# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 
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data_pm182
_database_code_depnum_ccdc_archive 'CCDC 1877242'
loop_
_audit_author_name
_audit_author_address
'Tannaz Ebrahimi'
;The University of British Columbia
Canada
;
_audit_update_record             
;
2018-11-05 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;
_audit_creation_date             2018-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C42.5 H64.25 In N2.75 O3.25, F6 P, 0.99(C7 H8)'
_chemical_formula_sum            'C49.20 H71.86 F6 In N2.77 O3.23 P'
_chemical_formula_weight         1013.63
_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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.279(5)
_cell_length_b                   15.4120(19)
_cell_length_c                   17.904(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.866(4)
_cell_angle_gamma                90
_cell_volume                     10373(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9790
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1595 before and 0.0997 after correction. The Ratio of minimum to maximum transmission is 0.5200. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4242
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51203
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.608
_diffrn_reflns_theta_min         1.902
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Bruker-Nonius Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9450
_reflns_number_total             11948
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.292
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         11948
_refine_ls_number_restraints     742
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0947P)²+11.6175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1675
_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. Restrained distances
 C48A-C43A \\sim C44A-C43A \\sim C45A-C44A \\sim C46A-C45A \\sim C44-C43
 with sigma of 0.01
 C48A-C43A \\sim C44A-C43A \\sim C45A-C44A \\sim C46A-C45A \\sim C47A-C46A
\\sim C48A-C47A
 with sigma of 0.01
 O9-C50 \\sim O9-C53 \\sim O3-C42
 with sigma of 0.01
 C50-C51 \\sim C52-C53 \\sim C51-C52
 with sigma of 0.01
 C43-C49 \\sim C43A-C49A \\sim C43B-C49B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N3 \\sim C37 \\sim C38 \\sim C53 \\sim C51 \\sim O9 \\sim C52 \\sim C50: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C49 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C43A
\\sim C48A \\sim C47A \\sim C46A \\sim C45A \\sim C44A \\sim C49A \\sim C46B
\\sim C47B \\sim C48B \\sim C43B \\sim C44B \\sim C45B: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(C37) = Uanis(C50)
4. Rigid body (RIGU) restrains
 N3, C37, C38, C53, C51, O9, C52, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, C43, C44, C45, C46, C47, C48, C43A, C48A, C47A, C46A, C45A, C44A, C49A,
 C46B, C47B, C48B, C43B, C44B, C45B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(C49)+Sof(H49A)+Sof(H49B)+Sof(H49C)+Sof(C43)+Sof(C44)+Sof(H44)+Sof(C45)+
 Sof(H45)+Sof(C46)+Sof(H46)+Sof(C47)+Sof(H47)+Sof(C48)+Sof(H48)]+1*[Sof(C43A)+
 Sof(C48A)+Sof(H48A)+Sof(C47A)+Sof(H47A)+Sof(C46A)+Sof(H46A)+Sof(C45A)+
 Sof(H45A)+Sof(C44A)+Sof(H44A)+Sof(C49A)+Sof(H49D)+Sof(H49E)+Sof(H49F)]+1*
 [Sof(C46B)+Sof(H46B)+Sof(C47B)+Sof(H47B)+Sof(C48B)+Sof(H48B)+Sof(C43B)+
 Sof(C44B)+Sof(H44B)+Sof(C45B)+Sof(H45B)+Sof(C49B)+Sof(H49G)+Sof(H49H)+
 Sof(H49I)]=1 with esd of 0.005
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(O9)=Sof(C52)=
 Sof(H52A)=Sof(H52B)=Sof(C50)=Sof(H50A)=Sof(H50B)=1-FVAR(1)
 Sof(N3)=Sof(C37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(1)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C43)=Sof(C44)=Sof(H44)=Sof(C45)=
 Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48)=FVAR(2)
 Sof(C43A)=Sof(C48A)=Sof(H48A)=Sof(C47A)=Sof(H47A)=Sof(C46A)=Sof(H46A)=
 Sof(C45A)=Sof(H45A)=Sof(C44A)=Sof(H44A)=Sof(C49A)=Sof(H49D)=Sof(H49E)=
 Sof(H49F)=FVAR(3)
 Sof(C46B)=Sof(H46B)=Sof(C47B)=Sof(H47B)=Sof(C48B)=Sof(H48B)=Sof(C43B)=
 Sof(C44B)=Sof(H44B)=Sof(C45B)=Sof(H45B)=Sof(C49B)=Sof(H49G)=Sof(H49H)=
 Sof(H49I)=FVAR(4)
6.a Free rotating group:
 C49(C43,C44,C45,C46,C47,C48)
6.b Ternary CH refined with riding coordinates:
 C16(H16), C21(H21)
6.c Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C39(H39A,
 H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C53(H53A,H53B),
 C51(H51A,H51B), C52(H52A,H52B), C50(H50A,H50B)
6.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C15(H15), C22(H22), C25(H25), C27(H27), C44(H44), C45(H45),
 C46(H46), C47(H47), C48(H48), C48A(H48A), C47A(H47A), C46A(H46A), C45A(H45A),
 C44A(H44A), C46B(H46B), C47B(H47B), C48B(H48B), C44B(H44B), C45B(H45B)
6.e Fitted hexagon refined as free rotating group:
 C43A(C48A,C47A,C46A,C45A,C44A), C46B(C47B,C48B,C43B,C44B,C45B)
6.f Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C38(H38A,H38B,H38C), C49(H49A,H49B,H49C), C49A(H49D,H49E,H49F),
 C49B(H49G,H49H,H49I)
;
_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 0.14562(2) 0.74304(2) 0.14804(2) 0.03036(10) Uani 1 1 d . . . . .
O1 O 0.13542(6) 0.69288(13) 0.24847(12) 0.0355(5) Uani 1 1 d . . . . .
O2 O 0.10181(6) 0.73140(17) 0.06386(14) 0.0417(6) Uani 1 1 d . . . . .
O3 O 0.16126(7) 0.60667(14) 0.12154(13) 0.0414(5) Uani 1 1 d D . . . .
N1 N 0.19922(7) 0.76889(16) 0.20858(15) 0.0302(5) Uani 1 1 d . . . . .
N2 N 0.17108(7) 0.80729(17) 0.06237(15) 0.0342(6) Uani 1 1 d . . . . .
N3 N 0.1241(3) 0.8732(5) 0.1912(3) 0.0383(13) Uani 0.750(6) 1 d . U P A 1
C1 C 0.16406(12) 0.9043(2) 0.5572(2) 0.0521(10) Uani 1 1 d . . . . .
H1A H 0.140143 0.879854 0.552954 0.078 Uiso 1 1 calc GR . . . .
H1B H 0.163651 0.950528 0.519394 0.078 Uiso 1 1 calc GR . . . .
H1C H 0.171899 0.928237 0.608285 0.078 Uiso 1 1 calc GR . . . .
C2 C 0.19181(12) 0.7622(2) 0.6040(2) 0.0466(9) Uani 1 1 d . . . . .
H2A H 0.198087 0.788584 0.654577 0.070 Uiso 1 1 calc GR . . . .
H2B H 0.209973 0.719601 0.597394 0.070 Uiso 1 1 calc GR . . . .
H2C H 0.168678 0.733344 0.598958 0.070 Uiso 1 1 calc GR . . . .
C3 C 0.18975(10) 0.8332(2) 0.54287(18) 0.0393(7) Uani 1 1 d . . . . .
C4 C 0.22707(10) 0.8730(2) 0.54996(19) 0.0477(9) Uani 1 1 d . . . . .
H4A H 0.226671 0.917987 0.511112 0.071 Uiso 1 1 calc GR . . . .
H4B H 0.244045 0.827604 0.542720 0.071 Uiso 1 1 calc GR . . . .
H4C H 0.234285 0.898781 0.600557 0.071 Uiso 1 1 calc GR . . . .
C5 C 0.17662(9) 0.79352(19) 0.46429(17) 0.0338(7) Uani 1 1 d . . . . .
C6 C 0.14423(10) 0.75017(18) 0.4472(2) 0.0357(7) Uani 1 1 d . . . . .
H6 H 0.130919 0.744804 0.486698 0.043 Uiso 1 1 calc R . . . .
C7 C 0.12977(9) 0.7141(2) 0.37726(19) 0.0355(7) Uani 1 1 d . . . . .
C8 C 0.14922(9) 0.72402(19) 0.31726(18) 0.0323(7) Uani 1 1 d . . . . .
C9 C 0.18301(9) 0.76484(18) 0.33404(18) 0.0307(7) Uani 1 1 d . . . . .
C10 C 0.19568(9) 0.79844(18) 0.40691(16) 0.0316(6) Uani 1 1 d . . . . .
H10 H 0.218351 0.825648 0.416856 0.038 Uiso 1 1 calc R . . . .
C11 C 0.09426(10) 0.6653(2) 0.3643(2) 0.0449(8) Uani 1 1 d . . . . .
C12 C 0.09946(12) 0.5716(3) 0.3393(2) 0.0573(11) Uani 1 1 d . . . . .
H12A H 0.106807 0.572024 0.289714 0.086 Uiso 1 1 calc GR . . . .
H12B H 0.077037 0.539700 0.335232 0.086 Uiso 1 1 calc GR . . . .
H12C H 0.117853 0.543330 0.376880 0.086 Uiso 1 1 calc GR . . . .
C13 C 0.06666(11) 0.7118(4) 0.3038(3) 0.0666(12) Uani 1 1 d . . . . .
H13A H 0.064243 0.772185 0.319181 0.100 Uiso 1 1 calc GR . . . .
H13B H 0.043649 0.682361 0.299007 0.100 Uiso 1 1 calc GR . . . .
H13C H 0.074533 0.710346 0.254850 0.100 Uiso 1 1 calc GR . . . .
C14 C 0.07860(11) 0.6603(3) 0.4368(2) 0.0580(11) Uani 1 1 d . . . . .
H14A H 0.094986 0.628540 0.476004 0.087 Uiso 1 1 calc GR . . . .
H14B H 0.055693 0.630018 0.425797 0.087 Uiso 1 1 calc GR . . . .
H14C H 0.075103 0.719079 0.454859 0.087 Uiso 1 1 calc GR . . . .
C15 C 0.20668(9) 0.7784(2) 0.28122(17) 0.0320(6) Uani 1 1 d . . . . .
H15 H 0.230234 0.796261 0.302294 0.038 Uiso 1 1 calc R . . . .
C16 C 0.22443(8) 0.78732(19) 0.15786(17) 0.0318(6) Uani 1 1 d . . . . .
H16 H 0.228975 0.731687 0.132574 0.038 Uiso 1 1 calc R . . . .
C17 C 0.26034(8) 0.8236(2) 0.19716(17) 0.0333(7) Uani 1 1 d . . . . .
H17A H 0.272433 0.781216 0.234919 0.040 Uiso 1 1 calc R . . . .
H17B H 0.256686 0.877805 0.224364 0.040 Uiso 1 1 calc R . . . .
C18 C 0.28355(9) 0.8421(2) 0.13809(19) 0.0422(8) Uani 1 1 d . . . . .
H18A H 0.306742 0.866022 0.163605 0.051 Uiso 1 1 calc R . . . .
H18B H 0.288032 0.787473 0.112366 0.051 Uiso 1 1 calc R . . . .
C19 C 0.26505(9) 0.9062(3) 0.0802(2) 0.0449(9) Uani 1 1 d . . . . .
H19A H 0.280317 0.918611 0.042600 0.054 Uiso 1 1 calc R . . . .
H19B H 0.261185 0.961225 0.105956 0.054 Uiso 1 1 calc R . . . .
C20 C 0.22931(8) 0.8705(2) 0.03924(18) 0.0361(7) Uani 1 1 d . . . . .
H20A H 0.217482 0.913886 0.002129 0.043 Uiso 1 1 calc R . . . .
H20B H 0.233266 0.817324 0.010947 0.043 Uiso 1 1 calc R . . . .
C21 C 0.20560(8) 0.84970(19) 0.09556(17) 0.0327(7) Uani 1 1 d . . . . .
H21 H 0.200353 0.904996 0.120513 0.039 Uiso 1 1 calc R . . . .
C22 C 0.15892(8) 0.8055(2) -0.00997(17) 0.0347(7) Uani 1 1 d . . . . .
H22 H 0.172818 0.833514 -0.041545 0.042 Uiso 1 1 calc R . . . .
C23 C 0.12610(9) 0.7649(2) -0.04783(19) 0.0347(7) Uani 1 1 d . . . . .
C24 C 0.10010(9) 0.7282(2) -0.01067(19) 0.0349(7) Uani 1 1 d . . . . .
C25 C 0.12154(9) 0.7625(2) -0.12822(19) 0.0349(7) Uani 1 1 d . . . . .
H25 H 0.139158 0.787979 -0.152183 0.042 Uiso 1 1 calc R . . . .
C26 C 0.09244(9) 0.7245(2) -0.17233(18) 0.0359(7) Uani 1 1 d . . . . .
C27 C 0.06743(8) 0.6872(2) -0.13390(19) 0.0380(7) Uani 1 1 d . . . . .
H27 H 0.047370 0.659548 -0.163803 0.046 Uiso 1 1 calc R . . . .
C28 C 0.06972(8) 0.6874(2) -0.05571(19) 0.0354(7) Uani 1 1 d . . . . .
C29 C 0.04072(9) 0.6483(2) -0.0176(2) 0.0422(8) Uani 1 1 d . . . . .
C30 C 0.01104(11) 0.6065(3) -0.0765(2) 0.0589(11) Uani 1 1 d . . . . .
H30A H -0.000478 0.651007 -0.111826 0.088 Uiso 1 1 calc GR . . . .
H30B H -0.006598 0.580035 -0.050323 0.088 Uiso 1 1 calc GR . . . .
H30C H 0.021278 0.561778 -0.104789 0.088 Uiso 1 1 calc GR . . . .
C31 C 0.02355(11) 0.7196(3) 0.0233(3) 0.0551(10) Uani 1 1 d . . . . .
H31A H 0.041790 0.747303 0.061669 0.083 Uiso 1 1 calc GR . . . .
H31B H 0.005295 0.693866 0.048189 0.083 Uiso 1 1 calc GR . . . .
H31C H 0.012591 0.763090 -0.013709 0.083 Uiso 1 1 calc GR . . . .
C32 C 0.05613(11) 0.5771(2) 0.0394(2) 0.0519(9) Uani 1 1 d . . . . .
H32A H 0.065337 0.529595 0.012351 0.078 Uiso 1 1 calc GR . . . .
H32B H 0.037404 0.555066 0.064882 0.078 Uiso 1 1 calc GR . . . .
H32C H 0.075479 0.601394 0.077401 0.078 Uiso 1 1 calc GR . . . .
C33 C 0.08587(10) 0.7225(3) -0.2592(2) 0.0432(8) Uani 1 1 d . . . . .
C34 C 0.11718(12) 0.7595(3) -0.2901(2) 0.0576(12) Uani 1 1 d . . . . .
H34A H 0.120319 0.820816 -0.275926 0.086 Uiso 1 1 calc GR . . . .
H34B H 0.112553 0.754183 -0.345642 0.086 Uiso 1 1 calc GR . . . .
H34C H 0.138830 0.727312 -0.268640 0.086 Uiso 1 1 calc GR . . . .
C35 C 0.07962(11) 0.6285(3) -0.2881(2) 0.0554(10) Uani 1 1 d . . . . .
