# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 2232450'
loop_
_audit_author_name
_audit_author_address
'Hidemitsu Uno'
;Ehime University
Japan
;
_audit_update_record             
;
2022-12-23 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2021-12-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'6(F6 Sb), 2(C7 H8 O), 5(C3 H6 O), 2(C63 H70 N7)'
_chemical_formula_sum            'C155 H186 F36 N14 O7 Sb6'
_chemical_formula_weight         3771.67
_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'
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                   55.5390(14)
_cell_length_b                   8.6589(3)
_cell_length_c                   32.5046(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.397(2)
_cell_angle_gamma                90
_cell_volume                     15631.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17623
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.93
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.832
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7600
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1198
_diffrn_reflns_av_unetI/netI     0.1463
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       76
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            72644
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.188
_diffrn_reflns_theta_min         1.447
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11030
_reflns_number_total             22603
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.272
_refine_diff_density_min         -1.741
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1266
_refine_ls_number_reflns         22603
_refine_ls_number_restraints     1421
_refine_ls_R_factor_all          0.1845
_refine_ls_R_factor_gt           0.0896
_refine_ls_restrained_S_all      1.010
_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)+(0.0954P)²+56.5398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1950
_refine_ls_wR_factor_ref         0.2449
_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
 C64-C65 = C65-C66 = C66-C67 = C67-C68 = C68-C69 = C69-C64 = C64A-C65A = C65A-
 C66A = C66A-C67A = C67A-C68A = C68A-C69A = C69A-C64A
 1.39 with sigma of 0.02
 C64-O1 = C64A-O1A
 1.4 with sigma of 0.02
 O1-C70 = O1-C70A
 1.43 with sigma of 0.02
 O4-C78
 1.23 with sigma of 0.02
 C77-C78 = C78-C79
 1.5 with sigma of 0.02
 C64-C66 = C65-C67 = C66-C68 = C67-C69 = C68-C64 = C69-C65 = C64A-C66A = C65A-
 C67A = C66A-C68A = C67A-C69A = C68A-C64A = C69A-C65A
 2.41 with sigma of 0.04
 C65-O1 = C69-O1 = C65A-O1A = C69A-O1A
 2.45 with sigma of 0.04
 C64-C70 = C64A-C70A
 2.3 with sigma of 0.04
 C77-C79
 2.53 with sigma of 0.04
 Sb3-F13 \\sim Sb3-F14 \\sim Sb3-F15 \\sim Sb3-F16 \\sim Sb3-F17 \\sim Sb3-F18
\\sim Sb3A-F13A \\sim Sb3A-
 F14A \\sim Sb3A-F15A \\sim Sb3A-F16A
 with sigma of 0.02
3. Restrained planarity
 O1, C64, C65, C66, C67, C68, C69
 with sigma of 0.1
 O1A, C64A, C65A, C66A, C67A, C68A, C69A
 with sigma of 0.1
4. Rigid bond restraints
 Sb1, F1, F2, F3, F4, F5, F6, F1A, F2A, F3A, F4A, F5A, F6A, Sb2, F7, F8, F9,
 F10, F11, F12, Sb2A, F7A, F8A, F9A, F10A, F11A, F12A, Sb3, F13, F14, F15, F16,
 F17, F18, Sb3A, F13A, F14A, F15A, F16A, F17A, F18A, O1, C64, C65, C66, C67,
 C68, C69, C70, O1A, C64A, C65A, C66A, C67A, C68A, C69A, C70A, O4, C77, C78, C79
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Sb1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F1A \\sim F2A
\\sim F3A \\sim F4A \\sim F5A \\sim F6A \\sim Sb2 \\sim F7 \\sim F8 \\sim F9
\\sim F10 \\sim F11 \\sim F12 \\sim Sb2A \\sim F7A \\sim F8A \\sim F9A \\sim
F10A \\sim F11A \\sim F12A \\sim Sb3 \\sim F13 \\sim F14 \\sim F15 \\sim F16
\\sim F17 \\sim F18 \\sim Sb3A \\sim F13A \\sim F14A \\sim F15A \\sim F16A
\\sim F17A \\sim F18A \\sim O1 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim
C68 \\sim C69 \\sim C70 \\sim O1A \\sim C64A \\sim C65A \\sim C66A \\sim C67A
