# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_H2L
_database_code_depnum_ccdc_archive 'CCDC 1955058'
loop_
_audit_author_name
_audit_author_address
'Chien Thang Pham'
;Hanoi University of Science, VNU
Vietnam
;
_audit_update_record             
;
2020-02-04 deposited with the CCDC.	2020-02-07 downloaded from the CCDC.
;
_audit_creation_date             2020-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT340_H2L                 
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01767 Ang.
RESPONSE: The quality of the crystal is not so good, however, it represents
the best possible data after multiple recrystallization attempts. In addition, 
there is a large amount of disorder in the structure.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H25 N5 O2 S2'
_chemical_formula_sum            'C17 H25 N5 O2 S2'
_chemical_formula_weight         395.54
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   17.0884(15)
_cell_length_b                   38.951(4)
_cell_length_c                   12.1957(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8117.6(13)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      3.14
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  0.7086
_exptl_absorpt_correction_T_min  0.6482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1110 before and 0.0970 after correction.
The Ratio of minimum to maximum transmission is 0.9148.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18325
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.740
_diffrn_reflns_theta_min         3.172
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                3471
_reflns_number_total             3816
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 (Bruker)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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)'
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 
;
 Flack x determined using 1233 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3816
_refine_ls_number_restraints     230
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.1222
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+240.2613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2454
_refine_ls_wR_factor_ref         0.2498
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N11B-C14B
 1.5 with sigma of 0.02
 N21-C25
 1.5 with sigma of 0.02
 C26B-C25
 1.5 with sigma of 0.02
 C13B-C12B
 1.5 with sigma of 0.02
 N11B-C12B
 1.5 with sigma of 0.02
 C25A-C24 \\sim C25B-C24
 with sigma of 0.02
 N11A-C11 \\sim N11B-C11
 with sigma of 0.02
 N11B-C11 \\sim N11A-C11
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C12A) = Uanis(C12B)
Uanis(C15A) = Uanis(C14B)
Uanis(C14A) = Uanis(C15B)
Uanis(N11A) = Uanis(N11B)
Uanis(C13A) = Uanis(C13B)
Uanis(C26A) = Uanis(C26B)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N11B)=Sof(C12B)=Sof(H12A)=Sof(H12B)=Sof(C14B)=Sof(H14A)=Sof(H14B)=
 Sof(C15B)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C13B)=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=1-FVAR(1)
 Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C15A)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(N11A)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C14A)=Sof(H14C)=
 Sof(H14D)=FVAR(1)
 Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(2)
 Sof(H24A)=Sof(H24B)=Sof(C25B)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(2)
 Sof(H25I)=Sof(H25J)=Sof(C26B)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(3)
 Sof(H25G)=Sof(H25H)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C24(H24C,H24D), C12B(H12A,H12B), C14B(H14A,H14B), C12A(H12C,
 H12D), C14A(H14C,H14D), C25(H25G,H25H), C25(H25I,H25J)
6.b Aromatic/amide H refined with riding coordinates:
 N20(H20), N10(H10), C5(H5), C3(H3), C4(H4)
6.c Idealised Me refined as rotating group:
 C25B(H25A,H25B,H25C), C13A(H13A,H13B,H13C), C15A(H15A,H15B,H15C), C15B(H15D,
 H15E,H15F), C13B(H13D,H13E,H13F), C25A(H25D,H25E,H25F), C26A(H26A,H26B,H26C),
 C26B(H26D,H26E,H26F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S20 S 0.7636(2) 0.68246(10) 0.4086(6) 0.0610(11) Uani 1 1 d . U . . .
S10 S 0.7779(3) 0.57065(12) 0.8349(6) 0.0745(15) Uani 1 1 d . U . . .
N20 N 0.6706(6) 0.6295(3) 0.3753(12) 0.049(3) Uani 1 1 d . U . . .
H20 H 0.697057 0.613474 0.406585 0.059 Uiso 1 1 calc R . . . .
