#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:24:36 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257819 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/93/7059314.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_7059314
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 Rb S6, F6 P, C7 H8'
_chemical_formula_sum            'C58 H77 F6 In2 N15 O6 P Rb S6'
_chemical_formula_weight         1732.78
_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             2020-02-01
_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                 113.880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6010(10)
_cell_length_b                   22.4770(10)
_cell_length_c                   18.1190(10)
_cell_measurement_reflns_used    17924
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.49
_cell_measurement_theta_min      3.36
_cell_volume                     7299.4(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 0.981
_diffrn_measured_fraction_theta_max 0.982
_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  0.0800
_diffrn_reflns_av_unetI/netI     0.1188
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34267
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.749
_diffrn_reflns_theta_min         3.366
_exptl_absorpt_coefficient_mu    1.560
_exptl_absorpt_correction_T_max  0.7515
_exptl_absorpt_correction_T_min  0.5199
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
 P.Coppens in "Crystallographic Computing" ed F.R Ahmed, S.R. Hall 
 and C.P.Huber, Copenhagen, Munksgaard, (1979) pp 255-270
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       block
_exptl_crystal_F_000             3512
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2/MeOH/toluene'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         13712
_refine_ls_number_restraints     197
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0219P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7126
_reflns_number_total             13712
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj06420f2.cif
_cod_data_source_block           RbInL
_cod_depositor_comments
;Adding full bibliography for 7059312--7059315.cif.

 Adding full bibliography for 7059312--7059315.cif.
;
_cod_original_cell_volume        7299.4(8)
_cod_database_code               7059314
_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
 F6B-F1B
 2.3 with sigma of 0.02
 F1-F4A
 2.2 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C82A) = Uanis(C82B)
Uanis(C83A) = Uanis(C83B)
Uanis(C91A) = Uanis(C91B)
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
 F3A, P, F4A, F6B, F5A, F3B, F1, F2, F1B, F5B, F4B, F6A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C91A, C92A, C93A, C94A, C95A, C96A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C91B, C92B, C93B, C94B, C95B, C96B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
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(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(2)
 Sof(F1B)=1-FVAR(3)
 Sof(F1)=FVAR(3)
 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(4)
 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(4)
7.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), 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:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), 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
Rb Rb 0.98975(3) 0.48671(2) 0.72914(3) 0.02624(10) Uani 1 1 d . . . . .
In2 In 1.19892(2) 0.48842(2) 0.84334(2) 0.02505(9) Uani 1 1 d . . . . .
In1 In 0.78209(2) 0.48541(2) 0.61428(2) 0.02443(9) Uani 1 1 d . . . . .
N01 N 0.9894(2) 0.35775(18) 0.7565(2) 0.0242(10) Uani 1 1 d . . . . .
C02 C 0.9231(3) 0.3340(2) 0.7451(3) 0.0275(12) Uani 1 1 d . . . . .
C03 C 0.9154(3) 0.2870(2) 0.7901(3) 0.0360(14) Uani 1 1 d . . . . .
H03 H 0.868355 0.272136 0.780620 0.043 Uiso 1 1 calc R . . . .
C04 C 0.9784(3) 0.2621(3) 0.8493(4) 0.0453(16) Uani 1 1 d . . . . .
H04 H 0.974563 0.230528 0.880608 0.054 Uiso 1 1 calc R . . . .
C05 C 1.0469(3) 0.2856(2) 0.8606(3) 0.0358(14) Uani 1 1 d . . . . .
H05 H 1.090383 0.269298 0.899008 0.043 Uiso 1 1 calc R . . . .
C06 C 1.0506(3) 0.3331(2) 0.8148(3) 0.0259(12) Uani 1 1 d . . . . .
O10 O 0.86177(17) 0.41062(15) 0.6481(2) 0.0283(8) Uani 1 1 d . . . . .
C10 C 0.8542(3) 0.3621(2) 0.6803(3) 0.0254(12) Uani 1 1 d . . . . .
N10 N 0.7931(2) 0.33141(18) 0.6629(3) 0.0300(11) Uani 1 1 d . . . . .
C11 C 0.7238(3) 0.3502(2) 0.6151(3) 0.0293(13) Uani 1 1 d . . . . .
S10 S 0.68651(7) 0.41678(6) 0.63241(8) 0.0331(3) Uani 1 1 d . . . . .
N11 N 0.6819(2) 0.3133(2) 0.5584(3) 0.0360(12) Uani 1 1 d . . . . .
C12 C 0.6038(3) 0.3254(3) 0.5023(4) 0.0488(18) Uani 1 1 d . . . . .
H12A H 0.595065 0.309846 0.449342 0.059 Uiso 1 1 calc R . . . .
H12B H 0.595587 0.368049 0.497409 0.059 Uiso 1 1 calc R . . . .
C13 C 0.5493(3) 0.2974(4) 0.5316(5) 0.077(3) Uani 1 1 d . . . . .
H13A H 0.499227 0.305966 0.494068 0.116 Uiso 1 1 calc R . . . .
H13B H 0.556702 0.255072 0.535591 0.116 Uiso 1 1 calc R . . . .
H13C H 0.557224 0.313212 0.583606 0.116 Uiso 1 1 calc R . . . .
C14 C 0.7117(3) 0.2560(3) 0.5468(4) 0.0475(17) Uani 1 1 d . . . . .
H14A H 0.670950 0.228023 0.523078 0.057 Uiso 1 1 calc R . . . .
H14B H 0.745033 0.240419 0.598947 0.057 Uiso 1 1 calc R . . . .
C15 C 0.7534(4) 0.2612(3) 0.4933(4) 0.072(2) Uani 1 1 d . . . . .
H15A H 0.771981 0.222757 0.487253 0.107 Uiso 1 1 calc R . . . .
H15B H 0.720386 0.275819 0.441246 0.107 Uiso 1 1 calc R . . . .
H15C H 0.794436 0.288210 0.517081 0.107 Uiso 1 1 calc R . . . .
O20 O 1.12439(17) 0.41114(16) 0.79392(19) 0.0282(8) Uani 1 1 d . . . . .
C20 C 1.1247(3) 0.3631(2) 0.8301(3) 0.0260(12) Uani 1 1 d . . . . .
N20 N 1.1829(2) 0.3338(2) 0.8811(3) 0.0338(12) Uani 1 1 d . . . . .
C21 C 1.2518(3) 0.3558(2) 0.9199(3) 0.0316(13) Uani 1 1 d . . . . .
S20 S 1.27073(7) 0.42553(6) 0.96651(8) 0.0372(4) Uani 1 1 d . . . . .
N21 N 1.3081(2) 0.3181(2) 0.9311(3) 0.0379(12) Uani 1 1 d . . . . .
C22 C 1.3874(3) 0.3331(3) 0.9811(4) 0.0544(19) Uani 1 1 d . . . . .
H22A H 1.412983 0.297914 1.010360 0.065 Uiso 1 1 calc R . . . .