H35A H 0.100403 0.592977 -0.267154 0.083 Uiso 1 1 calc GR . . . .
H35B H 0.075959 0.627885 -0.343732 0.083 Uiso 1 1 calc GR . . . .
H35C H 0.058526 0.604856 -0.271658 0.083 Uiso 1 1 calc GR . . . .
C36 C 0.05261(11) 0.7771(3) -0.2903(2) 0.0506(9) Uani 1 1 d . . . . .
H36A H 0.032116 0.753398 -0.271563 0.076 Uiso 1 1 calc GR . . . .
H36B H 0.047923 0.775346 -0.346007 0.076 Uiso 1 1 calc GR . . . .
H36C H 0.056625 0.837255 -0.273104 0.076 Uiso 1 1 calc GR . . . .
C37 C 0.12069(19) 0.9129(5) 0.2440(5) 0.0494(17) Uani 0.750(6) 1 d . U P A 1
C38 C 0.11410(16) 0.9628(4) 0.3092(4) 0.0683(19) Uani 0.750(6) 1 d . U P A 1
H38A H 0.120771 1.023482 0.303610 0.103 Uiso 0.750(6) 1 calc GR . P A 1
H38B H 0.128307 0.938855 0.355967 0.103 Uiso 0.750(6) 1 calc GR . P A 1
H38C H 0.088799 0.959484 0.311888 0.103 Uiso 0.750(6) 1 calc GR . P A 1
C39 C 0.17448(11) 0.5430(2) 0.1812(2) 0.0450(8) Uani 1 1 d . . . . .
H39A H 0.159958 0.543840 0.221450 0.054 Uiso 1 1 calc R . . . .
H39B H 0.199589 0.554919 0.204492 0.054 Uiso 1 1 calc R . . . .
C40 C 0.17104(12) 0.4574(2) 0.1402(2) 0.0512(9) Uani 1 1 d . . . . .
H40A H 0.147113 0.431990 0.138045 0.061 Uiso 1 1 calc R . . . .
H40B H 0.189213 0.415615 0.165117 0.061 Uiso 1 1 calc R . . . .
C41 C 0.17707(10) 0.4814(2) 0.0607(2) 0.0472(9) Uani 1 1 d . . . . .
H41A H 0.202744 0.486100 0.059449 0.057 Uiso 1 1 calc R . . . .
H41B H 0.166021 0.438422 0.022352 0.057 Uiso 1 1 calc R . . . .
C42 C 0.15899(11) 0.5677(2) 0.0479(2) 0.0465(9) Uani 1 1 d D . . . .
H42A H 0.170993 0.604645 0.015172 0.056 Uiso 1 1 calc R . . . .
H42B H 0.133815 0.560282 0.022897 0.056 Uiso 1 1 calc R . . . .
P1 P 0.21446(2) 1.04864(5) 0.31292(5) 0.0359(2) Uani 1 1 d . . . . .
F1 F 0.19249(6) 1.01869(15) 0.37578(12) 0.0553(6) Uani 1 1 d . . . . .
F2 F 0.19022(8) 1.13096(17) 0.2947(2) 0.0907(10) Uani 1 1 d . . . . .
F3 F 0.24199(7) 1.09982(16) 0.37590(13) 0.0625(7) Uani 1 1 d . . . . .
F4 F 0.23651(6) 1.07830(17) 0.25094(12) 0.0599(6) Uani 1 1 d . . . . .
F5 F 0.18859(6) 0.99299(18) 0.25062(13) 0.0684(7) Uani 1 1 d . . . . .
F6 F 0.23945(7) 0.96510(14) 0.33235(14) 0.0630(6) Uani 1 1 d . . . . .
C49 C 0.0216(4) 0.9166(12) 0.1658(12) 0.178(13) Uani 0.444(13) 1 d D U P B 1
H49A H 0.040614 0.960012 0.174509 0.267 Uiso 0.444(13) 1 calc GR . P B 1
H49B H 0.029181 0.866581 0.139163 0.267 Uiso 0.444(13) 1 calc GR . P B 1
H49C H 0.016239 0.897834 0.214739 0.267 Uiso 0.444(13) 1 calc GR . P B 1
C43 C -0.0113(3) 0.9559(7) 0.1181(8) 0.099(5) Uani 0.444(13) 1 d DG U P B 1
C44 C -0.0231(3) 1.0387(7) 0.1343(7) 0.084(4) Uani 0.444(13) 1 d DG U P B 1
H44 H -0.010526 1.069878 0.176724 0.101 Uiso 0.444(13) 1 calc R . P B 1
C45 C -0.0531(3) 1.0760(5) 0.0892(7) 0.061(3) Uani 0.444(13) 1 d G U P B 1
H45 H -0.060677 1.132177 0.100997 0.073 Uiso 0.444(13) 1 calc R . P B 1
C46 C -0.0719(3) 1.0309(7) 0.0267(7) 0.092(4) Uani 0.444(13) 1 d G U P B 1
H46 H -0.092237 1.056224 -0.004181 0.110 Uiso 0.444(13) 1 calc R . P B 1
C47 C -0.0606(3) 0.9483(7) 0.0099(8) 0.114(5) Uani 0.444(13) 1 d G U P B 1
H47 H -0.073288 0.917108 -0.032379 0.137 Uiso 0.444(13) 1 calc R . P B 1
C48 C -0.0306(3) 0.9113(6) 0.0553(9) 0.106(6) Uani 0.444(13) 1 d G U P B 1
H48 H -0.023100 0.855014 0.043390 0.127 Uiso 0.444(13) 1 calc R . P B 1
C43A C -0.0111(5) 0.9405(11) 0.1656(14) 0.084(5) Uani 0.247(11) 1 d D U P C 2
C48A C -0.0271(6) 0.9016(9) 0.0978(15) 0.098(6) Uani 0.247(11) 1 d DG U P C 2
H48A H -0.023863 0.841371 0.090108 0.118 Uiso 0.247(11) 1 calc R . P C 2
C47A C -0.0480(7) 0.9507(14) 0.0413(12) 0.113(6) Uani 0.247(11) 1 d DG U P C 2
H47A H -0.058991 0.924113 -0.005097 0.136 Uiso 0.247(11) 1 calc R . P C 2
C46A C -0.0528(7) 1.0388(14) 0.0525(12) 0.099(5) Uani 0.247(11) 1 d DG U P C 2
H46A H -0.067056 1.072430 0.013885 0.119 Uiso 0.247(11) 1 calc R . P C 2
C45A C -0.0367(6) 1.0778(9) 0.1204(13) 0.083(5) Uani 0.247(11) 1 d DG U P C 2
H45A H -0.039992 1.138008 0.128070 0.099 Uiso 0.247(11) 1 calc R . P C 2
C44A C -0.0159(5) 1.0286(11) 0.1769(12) 0.084(5) Uani 0.247(11) 1 d DG U P C 2
H44A H -0.004864 1.055268 0.223276 0.101 Uiso 0.247(11) 1 calc R . P C 2
C49A C 0.0117(10) 0.867(2) 0.203(3) 0.177(16) Uani 0.247(11) 1 d D U P C 2
H49D H -0.003542 0.819193 0.212600 0.265 Uiso 0.247(11) 1 calc GR . P C 2
H49E H 0.025990 0.887403 0.250902 0.265 Uiso 0.247(11) 1 calc GR . P C 2
H49F H 0.027473 0.847641 0.168986 0.265 Uiso 0.247(11) 1 calc GR . P C 2
C53 C 0.1053(5) 0.9245(11) 0.1059(11) 0.072(5) Uani 0.250(6) 1 d D U P A 2
H53A H 0.089777 0.890717 0.065757 0.087 Uiso 0.250(6) 1 calc R . P A 2
H53B H 0.123874 0.953395 0.083079 0.087 Uiso 0.250(6) 1 calc R . P A 2
C51 C 0.1007(6) 0.9975(12) 0.2196(14) 0.088(5) Uani 0.250(6) 1 d D U P A 2
H51A H 0.083340 1.014580 0.251371 0.105 Uiso 0.250(6) 1 calc R . P A 2
H51B H 0.120969 1.038577 0.227724 0.105 Uiso 0.250(6) 1 calc R . P A 2
O9 O 0.1215(8) 0.8679(14) 0.1665(9) 0.056(4) Uani 0.250(6) 1 d D U P A 2
C52 C 0.0841(6) 0.9900(13) 0.1383(11) 0.091(6) Uani 0.250(6) 1 d D U P A 2
H52A H 0.084697 1.046478 0.112236 0.109 Uiso 0.250(6) 1 calc R . P A 2
H52B H 0.059031 0.970999 0.132753 0.109 Uiso 0.250(6) 1 calc R . P A 2
C50 C 0.1126(8) 0.9064(16) 0.2333(14) 0.0494(17) Uani 0.250(6) 1 d D U P A 2
H50A H 0.133633 0.904665 0.274999 0.059 Uiso 0.250(6) 1 calc R . P A 2
H50B H 0.093400 0.872262 0.249463 0.059 Uiso 0.250(6) 1 calc R . P A 2
C46B C -0.0814(3) 1.0076(8) 0.0837(10) 0.091(5) Uani 0.295(9) 1 d . U P D 3
H46B H -0.106147 1.019518 0.077076 0.109 Uiso 0.295(9) 1 calc R . P D 3
C47B C -0.0697(4) 0.9229(7) 0.0774(11) 0.097(5) Uani 0.295(9) 1 d G U P D 3
H47B H -0.086503 0.877056 0.066512 0.117 Uiso 0.295(9) 1 calc R . P D 3
C48B C -0.0335(4) 0.9054(8) 0.0870(11) 0.090(5) Uani 0.295(9) 1 d G U P D 3
H48B H -0.025569 0.847596 0.082755 0.108 Uiso 0.295(9) 1 calc R . P D 3
C43B C -0.0090(3) 0.9726(12) 0.1030(12) 0.100(5) Uani 0.295(9) 1 d DG U P D 3
C44B C -0.0207(4) 1.0572(10) 0.1092(12) 0.092(5) Uani 0.295(9) 1 d G U P D 3
H44B H -0.003922 1.103058 0.120128 0.110 Uiso 0.295(9) 1 calc R . P D 3
C45B C -0.0569(5) 1.0747(6) 0.0996(10) 0.090(6) Uani 0.295(9) 1 d G U P D 3
H45B H -0.064856 1.132520 0.103885 0.108 Uiso 0.295(9) 1 calc R . P D 3
C49B C 0.0303(4) 0.9559(16) 0.128(2) 0.141(15) Uani 0.295(9) 1 d D . P D 3
H49G H 0.037175 0.966384 0.182897 0.212 Uiso 0.295(9) 1 calc GR . P D 3
H49H H 0.043735 0.994984 0.100725 0.212 Uiso 0.295(9) 1 calc GR . P D 3
H49I H 0.035632 0.895595 0.116960 0.212 Uiso 0.295(9) 1 calc GR . P D 3


_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 O1 2.061(2) . ?
In1 O2 2.040(2) . ?
In1 O3 2.260(2) . ?
In1 N1 2.169(3) . ?
In1 N2 2.201(3) . ?
In1 N3 2.353(6) . ?
In1 O9 2.19(2) . ?
O1 C8 1.335(4) . ?
O2 C24 1.324(4) . ?
O3 C39 1.468(4) . ?
O3 C42 1.436(4) . ?
N1 C15 1.286(4) . ?
N1 C16 1.472(4) . ?
N2 C21 1.494(4) . ?
N2 C22 1.291(4) . ?
N3 C37 1.155(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C3 1.525(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.539(5) . ?
C3 C4 1.538(5) . ?
C3 C5 1.530(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.391(5) . ?
C5 C10 1.370(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(5) . ?
C7 C8 1.426(5) . ?
C7 C11 1.533(5) . ?
C8 C9 1.418(5) . ?
C9 C10 1.403(4) . ?
C9 C15 1.443(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.537(5) . ?
C11 C13 1.539(6) . ?
C11 C14 1.529(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C16 H16 1.0000 . ?
C16 C17 1.528(4) . ?
C16 C21 1.544(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.531(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.508(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.527(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.513(4) . ?
C21 H21 1.0000 . ?
C22 H22 0.9500 . ?
C22 C23 1.452(4) . ?
C23 C24 1.415(5) . ?
C23 C25 1.417(5) . ?
C24 C28 1.430(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(4) . ?
C26 C27 1.403(5) . ?
C26 C33 1.528(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(5) . ?
C28 C29 1.532(5) . ?
C29 C30 1.538(5) . ?
C29 C31 1.535(6) . ?
C29 C32 1.539(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.523(6) . ?
C33 C35 1.542(5) . ?
C33 C36 1.540(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.458(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.504(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.529(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.497(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
P1 F1 1.595(2) . ?
P1 F2 1.569(2) . ?
P1 F3 1.599(2) . ?
P1 F4 1.583(2) . ?
P1 F5 1.595(2) . ?
P1 F6 1.602(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C43 1.5074 . ?
C43 C44 1.4023 . ?
C43 C48 1.4029 . ?
C44 H44 0.9500 . ?
C44 C45 1.3964 . ?
C45 H45 0.9500 . ?
C45 C46 1.3962 . ?
C46 H46 0.9500 . ?
C46 C47 1.3958 . ?
C47 H47 0.9500 . ?
C47 C48 1.3964 . ?
C48 H48 0.9500 . ?
C43A C48A 1.3900 . ?
C43A C44A 1.3900 . ?
C43A C49A 1.502(10) . ?
C48A H48A 0.9500 . ?
C48A C47A 1.3900 . ?
C47A H47A 0.9500 . ?
C47A C46A 1.3900 . ?
C46A H46A 0.9500 . ?
C46A C45A 1.3900 . ?
C45A H45A 0.9500 . ?
C45A C44A 1.3900 . ?
C44A H44A 0.9500 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 O9 1.438(10) . ?
C53 C52 1.481(18) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.478(18) . ?
C51 C50 1.482(19) . ?
O9 C50 1.432(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C46B H46B 0.9500 . ?
C46B C47B 1.3900 . ?
C46B C45B 1.3900 . ?
C47B H47B 0.9500 . ?
C47B C48B 1.3900 . ?
C48B H48B 0.9500 . ?
C48B C43B 1.3900 . ?
C43B C44B 1.3900 . ?
C43B C49B 1.511(9) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.3900 . ?
C45B H45B 0.9500 . ?
C49B H49G 0.9800 . ?
C49B H49H 0.9800 . ?
C49B H49I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 In1 O3 86.30(9) . . ?
O1 In1 N1 87.12(9) . . ?
O1 In1 N2 163.36(9) . . ?
O1 In1 N3 84.13(19) . . ?
O1 In1 O9 92.5(6) . . ?
O2 In1 O1 110.29(9) . . ?
O2 In1 O3 88.65(10) . . ?
O2 In1 N1 162.48(10) . . ?
O2 In1 N2 86.28(9) . . ?
O2 In1 N3 91.6(2) . . ?
O2 In1 O9 83.0(6) . . ?
O3 In1 N3 169.9(2) . . ?
N1 In1 O3 90.73(9) . . ?
N1 In1 N2 76.37(10) . . ?
N1 In1 N3 92.1(2) . . ?
N1 In1 O9 98.6(8) . . ?
N2 In1 O3 95.89(10) . . ?
N2 In1 N3 94.2(2) . . ?
O9 In1 O3 170.5(8) . . ?
O9 In1 N2 88.0(7) . . ?
C8 O1 In1 124.27(19) . . ?
