . ?
N81 C82B 1.571(12) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C85 1.517(8) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C82A H82A 0.9700 . ?
C82A H82B 0.9700 . ?
C82A C83A 1.48(2) . ?
C83A H83A 0.9600 . ?
C83A H83B 0.9600 . ?
C83A H83C 0.9600 . ?
C82B H82C 0.9700 . ?
C82B H82D 0.9700 . ?
C82B C83B 1.506(16) . ?
C83B H83D 0.9600 . ?
C83B H83E 0.9600 . ?
C83B H83F 0.9600 . ?
P F3 1.478(16) . ?
P F4 1.587(14) . ?
P F5 1.663(11) . ?
P F6 1.528(9) . ?
P F3B 1.593(10) . ?
P F4B 1.493(16) . ?
P F5B 1.537(7) . ?
P F6B 1.557(11) . ?
P F2B 1.551(6) . ?
P F2C 1.49(2) . ?
P F1 1.553(10) . ?
P F1B 1.58(2) . ?
C90A H90A 0.9600 . ?
C90A H90B 0.9600 . ?
C90A H90C 0.9600 . ?
C90A C91A 1.658(14) . ?
C91A C92A 1.460(11) . ?
C91A C96A 1.403(11) . ?
C92A H92A 0.9300 . ?
C92A C93A 1.328(10) . ?
C93A H93A 0.9300 . ?
C93A C94A 1.445(10) . ?
C94A H94A 0.9300 . ?
C94A C95A 1.355(10) . ?
C95A H95A 0.9300 . ?
C95A C96A 1.395(11) . ?
C96A H96A 0.9300 . ?
C90B H90D 0.9600 . ?
C90B H90E 0.9600 . ?
C90B H90F 0.9600 . ?
C90B C91B 1.53(3) . ?
C91B C92B 1.403(11) . ?
C91B C96B 1.395(11) . ?
C92B H92B 0.9300 . ?
C92B C93B 1.460(11) . ?
C93B H93B 0.9300 . ?
C93B C94B 1.328(10) . ?
C94B H94B 0.9300 . ?
C94B C95B 1.445(10) . ?
C95B H95B 0.9300 . ?
C95B C96B 1.355(10) . ?
C96B H96B 0.9300 . ?
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 -142.8(2) . . . . ?
In1 O10 C10 N10 40.4(5) . . . . ?
In1 O40 C40 C32 -172.7(2) . . . . ?
In1 O40 C40 N40 8.6(5) . . . . ?
In1 O70 C70 C62 -169.3(2) . . . . ?
In1 O70 C70 N70 15.0(6) . . . . ?
In2 O20 C20 C06 144.2(2) . . . . ?
In2 O20 C20 N20 -39.5(5) . . . . ?
In2 O50 C50 C36 176.0(2) . . . . ?
In2 O50 C50 N50 -6.7(6) . . . . ?
In2 O80 C80 C66 172.7(2) . . . . ?
In2 O80 C80 N80 -11.4(6) . . . . ?
K N01 C02 C03 -148.6(3) . . . . ?
K N01 C02 C10 30.2(4) . . . . ?
K N01 C06 C05 149.1(3) . . . . ?
K N01 C06 C20 -27.4(4) . . . . ?
K O10 C10 C02 -21.5(4) . . . . ?
K O10 C10 N10 161.7(3) . . . . ?
K O20 C20 C06 23.5(4) . . . . ?
K O20 C20 N20 -160.2(3) . . . . ?
K N31 C32 C33 175.8(3) . . . . ?
K N31 C32 C40 -4.9(4) . . . . ?
K N31 C36 C35 -176.9(3) . . . . ?
K N31 C36 C50 2.8(4) . . . . ?
K O40 C40 C32 -25.6(4) . . . . ?
K O40 C40 N40 155.7(3) . . . . ?
K O50 C50 C36 22.4(4) . . . . ?
K O50 C50 N50 -160.2(3) . . . . ?
K N61 C62 C63 -170.9(3) . . . . ?
K N61 C62 C70 7.5(4) . . . . ?
K N61 C66 C65 171.5(3) . . . . ?
K N61 C66 C80 -7.2(4) . . . . ?
K O70 C70 C62 -11.6(5) . . . . ?
K O70 C70 N70 172.7(3) . . . . ?
K O80 C80 C66 4.9(5) . . . . ?
K O80 C80 N80 -179.1(3) . . . . ?
N01 C02 C03 C04 -1.3(6) . . . . ?
N01 C02 C10 O10 -6.7(5) . . . . ?
N01 C02 C10 N10 170.6(3) . . . . ?
N01 C06 C20 O20 2.7(5) . . . . ?
N01 C06 C20 N20 -174.2(3) . . . . ?
C02 N01 C06 C05 -1.0(5) . . . . ?
C02 N01 C06 C20 -177.6(3) . . . . ?