O20 O 0.5484(5) 0.6434(2) 0.3079(9) 0.054(3) Uani 1 1 d . U . . .
N1 N 0.6076(5) 0.5835(2) 0.5131(10) 0.038(2) Uani 1 1 d . U . . .
O10 O 0.6137(6) 0.5142(3) 0.7005(11) 0.073(4) Uani 1 1 d . U . . .
C20 C 0.5906(7) 0.6262(3) 0.3746(12) 0.039(2) Uani 1 1 d . U . . .
N10 N 0.7064(6) 0.5518(3) 0.6544(11) 0.050(3) Uani 1 1 d . U . . .
H10 H 0.719792 0.566447 0.605020 0.060 Uiso 1 1 calc R . . . .
C5 C 0.4776(7) 0.5932(3) 0.4429(12) 0.043(3) Uani 1 1 d . U . . .
H5 H 0.445068 0.605089 0.395087 0.052 Uiso 1 1 calc R . . . .
C3 C 0.4991(7) 0.5509(3) 0.5838(12) 0.046(3) Uani 1 1 d . U . . .
H3 H 0.480484 0.534546 0.632712 0.055 Uiso 1 1 calc R . . . .
C6 C 0.5579(6) 0.5996(3) 0.4482(11) 0.035(2) Uani 1 1 d . U . . .
C4 C 0.4483(7) 0.5676(3) 0.5142(11) 0.043(3) Uani 1 1 d . U . . .
H4 H 0.395370 0.562045 0.514008 0.051 Uiso 1 1 calc R . . . .
C21 C 0.7129(8) 0.6570(3) 0.3287(14) 0.053(3) Uani 1 1 d . U . . .
C10 C 0.6343(8) 0.5388(3) 0.6503(13) 0.047(3) Uani 1 1 d . U . . .
C2 C 0.5783(7) 0.5587(3) 0.5806(12) 0.041(3) Uani 1 1 d . U . . .
N11B N 0.7781(19) 0.5089(4) 0.749(3) 0.061(6) Uani 0.416(14) 1 d D U P A 2
N21 N 0.7125(9) 0.6581(4) 0.2182(13) 0.073(4) Uani 1 1 d D U . . .
C11 C 0.7636(8) 0.5428(4) 0.7374(11) 0.070(5) Uani 1 1 d D U . . .
C24 C 0.7540(12) 0.6879(6) 0.1639(18) 0.090(6) Uani 1 1 d D U . . .
H24A H 0.799868 0.694700 0.205269 0.108 Uiso 0.54(3) 1 calc R . P B 1
H24B H 0.769446 0.682179 0.089577 0.108 Uiso 0.54(3) 1 calc R . P B 1
H24C H 0.726156 0.694611 0.097997 0.108 Uiso 0.46(3) 1 calc R . P B 2
H24D H 0.755397 0.707376 0.213285 0.108 Uiso 0.46(3) 1 calc R . P B 2
C25B C 0.695(3) 0.7146(10) 0.165(4) 0.121(16) Uani 0.54(3) 1 d D U P B 1
H25A H 0.643819 0.704397 0.158480 0.181 Uiso 0.54(3) 1 calc GR . P B 1
H25B H 0.703314 0.729954 0.104523 0.181 Uiso 0.54(3) 1 calc GR . P B 1
H25C H 0.697930 0.727170 0.232536 0.181 Uiso 0.54(3) 1 calc GR . P B 1
C13A C 0.845(2) 0.5077(10) 0.509(3) 0.099(8) Uani 0.584(14) 1 d . U P A 1
H13A H 0.833353 0.494292 0.445229 0.148 Uiso 0.584(14) 1 calc GR . P A 1
H13B H 0.900342 0.505848 0.524920 0.148 Uiso 0.584(14) 1 calc GR . P A 1
H13C H 0.832289 0.531269 0.495959 0.148 Uiso 0.584(14) 1 calc GR . P A 1