C24 O2 In1 128.7(2) . . ?
C39 O3 In1 122.51(19) . . ?
C42 O3 In1 127.5(2) . . ?
C42 O3 C39 109.9(3) . . ?
C15 N1 In1 122.4(2) . . ?
C15 N1 C16 123.7(3) . . ?
C16 N1 In1 113.30(18) . . ?
C21 N2 In1 113.22(18) . . ?
C22 N2 In1 124.5(2) . . ?
C22 N2 C21 122.2(3) . . ?
C37 N3 In1 145.2(6) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C1 C3 C2 109.8(3) . . ?
C1 C3 C4 108.6(3) . . ?
C1 C3 C5 109.3(3) . . ?
C4 C3 C2 107.6(3) . . ?
C5 C3 C2 109.5(3) . . ?
C5 C3 C4 112.0(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C3 121.3(3) . . ?
C10 C5 C3 122.6(3) . . ?
C10 C5 C6 116.1(3) . . ?
C5 C6 H6 117.3 . . ?
C7 C6 C5 125.4(3) . . ?
C7 C6 H6 117.3 . . ?
C6 C7 C8 117.5(3) . . ?
C6 C7 C11 121.7(3) . . ?
C8 C7 C11 120.9(3) . . ?
O1 C8 C7 119.0(3) . . ?
O1 C8 C9 122.8(3) . . ?
C9 C8 C7 118.2(3) . . ?
C8 C9 C15 125.9(3) . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 C15 114.0(3) . . ?
C5 C10 C9 122.5(3) . . ?
C5 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C7 C11 C12 110.2(3) . . ?
C7 C11 C13 110.5(3) . . ?
C12 C11 C13 110.0(3) . . ?
C14 C11 C7 112.0(3) . . ?
C14 C11 C12 107.0(3) . . ?
C14 C11 C13 107.1(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C9 126.8(3) . . ?
N1 C15 H15 116.6 . . ?
C9 C15 H15 116.6 . . ?
N1 C16 H16 107.7 . . ?
N1 C16 C17 115.1(2) . . ?
N1 C16 C21 107.1(2) . . ?
C17 C16 H16 107.7 . . ?
C17 C16 C21 111.2(2) . . ?
C21 C16 H16 107.7 . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C16 C17 C18 109.8(2) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 C17 109.8(3) . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 C20 110.9(3) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 C19 110.6(3) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
N2 C21 C16 105.8(2) . . ?
N2 C21 C20 115.1(2) . . ?
N2 C21 H21 108.3 . . ?
C16 C21 H21 108.3 . . ?
C20 C21 C16 110.9(3) . . ?
C20 C21 H21 108.3 . . ?
N2 C22 H22 116.8 . . ?
N2 C22 C23 126.4(3) . . ?
C23 C22 H22 116.8 . . ?
C24 C23 C22 125.2(3) . . ?
C24 C23 C25 120.3(3) . . ?
C25 C23 C22 114.5(3) . . ?
O2 C24 C23 123.6(3) . . ?
O2 C24 C28 117.7(3) . . ?
C23 C24 C28 118.7(3) . . ?
C23 C25 H25 119.1 . . ?
C26 C25 C23 121.8(3) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C27 116.6(3) . . ?
C25 C26 C33 123.7(3) . . ?
C27 C26 C33 119.6(3) . . ?
C26 C27 H27 117.4 . . ?
C28 C27 C26 125.1(3) . . ?
C28 C27 H27 117.4 . . ?
C24 C28 C29 120.2(3) . . ?
C27 C28 C24 117.4(3) . . ?
C27 C28 C29 122.4(3) . . ?
C28 C29 C30 111.3(3) . . ?
C28 C29 C31 110.0(3) . . ?
C28 C29 C32 110.9(3) . . ?
C30 C29 C32 107.3(3) . . ?
C31 C29 C30 107.4(3) . . ?
C31 C29 C32 109.8(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 C35 110.2(3) . . ?
C26 C33 C36 108.9(3) . . ?
C34 C33 C26 111.9(3) . . ?
C34 C33 C35 108.2(4) . . ?
C34 C33 C36 108.5(3) . . ?
C36 C33 C35 109.1(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C38 176.6(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O3 C39 H39A 110.9 . . ?
O3 C39 H39B 110.9 . . ?
O3 C39 C40 104.2(3) . . ?
H39A C39 H39B 108.9 . . ?
C40 C39 H39A 110.9 . . ?
C40 C39 H39B 110.9 . . ?
C39 C40 H40A 111.1 . . ?
C39 C40 H40B 111.1 . . ?
C39 C40 C41 103.1(3) . . ?
H40A C40 H40B 109.1 . . ?
C41 C40 H40A 111.1 . . ?
C41 C40 H40B 111.1 . . ?
C40 C41 H41A 111.3 . . ?
C40 C41 H41B 111.3 . . ?
H41A C41 H41B 109.2 . . ?
C42 C41 C40 102.2(3) . . ?
C42 C41 H41A 111.3 . . ?
C42 C41 H41B 111.3 . . ?
O3 C42 C41 106.5(3) . . ?
O3 C42 H42A 110.4 . . ?
O3 C42 H42B 110.4 . . ?
C41 C42 H42A 110.4 . . ?
C41 C42 H42B 110.4 . . ?
H42A C42 H42B 108.6 . . ?
F1 P1 F3 90.58(12) . . ?
F1 P1 F5 89.84(13) . . ?
F1 P1 F6 89.25(14) . . ?
F2 P1 F1 90.63(15) . . ?
F2 P1 F3 91.90(17) . . ?
F2 P1 F4 89.61(15) . . ?
F2 P1 F5 91.39(17) . . ?
F2 P1 F6 179.38(19) . . ?
F3 P1 F6 87.50(13) . . ?
F4 P1 F1 179.62(14) . . ?
F4 P1 F3 89.11(13) . . ?
F4 P1 F5 90.45(13) . . ?
F4 P1 F6 90.52(14) . . ?
F5 P1 F3 176.68(16) . . ?
F5 P1 F6 89.21(14) . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C43 C49 H49A 109.5 . . ?
C43 C49 H49B 109.5 . . ?
C43 C49 H49C 109.5 . . ?
C44 C43 C49 121.0 . . ?
C44 C43 C48 118.0 . . ?
C48 C43 C49 121.0 . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.1 . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.1 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.5 . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.1 . . ?
C48 C47 H47 119.9 . . ?
C43 C48 H48 119.4 . . ?
C47 C48 C43 121.1 . . ?
C47 C48 H48 119.4 . . ?
C48A C43A C44A 120.0 . . ?
C48A C43A C49A 101(2) . . ?
C44A C43A C49A 139(2) . . ?
C43A C48A H48A 120.0 . . ?
C47A C48A C43A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C43A C49A H49D 109.5 . . ?
C43A C49A H49E 109.5 . . ?
C43A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
H53A C53 H53B 108.4 . . ?
O9 C53 H53A 110.1 . . ?
O9 C53 H53B 110.1 . . ?
O9 C53 C52 107.9(16) . . ?
C52 C53 H53A 110.1 . . ?
C52 C53 H53B 110.1 . . ?
H51A C51 H51B 109.7 . . ?
C52 C51 H51A 112.0 . . ?
C52 C51 H51B 112.0 . . ?
C52 C51 C50 98.7(17) . . ?
C50 C51 H51A 112.0 . . ?
C50 C51 H51B 112.0 . . ?
C53 O9 In1 123.6(13) . . ?
C50 O9 In1 131.6(14) . . ?
C50 O9 C53 104(2) . . ?
C53 C52 H52A 110.6 . . ?
C53 C52 H52B 110.6 . . ?
C51 C52 C53 105.8(16) . . ?
C51 C52 H52A 110.6 . . ?
C51 C52 H52B 110.6 . . ?
H52A C52 H52B 108.7 . . ?
C51 C50 H50A 109.3 . . ?
C51 C50 H50B 109.3 . . ?
O9 C50 C51 111.5(19) . . ?
O9 C50 H50A 109.3 . . ?
O9 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
C47B C46B H46B 120.0 . . ?
C47B C46B C45B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
C48B C47B C46B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C47B C48B C43B 120.0 . . ?
C43B C48B H48B 120.0 . . ?
C48B C43B C49B 122.1(14) . . ?
C44B C43B C48B 120.0 . . ?
C44B C43B C49B 116.9(14) . . ?
C43B C44B H44B 120.0 . . ?
C45B C44B C43B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C46B C45B H45B 120.0 . . ?
C44B C45B C46B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C43B C49B H49G 109.5 . . ?
C43B C49B H49H 109.5 . . ?
C43B C49B H49I 109.5 . . ?
H49G C49B H49H 109.5 . . ?
H49G C49B H49I 109.5 . . ?
H49H C49B H49I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In1 O1 C8 C7 151.6(2) . . . . ?
In1 O1 C8 C9 -30.0(4) . . . . ?
In1 O2 C24 C23 -25.5(5) . . . . ?
In1 O2 C24 C28 156.2(2) . . . . ?
In1 O3 C39 C40 163.7(2) . . . . ?
In1 O3 C42 C41 172.5(2) . . . . ?
In1 N1 C15 C9 7.2(4) . . . . ?
In1 N1 C16 C17 168.2(2) . . . . ?
In1 N1 C16 C21 44.0(3) . . . . ?
In1 N2 C21 C16 39.4(3) . . . . ?
In1 N2 C21 C20 162.2(2) . . . . ?
In1 N2 C22 C23 2.7(5) . . . . ?
In1 O9 C50 C51 173(2) . . . . ?
O1 C8 C9 C10 178.2(3) . . . . ?
O1 C8 C9 C15 0.0(5) . . . . ?
O2 C24 C28 C27 177.6(3) . . . . ?
O2 C24 C28 C29 -0.7(5) . . . . ?
O3 C39 C40 C41 31.8(4) . . . . ?
N1 C16 C17 C18 -178.5(3) . . . . ?
N1 C16 C21 N2 -53.0(3) . . . . ?
N1 C16 C21 C20 -178.5(2) . . . . ?
N2 C22 C23 C24 7.0(6) . . . . ?
N2 C22 C23 C25 -171.9(3) . . . . ?
C1 C3 C5 C6 -63.0(4) . . . . ?
C1 C3 C5 C10 116.8(4) . . . . ?
C2 C3 C5 C6 57.4(4) . . . . ?
C2 C3 C5 C10 -122.8(4) . . . . ?
C3 C5 C6 C7 178.3(3) . . . . ?
C3 C5 C10 C9 -177.5(3) . . . . ?
C4 C3 C5 C6 176.7(3) . . . . ?
C4 C3 C5 C10 -3.5(4) . . . . ?
C5 C6 C7 C8 -1.6(5) . . . . ?
C5 C6 C7 C11 178.3(3) . . . . ?
C6 C5 C10 C9 2.3(4) . . . . ?
C6 C7 C8 O1 -177.6(3) . . . . ?
C6 C7 C8 C9 4.0(4) . . . . ?
C6 C7 C11 C12 -120.7(4) . . . . ?
C6 C7 C11 C13 117.6(4) . . . . ?
C6 C7 C11 C14 -1.6(5) . . . . ?
C7 C8 C9 C10 -3.4(4) . . . . ?
C7 C8 C9 C15 178.4(3) . . . . ?
C8 C7 C11 C12 59.3(4) . . . . ?
C8 C7 C11 C13 -62.4(4) . . . . ?
C8 C7 C11 C14 178.3(3) . . . . ?
C8 C9 C10 C5 0.2(5) . . . . ?
C8 C9 C15 N1 11.9(5) . . . . ?
C10 C5 C6 C7 -1.6(5) . . . . ?
C10 C9 C15 N1 -166.4(3) . . . . ?
C11 C7 C8 O1 2.5(5) . . . . ?
C11 C7 C8 C9 -175.9(3) . . . . ?
C15 N1 C16 C17 -2.9(4) . . . . ?
C15 N1 C16 C21 -127.1(3) . . . . ?
C15 C9 C10 C5 178.6(3) . . . . ?
C16 N1 C15 C9 177.5(3) . . . . ?
C16 C17 C18 C19 58.9(4) . . . . ?
C17 C16 C21 N2 -179.6(3) . . . . ?
C17 C16 C21 C20 54.9(3) . . . . ?
C17 C18 C19 C20 -60.0(4) . . . . ?
C18 C19 C20 C21 58.3(4) . . . . ?
C19 C20 C21 N2 -175.0(3) . . . . ?
C19 C20 C21 C16 -55.0(3) . . . . ?
C21 N2 C22 C23 178.9(3) . . . . ?
C21 C16 C17 C18 -56.4(3) . . . . ?
C22 N2 C21 C16 -137.1(3) . . . . ?
C22 N2 C21 C20 -14.3(4) . . . . ?
C22 C23 C24 O2 4.2(5) . . . . ?
C22 C23 C24 C28 -177.6(3) . . . . ?
C22 C23 C25 C26 178.3(3) . . . . ?
C23 C24 C28 C27 -0.7(5) . . . . ?
C23 C24 C28 C29 -179.0(3) . . . . ?
C23 C25 C26 C27 -0.6(5) . . . . ?
C23 C25 C26 C33 178.3(3) . . . . ?
C24 C23 C25 C26 -0.7(5) . . . . ?
C24 C28 C29 C30 -178.9(3) . . . . ?
C24 C28 C29 C31 62.1(4) . . . . ?
C24 C28 C29 C32 -59.6(4) . . . . ?
C25 C23 C24 O2 -176.9(3) . . . . ?
C25 C23 C24 C28 1.3(5) . . . . ?
C25 C26 C27 C28 1.2(5) . . . . ?
C25 C26 C33 C34 5.8(5) . . . . ?
C25 C26 C33 C35 126.2(4) . . . . ?
C25 C26 C33 C36 -114.2(4) . . . . ?
C26 C27 C28 C24 -0.6(5) . . . . ?
C26 C27 C28 C29 177.7(3) . . . . ?
C27 C26 C33 C34 -175.4(3) . . . . ?
C27 C26 C33 C35 -55.0(4) . . . . ?
C27 C26 C33 C36 64.6(4) . . . . ?
C27 C28 C29 C30 2.8(5) . . . . ?
C27 C28 C29 C31 -116.1(4) . . . . ?
C27 C28 C29 C32 122.2(3) . . . . ?
C33 C26 C27 C28 -177.6(3) . . . . ?
C39 O3 C42 C41 -9.6(4) . . . . ?
C39 C40 C41 C42 -37.3(4) . . . . ?
C40 C41 C42 O3 29.0(4) . . . . ?
C42 O3 C39 C40 -14.3(4) . . . . ?
C49 C43 C44 C45 178.5 . . . . ?
C49 C43 C48 C47 -178.5 . . . . ?
C43 C44 C45 C46 0.1 . . . . ?
C44 C43 C48 C47 0.3 . . . . ?
C44 C45 C46 C47 0.2 . . . . ?
C45 C46 C47 C48 -0.2 . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C48 C43 C44 C45 -0.3 . . . . ?
C43A C48A C47A C46A 0.0 . . . . ?
C48A C43A C44A C45A 0.0 . . . . ?
C48A C47A C46A C45A 0.0 . . . . ?
C47A C46A C45A C44A 0.0 . . . . ?
C46A C45A C44A C43A 0.0 . . . . ?
C44A C43A C48A C47A 0.0 . . . . ?
C49A C43A C48A C47A -173(2) . . . . ?
C49A C43A C44A C45A 169(3) . . . . ?