H22B H 1.389628 0.363175 1.020348 0.065 Uiso 1 1 calc R . . . .
C23 C 1.4268(4) 0.3557(4) 0.9302(5) 0.082(3) Uani 1 1 d . . . . .
H23A H 1.477719 0.364935 0.964349 0.124 Uiso 1 1 calc R . . . .
H23B H 1.425534 0.325744 0.891922 0.124 Uiso 1 1 calc R . . . .
H23C H 1.402196 0.390959 0.901904 0.124 Uiso 1 1 calc R . . . .
C24 C 1.2924(3) 0.2592(3) 0.8926(4) 0.0485(17) Uani 1 1 d . . . . .
H24A H 1.248512 0.242638 0.897147 0.058 Uiso 1 1 calc R . . . .
H24B H 1.334046 0.232896 0.921013 0.058 Uiso 1 1 calc R . . . .
C25 C 1.2795(4) 0.2617(4) 0.8052(5) 0.081(3) Uani 1 1 d . . . . .
H25A H 1.269531 0.222371 0.782623 0.122 Uiso 1 1 calc R . . . .
H25B H 1.237664 0.287008 0.776595 0.122 Uiso 1 1 calc R . . . .
H25C H 1.323178 0.277268 0.800455 0.122 Uiso 1 1 calc R . . . .
N31 N 0.9734(2) 0.54084(18) 0.8715(2) 0.0241(10) Uani 1 1 d . . . . .
C32 C 0.9057(3) 0.5526(2) 0.8709(3) 0.0243(12) Uani 1 1 d . . . . .
C33 C 0.8951(3) 0.5742(2) 0.9364(3) 0.0318(13) Uani 1 1 d . . . . .
H33 H 0.847273 0.580104 0.933898 0.038 Uiso 1 1 calc R . . . .
C34 C 0.9574(3) 0.5869(3) 1.0067(3) 0.0338(14) Uani 1 1 d . . . . .
H34 H 0.952198 0.600879 1.052427 0.041 Uiso 1 1 calc R . . . .
C35 C 1.0276(3) 0.5783(2) 1.0066(3) 0.0299(13) Uani 1 1 d . . . . .
H35 H 1.070281 0.588230 1.051764 0.036 Uiso 1 1 calc R . . . .
C36 C 1.0333(3) 0.5548(2) 0.9386(3) 0.0254(12) Uani 1 1 d . . . . .
O40 O 0.85081(16) 0.50609(15) 0.74109(18) 0.0269(8) Uani 1 1 d . . . . .
C40 C 0.8407(3) 0.5409(2) 0.7905(3) 0.0248(12) Uani 1 1 d . . . . .
N40 N 0.7789(2) 0.56886(19) 0.7842(3) 0.0284(11) Uani 1 1 d . . . . .
C41 C 0.7188(3) 0.5780(2) 0.7151(3) 0.0271(12) Uani 1 1 d . . . . .
S40 S 0.71733(8) 0.58232(7) 0.61921(8) 0.0375(4) Uani 1 1 d . . . . .
N41 N 0.6563(2) 0.5921(2) 0.7262(3) 0.0342(11) Uani 1 1 d . . . . .
C42 C 0.5843(3) 0.6040(3) 0.6574(4) 0.0472(17) Uani 1 1 d . . . . .
H42A H 0.593608 0.619521 0.612367 0.057 Uiso 1 1 calc R . . . .
H42B H 0.556884 0.633913 0.672898 0.057 Uiso 1 1 calc R . . . .
C43 C 0.5381(3) 0.5480(3) 0.6317(5) 0.077(3) Uani 1 1 d . . . . .
H43A H 0.491729 0.556748 0.587112 0.116 Uiso 1 1 calc R . . . .
H43B H 0.564870 0.518608 0.615546 0.116 Uiso 1 1 calc R . . . .
H43C H 0.528200 0.532979 0.675988 0.116 Uiso 1 1 calc R . . . .
C44 C 0.6577(3) 0.5975(3) 0.8078(3) 0.0418(15) Uani 1 1 d . . . . .
H44A H 0.688704 0.566230 0.841910 0.050 Uiso 1 1 calc R . . . .
H44B H 0.607588 0.592573 0.805062 0.050 Uiso 1 1 calc R . . . .
C45 C 0.6878(3) 0.6571(3) 0.8440(3) 0.0466(16) Uani 1 1 d . . . . .
H45A H 0.688184 0.659625 0.897047 0.070 Uiso 1 1 calc R . . . .
H45B H 0.737655 0.661689 0.847406 0.070 Uiso 1 1 calc R . . . .
H45C H 0.656658 0.687993 0.810612 0.070 Uiso 1 1 calc R . . . .
O50 O 1.10786(16) 0.51111(16) 0.87933(18) 0.0276(8) Uani 1 1 d . . . . .
C50 C 1.1080(3) 0.5443(2) 0.9353(3) 0.0254(12) Uani 1 1 d . . . . .
N50 N 1.1648(2) 0.5694(2) 0.9947(2) 0.0280(11) Uani 1 1 d . . . . .
C51 C 1.2337(3) 0.5770(2) 0.9970(3) 0.0306(13) Uani 1 1 d . . . . .
S50 S 1.25449(7) 0.58629(6) 0.91270(8) 0.0349(3) Uani 1 1 d . . . . .
N51 N 1.2880(2) 0.5837(2) 1.0708(3) 0.0328(11) Uani 1 1 d . . . . .
C52 C 1.3655(3) 0.5986(3) 1.0855(3) 0.0426(16) Uani 1 1 d . . . . .
H52A H 1.384825 0.626804 1.129709 0.051 Uiso 1 1 calc R . . . .
H52B H 1.366461 0.617473 1.037828 0.051 Uiso 1 1 calc R . . . .
C53 C 1.4150(3) 0.5445(3) 1.1059(5) 0.072(2) Uani 1 1 d . . . . .
H53A H 1.464946 0.556066 1.115055 0.108 Uiso 1 1 calc R . . . .
H53B H 1.415020 0.526055 1.153696 0.108 Uiso 1 1 calc R . . . .
H53C H 1.396665 0.516728 1.061859 0.108 Uiso 1 1 calc R . . . .
C54 C 1.2700(3) 0.5814(3) 1.1426(3) 0.0422(15) Uani 1 1 d . . . . .
H54A H 1.313727 0.568836 1.189095 0.051 Uiso 1 1 calc R . . . .
H54B H 1.230857 0.552314 1.133719 0.051 Uiso 1 1 calc R . . . .
C55 C 1.2443(4) 0.6421(3) 1.1596(4) 0.0579(18) Uani 1 1 d . . . . .
H55A H 1.232983 0.639323 1.206297 0.087 Uiso 1 1 calc R . . . .
H55B H 1.283260 0.670738 1.169207 0.087 Uiso 1 1 calc R . . . .
H55C H 1.200490 0.654237 1.113897 0.087 Uiso 1 1 calc R . . . .
N61 N 1.0057(2) 0.55307(19) 0.5929(2) 0.0255(10) Uani 1 1 d . . . . .