C12B C 0.784(4) 0.4901(15) 0.642(4) 0.087(8) Uani 0.416(14) 1 d D U P A 2
H12A H 0.761387 0.503451 0.582284 0.104 Uiso 0.416(14) 1 calc R . P A 2
H12B H 0.837859 0.484643 0.623770 0.104 Uiso 0.416(14) 1 calc R . P A 2
C14B C 0.827(3) 0.4935(19) 0.837(5) 0.093(8) Uani 0.416(14) 1 d D U P A 2
H14A H 0.816876 0.468958 0.837994 0.111 Uiso 0.416(14) 1 calc R . P A 2
H14B H 0.809876 0.502748 0.906487 0.111 Uiso 0.416(14) 1 calc R . P A 2
C15A C 0.849(2) 0.4873(13) 0.865(4) 0.093(8) Uani 0.584(14) 1 d . U P A 1
H15A H 0.834032 0.464776 0.840271 0.139 Uiso 0.584(14) 1 calc GR . P A 1
H15B H 0.804163 0.498304 0.897761 0.139 Uiso 0.584(14) 1 calc GR . P A 1
H15C H 0.889897 0.485454 0.917953 0.139 Uiso 0.584(14) 1 calc GR . P A 1
N11A N 0.8097(12) 0.5162(5) 0.707(2) 0.061(6) Uani 0.584(14) 1 d D U P A 1
C12A C 0.800(3) 0.4948(12) 0.603(3) 0.087(8) Uani 0.584(14) 1 d . U P A 1
H12C H 0.816301 0.471429 0.618158 0.104 Uiso 0.584(14) 1 calc R . P A 1
H12D H 0.745291 0.494315 0.582846 0.104 Uiso 0.584(14) 1 calc R . P A 1
C14A C 0.8747(16) 0.5069(7) 0.775(2) 0.061(5) Uani 0.584(14) 1 d . U P A 1
H14C H 0.912032 0.493668 0.732455 0.073 Uiso 0.584(14) 1 calc R . P A 1
H14D H 0.900709 0.527447 0.801043 0.073 Uiso 0.584(14) 1 calc R . P A 1
C15B C 0.917(2) 0.4992(10) 0.826(3) 0.061(5) Uani 0.416(14) 1 d . U P A 2
H15D H 0.927280 0.517269 0.774351 0.091 Uiso 0.416(14) 1 calc GR . P A 2
H15E H 0.941620 0.478399 0.800944 0.091 Uiso 0.416(14) 1 calc GR . P A 2
H15F H 0.938443 0.505396 0.896174 0.091 Uiso 0.416(14) 1 calc GR . P A 2
C13B C 0.737(3) 0.4583(13) 0.663(4) 0.099(8) Uani 0.416(14) 1 d D U P A 2
H13D H 0.723863 0.447660 0.594518 0.148 Uiso 0.416(14) 1 calc GR . P A 2
H13E H 0.690473 0.464177 0.701995 0.148 Uiso 0.416(14) 1 calc GR . P A 2
H13F H 0.767901 0.442630 0.706132 0.148 Uiso 0.416(14) 1 calc GR . P A 2
C25A C 0.833(2) 0.6773(15) 0.136(5) 0.14(3) Uani 0.46(3) 1 d D U P B 2
H25D H 0.858872 0.668822 0.200925 0.208 Uiso 0.46(3) 1 calc GR . P B 2
H25E H 0.861667 0.696621 0.108053 0.208 Uiso 0.46(3) 1 calc GR . P B 2
H25F H 0.831375 0.659521 0.081944 0.208 Uiso 0.46(3) 1 calc GR . P B 2
C25 C 0.6760(13) 0.6328(6) 0.1473(17) 0.102(7) Uani 1 1 d D U . . .