C53 O9 C50 C51 -17(3) . . . . ?
O9 C53 C52 C51 26(3) . . . . ?
C52 C53 O9 In1 165.6(18) . . . . ?
C52 C53 O9 C50 -6(3) . . . . ?
C52 C51 C50 O9 32(3) . . . . ?
C50 C51 C52 C53 -33(2) . . . . ?
C46B C47B C48B C43B 0.0 . . . . ?
C47B C46B C45B C44B 0.0 . . . . ?
C47B C48B C43B C44B 0.0 . . . . ?
C47B C48B C43B C49B 169(2) . . . . ?
C48B C43B C44B C45B 0.0 . . . . ?
C43B C44B C45B C46B 0.0 . . . . ?
C45B C46B C47B C48B 0.0 . . . . ?
C49B C43B C44B C45B -169(2) . . . . ?

# start Validation Reply Form
_vrf_PLAT973_pm182               
;
PROBLEM: Check Calcd Positive Resid. Density on       In1       2.19 eA-3  
RESPONSE: This extra electron density is adjacent the In atom, it is likely a
Fourier truncation error.

;
# end Validation Reply Form

_olex2_diffrn_ambient_temperature_device Kryoflex
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_pm193mc_sq_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 1877243'
loop_
_audit_author_name
_audit_author_address
'Tannaz Ebrahimi'
;The University of British Columbia
Canada
;
_audit_update_record             
;
2018-11-05 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;
_audit_creation_date             2018-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 Sb, C44 H68 In N2 O4'
_chemical_formula_sum            'C44 H68 F6 In N2 O4 Sb'
_chemical_formula_weight         1039.57
_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'
Sb Sb -0.5866 1.5461 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.115(3)
_cell_length_b                   10.3591(9)
_cell_length_c                   41.932(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.098(6)
_cell_angle_gamma                90
_cell_volume                     11517(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.53
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.656
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1736 before and 0.0532 after correction. The Ratio of minimum to maximum transmission is 0.8941. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            60629
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        22.478
_diffrn_reflns_theta_max         22.478
_diffrn_reflns_theta_min         1.645
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker-Nonius Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5277
_reflns_number_total             7517
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         7517
_refine_ls_number_restraints     1285
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0851P)²+38.0158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1796
_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. Restrained distances
 C13-C12 \\sim C14-C12 \\sim C11-C12 \\sim C11A-C12 \\sim C13A-C12 \\sim
C14A-C12
 with sigma of 0.02
 C14A-C11A \\sim C11A-C13A \\sim C13A-C14A
 with sigma of 0.01
 C42A-C41A \\sim C42-C41 \\sim C43-C42A \\sim C43A-C42 \\sim C44-C43A \\sim
C44A-C43
 with sigma of 0.01
 O3-C44A \\sim O3-C44 \\sim O3-C41A \\sim O3-C41
 with sigma of 0.01
 C36-C34 \\sim C35-C34 \\sim C34-C33 \\sim C36A-C34A \\sim C35A-C34A \\sim
C34A-C33A
 with sigma of 0.01
 C27-C34 \\sim C27-C34A
 with sigma of 0.01
 Sb1-F4 \\sim Sb1-F6 \\sim Sb1-F5 \\sim Sb1-F1 \\sim Sb1-F3 \\sim Sb1-F2
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
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(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C13A)=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(1)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(1)
 Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43)=Sof(H43C)=Sof(H43D)=1-FVAR(2)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43A)=Sof(H43A)=Sof(H43B)=FVAR(2)
 Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(C35A)=Sof(H35D)=
 Sof(H35E)=Sof(H35F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(3)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(C35)=Sof(H35A)=Sof(H35B)=
 Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(3)
 Fixed Sof: C41(0.5) H41A(0.5) H41B(0.5) C44(0.5) H44A(0.5) H44B(0.5)
 C41A(0.5) H41C(0.5) H41D(0.5) C44A(0.5) H44C(0.5) H44D(0.5)
6.a Ternary CH refined with riding coordinates:
 C15(H15), C20(H20)
6.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C37(H37A,
 H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
 C42(H42A,H42B), C43A(H43A,H43B), C44(H44A,H44B), C41A(H41C,H41D), C42A(H42C,
 H42D), C43(H43C,H43D), C44A(H44C,H44D)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C21(H21), C22(H22), C24(H24), C26(H26)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C11A(H11D,H11E,H11F), C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F),
 C33A(H33D,H33E,H33F), C35A(H35D,H35E,H35F), C36A(H36D,H36E,H36F)
;
_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
Sb1 Sb 0.20925(3) 1.06594(8) 0.56795(2) 0.1359(3) Uani 1 1 d D U . A 1
F1 F 0.1874(5) 1.2080(8) 0.5851(2) 0.304(6) Uani 1 1 d D U . . .
F2 F 0.2450(5) 1.0152(12) 0.60750(18) 0.306(5) Uani 1 1 d D U . . .
F3 F 0.2635(3) 1.1566(8) 0.5605(2) 0.228(3) Uani 1 1 d D U . . .
F4 F 0.2384(3) 0.9283(6) 0.5517(2) 0.217(3) Uani 1 1 d D U . . .
F5 F 0.1794(3) 1.1233(10) 0.52806(15) 0.252(4) Uani 1 1 d D U . . .
F6 F 0.1621(4) 0.9557(9) 0.5769(4) 0.321(6) Uani 1 1 d D U . . .
In1 In 0.35089(2) 0.58416(5) 0.61627(2) 0.0831(2) Uani 1 1 d . U . . .
O1 O 0.42090(16) 0.5162(6) 0.61443(12) 0.1045(16) Uani 1 1 d . U . . .
O2 O 0.35905(16) 0.6765(5) 0.66019(11) 0.0926(14) Uani 1 1 d . U . . .
O3 O 0.3355(2) 0.3961(6) 0.64106(14) 0.1100(16) Uani 1 1 d D U . . .
O4 O 0.3714(2) 0.7709(6) 0.59303(14) 0.1081(16) Uani 1 1 d . U . . .
N1 N 0.32309(19) 0.4927(6) 0.56930(13) 0.0861(16) Uani 1 1 d . U . . .
N2 N 0.27224(18) 0.6452(6) 0.60512(14) 0.0826(15) Uani 1 1 d . U . . .
C1 C 0.4048(3) 0.8359(11) 0.7579(2) 0.149(4) Uani 1 1 d . U . . .
H1A H 0.399811 0.929450 0.755990 0.224 Uiso 1 1 calc GR . . . .
H1B H 0.439361 0.817620 0.769593 0.224 Uiso 1 1 calc GR . . . .
H1C H 0.380925 0.799081 0.770065 0.224 Uiso 1 1 calc GR . . . .
C2 C 0.3957(3) 0.7743(9) 0.7231(2) 0.105(2) Uani 1 1 d . U . . .
C3 C 0.4311(3) 0.8423(10) 0.7046(2) 0.131(3) Uani 1 1 d . U . . .
H3A H 0.426493 0.806166 0.682580 0.196 Uiso 1 1 calc GR . . . .
H3B H 0.466125 0.829553 0.716151 0.196 Uiso 1 1 calc GR . . . .
H3C H 0.423423 0.934820 0.703202 0.196 Uiso 1 1 calc GR . . . .
C4 C 0.4113(3) 0.6340(10) 0.7283(2) 0.125(3) Uani 1 1 d . U . . .
H4A H 0.387243 0.588542 0.738802 0.187 Uiso 1 1 calc GR . . . .
H4B H 0.445087 0.629137 0.742359 0.187 Uiso 1 1 calc GR . . . .
H4C H 0.411722 0.593753 0.707258 0.187 Uiso 1 1 calc GR . . . .
C5 C 0.3414(3) 0.7888(7) 0.70499(17) 0.0848(18) Uani 1 1 d . U . . .
C6 C 0.3063(3) 0.8520(8) 0.71898(18) 0.091(2) Uani 1 1 d . U . . .
H6 H 0.317114 0.884562 0.740486 0.109 Uiso 1 1 calc R . . . .
C7 C 0.2562(3) 0.8709(7) 0.70361(18) 0.0877(19) Uani 1 1 d . U . . .
C8 C 0.2418(3) 0.8226(7) 0.67267(17) 0.0854(19) Uani 1 1 d . U . . .
H8 H 0.207989 0.835461 0.661305 0.102 Uiso 1 1 calc R . . . .
C9 C 0.2746(2) 0.7552(7) 0.65710(16) 0.0807(18) Uani 1 1 d . U . . .
C10 C 0.3251(3) 0.7377(7) 0.67360(16) 0.0798(18) Uani 1 1 d . U . . .
C11 C 0.2416(5) 0.9778(17) 0.7556(3) 0.136(5) Uani 0.807(15) 1 d D U P B 1
H11A H 0.246737 0.899322 0.768962 0.204 Uiso 0.807(15) 1 calc GR . P B 1
H11B H 0.218864 1.036266 0.763994 0.204 Uiso 0.807(15) 1 calc GR . P B 1
H11C H 0.274117 1.020678 0.756610 0.204 Uiso 0.807(15) 1 calc GR . P B 1
C12 C 0.2183(3) 0.9421(8) 0.72010(19) 0.105(2) Uani 1 1 d D U . . .
C13 C 0.2005(6) 1.0651(12) 0.7008(3) 0.139(5) Uani 0.807(15) 1 d D U P B 1
H13A H 0.229848 1.116779 0.698557 0.208 Uiso 0.807(15) 1 calc GR . P B 1
H13B H 0.179176 1.115403 0.712424 0.208 Uiso 0.807(15) 1 calc GR . P B 1
H13C H 0.181101 1.041861 0.679144 0.208 Uiso 0.807(15) 1 calc GR . P B 1
C14 C 0.1724(5) 0.8546(14) 0.7203(4) 0.137(5) Uani 0.807(15) 1 d D U P B 1
H14A H 0.155161 0.835834 0.697818 0.206 Uiso 0.807(15) 1 calc GR . P B 1
H14B H 0.149048 0.898546 0.731654 0.206 Uiso 0.807(15) 1 calc GR . P B 1
H14C H 0.183752 0.773632 0.731586 0.206 Uiso 0.807(15) 1 calc GR . P B 1
C15 C 0.2477(3) 0.6125(9) 0.57156(19) 0.108(3) Uani 1 1 d . U . . .
H15 H 0.259005 0.682316 0.558249 0.129 Uiso 1 1 calc R . . . .
C16 C 0.1911(2) 0.6221(10) 0.56316(18) 0.108(3) Uani 1 1 d . U . . .
H16A H 0.180945 0.711009 0.567580 0.130 Uiso 1 1 calc R . . . .
H16B H 0.176765 0.562544 0.577272 0.130 Uiso 1 1 calc R . . . .
C17 C 0.1699(3) 0.5893(12) 0.5279(2) 0.153(4) Uani 1 1 d . U . . .
H17A H 0.132757 0.583483 0.524527 0.184 Uiso 1 1 calc R . . . .
H17B H 0.177855 0.660740 0.514070 0.184 Uiso 1 1 calc R . . . .
C18 C 0.1883(3) 0.4733(11) 0.5173(2) 0.133(3) Uani 1 1 d . U . . .
H18A H 0.175796 0.465286 0.493477 0.160 Uiso 1 1 calc R . . . .
H18B H 0.174338 0.400218 0.527818 0.160 Uiso 1 1 calc R . . . .
C19 C 0.2455(2) 0.4625(8) 0.52480(18) 0.095(2) Uani 1 1 d . U . . .
H19A H 0.255418 0.373222 0.520573 0.114 Uiso 1 1 calc R . . . .
H19B H 0.259558 0.521362 0.510371 0.114 Uiso 1 1 calc R . . . .
C20 C 0.2663(2) 0.4968(10) 0.55966(19) 0.106(3) Uani 1 1 d . U . . .
H20 H 0.254709 0.425892 0.572486 0.127 Uiso 1 1 calc R . . . .
C21 C 0.2520(2) 0.7124(7) 0.62442(17) 0.086(2) Uani 1 1 d . U . . .
H21 H 0.217974 0.737458 0.616391 0.103 Uiso 1 1 calc R . . . .
C22 C 0.3509(3) 0.4321(8) 0.55327(19) 0.091(2) Uani 1 1 d . U . . .
H22 H 0.334012 0.391215 0.533745 0.109 Uiso 1 1 calc R . . . .
C23 C 0.4050(2) 0.4182(7) 0.56131(19) 0.0842(19) Uani 1 1 d . U . . .
C24 C 0.4249(3) 0.3550(7) 0.53723(19) 0.090(2) Uani 1 1 d . U . . .
H24 H 0.402563 0.324757 0.518151 0.108 Uiso 1 1 calc R . . . .
C25 C 0.4764(3) 0.3353(8) 0.5405(2) 0.091(2) Uani 1 1 d . U . . .
C26 C 0.5062(3) 0.3823(8) 0.5691(2) 0.100(2) Uani 1 1 d . U . . .
H26 H 0.541447 0.368253 0.571986 0.120 Uiso 1 1 calc R . . . .
C27 C 0.4899(3) 0.4484(8) 0.5943(2) 0.096(2) Uani 1 1 d D U . . .
C28 C 0.4368(2) 0.4632(8) 0.59056(19) 0.088(2) Uani 1 1 d . U . . .
C29 C 0.4613(4) 0.2300(12) 0.4848(3) 0.163(4) Uani 1 1 d . U . . .
H29A H 0.444695 0.309419 0.475446 0.244 Uiso 1 1 calc GR . . . .
H29B H 0.436070 0.170252 0.489923 0.244 Uiso 1 1 calc GR . . . .
H29C H 0.478642 0.189663 0.469065 0.244 Uiso 1 1 calc GR . . . .
C30 C 0.4988(3) 0.2615(9) 0.5152(2) 0.110(2) Uani 1 1 d . U . . .
C31 C 0.5429(4) 0.3404(10) 0.5071(3) 0.146(4) Uani 1 1 d . U . . .
H31A H 0.530948 0.426760 0.499681 0.219 Uiso 1 1 calc GR . . . .
H31B H 0.555909 0.296683 0.489841 0.219 Uiso 1 1 calc GR . . . .
H31C H 0.569836 0.347754 0.526654 0.219 Uiso 1 1 calc GR . . . .
C32 C 0.5224(4) 0.1362(9) 0.5314(3) 0.134(3) Uani 1 1 d . U . . .
H32A H 0.551113 0.157662 0.549075 0.201 Uiso 1 1 calc GR . . . .
H32B H 0.534001 0.082669 0.515192 0.201 Uiso 1 1 calc GR . . . .
H32C H 0.497160 0.088616 0.540395 0.201 Uiso 1 1 calc GR . . . .