C62 C 0.9463(3) 0.5638(2) 0.5236(3) 0.0251(12) Uani 1 1 d . . . . .
C63 C 0.9520(3) 0.5866(2) 0.4556(3) 0.0324(13) Uani 1 1 d . . . . .
H63 H 0.909541 0.593936 0.408968 0.039 Uiso 1 1 calc R . . . .
C64 C 1.0227(3) 0.5983(3) 0.4582(3) 0.0362(14) Uani 1 1 d . . . . .
H64 H 1.028438 0.612978 0.413090 0.043 Uiso 1 1 calc R . . . .
C65 C 1.0842(3) 0.5877(2) 0.5292(3) 0.0324(13) Uani 1 1 d . . . . .
H65 H 1.131935 0.595838 0.532776 0.039 Uiso 1 1 calc R . . . .
C66 C 1.0739(3) 0.5648(2) 0.5948(3) 0.0260(12) Uani 1 1 d . . . . .
O70 O 0.87156(17) 0.52746(15) 0.59002(19) 0.0289(9) Uani 1 1 d . . . . .
C70 C 0.8707(3) 0.5480(2) 0.5240(3) 0.0260(12) Uani 1 1 d . . . . .
N70 N 0.8139(2) 0.5598(2) 0.4566(3) 0.0319(11) Uani 1 1 d . . . . .
C71 C 0.7427(3) 0.5428(2) 0.4380(3) 0.0312(13) Uani 1 1 d . . . . .
S70 S 0.71672(7) 0.47365(6) 0.46199(7) 0.0336(3) Uani 1 1 d . . . . .
N71 N 0.6902(2) 0.5811(2) 0.3922(3) 0.0373(12) Uani 1 1 d . . . . .
C72 C 0.6100(3) 0.5668(3) 0.3579(4) 0.0479(17) Uani 1 1 d . . . . .
H72A H 0.603810 0.523922 0.354761 0.057 Uiso 1 1 calc R . . . .
H72B H 0.586986 0.582479 0.303402 0.057 Uiso 1 1 calc R . . . .
C73 C 0.5708(3) 0.5920(3) 0.4069(4) 0.0575(19) Uani 1 1 d . . . . .
H73A H 0.518900 0.581559 0.382299 0.086 Uiso 1 1 calc R . . . .
H73B H 0.592660 0.575933 0.460576 0.086 Uiso 1 1 calc R . . . .
H73C H 0.575839 0.634478 0.409228 0.086 Uiso 1 1 calc R . . . .
C74 C 0.7122(3) 0.6386(3) 0.3700(4) 0.0492(17) Uani 1 1 d . . . . .
H74A H 0.670518 0.654738 0.324090 0.059 Uiso 1 1 calc R . . . .
H74B H 0.753010 0.632232 0.353585 0.059 Uiso 1 1 calc R . . . .
C75 C 0.7359(4) 0.6830(3) 0.4374(4) 0.068(2) Uani 1 1 d . . . . .
H75A H 0.749676 0.719543 0.419680 0.102 Uiso 1 1 calc R . . . .
H75B H 0.695420 0.690176 0.453177 0.102 Uiso 1 1 calc R . . . .
H75C H 0.777934 0.667664 0.482680 0.102 Uiso 1 1 calc R . . . .
O80 O 1.12357(17) 0.52643(16) 0.72849(19) 0.0316(9) Uani 1 1 d . . . . .
C80 C 1.1383(3) 0.5494(2) 0.6732(3) 0.0282(13) Uani 1 1 d . . . . .
N80 N 1.2040(2) 0.5651(2) 0.6756(3) 0.0317(11) Uani 1 1 d . . . . .
C81 C 1.2701(3) 0.5467(3) 0.7305(3) 0.0350(14) Uani 1 1 d . . . . .
S80 S 1.28784(7) 0.47612(7) 0.77494(8) 0.0374(4) Uani 1 1 d . . . . .
N81 N 1.3265(2) 0.5843(2) 0.7444(3) 0.0465(14) Uani 1 1 d . . . . .
C84 C 1.3121(3) 0.6430(3) 0.7060(4) 0.0524(18) Uani 1 1 d . . . . .
H84A H 1.277712 0.638612 0.649910 0.063 Uiso 1 1 calc R . . . .
H84B H 1.358459 0.658888 0.706918 0.063 Uiso 1 1 calc R . . . .
C85 C 1.2800(4) 0.6865(3) 0.7464(5) 0.079(2) Uani 1 1 d . . . . .
H85A H 1.271734 0.724033 0.718788 0.118 Uiso 1 1 calc R . . . .
H85B H 1.233472 0.671507 0.744547 0.118 Uiso 1 1 calc R . . . .
H85C H 1.314245 0.691789 0.801573 0.118 Uiso 1 1 calc R . . . .
P P 0.49038(10) 0.76388(8) 0.74125(13) 0.0544(5) Uani 1 1 d . U . . .
F2 F 0.4899(3) 0.69369(17) 0.7411(4) 0.0986(14) Uani 1 1 d . U . . .