H25G H 0.649022 0.643815 0.086854 0.123 Uiso 0.55(3) 1 calc R . P C 1
H25H H 0.638693 0.618920 0.187900 0.123 Uiso 0.55(3) 1 calc R . P C 1
H25I H 0.646799 0.616673 0.192239 0.123 Uiso 0.45(3) 1 calc R . P C 2
H25J H 0.716615 0.619973 0.109697 0.123 Uiso 0.45(3) 1 calc R . P C 2
C26A C 0.745(3) 0.6101(13) 0.104(3) 0.126(11) Uani 0.55(3) 1 d . U P C 1
H26A H 0.779653 0.623908 0.060101 0.190 Uiso 0.55(3) 1 calc GR . P C 1
H26B H 0.725145 0.591537 0.061072 0.190 Uiso 0.55(3) 1 calc GR . P C 1
H26C H 0.774074 0.601007 0.165515 0.190 Uiso 0.55(3) 1 calc GR . P C 1
C26B C 0.621(3) 0.6482(13) 0.062(3) 0.126(11) Uani 0.45(3) 1 d D U P C 2
H26D H 0.579351 0.660251 0.098580 0.190 Uiso 0.45(3) 1 calc GR . P C 2
H26E H 0.599188 0.630179 0.017797 0.190 Uiso 0.45(3) 1 calc GR . P C 2
H26F H 0.649379 0.663865 0.016348 0.190 Uiso 0.45(3) 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S20 C21 1.638(15) . ?
S10 C11 1.628(16) . ?
N20 C20 1.373(16) . ?
N20 C21 1.412(17) . ?
O20 C20 1.276(15) . ?
N1 C6 1.319(14) . ?
N1 C2 1.364(15) . ?
O10 C10 1.189(16) . ?
C20 C6 1.481(17) . ?
N10 C10 1.335(16) . ?
N10 C11 1.449(16) . ?
C5 C6 1.397(16) . ?
C5 C4 1.414(18) . ?
C3 C4 1.377(17) . ?
C3 C2 1.387(16) . ?
C21 N21 1.35(2) . ?
C10 C2 1.498(16) . ?
N11B C11 1.353(19) . ?
N11B C12B 1.51(3) . ?
N11B C14B 1.48(3) . ?
N21 C24 1.51(2) . ?
N21 C25 1.452(18) . ?
C11 N11A 1.353(19) . ?
C24 C25B 1.45(3) . ?
C24 C25A 1.45(4) . ?
C13A C12A 1.47(6) . ?
C12B C13B 1.50(3) . ?
C14B C15B 1.57(7) . ?
C15A C14A 1.41(5) . ?
N11A C12A 1.53(4) . ?
N11A C14A 1.43(3) . ?
C25 C26A 1.57(5) . ?
C25 C26B 1.53(3) . ?

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
C20 N20 C21 125.3(12) . . ?
C6 N1 C2 117.5(10) . . ?
N20 C20 C6 115.8(11) . . ?
O20 C20 N20 121.3(12) . . ?
O20 C20 C6 122.7(11) . . ?
C10 N10 C11 123.8(14) . . ?
C6 C5 C4 116.5(11) . . ?
C4 C3 C2 119.6(12) . . ?
N1 C6 C20 117.0(10) . . ?
N1 C6 C5 125.1(12) . . ?
C5 C6 C20 117.9(10) . . ?
C3 C4 C5 119.2(11) . . ?
N20 C21 S20 119.4(12) . . ?
N21 C21 S20 125.4(12) . . ?
N21 C21 N20 115.0(13) . . ?
O10 C10 N10 124.1(12) . . ?
O10 C10 C2 121.4(12) . . ?
N10 C10 C2 114.4(11) . . ?
N1 C2 C3 122.0(11) . . ?
N1 C2 C10 118.4(11) . . ?
C3 C2 C10 119.6(11) . . ?
C11 N11B C12B 113(3) . . ?
C11 N11B C14B 125(4) . . ?
C14B N11B C12B 113(5) . . ?
C21 N21 C24 117.3(14) . . ?
C21 N21 C25 125.2(15) . . ?
C25 N21 C24 117.5(15) . . ?
N10 C11 S10 116.7(10) . . ?
N11B C11 S10 123.0(18) . . ?
N11B C11 N10 115.9(17) . . ?
N11A C11 S10 128.5(13) . . ?