C33 C 0.5808(17) 0.400(8) 0.6253(16) 0.140(15) Uani 0.25(4) 1 d D U P C 1
H33A H 0.582900 0.312748 0.634293 0.210 Uiso 0.25(4) 1 calc GR . P C 1
H33B H 0.607898 0.453356 0.637993 0.210 Uiso 0.25(4) 1 calc GR . P C 1
H33C H 0.584417 0.397011 0.602525 0.210 Uiso 0.25(4) 1 calc GR . P C 1
C34 C 0.5292(12) 0.460(5) 0.6269(6) 0.120(8) Uani 0.25(4) 1 d D U P C 1
C35 C 0.5064(19) 0.374(8) 0.6501(12) 0.131(13) Uani 0.25(4) 1 d D U P C 1
H35A H 0.470102 0.389665 0.646679 0.196 Uiso 0.25(4) 1 calc GR . P C 1
H35B H 0.522492 0.393275 0.672712 0.196 Uiso 0.25(4) 1 calc GR . P C 1
H35C H 0.512249 0.282678 0.645477 0.196 Uiso 0.25(4) 1 calc GR . P C 1
C36 C 0.532(2) 0.609(5) 0.628(2) 0.139(13) Uani 0.25(4) 1 d D U P C 1
H36A H 0.549571 0.638770 0.610641 0.209 Uiso 0.25(4) 1 calc GR . P C 1
H36B H 0.550853 0.637658 0.648970 0.209 Uiso 0.25(4) 1 calc GR . P C 1
H36C H 0.498018 0.644990 0.623445 0.209 Uiso 0.25(4) 1 calc GR . P C 1
C37 C 0.3700(5) 0.8930(10) 0.6061(3) 0.150(4) Uani 1 1 d . U . . .
H37A H 0.391689 0.896145 0.628219 0.180 Uiso 1 1 calc R . . . .
H37B H 0.335075 0.914570 0.607764 0.180 Uiso 1 1 calc R . . . .
C38 C 0.3883(5) 0.9874(12) 0.5845(3) 0.175(4) Uani 1 1 d . U . . .
H38A H 0.359762 1.035826 0.571197 0.210 Uiso 1 1 calc R . . . .
H38B H 0.412150 1.049422 0.597464 0.210 Uiso 1 1 calc R . . . .
C39 C 0.4136(5) 0.9081(11) 0.5637(3) 0.158(4) Uani 1 1 d . U . . .
H39A H 0.450413 0.904792 0.572581 0.189 Uiso 1 1 calc R . . . .
H39B H 0.407581 0.943113 0.541237 0.189 Uiso 1 1 calc R . . . .
C40 C 0.3906(5) 0.7771(11) 0.5640(3) 0.155(4) Uani 1 1 d . U . . .
H40A H 0.363103 0.765133 0.544580 0.186 Uiso 1 1 calc R . . . .
H40B H 0.416298 0.709181 0.564023 0.186 Uiso 1 1 calc R . . . .
C41 C 0.2999(9) 0.388(3) 0.6611(6) 0.149(7) Uani 0.5 1 d D U P D 1
H41A H 0.266270 0.418310 0.649574 0.179 Uiso 0.5 1 calc R . P D 1
H41B H 0.310719 0.438157 0.681440 0.179 Uiso 0.5 1 calc R . P D 1
C42 C 0.2994(16) 0.248(3) 0.6680(10) 0.171(8) Uani 0.43(3) 1 d D U P D 1
H42A H 0.272550 0.204711 0.651783 0.205 Uiso 0.43(3) 1 calc R . P D 1
H42B H 0.292524 0.232914 0.689963 0.205 Uiso 0.43(3) 1 calc R . P D 1
C43A C 0.3493(15) 0.194(5) 0.6661(10) 0.172(8) Uani 0.43(3) 1 d D U P D 1
H43A H 0.347192 0.101240 0.659853 0.206 Uiso 0.43(3) 1 calc R . P D 1
H43B H 0.374353 0.204805 0.686804 0.206 Uiso 0.43(3) 1 calc R . P D 1
C44 C 0.3603(15) 0.277(2) 0.6398(7) 0.149(8) Uani 0.5 1 d D U P D 1
H44A H 0.397152 0.291039 0.642844 0.179 Uiso 0.5 1 calc R . P D 1
H44B H 0.348181 0.235582 0.618297 0.179 Uiso 0.5 1 calc R . P D 1
C11A C 0.2419(17) 1.064(3) 0.7385(12) 0.118(13) Uani 0.193(15) 1 d D U P B 2
H11D H 0.221457 1.091254 0.754032 0.177 Uiso 0.193(15) 1 calc GR . P B 2
H11E H 0.242859 1.133779 0.722829 0.177 Uiso 0.193(15) 1 calc GR . P B 2
H11F H 0.276234 1.044659 0.750297 0.177 Uiso 0.193(15) 1 calc GR . P B 2
C13A C 0.1690(12) 0.981(5) 0.6967(9) 0.123(14) Uani 0.193(15) 1 d D U P B 2
H13D H 0.145301 0.908210 0.694046 0.185 Uiso 0.193(15) 1 calc GR . P B 2
H13E H 0.176097 1.003887 0.675444 0.185 Uiso 0.193(15) 1 calc GR . P B 2
H13F H 0.154071 1.055112 0.705662 0.185 Uiso 0.193(15) 1 calc GR . P B 2
C14A C 0.2051(19) 0.847(3) 0.7457(10) 0.114(12) Uani 0.193(15) 1 d D U P B 2
H14D H 0.175231 0.878123 0.753011 0.171 Uiso 0.193(15) 1 calc GR . P B 2
H14E H 0.233605 0.841348 0.764346 0.171 Uiso 0.193(15) 1 calc GR . P B 2
H14F H 0.198199 0.761416 0.735768 0.171 Uiso 0.193(15) 1 calc GR . P B 2
C33A C 0.5804(5) 0.493(4) 0.6224(5) 0.160(9) Uani 0.75(4) 1 d D U P C 2
H33D H 0.586196 0.402690 0.617460 0.239 Uiso 0.75(4) 1 calc GR . P C 2
H33E H 0.602222 0.516784 0.643283 0.239 Uiso 0.75(4) 1 calc GR . P C 2
H33F H 0.588130 0.548390 0.605094 0.239 Uiso 0.75(4) 1 calc GR . P C 2
C34A C 0.5245(5) 0.512(2) 0.6245(3) 0.124(5) Uani 0.75(4) 1 d D U P C 2
C35A C 0.5192(8) 0.449(3) 0.6567(4) 0.141(7) Uani 0.75(4) 1 d D U P C 2
H35D H 0.483439 0.431805 0.656253 0.211 Uiso 0.75(4) 1 calc GR . P C 2
H35E H 0.532707 0.506757 0.674899 0.211 Uiso 0.75(4) 1 calc GR . P C 2
H35F H 0.537880 0.367093 0.659619 0.211 Uiso 0.75(4) 1 calc GR . P C 2
C36A C 0.5153(9) 0.659(2) 0.6261(7) 0.156(7) Uani 0.75(4) 1 d D U P C 2
H36D H 0.515582 0.697974 0.604907 0.234 Uiso 0.75(4) 1 calc GR . P C 2
H36E H 0.541952 0.697653 0.642810 0.234 Uiso 0.75(4) 1 calc GR . P C 2
H36F H 0.482479 0.674138 0.631786 0.234 Uiso 0.75(4) 1 calc GR . P C 2
C41A C 0.3240(11) 0.384(3) 0.6723(4) 0.155(7) Uani 0.5 1 d D U P D 2
H41C H 0.288526 0.409492 0.671156 0.185 Uiso 0.5 1 calc R . P D 2
H41D H 0.345850 0.443060 0.687691 0.185 Uiso 0.5 1 calc R . P D 2
C42A C 0.3317(15) 0.250(2) 0.6846(6) 0.166(7) Uani 0.57(3) 1 d D U P D 2
H42C H 0.300974 0.215470 0.690703 0.200 Uiso 0.57(3) 1 calc R . P D 2
H42D H 0.360345 0.244351 0.703541 0.200 Uiso 0.57(3) 1 calc R . P D 2
C43 C 0.3429(14) 0.182(3) 0.6558(6) 0.167(7) Uani 0.57(3) 1 d D U P D 2
H43C H 0.315873 0.118492 0.647729 0.201 Uiso 0.57(3) 1 calc R . P D 2
H43D H 0.375081 0.134316 0.662314 0.201 Uiso 0.57(3) 1 calc R . P D 2
C44A C 0.3466(16) 0.274(2) 0.6294(7) 0.149(7) Uani 0.5 1 d D U P D 2
H44C H 0.380978 0.273194 0.624805 0.178 Uiso 0.5 1 calc R . P D 2
H44D H 0.322088 0.251775 0.609113 0.178 Uiso 0.5 1 calc R . P D 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
Sb1 F1 1.793(6) . ?
Sb1 F2 1.815(6) . ?
Sb1 F3 1.826(6) . ?
Sb1 F4 1.830(5) . ?
Sb1 F5 1.799(6) . ?
Sb1 F6 1.812(7) . ?
In1 O1 2.041(5) . ?
In1 O2 2.046(5) . ?
In1 O3 2.287(6) . ?
In1 O4 2.287(5) . ?
In1 N1 2.173(6) . ?
In1 N2 2.179(5) . ?
O1 C28 1.292(8) . ?
O2 C10 1.335(8) . ?
O3 C41 1.411(11) . ?
O3 C44 1.411(11) . ?
O3 C41A 1.414(11) . ?
O3 C44A 1.411(11) . ?
O4 C37 1.382(11) . ?
O4 C40 1.422(9) . ?
N1 C20 1.508(8) . ?
N1 C22 1.276(8) . ?
N2 C15 1.465(9) . ?
N2 C21 1.275(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.565(11) . ?
C2 C3 1.528(11) . ?
C2 C4 1.516(12) . ?
C2 C5 1.518(10) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.382(10) . ?
C5 C10 1.402(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(10) . ?
C7 C8 1.369(9) . ?
C7 C12 1.543(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(9) . ?
C9 C10 1.410(9) . ?
C9 C21 1.448(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.537(10) . ?
C12 C13 1.532(11) . ?
C12 C14 1.541(11) . ?
C12 C11A 1.548(17) . ?
C12 C13A 1.537(16) . ?
C12 C14A 1.552(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.503(9) . ?
C15 C20 1.431(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.510(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.407(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.520(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.495(10) . ?
C20 H20 1.0000 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.440(9) . ?
C23 C24 1.404(10) . ?
C23 C28 1.422(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(9) . ?
C25 C26 1.387(11) . ?
C25 C30 1.532(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.406(11) . ?
C27 C28 1.424(9) . ?
C27 C34 1.552(16) . ?
C27 C34A 1.554(14) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C30 1.489(12) . ?
C30 C31 1.545(11) . ?
C30 C32 1.541(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.545(11) . ?
C34 C35 1.542(11) . ?
C34 C36 1.544(11) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.486(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.470(14) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.494(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.480(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43A 1.482(12) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43A C44 1.482(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C33A C34A 1.547(9) . ?
C34A C35A 1.537(9) . ?
C34A C36A 1.548(10) . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C41A C42A 1.479(12) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42A C43 1.482(12) . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C43 C44A 1.482(12) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?

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
F1 Sb1 F2 91.7(5) . . ?
F1 Sb1 F3 89.6(5) . . ?
F1 Sb1 F4 173.8(5) . . ?
F1 Sb1 F5 88.8(4) . . ?
F1 Sb1 F6 97.2(5) . . ?
F2 Sb1 F3 90.6(5) . . ?
F2 Sb1 F4 85.7(5) . . ?
F3 Sb1 F4 84.9(4) . . ?
F5 Sb1 F2 174.4(6) . . ?
F5 Sb1 F3 83.8(5) . . ?
F5 Sb1 F4 93.2(4) . . ?
F5 Sb1 F6 101.7(6) . . ?
F6 Sb1 F2 83.8(6) . . ?
F6 Sb1 F3 171.3(5) . . ?
F6 Sb1 F4 88.1(4) . . ?
O1 In1 O2 105.63(19) . . ?
O1 In1 O3 89.0(2) . . ?
O1 In1 O4 88.0(2) . . ?
O1 In1 N1 87.9(2) . . ?
O1 In1 N2 165.5(2) . . ?
O2 In1 O3 89.1(2) . . ?
O2 In1 O4 89.9(2) . . ?
O2 In1 N1 166.23(18) . . ?
O2 In1 N2 88.5(2) . . ?
O4 In1 O3 176.5(2) . . ?
N1 In1 O3 88.8(2) . . ?
N1 In1 O4 93.0(2) . . ?
N1 In1 N2 78.1(2) . . ?
N2 In1 O3 94.6(2) . . ?
N2 In1 O4 88.7(2) . . ?
C28 O1 In1 129.8(4) . . ?
C10 O2 In1 130.3(4) . . ?
C41 O3 In1 122.4(12) . . ?
C41 O3 C44 111.2(19) . . ?
C44 O3 In1 126.4(16) . . ?
C41A O3 In1 126.4(12) . . ?
C44A O3 In1 122.2(16) . . ?
C44A O3 C41A 110.3(19) . . ?
C37 O4 In1 125.2(6) . . ?
C37 O4 C40 110.0(8) . . ?
C40 O4 In1 124.6(6) . . ?
C20 N1 In1 111.8(4) . . ?
C22 N1 In1 124.1(5) . . ?
C22 N1 C20 123.8(6) . . ?
C15 N2 In1 111.5(4) . . ?
C21 N2 In1 123.6(5) . . ?
C21 N2 C15 124.5(6) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 107.1(7) . . ?
C4 C2 C1 105.8(8) . . ?
C4 C2 C3 109.2(8) . . ?
C4 C2 C5 112.3(7) . . ?
C5 C2 C1 111.9(7) . . ?
C5 C2 C3 110.3(7) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C2 121.1(7) . . ?
C6 C5 C10 117.9(6) . . ?
C10 C5 C2 121.0(7) . . ?
C5 C6 H6 117.9 . . ?
C5 C6 C7 124.2(7) . . ?
C7 C6 H6 117.9 . . ?
C6 C7 C12 122.6(7) . . ?
C8 C7 C6 116.5(7) . . ?
C8 C7 C12 121.0(7) . . ?
C7 C8 H8 118.6 . . ?
C7 C8 C9 122.8(7) . . ?
C9 C8 H8 118.6 . . ?
C8 C9 C10 118.9(6) . . ?
C8 C9 C21 114.2(6) . . ?
C10 C9 C21 126.9(6) . . ?
O2 C10 C5 117.8(6) . . ?
O2 C10 C9 122.6(6) . . ?
C5 C10 C9 119.6(7) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
C7 C12 C11A 112(2) . . ?
C7 C12 C14A 106.1(16) . . ?
C11 C12 C7 111.8(8) . . ?
C11 C12 C14 107.8(9) . . ?
C13 C12 C7 109.1(8) . . ?
C13 C12 C11 109.4(9) . . ?
C13 C12 C14 109.1(9) . . ?
C14 C12 C7 109.7(7) . . ?
C11A C12 C14A 107.8(13) . . ?
C13A C12 C7 114.3(18) . . ?
C13A C12 C11A 108.6(13) . . ?
C13A C12 C14A 108.2(13) . . ?
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 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15 103.8 . . ?
N2 C15 C16 116.5(6) . . ?
C16 C15 H15 103.8 . . ?
C20 C15 N2 114.0(7) . . ?
C20 C15 H15 103.8 . . ?
C20 C15 C16 113.0(7) . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C15 C16 C17 112.0(6) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 C16 114.4(8) . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C17 C18 C19 114.3(8) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 C18 110.1(6) . . ?
C20 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
N1 C20 H20 104.7 . . ?
C15 C20 N1 110.2(7) . . ?
C15 C20 C19 116.8(7) . . ?
C15 C20 H20 104.7 . . ?
C19 C20 N1 114.3(6) . . ?
C19 C20 H20 104.7 . . ?
N2 C21 C9 127.9(6) . . ?
N2 C21 H21 116.1 . . ?
C9 C21 H21 116.1 . . ?
N1 C22 H22 116.2 . . ?