F3A F 0.5653(10) 0.7684(13) 0.8182(14) 0.098(4) Uani 0.391(15) 1 d . U P A 1
F4A F 0.5373(11) 0.7467(7) 0.6850(12) 0.101(3) Uani 0.391(15) 1 d D U P A 1
F5A F 0.4076(7) 0.7595(7) 0.6714(10) 0.078(3) Uani 0.391(15) 1 d . U P A 1
F6A F 0.4484(9) 0.7489(8) 0.8031(9) 0.095(3) Uani 0.391(15) 1 d . U P A 1
F3B F 0.5454(8) 0.7618(7) 0.8338(7) 0.103(3) Uani 0.609(15) 1 d . U P A 2
F4B F 0.5643(5) 0.7626(6) 0.7278(9) 0.102(3) Uani 0.609(15) 1 d . U P A 2
F5B F 0.4395(8) 0.7667(5) 0.6492(6) 0.107(3) Uani 0.609(15) 1 d . U P A 2
F6B F 0.4200(6) 0.7698(5) 0.7608(11) 0.129(3) Uani 0.609(15) 1 d D U P A 2
F1 F 0.5045(10) 0.8274(7) 0.7190(17) 0.085(4) Uani 0.32(2) 1 d D U P A 1
F1B F 0.4871(7) 0.8347(3) 0.7475(7) 0.104(3) Uani 0.68(2) 1 d D U P A 2
C82A C 1.4061(5) 0.5654(4) 0.7882(6) 0.047(2) Uani 0.741(10) 1 d . . P B 1
H82A H 1.434142 0.576346 0.756779 0.057 Uiso 0.741(10) 1 calc R . P B 1
H82B H 1.408445 0.522523 0.794587 0.057 Uiso 0.741(10) 1 calc R . P B 1
C83A C 1.4406(5) 0.5948(5) 0.8706(6) 0.075(3) Uani 0.741(10) 1 d . . P B 1
H83A H 1.491548 0.582205 0.897778 0.112 Uiso 0.741(10) 1 calc R . P B 1
H83B H 1.438871 0.637235 0.864196 0.112 Uiso 0.741(10) 1 calc R . P B 1
H83C H 1.413217 0.583503 0.901941 0.112 Uiso 0.741(10) 1 calc R . P B 1
C82B C 1.3972(14) 0.5907(13) 0.8274(17) 0.047(2) Uani 0.259(10) 1 d . . P B 2
H82C H 1.407682 0.631645 0.845130 0.057 Uiso 0.259(10) 1 calc R . P B 2
H82D H 1.393688 0.566323 0.869930 0.057 Uiso 0.259(10) 1 calc R . P B 2
C83B C 1.4495(17) 0.5670(16) 0.7964(18) 0.075(3) Uani 0.259(10) 1 d . . P B 2
H83D H 1.498775 0.566635 0.838777 0.112 Uiso 0.259(10) 1 calc R . P B 2
H83E H 1.435232 0.527132 0.777279 0.112 Uiso 0.259(10) 1 calc R . P B 2
H83F H 1.449018 0.591478 0.752849 0.112 Uiso 0.259(10) 1 calc R . P B 2
C90A C 0.9088(8) 0.7475(6) 0.8904(10) 0.123(7) Uani 0.717(16) 1 d . . P C 1
H90A H 0.944788 0.753596 0.944686 0.185 Uiso 0.717(16) 1 calc GR . P C 1
H90B H 0.867246 0.725372 0.891321 0.185 Uiso 0.717(16) 1 calc GR . P C 1
H90C H 0.891726 0.785318 0.865036 0.185 Uiso 0.717(16) 1 calc GR . P C 1
C91A C 0.9476(6) 0.7102(4) 0.8394(6) 0.092(3) Uani 0.717(16) 1 d . U P C 1
C92A C 0.9101(5) 0.6783(4) 0.7644(6) 0.095(3) Uani 0.717(16) 1 d . U P C 1
H92A H 0.858226 0.679318 0.739632 0.114 Uiso 0.717(16) 1 calc R . P C 1
C93A C 0.9475(5) 0.6469(3) 0.7287(6) 0.082(2) Uani 0.717(16) 1 d . U P C 1
H93A H 0.922220 0.626893 0.680287 0.099 Uiso 0.717(16) 1 calc R . P C 1
C94A C 1.0264(5) 0.6456(4) 0.7675(6) 0.092(3) Uani 0.717(16) 1 d . U P C 1
H94A H 1.053312 0.622834 0.745687 0.110 Uiso 0.717(16) 1 calc R . P C 1
C95A C 1.0632(5) 0.6770(4) 0.8359(6) 0.086(3) Uani 0.717(16) 1 d . U P C 1
H95A H 1.115091 0.677484 0.858495 0.103 Uiso 0.717(16) 1 calc R . P C 1
C96A C 1.0240(5) 0.7091(4) 0.8738(6) 0.092(3) Uani 0.717(16) 1 d . U P C 1
H96A H 1.050096 0.729395 0.921808 0.110 Uiso 0.717(16) 1 calc R . P C 1
C90B C 1.037(2) 0.7396(12) 0.9496(18) 0.105(15) Uani 0.283(16) 1 d . . P C 2
H90D H 1.044460 0.781208 0.944268 0.158 Uiso 0.283(16) 1 calc GR . P C 2
H90E H 1.079647 0.723033 0.992331 0.158 Uiso 0.283(16) 1 calc GR . P C 2
H90F H 0.993680 0.734453 0.962013 0.158 Uiso 0.283(16) 1 calc GR . P C 2
C91B C 1.0240(5) 0.7091(4) 0.8738(6) 0.092(3) Uani 0.283(16) 1 d . U P C 2
C92B C 0.9476(6) 0.7102(4) 0.8394(6) 0.095(3) Uani 0.283(16) 1 d . U P C 2
H92B H 0.920709 0.730660 0.863467 0.114 Uiso 0.283(16) 1 calc R . P C 2
C93B C 0.9101(5) 0.6783(4) 0.7644(6) 0.082(2) Uani 0.283(16) 1 d . U P C 2
H93B H 0.858226 0.679318 0.739632 0.099 Uiso 0.283(16) 1 calc R . P C 2
C94B C 0.9475(5) 0.6469(3) 0.7287(6) 0.092(3) Uani 0.283(16) 1 d . U P C 2
H94B H 0.922220 0.626893 0.680287 0.110 Uiso 0.283(16) 1 calc R . P C 2
C95B C 1.0264(5) 0.6456(4) 0.7675(6) 0.086(3) Uani 0.283(16) 1 d . U P C 2
H95B H 1.053312 0.622834 0.745687 0.103 Uiso 0.283(16) 1 calc R . P C 2
C96B C 1.0632(5) 0.6770(4) 0.8359(6) 0.092(3) Uani 0.283(16) 1 d . U P C 2
H96B H 1.115091 0.677484 0.858495 0.110 Uiso 0.283(16) 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
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'
Rb Rb -0.9393 2.9676 '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
N01 Rb O20 55.16(10) . . ?
N01 Rb N31 104.35(11) . . ?
N01 Rb N61 129.43(12) . . ?
O10 Rb N01 56.14(9) . . ?
O10 Rb O20 108.24(9) . . ?
O10 Rb N31 107.76(11) . . ?
O10 Rb N61 103.49(10) . . ?
O20 Rb N31 106.39(10) . . ?
O20 Rb N61 103.80(11) . . ?
N31 Rb N61 126.21(11) . . ?
O40 Rb N01 94.04(10) . . ?
O40 Rb O10 58.06(10) . . ?
O40 Rb O20 141.73(10) . . ?
O40 Rb N31 55.41(10) . . ?
O40 Rb N61 113.98(10) . . ?
O50 Rb N01 94.94(10) . . ?
O50 Rb O10 143.84(10) . . ?
O50 Rb O20 58.41(9) . . ?
O50 Rb N31 54.57(10) . . ?
O50 Rb O40 109.45(9) . . ?
O50 Rb N61 112.21(10) . . ?
O70 Rb N01 114.62(10) . . ?
O70 Rb O10 60.36(10) . . ?
O70 Rb O20 145.79(10) . . ?
O70 Rb N31 107.82(10) . . ?
O70 Rb O40 63.30(9) . . ?
O70 Rb O50 149.52(10) . . ?
O70 Rb N61 54.65(10) . . ?
O80 Rb N01 112.60(11) . . ?
O80 Rb O10 144.47(10) . . ?
O80 Rb O20 59.51(10) . . ?
O80 Rb N31 107.74(11) . . ?
O80 Rb O40 152.20(10) . . ?
O80 Rb O50 62.21(10) . . ?
O80 Rb N61 54.86(10) . . ?
O80 Rb O70 109.27(10) . . ?
O20 In2 S20 87.64(9) . . ?
O20 In2 S50 163.26(10) . . ?