N11A C11 N10 112.7(16) . . ?
C25B C24 N21 103(2) . . ?
C25A C24 N21 109(2) . . ?
C13B C12B N11B 102(3) . . ?
N11B C14B C15B 116(4) . . ?
C11 N11A C12A 126(3) . . ?
C11 N11A C14A 119(2) . . ?
C14A N11A C12A 115(2) . . ?
C13A C12A N11A 114(3) . . ?
C15A C14A N11A 110(3) . . ?
N21 C25 C26A 105(2) . . ?
N21 C25 C26B 114(3) . . ?

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
N20 H20 O20 0.86 2.54 3.244(16) 139.1 3_565 yes
N10 H10 O20 0.86 2.14 2.899(16) 147.0 3_565 yes

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_KInL
_database_code_depnum_ccdc_archive 'CCDC 1955060'
loop_
_audit_author_name
_audit_author_address
'Chien Thang Pham'
;Hanoi University of Science, VNU
Vietnam
;
_audit_update_record             
;
2020-02-04 deposited with the CCDC.	2020-02-07 downloaded from the CCDC.
;
_audit_creation_date             2020-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT910_KInL                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 32 Note
RESPONSE: Theta min = 3.35 deg & data completeness is 99.5%, which is sufficient 
for a good refinement of data. Most of the missing reflections were automatically 
excluded when the optimized measurement strategy was calculated in order to avoid 
problems related to extinction and saturation common to low theta refelections.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   19.6550(10)
_cell_length_b                   22.5870(10)
_cell_length_c                   18.1150(10)
_cell_angle_alpha                90
_cell_angle_beta                 113.960(10)
_cell_angle_gamma                90
_cell_volume                     7349.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27892
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      3.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9456
_reflns_number_total             14004
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      0.951
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/MeOH/toluene'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RbInL
_database_code_depnum_ccdc_archive 'CCDC 1955059'
loop_
_audit_author_name
_audit_author_address
'Chien Thang Pham'
;Hanoi University of Science, VNU
Vietnam
;
_audit_update_record             
;
2020-02-04 deposited with the CCDC.	2020-02-07 downloaded from the CCDC.
;
_audit_creation_date             2020-02-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT910_RbInL               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 32 Note
RESPONSE: Theta min = 3.36 deg & data completeness is 98.2%, which is sufficient 
for a good refinement of data. Most of the missing reflections were automatically 
excluded when the optimized measurement strategy was calculated in order to avoid 
problems related to extinction and saturation common to low theta refelections.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   19.6010(10)
_cell_length_b                   22.4770(10)
_cell_length_c                   18.1190(10)
_cell_angle_alpha                90
_cell_angle_beta                 113.880(10)
_cell_angle_gamma                90
_cell_volume                     7299.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17924
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.49
_cell_measurement_theta_min      3.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7126
_reflns_number_total             13712
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      0.829
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/MeOH/toluene'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NH4InL
_database_code_depnum_ccdc_archive 'CCDC 1955061'
loop_
_audit_author_name
_audit_author_address
'Chien Thang Pham'
;Hanoi University of Science, VNU
Vietnam
;
_audit_update_record             
;
2020-02-04 deposited with the CCDC.	2020-02-07 downloaded from the CCDC.
;
_audit_creation_date             2020-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT910_NH4InL              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 32 Note
RESPONSE: Theta min = 3.36 deg & data completeness is 99.6%, which is sufficient 
for a good refinement of data. Most of the missing reflections were automatically 
excluded when the optimized measurement strategy was calculated in order to avoid 
problems related to extinction and saturation common to low theta refelections.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   19.6320(10)
_cell_length_b                   22.5450(10)
_cell_length_c                   18.1070(10)
_cell_angle_alpha                90
_cell_angle_beta                 113.960(10)
_cell_angle_gamma                90
_cell_volume                     7323.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27011
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.51
_cell_measurement_theta_min      3.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8789
_reflns_number_total             13967
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      0.854
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/MeOH/toluene'