C02 C03 C04 C05 -1.1(7) . . . . ?
C02 C10 N10 C11 171.3(3) . . . . ?
C03 C02 C10 O10 172.2(3) . . . . ?
C03 C02 C10 N10 -10.6(5) . . . . ?
C03 C04 C05 C06 2.3(7) . . . . ?
C04 C05 C06 N01 -1.3(6) . . . . ?
C04 C05 C06 C20 175.1(4) . . . . ?
C05 C06 C20 O20 -174.0(3) . . . . ?
C05 C06 C20 N20 9.2(5) . . . . ?
C06 N01 C02 C03 2.3(5) . . . . ?
C06 N01 C02 C10 -178.9(3) . . . . ?
O10 C10 N10 C11 -11.8(6) . . . . ?
C10 C02 C03 C04 179.9(4) . . . . ?
C10 N10 C11 S10 -54.3(5) . . . . ?
C10 N10 C11 N11 133.8(4) . . . . ?
N10 C11 S10 In1 62.9(3) . . . . ?
N10 C11 N11 C14 -5.2(5) . . . . ?
N10 C11 N11 C12 177.1(4) . . . . ?
C11 N11 C14 C15 -84.0(5) . . . . ?
C11 N11 C12 C13 -97.5(5) . . . . ?
S10 C11 N11 C14 -177.2(3) . . . . ?
S10 C11 N11 C12 5.0(5) . . . . ?
N11 C11 S10 In1 -125.5(3) . . . . ?
C14 N11 C12 C13 84.7(5) . . . . ?
C12 N11 C14 C15 93.9(5) . . . . ?
N20 C21 S20 In2 -60.1(4) . . . . ?
N20 C21 N21 C22 -172.4(5) . . . . ?
N20 C21 N21 C24 7.9(6) . . . . ?
C20 N20 C21 S20 44.4(6) . . . . ?
C20 N20 C21 N21 -144.8(4) . . . . ?
C21 N20 C20 C06 -164.7(4) . . . . ?
C21 N20 C20 O20 18.8(7) . . . . ?
C21 N21 C22 C23 -96.4(7) . . . . ?
C21 N21 C24 C25 80.2(6) . . . . ?
S20 C21 N21 C22 -1.4(6) . . . . ?
S20 C21 N21 C24 178.8(4) . . . . ?
N21 C21 S20 In2 129.5(3) . . . . ?
C22 N21 C24 C25 -99.5(6) . . . . ?
C24 N21 C22 C23 83.4(7) . . . . ?
N31 C32 C33 C34 2.4(6) . . . . ?
N31 C32 C40 O40 18.7(5) . . . . ?
N31 C32 C40 N40 -162.3(3) . . . . ?
N31 C36 C50 O50 -14.8(5) . . . . ?
N31 C36 C50 N50 167.4(3) . . . . ?
C32 N31 C36 C35 3.7(5) . . . . ?
C32 N31 C36 C50 -176.6(3) . . . . ?
C32 C33 C34 C35 1.2(6) . . . . ?
C32 C40 N40 C41 163.3(3) . . . . ?
C33 C32 C40 O40 -162.0(3) . . . . ?
C33 C32 C40 N40 16.9(5) . . . . ?
C33 C34 C35 C36 -2.2(6) . . . . ?
C34 C35 C36 N31 -0.3(6) . . . . ?
C34 C35 C36 C50 -179.9(4) . . . . ?
C35 C36 C50 O50 164.9(3) . . . . ?
C35 C36 C50 N50 -12.9(5) . . . . ?
C36 N31 C32 C33 -4.8(5) . . . . ?
C36 N31 C32 C40 174.5(3) . . . . ?
O40 C40 N40 C41 -17.9(6) . . . . ?
C40 C32 C33 C34 -176.8(3) . . . . ?
C40 N40 C41 S40 -24.3(5) . . . . ?
C40 N40 C41 N41 164.0(3) . . . . ?
N40 C41 S40 In1 53.1(3) . . . . ?
N40 C41 N41 C42 179.5(3) . . . . ?
N40 C41 N41 C44 2.6(5) . . . . ?
C41 N41 C42 C43 92.0(5) . . . . ?
C41 N41 C44 C45 80.3(5) . . . . ?
S40 C41 N41 C42 7.2(5) . . . . ?
S40 C41 N41 C44 -169.6(3) . . . . ?
N41 C41 S40 In1 -135.5(3) . . . . ?
C42 N41 C44 C45 -96.8(4) . . . . ?
C44 N41 C42 C43 -91.0(5) . . . . ?
N50 C51 S50 In2 -58.9(3) . . . . ?
N50 C51 N51 C52 -173.4(3) . . . . ?
N50 C51 N51 C54 0.4(5) . . . . ?
C50 N50 C51 S50 28.7(5) . . . . ?
C50 N50 C51 N51 -158.3(4) . . . . ?