O20 In2 S80 100.89(10) . . ?
S20 In2 S50 94.19(5) . . ?
O50 In2 O20 79.60(13) . . ?
O50 In2 S20 95.54(9) . . ?
O50 In2 S50 83.66(9) . . ?
O50 In2 S80 167.37(9) . . ?
O80 In2 O20 80.80(13) . . ?
O80 In2 S20 168.44(10) . . ?
O80 In2 O50 82.78(12) . . ?
O80 In2 S50 96.98(10) . . ?
O80 In2 S80 84.84(10) . . ?
S80 In2 S20 97.08(5) . . ?
S80 In2 S50 95.41(5) . . ?
O10 In1 S10 88.72(10) . . ?
O10 In1 S40 162.01(9) . . ?
O10 In1 S70 102.21(9) . . ?
O40 In1 O10 78.74(12) . . ?
O40 In1 S10 99.50(9) . . ?
O40 In1 S40 83.40(9) . . ?
O40 In1 S70 170.30(10) . . ?
S40 In1 S10 96.35(5) . . ?
S40 In1 S70 95.04(5) . . ?
O70 In1 O10 81.38(13) . . ?
O70 In1 S10 168.03(10) . . ?
O70 In1 O40 85.21(12) . . ?
O70 In1 S40 95.11(10) . . ?
O70 In1 S70 85.39(9) . . ?
S70 In1 S10 90.18(5) . . ?
C02 N01 Rb 115.7(3) . . ?
C02 N01 C06 117.0(4) . . ?
C06 N01 Rb 118.2(3) . . ?
N01 C02 C03 123.0(4) . . ?
N01 C02 C10 117.1(5) . . ?
C03 C02 C10 119.9(5) . . ?
C02 C03 C04 119.5(5) . . ?
C05 C04 C03 117.9(5) . . ?
C06 C05 C04 119.7(5) . . ?
N01 C06 C05 122.9(4) . . ?
N01 C06 C20 116.1(5) . . ?
C05 C06 C20 121.0(4) . . ?
In1 O10 Rb 93.51(11) . . ?
C10 O10 Rb 120.7(3) . . ?
C10 O10 In1 125.4(3) . . ?
O10 C10 C02 118.5(4) . . ?
O10 C10 N10 127.4(4) . . ?
N10 C10 C02 114.1(5) . . ?
C10 N10 C11 125.2(5) . . ?
N10 C11 S10 122.5(4) . . ?
N11 C11 N10 116.9(5) . . ?
N11 C11 S10 120.3(4) . . ?
C11 S10 In1 96.43(18) . . ?
C11 N11 C12 124.4(5) . . ?
C11 N11 C14 120.4(4) . . ?
C14 N11 C12 115.2(4) . . ?
N11 C12 C13 111.4(5) . . ?
N11 C14 C15 112.2(5) . . ?
In2 O20 Rb 92.68(12) . . ?
C20 O20 Rb 120.9(3) . . ?
C20 O20 In2 126.8(3) . . ?
O20 C20 C06 118.8(4) . . ?
O20 C20 N20 127.7(5) . . ?
N20 C20 C06 113.5(5) . . ?
C20 N20 C21 126.0(5) . . ?
N20 C21 S20 123.8(4) . . ?
N20 C21 N21 116.0(5) . . ?
N21 C21 S20 119.6(4) . . ?
C21 S20 In2 98.10(17) . . ?
C21 N21 C22 122.9(5) . . ?
C21 N21 C24 119.8(4) . . ?
C24 N21 C22 117.3(4) . . ?
N21 C22 C23 111.8(5) . . ?
N21 C24 C25 112.4(6) . . ?
C32 N31 Rb 121.5(3) . . ?
C36 N31 Rb 121.3(3) . . ?
C36 N31 C32 117.3(4) . . ?
N31 C32 C33 123.6(5) . . ?
N31 C32 C40 114.4(5) . . ?
C33 C32 C40 121.9(5) . . ?
C32 C33 C34 118.7(5) . . ?
C35 C34 C33 118.3(5) . . ?
C36 C35 C34 119.3(5) . . ?
N31 C36 C35 122.7(5) . . ?
N31 C36 C50 115.7(5) . . ?
C35 C36 C50 121.6(4) . . ?
In1 O40 Rb 95.08(12) . . ?
C40 O40 Rb 125.3(3) . . ?
C40 O40 In1 131.9(3) . . ?
O40 C40 C32 118.4(4) . . ?
O40 C40 N40 129.2(4) . . ?
N40 C40 C32 112.4(5) . . ?
C40 N40 C41 125.2(5) . . ?
N40 C41 S40 126.7(4) . . ?
N40 C41 N41 113.7(5) . . ?
N41 C41 S40 119.1(4) . . ?
C41 S40 In1 100.47(17) . . ?
C41 N41 C42 121.9(5) . . ?
C41 N41 C44 121.1(4) . . ?
C44 N41 C42 117.0(5) . . ?
N41 C42 C43 110.9(5) . . ?
N41 C44 C45 110.9(5) . . ?
In2 O50 Rb 96.71(11) . . ?
C50 O50 Rb 128.7(3) . . ?
C50 O50 In2 129.9(3) . . ?
O50 C50 C36 116.1(4) . . ?
O50 C50 N50 129.5(5) . . ?
N50 C50 C36 114.3(5) . . ?
C50 N50 C51 125.6(5) . . ?
N50 C51 S50 125.2(4) . . ?
N51 C51 N50 115.3(5) . . ?
N51 C51 S50 119.1(4) . . ?
C51 S50 In2 97.07(17) . . ?
C51 N51 C52 123.6(5) . . ?
C51 N51 C54 119.8(5) . . ?
C52 N51 C54 116.4(4) . . ?
N51 C52 C53 112.1(5) . . ?
N51 C54 C55 111.2(5) . . ?
C62 N61 Rb 121.2(3) . . ?
C62 N61 C66 117.6(5) . . ?
C66 N61 Rb 120.5(3) . . ?
N61 C62 C63 123.2(5) . . ?
N61 C62 C70 115.4(5) . . ?
C63 C62 C70 121.3(4) . . ?
C62 C63 C64 118.6(5) . . ?
C65 C64 C63 118.7(5) . . ?
C64 C65 C66 119.2(5) . . ?
N61 C66 C65 122.6(4) . . ?
N61 C66 C80 114.9(5) . . ?
C65 C66 C80 122.5(5) . . ?
In1 O70 Rb 96.67(12) . . ?
C70 O70 Rb 130.9(3) . . ?
C70 O70 In1 129.6(3) . . ?
O70 C70 C62 116.4(4) . . ?
O70 C70 N70 129.2(5) . . ?
N70 C70 C62 114.4(5) . . ?
C70 N70 C71 125.5(5) . . ?
N70 C71 S70 124.5(4) . . ?
N71 C71 N70 115.4(5) . . ?
N71 C71 S70 119.9(4) . . ?
C71 S70 In1 96.20(16) . . ?