N1 C22 C23 127.6(7) . . ?
C23 C22 H22 116.2 . . ?
C24 C23 C22 113.9(7) . . ?
C24 C23 C28 121.1(6) . . ?
C28 C23 C22 125.0(7) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 121.9(8) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C30 122.8(8) . . ?
C26 C25 C24 115.1(7) . . ?
C26 C25 C30 122.1(7) . . ?
C25 C26 H26 116.4 . . ?
C25 C26 C27 127.2(7) . . ?
C27 C26 H26 116.4 . . ?
C26 C27 C28 116.0(8) . . ?
C26 C27 C34 115.8(16) . . ?
C26 C27 C34A 125.9(8) . . ?
C28 C27 C34 125.5(16) . . ?
C28 C27 C34A 118.0(9) . . ?
O1 C28 C23 124.5(6) . . ?
O1 C28 C27 117.0(7) . . ?
C23 C28 C27 118.5(7) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
C25 C30 C31 109.0(8) . . ?
C25 C30 C32 107.7(7) . . ?
C29 C30 C25 113.8(7) . . ?
C29 C30 C31 110.4(9) . . ?
C29 C30 C32 109.9(9) . . ?
C32 C30 C31 105.8(7) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
C33 C34 C27 113(3) . . ?
C35 C34 C27 103(3) . . ?
C35 C34 C33 106(4) . . ?
C35 C34 C36 127(5) . . ?
C36 C34 C27 97(3) . . ?
C36 C34 C33 111(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O4 C37 H37A 109.9 . . ?
O4 C37 H37B 109.9 . . ?
O4 C37 C38 108.7(9) . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
C37 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
H38A C38 H38B 108.9 . . ?
C39 C38 C37 104.5(10) . . ?
C39 C38 H38A 110.8 . . ?
C39 C38 H38B 110.8 . . ?
C38 C39 H39A 110.8 . . ?
C38 C39 H39B 110.8 . . ?
C38 C39 C40 104.7(9) . . ?
H39A C39 H39B 108.9 . . ?
C40 C39 H39A 110.8 . . ?
C40 C39 H39B 110.8 . . ?
O4 C40 C39 106.1(9) . . ?
O4 C40 H40A 110.5 . . ?
O4 C40 H40B 110.5 . . ?
C39 C40 H40A 110.5 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
O3 C41 H41A 111.3 . . ?
O3 C41 H41B 111.3 . . ?
O3 C41 C42 102.2(19) . . ?
H41A C41 H41B 109.2 . . ?
C42 C41 H41A 111.3 . . ?
C42 C41 H41B 111.3 . . ?
C41 C42 H42A 110.0 . . ?
C41 C42 H42B 110.0 . . ?
C41 C42 C43A 108(3) . . ?
H42A C42 H42B 108.4 . . ?
C43A C42 H42A 110.0 . . ?
C43A C42 H42B 110.0 . . ?
C42 C43A H43A 112.1 . . ?
C42 C43A H43B 112.1 . . ?
C42 C43A C44 98(3) . . ?
H43A C43A H43B 109.7 . . ?
C44 C43A H43A 112.1 . . ?
C44 C43A H43B 112.1 . . ?
O3 C44 C43A 108(3) . . ?
O3 C44 H44A 110.1 . . ?
O3 C44 H44B 110.1 . . ?
C43A C44 H44A 110.1 . . ?
C43A C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
C12 C11A H11D 109.5 . . ?
C12 C11A H11E 109.5 . . ?
C12 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C12 C13A H13D 109.5 . . ?
C12 C13A H13E 109.5 . . ?
C12 C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12 C14A H14D 109.5 . . ?
C12 C14A H14E 109.5 . . ?
C12 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C34A C33A H33D 109.5 . . ?
C34A C33A H33E 109.5 . . ?
C34A C33A H33F 109.5 . . ?
C33A C34A C27 109.5(12) . . ?
C33A C34A C36A 107.1(12) . . ?
C35A C34A C27 112.6(12) . . ?
C35A C34A C33A 105.8(13) . . ?
C35A C34A C36A 109.5(15) . . ?
C36A C34A C27 112.1(12) . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C34A C36A H36D 109.5 . . ?
C34A C36A H36E 109.5 . . ?
C34A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
O3 C41A H41C 109.4 . . ?
O3 C41A H41D 109.4 . . ?
O3 C41A C42A 111.3(17) . . ?
H41C C41A H41D 108.0 . . ?
C42A C41A H41C 109.4 . . ?
C42A C41A H41D 109.4 . . ?
C41A C42A H42C 111.4 . . ?
C41A C42A H42D 111.4 . . ?
C41A C42A C43 102(2) . . ?
H42C C42A H42D 109.3 . . ?
C43 C42A H42C 111.4 . . ?
C43 C42A H42D 111.4 . . ?
C42A C43 H43C 109.4 . . ?
C42A C43 H43D 109.4 . . ?
C42A C43 C44A 111(3) . . ?
H43C C43 H43D 108.0 . . ?
C44A C43 H43C 109.4 . . ?
C44A C43 H43D 109.4 . . ?
O3 C44A C43 105(2) . . ?
O3 C44A H44C 110.7 . . ?
O3 C44A H44D 110.7 . . ?
C43 C44A H44C 110.7 . . ?
C43 C44A H44D 110.7 . . ?
H44C C44A H44D 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In1 O1 C28 C23 -12.7(12) . . . . ?
In1 O1 C28 C27 167.9(5) . . . . ?
In1 O2 C10 C5 177.8(5) . . . . ?
In1 O2 C10 C9 -4.0(10) . . . . ?
In1 O3 C41 C42 174(2) . . . . ?
In1 O3 C44 C43A 164(2) . . . . ?
In1 O3 C41A C42A -162.6(19) . . . . ?
In1 O3 C44A C43 166.9(17) . . . . ?
In1 O4 C37 C38 177.4(7) . . . . ?
In1 O4 C40 C39 -162.4(7) . . . . ?
In1 N1 C20 C15 33.2(9) . . . . ?
In1 N1 C20 C19 167.1(6) . . . . ?
In1 N1 C22 C23 -4.2(12) . . . . ?
In1 N2 C15 C16 166.7(7) . . . . ?
In1 N2 C15 C20 32.3(9) . . . . ?
In1 N2 C21 C9 -3.6(11) . . . . ?
O3 C41 C42 C43A 28(4) . . . . ?
O3 C41A C42A C43 -6(4) . . . . ?
O4 C37 C38 C39 -15.8(15) . . . . ?
N1 C22 C23 C24 -174.7(8) . . . . ?
N1 C22 C23 C28 5.1(13) . . . . ?
N2 C15 C16 C17 178.7(9) . . . . ?
N2 C15 C20 N1 -43.3(10) . . . . ?
N2 C15 C20 C19 -175.9(7) . . . . ?
C1 C2 C5 C6 0.9(12) . . . . ?
C1 C2 C5 C10 -178.6(8) . . . . ?
C2 C5 C6 C7 178.8(8) . . . . ?
C2 C5 C10 O2 -0.3(11) . . . . ?
C2 C5 C10 C9 -178.6(7) . . . . ?
C3 C2 C5 C6 -118.2(9) . . . . ?
C3 C2 C5 C10 62.3(10) . . . . ?
C4 C2 C5 C6 119.7(9) . . . . ?
C4 C2 C5 C10 -59.8(10) . . . . ?
C5 C6 C7 C8 0.1(12) . . . . ?
C5 C6 C7 C12 -180.0(7) . . . . ?
C6 C5 C10 O2 -179.9(7) . . . . ?
C6 C5 C10 C9 1.8(11) . . . . ?
C6 C7 C8 C9 1.3(12) . . . . ?
C6 C7 C12 C11 -4.6(13) . . . . ?
C6 C7 C12 C13 116.5(10) . . . . ?
C6 C7 C12 C14 -124.1(10) . . . . ?
C6 C7 C12 C11A 43(2) . . . . ?
C6 C7 C12 C13A 166(2) . . . . ?
C6 C7 C12 C14A -75(2) . . . . ?
C7 C8 C9 C10 -1.1(11) . . . . ?
C7 C8 C9 C21 -179.9(7) . . . . ?
C8 C7 C12 C11 175.3(10) . . . . ?
C8 C7 C12 C13 -63.6(11) . . . . ?
C8 C7 C12 C14 55.8(12) . . . . ?
C8 C7 C12 C11A -137(2) . . . . ?
C8 C7 C12 C13A -14(2) . . . . ?
C8 C7 C12 C14A 105(2) . . . . ?
C8 C9 C10 O2 -178.7(7) . . . . ?
C8 C9 C10 C5 -0.5(11) . . . . ?
C8 C9 C21 N2 -177.1(8) . . . . ?
C10 C5 C6 C7 -1.7(12) . . . . ?
C10 C9 C21 N2 4.3(13) . . . . ?
C12 C7 C8 C9 -178.6(7) . . . . ?
C15 N2 C21 C9 -176.0(8) . . . . ?
C15 C16 C17 C18 49.5(14) . . . . ?
C16 C15 C20 N1 -179.3(7) . . . . ?
C16 C15 C20 C19 48.1(11) . . . . ?
C16 C17 C18 C19 -51.4(14) . . . . ?
C17 C18 C19 C20 48.7(13) . . . . ?
C18 C19 C20 N1 -178.4(8) . . . . ?
C18 C19 C20 C15 -47.6(11) . . . . ?
C20 N1 C22 C23 -177.2(8) . . . . ?
C20 C15 C16 C17 -46.5(12) . . . . ?
C21 N2 C15 C16 -20.0(13) . . . . ?
C21 N2 C15 C20 -154.4(8) . . . . ?
C21 C9 C10 O2 -0.1(12) . . . . ?
C21 C9 C10 C5 178.1(7) . . . . ?
C22 N1 C20 C15 -153.0(8) . . . . ?
C22 N1 C20 C19 -19.1(12) . . . . ?
C22 C23 C24 C25 178.7(7) . . . . ?
C22 C23 C28 O1 3.9(13) . . . . ?
C22 C23 C28 C27 -176.8(7) . . . . ?
C23 C24 C25 C26 0.1(11) . . . . ?
C23 C24 C25 C30 177.3(7) . . . . ?
C24 C23 C28 O1 -176.3(7) . . . . ?
C24 C23 C28 C27 3.0(11) . . . . ?
C24 C25 C26 C27 -1.2(12) . . . . ?
C24 C25 C30 C29 8.5(12) . . . . ?
C24 C25 C30 C31 132.2(8) . . . . ?
C24 C25 C30 C32 -113.5(9) . . . . ?
C25 C26 C27 C28 3.1(13) . . . . ?
C25 C26 C27 C34 166(2) . . . . ?
C25 C26 C27 C34A -173.5(13) . . . . ?
C26 C25 C30 C29 -174.5(9) . . . . ?
C26 C25 C30 C31 -50.9(11) . . . . ?
C26 C25 C30 C32 63.5(10) . . . . ?
C26 C27 C28 O1 175.6(7) . . . . ?
C26 C27 C28 C23 -3.8(11) . . . . ?
C26 C27 C34 C33 2(4) . . . . ?
C26 C27 C34 C35 -112(3) . . . . ?
C26 C27 C34 C36 118(3) . . . . ?
C26 C27 C34A C33A 1.0(16) . . . . ?
C26 C27 C34A C35A -116.3(12) . . . . ?
C26 C27 C34A C36A 119.7(13) . . . . ?
C28 C23 C24 C25 -1.1(12) . . . . ?
C28 C27 C34 C33 163(3) . . . . ?
C28 C27 C34 C35 49(4) . . . . ?
C28 C27 C34 C36 -81(4) . . . . ?
C28 C27 C34A C33A -175.6(12) . . . . ?
C28 C27 C34A C35A 67.1(16) . . . . ?
C28 C27 C34A C36A -56.9(15) . . . . ?
C30 C25 C26 C27 -178.4(8) . . . . ?
C34 C27 C28 O1 15(3) . . . . ?
C34 C27 C28 C23 -164(2) . . . . ?
C37 O4 C40 C39 13.9(12) . . . . ?
C37 C38 C39 C40 23.3(15) . . . . ?
C38 C39 C40 O4 -23.2(14) . . . . ?
C40 O4 C37 C38 1.1(13) . . . . ?
C41 O3 C44 C43A -13(3) . . . . ?
C41 C42 C43A C44 -34(5) . . . . ?
C42 C43A C44 O3 29(4) . . . . ?
C44 O3 C41 C42 -8(3) . . . . ?
C34A C27 C28 O1 -7.5(14) . . . . ?
C34A C27 C28 C23 173.1(11) . . . . ?
C41A O3 C44A C43 -2(3) . . . . ?
C41A C42A C43 C44A 5(4) . . . . ?
C42A C43 C44A O3 -3(4) . . . . ?
C44A O3 C41A C42A 5(3) . . . . ?

# end Validation Reply Form
_platon_squeeze_details          ?
# SQUEEZE RESULTS (Version =  21116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.450 0.250 552 156 ' '
2 0.000 0.550 0.750 553 156 ' '
3 0.500 0.950 0.250 552 156 ' '
4 0.500 0.050 0.750 553 156 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_diffrn_ambient_temperature_device Kryoflex
_olex2_submission_original_sample_id CD-1-154-11
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT260_pm193mc_sq_sq_sq    
;
PROBLEM: Large Average Ueq of Residue Including       Sb1      0.252 Check 
RESPONSE: The structure sufferes from considerable thermal motion.  Attempts
were made to discern any disorder in the SbF6 anion, however no alternate
orientations of the anion could be found.
;
_vrf_PLAT412_pm193mc_sq_sq_sq    
;
PROBLEM: Short Intra XH3 .. XHn     H26      ..H33C     .       1.57 Ang.  
RESPONSE: H33C is part of a disordered methyl carbon, and as such locating
it's real position is difficult.  While the refinement converges with this
H atom position, it is likely far away enough to avoid close steric 
interactions.
;
# start Validation Reply Form
_vrf_THETM01_pm193mc_sq_sq_sq    
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: There was no measurable data beyond 0.93A.