C51 N50 C50 C36 -165.1(3) . . . . ?
C51 N50 C50 O50 17.5(6) . . . . ?
C51 N51 C52 C53 -98.3(5) . . . . ?
C51 N51 C54 C55 -83.8(5) . . . . ?
S50 C51 N51 C52 0.0(5) . . . . ?
S50 C51 N51 C54 173.8(3) . . . . ?
N51 C51 S50 In2 128.4(3) . . . . ?
C52 N51 C54 C55 90.5(4) . . . . ?
C54 N51 C52 C53 87.6(5) . . . . ?
N61 C62 C63 C64 -0.4(6) . . . . ?
N61 C62 C70 O70 1.4(5) . . . . ?
N61 C62 C70 N70 177.7(3) . . . . ?
N61 C66 C80 O80 2.3(5) . . . . ?
N61 C66 C80 N80 -174.2(3) . . . . ?
C62 N61 C66 C65 0.6(5) . . . . ?
C62 N61 C66 C80 -178.1(3) . . . . ?
C62 C63 C64 C65 0.2(6) . . . . ?
C62 C70 N70 C71 170.5(4) . . . . ?
C63 C62 C70 O70 179.8(4) . . . . ?
C63 C62 C70 N70 -3.9(5) . . . . ?
C63 C64 C65 C66 0.3(6) . . . . ?
C64 C65 C66 N61 -0.7(6) . . . . ?
C64 C65 C66 C80 177.8(4) . . . . ?
C65 C66 C80 O80 -176.4(4) . . . . ?
C65 C66 C80 N80 7.1(5) . . . . ?
C66 N61 C62 C63 0.0(5) . . . . ?
C66 N61 C62 C70 178.4(3) . . . . ?
C66 C80 N80 C81 -165.8(4) . . . . ?
O70 C70 N70 C71 -13.7(7) . . . . ?
C70 C62 C63 C64 -178.7(4) . . . . ?
C70 N70 C71 S70 -39.2(5) . . . . ?
C70 N70 C71 N71 148.0(4) . . . . ?
N70 C71 S70 In1 63.2(3) . . . . ?
N70 C71 N71 C72 172.8(4) . . . . ?
N70 C71 N71 C74 -4.4(5) . . . . ?
C71 N71 C72 C73 98.8(5) . . . . ?
C71 N71 C74 C75 -77.3(5) . . . . ?
S70 C71 N71 C72 -0.3(5) . . . . ?
S70 C71 N71 C74 -177.4(3) . . . . ?
N71 C71 S70 In1 -124.4(3) . . . . ?
C72 N71 C74 C75 105.4(5) . . . . ?
C74 N71 C72 C73 -84.0(5) . . . . ?
O80 C80 N80 C81 18.2(6) . . . . ?
C80 N80 C81 S80 33.8(6) . . . . ?
C80 N80 C81 N81 -152.3(4) . . . . ?
N80 C81 S80 In2 -63.5(3) . . . . ?
N80 C81 N81 C84 2.8(6) . . . . ?
N80 C81 N81 C82A 159.1(10) . . . . ?
N80 C81 N81 C82B -162.7(5) . . . . ?
C81 N81 C84 C85 80.0(6) . . . . ?
C81 N81 C82A C83A 108.8(10) . . . . ?
C81 N81 C82B C83B -113.5(8) . . . . ?
S80 C81 N81 C84 176.8(4) . . . . ?
S80 C81 N81 C82A -26.8(11) . . . . ?
S80 C81 N81 C82B 11.4(7) . . . . ?
N81 C81 S80 In2 123.0(3) . . . . ?
C84 N81 C82A C83A -92.7(11) . . . . ?
C84 N81 C82B C83B 80.8(9) . . . . ?
C82A N81 C84 C85 -79.5(9) . . . . ?
C82B N81 C84 C85 -114.6(7) . . . . ?
C90A C91A C92A C93A -177.8(8) . . . . ?
C90A C91A C96A C95A 179.5(7) . . . . ?
C91A C92A C93A C94A -2.9(10) . . . . ?
C92A C91A C96A C95A -2.7(10) . . . . ?
C92A C93A C94A C95A -1.2(10) . . . . ?
C93A C94A C95A C96A 3.4(11) . . . . ?
C94A C95A C96A C91A -1.3(11) . . . . ?
C96A C91A C92A C93A 4.9(11) . . . . ?
C90B C91B C92B C93B -175.9(11) . . . . ?
C90B C91B C96B C95B 168.9(15) . . . . ?
C91B C92B C93B C94B 4.9(11) . . . . ?
C92B C91B C96B C95B -1.3(11) . . . . ?
C92B C93B C94B C95B -2.9(10) . . . . ?
C93B C94B C95B C96B -1.2(10) . . . . ?
C94B C95B C96B C91B 3.4(11) . . . . ?
C96B C91B C92B C93B -2.7(10) . . . . ?