C71 N71 C72 122.8(5) . . ?
C71 N71 C74 119.8(4) . . ?
C74 N71 C72 117.2(4) . . ?
N71 C72 C73 112.4(5) . . ?
N71 C74 C75 113.0(5) . . ?
In2 O80 Rb 98.40(13) . . ?
C80 O80 Rb 131.0(3) . . ?
C80 O80 In2 129.4(3) . . ?
O80 C80 C66 118.0(4) . . ?
O80 C80 N80 128.2(5) . . ?
N80 C80 C66 113.8(5) . . ?
C80 N80 C81 125.5(5) . . ?
N80 C81 S80 125.0(4) . . ?
N81 C81 N80 115.1(5) . . ?
N81 C81 S80 119.5(4) . . ?
C81 S80 In2 94.5(2) . . ?
C81 N81 C84 119.7(5) . . ?
C81 N81 C82A 121.9(6) . . ?
C81 N81 C82B 125.2(11) . . ?
C84 N81 C82A 117.8(5) . . ?
C84 N81 C82B 107.2(11) . . ?
N81 C84 C85 113.1(6) . . ?
F2 P F4A 76.8(6) . . ?
F2 P F5A 86.2(6) . . ?
F2 P F6A 78.2(7) . . ?
F2 P F3B 88.4(6) . . ?
F2 P F1B 174.5(7) . . ?
F3A P F2 94.0(11) . . ?
F3A P F4A 90.5(10) . . ?
F3A P F5A 171.5(11) . . ?
F3A P F6A 87.4(9) . . ?
F5A P F4A 97.8(8) . . ?
F5A P F6A 84.3(7) . . ?
F6A P F4A 154.7(9) . . ?
F3B P F1B 89.1(6) . . ?
F4B P F2 89.2(5) . . ?
F4B P F3B 83.6(6) . . ?
F4B P F1B 95.5(8) . . ?
F5B P F2 92.2(5) . . ?
F5B P F3B 177.3(8) . . ?
F5B P F4B 93.8(6) . . ?
F5B P F6B 89.9(6) . . ?
F5B P F1B 90.5(5) . . ?
F6B P F2 94.6(5) . . ?
F6B P F3B 92.7(7) . . ?
F6B P F4B 174.6(7) . . ?
F6B P F1B 80.5(7) . . ?
F1 P F2 158.3(10) . . ?
F1 P F3A 88.3(12) . . ?
F1 P F4A 81.6(10) . . ?
F1 P F5A 94.7(10) . . ?
F1 P F6A 123.5(12) . . ?
N81 C82A C83A 110.6(8) . . ?
C83B C82B N81 95(2) . . ?
C92A C91A C90A 127.3(10) . . ?
C96A C91A C90A 115.0(10) . . ?
C96A C91A C92A 117.7(10) . . ?
C93A C92A C91A 122.6(10) . . ?
C92A C93A C94A 117.8(10) . . ?
C95A C94A C93A 120.9(10) . . ?
C94A C95A C96A 121.1(10) . . ?
C91A C96A C95A 119.7(10) . . ?
C92B C91B C90B 98.9(18) . . ?
C92B C91B C96B 119.7(10) . . ?
C96B C91B C90B 140.8(18) . . ?
C91B C92B C93B 117.7(10) . . ?
C94B C93B C92B 122.6(10) . . ?
C93B C94B C95B 117.8(10) . . ?
C96B C95B C94B 120.9(10) . . ?
C95B C96B C91B 121.1(10) . . ?
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
Rb N01 2.941(4) . ?
Rb O10 2.897(3) . ?
Rb O20 2.953(3) . ?
Rb N31 2.984(4) . ?
Rb O40 2.851(3) . ?
Rb O50 2.822(3) . ?
Rb N61 3.007(4) . ?
Rb O70 2.799(3) . ?
Rb O80 2.775(3) . ?
In2 O20 2.212(3) . ?
In2 S20 2.5332(14) . ?
In2 O50 2.194(3) . ?
In2 S50 2.5488(14) . ?
In2 O80 2.180(3) . ?
In2 S80 2.5297(14) . ?
In1 O10 2.206(3) . ?
In1 S10 2.5486(14) . ?
In1 O40 2.192(3) . ?
In1 S40 2.5409(15) . ?
In1 O70 2.188(3) . ?
In1 S70 2.5422(13) . ?
N01 C02 1.341(6) . ?
N01 C06 1.355(6) . ?
C02 C03 1.379(7) . ?
C02 C10 1.522(7) . ?
C03 C04 1.384(7) . ?
C04 C05 1.379(8) . ?
C05 C06 1.373(7) . ?
C06 C20 1.521(7) . ?
O10 C10 1.274(6) . ?
C10 N10 1.305(6) . ?
N10 C11 1.349(6) . ?
C11 S10 1.749(6) . ?
C11 N11 1.317(6) . ?
N11 C12 1.481(6) . ?
N11 C14 1.464(7) . ?
C12 C13 1.508(9) . ?
C14 C15 1.505(10) . ?
O20 C20 1.262(6) . ?
C20 N20 1.318(6) . ?
N20 C21 1.338(6) . ?
C21 S20 1.747(6) . ?
C21 N21 1.340(6) . ?
N21 C22 1.488(7) . ?
N21 C24 1.469(7) . ?
C22 C23 1.512(10) . ?
C24 C25 1.501(10) . ?
N31 C32 1.350(6) . ?
N31 C36 1.341(6) . ?
C32 C33 1.373(7) . ?
C32 C40 1.521(6) . ?
C33 C34 1.390(7) . ?
C34 C35 1.389(7) . ?
C35 C36 1.386(7) . ?
C36 C50 1.508(7) . ?
O40 C40 1.263(6) . ?
C40 N40 1.329(6) . ?
N40 C41 1.342(5) . ?
C41 S40 1.729(5) . ?
C41 N41 1.357(6) . ?
N41 C42 1.481(6) . ?
N41 C44 1.472(7) . ?
C42 C43 1.511(8) . ?
C44 C45 1.503(8) . ?
O50 C50 1.259(6) . ?
C50 N50 1.321(6) . ?
N50 C51 1.345(7) . ?
C51 S50 1.746(6) . ?
C51 N51 1.339(6) . ?
N51 C52 1.471(7) . ?
N51 C54 1.481(7) . ?
C52 C53 1.506(8) . ?
C54 C55 1.527(8) . ?
N61 C62 1.343(6) . ?
N61 C66 1.349(6) . ?
C62 C63 1.380(7) . ?
C62 C70 1.526(7) . ?
C63 C64 1.392(7) . ?
C64 C65 1.380(7) . ?
C65 C66 1.383(7) . ?
C66 C80 1.511(7) . ?
O70 C70 1.277(6) . ?
C70 N70 1.304(6) . ?
N70 C71 1.352(6) . ?
C71 S70 1.743(6) . ?
C71 N71 1.341(6) . ?
N71 C72 1.473(7) . ?
N71 C74 1.470(7) . ?