;
####################################################################### 
# 
# 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_pm191
_database_code_depnum_ccdc_archive 'CCDC 1877244'
loop_
_audit_author_name
_audit_author_address
'Tannaz Ebrahimi'
;The University of British Columbia
Canada
;
_audit_update_record             
;
2018-11-05 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;
_audit_creation_date             2018-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H68 In N2 O4, B F4, C4 H8 O'
_chemical_formula_sum            'C48 H76 B F4 In N2 O5'
_chemical_formula_weight         962.73
_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'
B B 0.0013 0.0007 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2636(12)
_cell_length_b                   15.978(2)
_cell_length_c                   16.814(2)
_cell_angle_alpha                78.475(5)
_cell_angle_beta                 85.242(5)
_cell_angle_gamma                82.119(5)
_cell_volume                     2411.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4716
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.38
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0844 before and 0.0504 after correction. The Ratio of minimum to maximum transmission is 0.9454. 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    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       CUBE
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15110
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        23.591
_diffrn_reflns_theta_max         23.591
_diffrn_reflns_theta_min         1.967
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device       'Bruker-Nonius Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4963
_reflns_number_total             6891
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         6891
_refine_ls_number_restraints     432
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0757P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1430
_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. Restrained distances
 C47A-C48A
 1.5 with sigma of 0.01
 O3-C37 \\sim O3-C40 \\sim O4-C41 \\sim O4-C41A \\sim O4-C44 \\sim O4-C44A
 with sigma of 0.01
 C38-C37 \\sim C39-C38 \\sim C40-C39 \\sim C42-C41 \\sim C42A-C41A \\sim
C44-C43 \\sim C44A-C43A ~
 C43A-C42A \\sim C43-C42
 with sigma of 0.01
 O5A-C48A \\sim O5A-C45A \\sim O3-C37
 with sigma of 0.01
 C46A-C45A \\sim C47A-C46A \\sim C38-C37
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C41A \\sim C42A \\sim C43A \\sim C44A \\sim C41 \\sim C42 \\sim C43 \\sim C44:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O5 \\sim O5A \\sim C45A \\sim C46A \\sim C47A \\sim C48A \\sim C45 \\sim C46
\\sim C47 \\sim C48: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08
4. Rigid body (RIGU) restrains
 C41A, C42A, C43A, C44A, C41, C42, C43, C44
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, O5A, C45A, C46A, C47A, C48A, C45, C46, C47, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(C43A)=
 Sof(H43A)=Sof(H43B)=Sof(C44A)=Sof(H44A)=Sof(H44B)=1-FVAR(1)
 Sof(C41)=Sof(H41C)=Sof(H41D)=Sof(C42)=Sof(H42C)=Sof(H42D)=Sof(C43)=Sof(H43C)=
 Sof(H43D)=Sof(C44)=Sof(H44C)=Sof(H44D)=FVAR(1)
 Sof(O5A)=Sof(C45A)=Sof(H3)=Sof(H4)=Sof(C46A)=Sof(H5)=Sof(H7)=Sof(C47A)=
 Sof(H9)=Sof(H10)=Sof(C48A)=Sof(H48A)=Sof(H48B)=1-FVAR(2)
 Sof(O5)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=
 Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48C)=Sof(H48D)=FVAR(2)
6.a Free rotating group:
 O5(C45,C46,C47,C48)
6.b Ternary CH refined with riding coordinates:
 C16(H16), C21(H21)
6.c Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C37(H37A,
 H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41A(H41A,H41B),
 C42A(H42A,H42B), C43A(H43A,H43B), C44A(H44A,H44B), C45(H45A,H45B), C46(H46A,
 H46B), C47(H47A,H47B), C48(H48C,H48D), C45A(H3,H4), C46A(H5,H7), C47A(H9,H10),
 C48A(H48A,H48B), C41(H41C,H41D), C42(H42C,H42D), C43(H43C,H43D), C44(H44C,H44D)
6.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C15(H15), C29(H29), C31(H31), C36(H36)
6.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C)
;
_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 0.45250(4) 0.25276(3) 0.71189(3) 0.02927(18) Uani 1 1 d . . . . .
O1 O 0.3553(4) 0.1687(3) 0.6635(2) 0.0312(10) Uani 1 1 d . . . . .
O2 O 0.5893(4) 0.1777(3) 0.7936(2) 0.0346(10) Uani 1 1 d . . . . .
O3 O 0.6450(3) 0.2461(2) 0.6195(2) 0.0304(10) Uani 1 1 d D . . . .
O4 O 0.2586(4) 0.2532(3) 0.8034(2) 0.0368(11) Uani 1 1 d D . . . .
N1 N 0.3486(5) 0.3572(3) 0.6265(3) 0.0306(12) Uani 1 1 d . . . . .
N2 N 0.5098(5) 0.3626(3) 0.7531(3) 0.0294(12) Uani 1 1 d . . . . .
C1 C 0.7898(6) -0.0286(4) 0.9718(4) 0.0388(16) Uani 1 1 d . . . . .
H1A H 0.721014 -0.031324 1.019482 0.058 Uiso 1 1 calc GR . . . .
H1B H 0.880849 -0.010648 0.984378 0.058 Uiso 1 1 calc GR . . . .
H1C H 0.810096 -0.085582 0.956976 0.058 Uiso 1 1 calc GR . . . .
C2 C 0.5877(6) 0.0006(4) 0.8805(4) 0.0352(15) Uani 1 1 d . . . . .
H2A H 0.615007 -0.057580 0.869373 0.053 Uiso 1 1 calc GR . . . .
H2B H 0.546455 0.038412 0.832278 0.053 Uiso 1 1 calc GR . . . .
H2C H 0.514930 -0.001090 0.926362 0.053 Uiso 1 1 calc GR . . . .
C3 C 0.7241(6) 0.0354(4) 0.9017(4) 0.0319(15) Uani 1 1 d . . . . .
C4 C 0.8370(6) 0.0389(4) 0.8286(4) 0.0377(16) Uani 1 1 d . . . . .
H4A H 0.924243 0.060648 0.841677 0.057 Uiso 1 1 calc GR . . . .
H4B H 0.794631 0.077248 0.780986 0.057 Uiso 1 1 calc GR . . . .
H4C H 0.863675 -0.019036 0.816690 0.057 Uiso 1 1 calc GR . . . .
C5 C 0.6883(5) 0.1263(4) 0.9204(3) 0.0256(14) Uani 1 1 d . . . . .
C6 C 0.7190(6) 0.1441(4) 0.9941(3) 0.0306(15) Uani 1 1 d . . . . .
H6 H 0.754993 0.097150 1.034571 0.037 Uiso 1 1 calc R . . . .
C7 C 0.7008(6) 0.2262(4) 1.0130(3) 0.0290(15) Uani 1 1 d . . . . .
C8 C 0.6491(6) 0.2929(4) 0.9535(3) 0.0288(14) Uani 1 1 d . . . . .
H8 H 0.637706 0.349983 0.963533 0.035 Uiso 1 1 calc R . . . .
C9 C 0.6122(6) 0.2789(4) 0.8771(3) 0.0316(15) Uani 1 1 d . . . . .
C10 C 0.6256(5) 0.1960(4) 0.8622(3) 0.0274(15) Uani 1 1 d . . . . .
C11 C 0.6255(7) 0.1938(5) 1.1606(4) 0.0474(18) Uani 1 1 d . . . . .
H11A H 0.525791 0.220306 1.148931 0.071 Uiso 1 1 calc GR . . . .
H11B H 0.646803 0.200107 1.215054 0.071 Uiso 1 1 calc GR . . . .
H11C H 0.634659 0.132486 1.158117 0.071 Uiso 1 1 calc GR . . . .
C12 C 0.8885(6) 0.1955(5) 1.1177(4) 0.0458(18) Uani 1 1 d . . . . .
H12A H 0.896841 0.134157 1.115595 0.069 Uiso 1 1 calc GR . . . .
H12B H 0.908279 0.202047 1.172365 0.069 Uiso 1 1 calc GR . . . .
H12C H 0.959194 0.223153 1.077965 0.069 Uiso 1 1 calc GR . . . .
C13 C 0.7333(6) 0.2380(4) 1.0977(3) 0.0332(15) Uani 1 1 d . . . . .
C14 C 0.7248(8) 0.3306(4) 1.1050(4) 0.0507(19) Uani 1 1 d . . . . .
H14A H 0.795816 0.358809 1.065866 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.746723 0.333983 1.160254 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.626294 0.359561 1.093756 0.076 Uiso 1 1 calc GR . . . .
C15 C 0.5653(6) 0.3565(4) 0.8222(4) 0.0325(15) Uani 1 1 d . . . . .
H15 H 0.576163 0.409012 0.838175 0.039 Uiso 1 1 calc R . . . .
C16 C 0.4748(8) 0.4433(4) 0.6955(4) 0.055(2) Uani 1 1 d . . . . .
H16 H 0.557828 0.444346 0.653444 0.066 Uiso 1 1 calc R . . . .
C17 C 0.4724(6) 0.5258(4) 0.7265(4) 0.0368(16) Uani 1 1 d . . . . .
H17A H 0.398811 0.526808 0.772647 0.044 Uiso 1 1 calc R . . . .
H17B H 0.568952 0.527830 0.746781 0.044 Uiso 1 1 calc R . . . .
C18 C 0.4367(8) 0.6035(4) 0.6614(4) 0.058(2) Uani 1 1 d . . . . .
H18A H 0.418579 0.655034 0.686875 0.069 Uiso 1 1 calc R . . . .
H18B H 0.522826 0.610271 0.622796 0.069 Uiso 1 1 calc R . . . .
C19 C 0.3127(8) 0.6008(5) 0.6166(5) 0.063(2) Uani 1 1 d . . . . .
H19A H 0.307380 0.650219 0.570360 0.076 Uiso 1 1 calc R . . . .
H19B H 0.223339 0.608334 0.652327 0.076 Uiso 1 1 calc R . . . .
C20 C 0.3133(6) 0.5197(4) 0.5841(4) 0.0344(16) Uani 1 1 d . . . . .
H20A H 0.217478 0.519450 0.562145 0.041 Uiso 1 1 calc R . . . .
H20B H 0.389036 0.517933 0.539098 0.041 Uiso 1 1 calc R . . . .
C21 C 0.3433(7) 0.4417(4) 0.6495(4) 0.051(2) Uani 1 1 d . . . . .
H21 H 0.258488 0.444781 0.690154 0.061 Uiso 1 1 calc R . . . .
C22 C 0.4430(6) -0.0101(4) 0.6410(4) 0.0366(16) Uani 1 1 d . . . . .
H22A H 0.476188 0.030340 0.670204 0.055 Uiso 1 1 calc GR . . . .
H22B H 0.506998 -0.013976 0.592107 0.055 Uiso 1 1 calc GR . . . .
H22C H 0.446085 -0.067067 0.676304 0.055 Uiso 1 1 calc GR . . . .
C23 C 0.1854(6) 0.0228(4) 0.6933(3) 0.0377(16) Uani 1 1 d . . . . .
H23A H 0.189757 -0.035445 0.726124 0.056 Uiso 1 1 calc GR . . . .
H23B H 0.084949 0.042963 0.677886 0.056 Uiso 1 1 calc GR . . . .
H23C H 0.216811 0.061602 0.724943 0.056 Uiso 1 1 calc GR . . . .
C24 C 0.2397(6) -0.0462(4) 0.5754(4) 0.0381(16) Uani 1 1 d . . . . .
H24A H 0.301934 -0.049958 0.525857 0.057 Uiso 1 1 calc GR . . . .
H24B H 0.137761 -0.030239 0.561325 0.057 Uiso 1 1 calc GR . . . .
H24C H 0.249633 -0.102149 0.612508 0.057 Uiso 1 1 calc GR . . . .
C25 C 0.2861(6) 0.0216(4) 0.6166(3) 0.0272(14) Uani 1 1 d . . . . .
C26 C 0.2738(5) 0.1095(4) 0.5617(3) 0.0255(14) Uani 1 1 d . . . . .
C27 C 0.3067(5) 0.1822(4) 0.5896(3) 0.0245(14) Uani 1 1 d . . . . .
C28 C 0.2824(5) 0.2653(4) 0.5384(3) 0.0276(14) Uani 1 1 d . . . . .
C29 C 0.2354(5) 0.2715(4) 0.4601(3) 0.0272(14) Uani 1 1 d . . . . .
H29 H 0.217982 0.326815 0.426630 0.033 Uiso 1 1 calc R . . . .
C30 C 0.2137(6) 0.2014(4) 0.4300(3) 0.0267(14) Uani 1 1 d . . . . .
C31 C 0.2297(5) 0.1226(4) 0.4823(3) 0.0264(14) Uani 1 1 d . . . . .
H31 H 0.209214 0.073826 0.462796 0.032 Uiso 1 1 calc R . . . .
C32 C 0.1615(7) 0.1262(4) 0.3179(4) 0.0407(17) Uani 1 1 d . . . . .
H32A H 0.257032 0.091468 0.324548 0.061 Uiso 1 1 calc GR . . . .
H32B H 0.137152 0.135983 0.260893 0.061 Uiso 1 1 calc GR . . . .
H32C H 0.087142 0.095653 0.352323 0.061 Uiso 1 1 calc GR . . . .
C33 C 0.1664(6) 0.2117(4) 0.3425(3) 0.0299(15) Uani 1 1 d . . . . .
C34 C 0.0153(6) 0.2631(4) 0.3350(4) 0.0437(18) Uani 1 1 d . . . . .
H34A H -0.055958 0.230830 0.370265 0.066 Uiso 1 1 calc GR . . . .
H34B H -0.011878 0.273096 0.278437 0.066 Uiso 1 1 calc GR . . . .
H34C H 0.016659 0.318506 0.351349 0.066 Uiso 1 1 calc GR . . . .
C35 C 0.2767(7) 0.2603(5) 0.2845(4) 0.0465(18) Uani 1 1 d . . . . .
H35A H 0.273900 0.318278 0.295990 0.070 Uiso 1 1 calc GR . . . .
H35B H 0.251903 0.264315 0.228256 0.070 Uiso 1 1 calc GR . . . .
H35C H 0.374968 0.229322 0.292327 0.070 Uiso 1 1 calc GR . . . .
C36 C 0.2939(6) 0.3465(4) 0.5618(3) 0.0323(15) Uani 1 1 d . . . . .
H36 H 0.257207 0.397160 0.525701 0.039 Uiso 1 1 calc R . . . .
C37 C 0.7724(5) 0.2855(4) 0.6272(4) 0.0504(19) Uani 1 1 d D . . . .
H37A H 0.780770 0.289743 0.684514 0.060 Uiso 1 1 calc R . . . .
H37B H 0.766525 0.344089 0.593496 0.060 Uiso 1 1 calc R . . . .
C38 C 0.8983(6) 0.2308(5) 0.5994(5) 0.068(2) Uani 1 1 d D . . . .
H38A H 0.956859 0.201471 0.645947 0.081 Uiso 1 1 calc R . . . .
H38B H 0.961186 0.266012 0.559500 0.081 Uiso 1 1 calc R . . . .
C39 C 0.8435(6) 0.1670(4) 0.5616(4) 0.0488(19) Uani 1 1 d D . . . .
H39A H 0.860759 0.180700 0.501732 0.059 Uiso 1 1 calc R . . . .
H39B H 0.893262 0.108619 0.581952 0.059 Uiso 1 1 calc R . . . .
C40 C 0.6872(6) 0.1714(5) 0.5839(5) 0.061(2) Uani 1 1 d D . . . .
H40A H 0.631856 0.175495 0.535045 0.073 Uiso 1 1 calc R . . . .
H40B H 0.666122 0.118993 0.623250 0.073 Uiso 1 1 calc R . . . .
C41A C 0.2411(11) 0.1867(8) 0.8712(7) 0.049(4) Uani 0.495(8) 1 d D U P A 2
H41A H 0.306365 0.188734 0.914377 0.059 Uiso 0.495(8) 1 calc R . P A 2
H41B H 0.260302 0.129474 0.855727 0.059 Uiso 0.495(8) 1 calc R . P A 2
C42A C 0.0859(10) 0.2064(10) 0.8977(8) 0.049(4) Uani 0.495(8) 1 d D U P A 2
H42A H 0.043271 0.152787 0.921473 0.059 Uiso 0.495(8) 1 calc R . P A 2
H42B H 0.076196 0.243541 0.938984 0.059 Uiso 0.495(8) 1 calc R . P A 2
C43A C 0.012(2) 0.2516(15) 0.8239(11) 0.071(5) Uani 0.495(8) 1 d D U P A 2
H43A H -0.012513 0.210303 0.791843 0.085 Uiso 0.495(8) 1 calc R . P A 2
H43B H -0.078499 0.287843 0.837796 0.085 Uiso 0.495(8) 1 calc R . P A 2
C44A C 0.1213(11) 0.3045(11) 0.7794(10) 0.063(4) Uani 0.495(8) 1 d D U P A 2
H44A H 0.112552 0.313326 0.719979 0.076 Uiso 0.495(8) 1 calc R . P A 2
H44B H 0.111781 0.361224 0.795899 0.076 Uiso 0.495(8) 1 calc R . P A 2
F1 F -0.0054(4) 0.4153(3) 0.6232(3) 0.0810(15) Uani 1 1 d . . . . .