C72 C73 1.500(9) . ?
C74 C75 1.499(9) . ?
O80 C80 1.259(6) . ?
C80 N80 1.319(7) . ?
N80 C81 1.338(6) . ?
C81 S80 1.750(6) . ?
C81 N81 1.332(7) . ?
N81 C84 1.465(8) . ?
N81 C82A 1.497(9) . ?
N81 C82B 1.59(3) . ?
C84 C85 1.505(10) . ?
P F2 1.578(4) . ?
P F3A 1.566(18) . ?
P F4A 1.672(16) . ?
P F5A 1.606(11) . ?
P F6A 1.671(15) . ?
P F3B 1.585(12) . ?
P F4B 1.564(9) . ?
P F5B 1.560(8) . ?
P F6B 1.563(9) . ?
P F1 1.539(17) . ?
P F1B 1.599(8) . ?
C82A C83A 1.518(14) . ?
C82B C83B 1.45(4) . ?
C90A C91A 1.644(17) . ?
C91A C92A 1.447(12) . ?
C91A C96A 1.371(11) . ?
C92A C93A 1.356(13) . ?
C93A C94A 1.417(11) . ?
C94A C95A 1.353(11) . ?
C95A C96A 1.417(13) . ?
C90B C91B 1.46(3) . ?
C91B C92B 1.371(11) . ?
C91B C96B 1.417(13) . ?
C92B C93B 1.447(12) . ?
C93B C94B 1.356(13) . ?
C94B C95B 1.417(11) . ?
C95B C96B 1.353(11) . ?
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
Rb N01 C02 C03 -146.0(5) . . . . ?
Rb N01 C02 C10 32.7(5) . . . . ?
Rb N01 C06 C05 146.4(4) . . . . ?
Rb N01 C06 C20 -30.7(5) . . . . ?
Rb O10 C10 C02 -21.0(6) . . . . ?
Rb O10 C10 N10 161.0(4) . . . . ?
Rb O20 C20 C06 21.7(6) . . . . ?
Rb O20 C20 N20 -158.8(4) . . . . ?
Rb N31 C32 C33 176.0(4) . . . . ?
Rb N31 C32 C40 -4.9(6) . . . . ?
Rb N31 C36 C35 -178.0(4) . . . . ?
Rb N31 C36 C50 3.0(6) . . . . ?
Rb O40 C40 C32 -28.6(6) . . . . ?
Rb O40 C40 N40 153.6(4) . . . . ?
Rb O50 C50 C36 24.7(6) . . . . ?
Rb O50 C50 N50 -159.1(4) . . . . ?
Rb N61 C62 C63 -170.7(4) . . . . ?
Rb N61 C62 C70 8.2(6) . . . . ?
Rb N61 C66 C65 170.8(4) . . . . ?
Rb N61 C66 C80 -7.4(6) . . . . ?
Rb O70 C70 C62 -12.3(7) . . . . ?
Rb O70 C70 N70 170.6(4) . . . . ?
Rb O80 C80 C66 7.2(7) . . . . ?
Rb O80 C80 N80 -176.7(4) . . . . ?
In2 O20 C20 C06 142.7(4) . . . . ?
In2 O20 C20 N20 -37.8(8) . . . . ?
In2 O50 C50 C36 174.5(3) . . . . ?
In2 O50 C50 N50 -9.3(8) . . . . ?
In2 O80 C80 C66 171.9(3) . . . . ?
In2 O80 C80 N80 -12.0(9) . . . . ?
In1 O10 C10 C02 -141.6(4) . . . . ?
In1 O10 C10 N10 40.3(7) . . . . ?
In1 O40 C40 C32 -169.9(3) . . . . ?
In1 O40 C40 N40 12.3(8) . . . . ?
In1 O70 C70 C62 -168.7(3) . . . . ?
In1 O70 C70 N70 14.2(8) . . . . ?
N01 C02 C03 C04 -0.7(9) . . . . ?
N01 C02 C10 O10 -9.0(7) . . . . ?
N01 C02 C10 N10 169.3(5) . . . . ?
N01 C06 C20 O20 6.3(7) . . . . ?
N01 C06 C20 N20 -173.3(4) . . . . ?
C02 N01 C06 C05 0.7(7) . . . . ?
C02 N01 C06 C20 -176.4(4) . . . . ?
C02 C03 C04 C05 -0.4(9) . . . . ?
C02 C10 N10 C11 171.6(5) . . . . ?
C03 C02 C10 O10 169.8(5) . . . . ?
C03 C02 C10 N10 -11.9(7) . . . . ?
C03 C04 C05 C06 1.5(9) . . . . ?
C04 C05 C06 N01 -1.8(9) . . . . ?
C04 C05 C06 C20 175.2(5) . . . . ?
C05 C06 C20 O20 -170.9(5) . . . . ?
C05 C06 C20 N20 9.5(7) . . . . ?
C06 N01 C02 C03 0.5(8) . . . . ?
C06 N01 C02 C10 179.3(4) . . . . ?
C06 C20 N20 C21 -163.1(5) . . . . ?
O10 C10 N10 C11 -10.2(9) . . . . ?
C10 C02 C03 C04 -179.4(5) . . . . ?
C10 N10 C11 S10 -55.0(7) . . . . ?
C10 N10 C11 N11 131.5(6) . . . . ?
N10 C11 S10 In1 62.4(5) . . . . ?
N10 C11 N11 C12 177.7(5) . . . . ?
N10 C11 N11 C14 -2.8(8) . . . . ?
C11 N11 C12 C13 -96.8(7) . . . . ?
C11 N11 C14 C15 -85.2(7) . . . . ?
S10 C11 N11 C12 4.1(8) . . . . ?
S10 C11 N11 C14 -176.5(5) . . . . ?
N11 C11 S10 In1 -124.3(4) . . . . ?
C12 N11 C14 C15 94.3(6) . . . . ?
C14 N11 C12 C13 83.7(7) . . . . ?
O20 C20 N20 C21 17.3(9) . . . . ?
C20 N20 C21 S20 44.3(8) . . . . ?
C20 N20 C21 N21 -144.3(6) . . . . ?
N20 C21 S20 In2 -59.5(5) . . . . ?
N20 C21 N21 C22 -172.7(5) . . . . ?
N20 C21 N21 C24 7.8(8) . . . . ?
C21 N21 C22 C23 -96.2(7) . . . . ?
C21 N21 C24 C25 79.3(7) . . . . ?
S20 C21 N21 C22 -1.0(8) . . . . ?
S20 C21 N21 C24 179.5(5) . . . . ?
N21 C21 S20 In2 129.5(4) . . . . ?
C22 N21 C24 C25 -100.2(6) . . . . ?
C24 N21 C22 C23 83.3(7) . . . . ?
N31 C32 C33 C34 2.6(8) . . . . ?
N31 C32 C40 O40 20.9(7) . . . . ?
N31 C32 C40 N40 -161.0(4) . . . . ?
N31 C36 C50 O50 -16.4(7) . . . . ?
N31 C36 C50 N50 166.8(4) . . . . ?
C32 N31 C36 C35 2.4(7) . . . . ?
C32 N31 C36 C50 -176.6(4) . . . . ?
C32 C33 C34 C35 1.2(8) . . . . ?
C32 C40 N40 C41 163.9(5) . . . . ?
C33 C32 C40 O40 -160.0(5) . . . . ?
C33 C32 C40 N40 18.1(7) . . . . ?
C33 C34 C35 C36 -3.0(8) . . . . ?
C34 C35 C36 N31 1.3(8) . . . . ?
C34 C35 C36 C50 -179.8(5) . . . . ?
C35 C36 C50 O50 164.6(5) . . . . ?
C35 C36 C50 N50 -12.2(7) . . . . ?
C36 N31 C32 C33 -4.4(8) . . . . ?
C36 N31 C32 C40 174.7(4) . . . . ?
C36 C50 N50 C51 -165.8(5) . . . . ?
O40 C40 N40 C41 -18.3(9) . . . . ?
C40 C32 C33 C34 -176.5(5) . . . . ?
C40 N40 C41 S40 -26.0(7) . . . . ?
C40 N40 C41 N41 162.4(5) . . . . ?
N40 C41 S40 In1 53.5(5) . . . . ?
N40 C41 N41 C42 179.8(5) . . . . ?
N40 C41 N41 C44 1.2(7) . . . . ?
C41 N41 C42 C43 92.7(7) . . . . ?
C41 N41 C44 C45 80.6(6) . . . . ?
S40 C41 N41 C42 7.4(7) . . . . ?
S40 C41 N41 C44 -171.1(4) . . . . ?
N41 C41 S40 In1 -135.3(4) . . . . ?
C42 N41 C44 C45 -98.0(5) . . . . ?
C44 N41 C42 C43 -88.8(7) . . . . ?
O50 C50 N50 C51 17.9(9) . . . . ?
C50 N50 C51 S50 29.3(8) . . . . ?
C50 N50 C51 N51 -157.8(5) . . . . ?
N50 C51 S50 In2 -59.0(5) . . . . ?
N50 C51 N51 C52 -173.4(5) . . . . ?
N50 C51 N51 C54 1.0(7) . . . . ?
C51 N51 C52 C53 -98.8(6) . . . . ?
C51 N51 C54 C55 -84.9(6) . . . . ?
S50 C51 N51 C52 -0.1(7) . . . . ?
S50 C51 N51 C54 174.4(4) . . . . ?
N51 C51 S50 In2 128.4(4) . . . . ?
C52 N51 C54 C55 90.0(6) . . . . ?
C54 N51 C52 C53 86.5(7) . . . . ?
N61 C62 C63 C64 0.9(8) . . . . ?
N61 C62 C70 O70 1.3(7) . . . . ?
N61 C62 C70 N70 178.9(5) . . . . ?
N61 C66 C80 O80 1.1(7) . . . . ?
N61 C66 C80 N80 -175.5(5) . . . . ?
C62 N61 C66 C65 0.7(8) . . . . ?
C62 N61 C66 C80 -177.5(4) . . . . ?
C62 C63 C64 C65 -1.2(8) . . . . ?
C62 C70 N70 C71 170.6(5) . . . . ?
C63 C62 C70 O70 -179.7(5) . . . . ?
C63 C62 C70 N70 -2.2(7) . . . . ?
C63 C64 C65 C66 1.2(8) . . . . ?
C64 C65 C66 N61 -1.0(8) . . . . ?
C64 C65 C66 C80 177.1(5) . . . . ?
C65 C66 C80 O80 -177.1(5) . . . . ?
C65 C66 C80 N80 6.3(8) . . . . ?
C66 N61 C62 C63 -0.7(8) . . . . ?
C66 N61 C62 C70 178.3(4) . . . . ?
C66 C80 N80 C81 -166.4(5) . . . . ?
O70 C70 N70 C71 -12.2(9) . . . . ?
C70 C62 C63 C64 -177.9(5) . . . . ?
C70 N70 C71 S70 -39.5(8) . . . . ?
C70 N70 C71 N71 146.2(5) . . . . ?
N70 C71 S70 In1 62.6(5) . . . . ?
N70 C71 N71 C72 172.2(5) . . . . ?
N70 C71 N71 C74 -3.6(7) . . . . ?
C71 N71 C72 C73 98.7(7) . . . . ?
C71 N71 C74 C75 -77.1(7) . . . . ?
S70 C71 N71 C72 -2.3(7) . . . . ?
S70 C71 N71 C74 -178.1(4) . . . . ?
N71 C71 S70 In1 -123.4(4) . . . . ?
C72 N71 C74 C75 106.8(6) . . . . ?
C74 N71 C72 C73 -85.4(7) . . . . ?
O80 C80 N80 C81 17.4(9) . . . . ?
C80 N80 C81 S80 34.5(8) . . . . ?
C80 N80 C81 N81 -152.6(6) . . . . ?
N80 C81 S80 In2 -63.4(5) . . . . ?
N80 C81 N81 C84 5.3(8) . . . . ?
N80 C81 N81 C82A -165.3(6) . . . . ?
N80 C81 N81 C82B 150.3(14) . . . . ?
C81 N81 C84 C85 77.8(7) . . . . ?
C81 N81 C82A C83A -110.7(9) . . . . ?
C81 N81 C82B C83B 112.2(19) . . . . ?
S80 C81 N81 C84 178.7(5) . . . . ?
S80 C81 N81 C82A 8.1(9) . . . . ?
S80 C81 N81 C82B -36.3(15) . . . . ?
N81 C81 S80 In2 123.9(5) . . . . ?
C84 N81 C82A C83A 78.5(9) . . . . ?
C84 N81 C82B C83B -99(2) . . . . ?
C82A N81 C84 C85 -111.3(7) . . . . ?
C82B N81 C84 C85 -72.9(12) . . . . ?
C90A C91A C92A C93A -177.5(10) . . . . ?
C90A C91A C96A C95A 178.5(9) . . . . ?
C91A C92A C93A C94A 0.3(13) . . . . ?
C92A C91A C96A C95A -0.6(13) . . . . ?
C92A C93A C94A C95A -3.1(12) . . . . ?
C93A C94A C95A C96A 4.1(13) . . . . ?
C94A C95A C96A C91A -2.2(13) . . . . ?
C96A C91A C92A C93A 1.5(13) . . . . ?
C90B C91B C92B C93B -173.8(14) . . . . ?
C90B C91B C96B C95B 167(2) . . . . ?
C91B C92B C93B C94B 1.5(13) . . . . ?
C92B C91B C96B C95B -2.2(13) . . . . ?
C92B C93B C94B C95B 0.3(13) . . . . ?
C93B C94B C95B C96B -3.1(12) . . . . ?
C94B C95B C96B C91B 4.1(13) . . . . ?
C96B C91B C92B C93B -0.6(13) . . . . ?