F2 F -0.1676(4) 0.4217(3) 0.7325(3) 0.0763(13) Uani 1 1 d . . . . .
F3 F -0.0149(5) 0.5222(3) 0.6938(4) 0.110(2) Uani 1 1 d . . . . .
F4 F -0.2021(5) 0.5152(3) 0.6146(3) 0.0907(16) Uani 1 1 d . . . . .
B1 B -0.0959(10) 0.4718(6) 0.6643(8) 0.077(3) Uani 1 1 d . . . . .
O5 O 0.114(3) 0.426(3) 1.102(3) 0.130(8) Uani 0.258(17) 1 d . U P B 1
C45 C 0.253(4) 0.460(3) 1.095(3) 0.141(8) Uani 0.258(17) 1 d G U P B 1
H45A H 0.313971 0.429058 1.140525 0.169 Uiso 0.258(17) 1 calc R . P B 1
H45B H 0.238438 0.521773 1.097022 0.169 Uiso 0.258(17) 1 calc R . P B 1
C46 C 0.327(4) 0.445(3) 1.013(3) 0.134(9) Uani 0.258(17) 1 d G U P B 1
H46A H 0.434676 0.436205 1.014971 0.161 Uiso 0.258(17) 1 calc R . P B 1
H46B H 0.297356 0.492783 0.968705 0.161 Uiso 0.258(17) 1 calc R . P B 1
C47 C 0.268(4) 0.361(3) 1.005(3) 0.146(9) Uani 0.258(17) 1 d G U P B 1
H47A H 0.270899 0.355688 0.947012 0.175 Uiso 0.258(17) 1 calc R . P B 1
H47B H 0.324091 0.309836 1.036102 0.175 Uiso 0.258(17) 1 calc R . P B 1
C48 C 0.111(3) 0.376(3) 1.040(3) 0.122(8) Uani 0.258(17) 1 d G U P B 1
H48C H 0.045525 0.406933 0.997609 0.146 Uiso 0.258(17) 1 calc R . P B 1
H48D H 0.075476 0.320052 1.064350 0.146 Uiso 0.258(17) 1 calc R . P B 1
O5A O 0.3206(11) 0.4718(11) 1.0676(9) 0.172(6) Uani 0.742(17) 1 d D U P B 2
C45A C 0.2809(18) 0.4098(14) 1.0236(14) 0.164(6) Uani 0.742(17) 1 d D U P B 2
H3 H 0.359683 0.360826 1.026793 0.197 Uiso 0.742(17) 1 calc R . P B 2
H4 H 0.272842 0.437134 0.965642 0.197 Uiso 0.742(17) 1 calc R . P B 2
C46A C 0.1430(18) 0.3770(12) 1.0550(14) 0.128(5) Uani 0.742(17) 1 d D U P B 2
H5 H 0.161583 0.318099 1.087626 0.154 Uiso 0.742(17) 1 calc R . P B 2
H7 H 0.082303 0.375354 1.009735 0.154 Uiso 0.742(17) 1 calc R . P B 2
C47A C 0.0692(18) 0.4367(13) 1.1060(16) 0.122(5) Uani 0.742(17) 1 d D U P B 2
H9 H 0.046648 0.405851 1.161876 0.146 Uiso 0.742(17) 1 calc R . P B 2
H10 H -0.022380 0.467357 1.082527 0.146 Uiso 0.742(17) 1 calc R . P B 2
C48A C 0.1795(14) 0.4983(11) 1.1055(9) 0.109(5) Uani 0.742(17) 1 d D U P B 2
H48A H 0.140793 0.555974 1.076042 0.130 Uiso 0.742(17) 1 calc R . P B 2
H48B H 0.192571 0.503024 1.162188 0.130 Uiso 0.742(17) 1 calc R . P B 2
C41 C 0.2379(10) 0.2757(9) 0.8824(6) 0.045(4) Uani 0.505(8) 1 d D U P A 1
H41C H 0.292156 0.324156 0.885101 0.054 Uiso 0.505(8) 1 calc R . P A 1
H41D H 0.270461 0.225935 0.925133 0.054 Uiso 0.505(8) 1 calc R . P A 1
C42 C 0.0784(11) 0.3007(12) 0.8918(9) 0.071(4) Uani 0.505(8) 1 d D U P A 1
H42C H 0.045065 0.291178 0.950014 0.085 Uiso 0.505(8) 1 calc R . P A 1
H42D H 0.052901 0.362327 0.867790 0.085 Uiso 0.505(8) 1 calc R . P A 1
C43 C 0.0098(17) 0.2464(15) 0.8489(11) 0.063(5) Uani 0.505(8) 1 d D U P A 1
H43C H -0.085818 0.275094 0.829290 0.076 Uiso 0.505(8) 1 calc R . P A 1
H43D H -0.003649 0.190118 0.884131 0.076 Uiso 0.505(8) 1 calc R . P A 1
C44 C 0.1173(9) 0.2364(9) 0.7806(8) 0.037(3) Uani 0.505(8) 1 d D U P A 1
H44C H 0.124822 0.177299 0.769629 0.044 Uiso 0.505(8) 1 calc R . P A 1
H44D H 0.086775 0.277559 0.730911 0.044 Uiso 0.505(8) 1 calc R . P A 1


_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 O1 2.042(3) . ?
In1 O2 2.037(4) . ?
In1 O3 2.272(3) . ?
In1 O4 2.267(4) . ?
In1 N1 2.146(5) . ?
In1 N2 2.155(4) . ?
O1 C27 1.324(6) . ?
O2 C10 1.323(6) . ?
O3 C37 1.438(5) . ?
O3 C40 1.434(5) . ?
O4 C41A 1.409(7) . ?
O4 C44A 1.456(7) . ?
O4 C41 1.435(7) . ?
O4 C44 1.467(7) . ?
N1 C21 1.471(7) . ?
N1 C36 1.287(6) . ?
N2 C15 1.290(7) . ?
N2 C16 1.464(8) . ?
C1 C3 1.507(8) . ?
C2 C3 1.542(7) . ?
C3 C4 1.543(8) . ?
C3 C5 1.534(8) . ?
C5 C6 1.385(7) . ?
C5 C10 1.421(8) . ?
C6 C7 1.396(8) . ?
C7 C8 1.371(8) . ?
C7 C13 1.532(7) . ?
C8 C9 1.423(7) . ?
C9 C10 1.385(8) . ?
C9 C15 1.428(8) . ?
C11 C13 1.528(8) . ?
C12 C13 1.537(8) . ?
C13 C14 1.500(8) . ?
C16 C17 1.509(8) . ?
C16 C21 1.502(8) . ?
C17 C18 1.501(9) . ?
C18 C19 1.435(8) . ?
C19 C20 1.503(8) . ?
C20 C21 1.500(9) . ?
C22 C25 1.533(7) . ?
C23 C25 1.530(8) . ?
C24 C25 1.521(7) . ?
C25 C26 1.514(8) . ?
C26 C27 1.416(7) . ?
C26 C31 1.396(7) . ?
C27 C28 1.431(8) . ?
C28 C29 1.401(7) . ?
C28 C36 1.448(8) . ?
C29 C30 1.362(7) . ?
C30 C31 1.381(8) . ?
C30 C33 1.541(7) . ?
C32 C33 1.511(8) . ?
C33 C34 1.524(8) . ?
C33 C35 1.532(8) . ?
C37 C38 1.461(6) . ?
C38 C39 1.468(6) . ?
C39 C40 1.461(6) . ?
C41A C42A 1.479(8) . ?
C42A C43A 1.476(8) . ?
C43A C44A 1.469(8) . ?
F1 B1 1.393(10) . ?
F2 B1 1.432(12) . ?
F3 B1 1.358(10) . ?
F4 B1 1.366(11) . ?
O5 C45 1.4431 . ?
O5 C48 1.4433 . ?
C45 C46 1.5348 . ?
C46 C47 1.5386 . ?
C47 C48 1.5350 . ?
O5A C45A 1.449(8) . ?
O5A C48A 1.453(8) . ?
C45A C46A 1.465(8) . ?
C46A C47A 1.471(8) . ?
C47A C48A 1.511(9) . ?
C41 C42 1.481(8) . ?
C42 C43 1.468(8) . ?
C43 C44 1.475(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 In1 O3 91.06(13) . . ?
O1 In1 O4 86.54(14) . . ?
O1 In1 N1 89.33(16) . . ?
O1 In1 N2 166.21(16) . . ?
O2 In1 O1 105.28(15) . . ?
O2 In1 O3 86.00(14) . . ?
O2 In1 O4 93.52(15) . . ?
O2 In1 N1 164.21(16) . . ?
O2 In1 N2 87.55(16) . . ?
O4 In1 O3 177.34(14) . . ?
N1 In1 O3 87.83(16) . . ?
N1 In1 O4 93.29(16) . . ?
N1 In1 N2 78.51(17) . . ?
N2 In1 O3 94.92(15) . . ?
N2 In1 O4 87.67(16) . . ?
C27 O1 In1 126.4(4) . . ?
C10 O2 In1 126.9(4) . . ?
C37 O3 In1 120.2(3) . . ?
C40 O3 In1 121.5(3) . . ?
C40 O3 C37 109.5(4) . . ?
C41A O4 In1 124.0(5) . . ?
C41A O4 C44A 112.9(8) . . ?
C44A O4 In1 119.3(6) . . ?
C41 O4 In1 132.4(5) . . ?
C41 O4 C44 107.9(7) . . ?
C44 O4 In1 119.4(5) . . ?
C21 N1 In1 113.7(4) . . ?
C36 N1 In1 123.0(4) . . ?
C36 N1 C21 123.3(5) . . ?
C15 N2 In1 122.6(4) . . ?
C15 N2 C16 124.8(5) . . ?
C16 N2 In1 112.6(3) . . ?
C1 C3 C2 107.2(5) . . ?
C1 C3 C4 107.7(5) . . ?
C1 C3 C5 112.6(5) . . ?
C2 C3 C4 109.0(4) . . ?
C5 C3 C2 112.0(4) . . ?
C5 C3 C4 108.2(5) . . ?
C6 C5 C3 121.3(5) . . ?
C6 C5 C10 117.3(5) . . ?
C10 C5 C3 121.3(5) . . ?
C5 C6 C7 124.6(6) . . ?
C6 C7 C13 120.1(6) . . ?
C8 C7 C6 116.6(5) . . ?
C8 C7 C13 123.3(5) . . ?
C7 C8 C9 121.7(5) . . ?
C8 C9 C15 113.4(6) . . ?
C10 C9 C8 119.8(5) . . ?
C10 C9 C15 126.7(5) . . ?
O2 C10 C5 117.0(5) . . ?
O2 C10 C9 123.3(6) . . ?
C9 C10 C5 119.6(5) . . ?
C7 C13 C12 109.6(5) . . ?
C11 C13 C7 109.0(5) . . ?
C11 C13 C12 108.3(5) . . ?
C14 C13 C7 113.3(5) . . ?
C14 C13 C11 109.2(5) . . ?
C14 C13 C12 107.2(5) . . ?
N2 C15 C9 126.6(5) . . ?
N2 C16 C17 117.1(5) . . ?
N2 C16 C21 111.9(6) . . ?
C17 C16 C21 113.1(6) . . ?
C18 C17 C16 111.7(5) . . ?
C19 C18 C17 114.9(6) . . ?
C18 C19 C20 115.2(6) . . ?
C21 C20 C19 110.9(5) . . ?
N1 C21 C16 109.8(5) . . ?
N1 C21 C20 117.1(5) . . ?
C20 C21 C16 113.3(6) . . ?
C23 C25 C22 109.3(5) . . ?
C24 C25 C22 106.5(5) . . ?
C24 C25 C23 106.2(5) . . ?
C26 C25 C22 112.1(5) . . ?
C26 C25 C23 110.7(5) . . ?
C26 C25 C24 111.7(4) . . ?
C27 C26 C25 120.7(5) . . ?
C31 C26 C25 122.1(5) . . ?
C31 C26 C27 117.2(5) . . ?
O1 C27 C26 117.0(5) . . ?
O1 C27 C28 123.9(5) . . ?
C26 C27 C28 119.1(5) . . ?
C27 C28 C36 125.6(5) . . ?
C29 C28 C27 118.9(5) . . ?
C29 C28 C36 115.5(6) . . ?
C30 C29 C28 122.8(6) . . ?
C29 C30 C31 117.1(5) . . ?
C29 C30 C33 120.6(5) . . ?
C31 C30 C33 122.3(5) . . ?
C30 C31 C26 124.6(5) . . ?
C32 C33 C30 112.6(5) . . ?
C32 C33 C34 108.6(4) . . ?
C32 C33 C35 108.4(5) . . ?
C34 C33 C30 109.5(5) . . ?
C34 C33 C35 109.5(5) . . ?
C35 C33 C30 108.2(4) . . ?
N1 C36 C28 126.8(6) . . ?
O3 C37 C38 106.9(4) . . ?
C37 C38 C39 107.9(5) . . ?
C40 C39 C38 106.2(5) . . ?
O3 C40 C39 108.0(4) . . ?
O4 C41A C42A 102.3(8) . . ?
C43A C42A C41A 105.9(12) . . ?
C44A C43A C42A 102.9(12) . . ?
O4 C44A C43A 102.8(12) . . ?
F1 B1 F2 108.0(7) . . ?
F3 B1 F1 110.1(7) . . ?
F3 B1 F2 107.4(9) . . ?
F3 B1 F4 115.2(8) . . ?
F4 B1 F1 108.9(9) . . ?
F4 B1 F2 107.0(6) . . ?
C45 O5 C48 109.5 . . ?
O5 C45 C46 106.4 . . ?
C45 C46 C47 101.5 . . ?
C48 C47 C46 101.5 . . ?
O5 C48 C47 106.4 . . ?
C45A O5A C48A 100.4(11) . . ?
O5A C45A C46A 113.1(13) . . ?
C45A C46A C47A 106.1(13) . . ?
C46A C47A C48A 103.4(12) . . ?
O5A C48A C47A 113.1(12) . . ?
O4 C41 C42 103.8(8) . . ?
C43 C42 C41 106.4(11) . . ?
C42 C43 C44 102.0(10) . . ?
O4 C44 C43 107.8(9) . . ?

# end Validation Reply Form
_olex2_diffrn_ambient_temperature_device Kryoflex
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_pm191               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.956 Why?  
RESPONSE: Due to an instrument malfunction, some data had to be discarded.
We were able to preserve and integrate nearly 96% out to 0.89 A.
;
_vrf_PLAT413_pm191               
;
PROBLEM: Short Inter XH3 .. XHn     H12C     ..H48D     .       1.97 Ang.  
RESPONSE: H48D in part of a disordered THF group.  The close contact may be
a result of disorder.
;
# start Validation Reply Form
_vrf_THETM01_pm191               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: This was a weakly diffracting crystal, with little data beyond 
our maximum resolution.
;