\\sim C68A \\sim C69A \\sim C70A \\sim O4 \\sim C77 \\sim C78 \\sim C79: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
Uanis(Sb1) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F1A)
\\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F4A) \\sim Ueq,
Uanis(F5A) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(Sb2) \\sim Ueq, Uanis(F7)
\\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq,
Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(Sb2A) \\sim Ueq, Uanis(F7A)
\\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F9A) \\sim Ueq, Uanis(F10A) \\sim Ueq,
Uanis(F11A) \\sim Ueq, Uanis(F12A) \\sim Ueq, Uanis(Sb3) \\sim Ueq, Uanis(F13)
\\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F16) \\sim Ueq,
Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(Sb3A) \\sim Ueq, Uanis(F13A)
\\sim Ueq, Uanis(F14A) \\sim Ueq, Uanis(F15A) \\sim Ueq, Uanis(F16A) \\sim Ueq,
Uanis(F17A) \\sim Ueq, Uanis(F18A) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(C68) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(O1A)
\\sim Ueq, Uanis(C64A) \\sim Ueq, Uanis(C65A) \\sim Ueq, Uanis(C66A) \\sim Ueq,
Uanis(C67A) \\sim Ueq, Uanis(C68A) \\sim Ueq, Uanis(C69A) \\sim Ueq,
Uanis(C70A) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C79) \\sim Ueq: with sigma of 0.04 and sigma for terminal
atoms of 0.08
6. Same fragment restrains
{Sb1, F1A, F2A, F3A, F4A, F5A, F6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Sb1, F1, F2, F3, F4, F5, F6}
{Sb2A, F7A, F8A, F9A, F10A, F11A, F12A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Sb2, F7, F8, F9, F10, F11, F12}
{Sb3A, F13A, F14A, F15A, F16A, F17A, F18A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Sb3, F13, F14, F15, F16, F17, F18}
7. Others
 Sof(O1A)=Sof(C64A)=Sof(C65A)=Sof(H65A)=Sof(C66A)=Sof(H66A)=Sof(C67A)=
 Sof(H67A)=Sof(C68A)=Sof(H68A)=Sof(C69A)=Sof(H69A)=Sof(C70A)=Sof(H70D)=
 Sof(H70E)=Sof(H70F)=1-FVAR(1)
 Sof(O1)=Sof(C64)=Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=Sof(C67)=Sof(H67)=
 Sof(C68)=Sof(H68)=Sof(C69)=Sof(H69)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
 Sof(Sb2)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=1-FVAR(3)
 Sof(Sb2A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(3)
 Sof(Sb3A)=Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(4)
 Sof(Sb3)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=Sof(F18)=FVAR(4)
 Fixed Sof: O4(0.5) C77(0.5) H77A(0.5) H77B(0.5) H77C(0.5) C78(0.5) C79(0.5)
 H79A(0.5) H79B(0.5) H79C(0.5)
8.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C40(H40A,H40B), C42(H42A,H42B), C44(H44A,H44B), C46(H46A,
 H46B), C48(H48A,H48B), C50(H50A,H50B), C52(H52A,H52B), C54(H54A,H54B),
 C56(H56A,H56B), C58(H58A,H58B), C60(H60A,H60B)
8.b Aromatic/amide H refined with riding coordinates:
 C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C65A(H65A), C66A(H66A),
 C67A(H67A), C68A(H68A), C69A(H69A), C33(H33), C34(H34), C36(H36), C37(H37)
8.c Idealised Me refined with riding coordinates:
 C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C45(H45A,H45B,
 H45C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C53(H53A,
 H53B,H53C), C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C),
 C61(H61A,H61B,H61C)
8.d Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C70A(H70D,H70E,H70F), C77(H77A,H77B,H77C), C79(H79A,H79B,
 H79C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C76(H76A,
 H76B,H76C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.40085(2) 1.09418(7) 0.16778(2) 0.03893(16) Uani 1 1 d D U . . .
F1 F 0.36827(8) 1.0389(7) 0.16834(18) 0.0439(15) Uani 0.899(9) 1 d D U P A 1
F2 F 0.40879(11) 0.8958(7) 0.1832(2) 0.0642(19) Uani 0.899(9) 1 d D U P A 1
F3 F 0.43277(9) 1.1513(9) 0.1659(2) 0.067(2) Uani 0.899(9) 1 d D U P A 1
F4 F 0.39189(10) 1.2906(7) 0.1495(2) 0.071(2) Uani 0.899(9) 1 d D U P A 1
F5 F 0.40204(10) 1.0292(10) 0.11248(15) 0.0648(19) Uani 0.899(9) 1 d D U P A 1
F6 F 0.39827(11) 1.1534(10) 0.22230(16) 0.068(2) Uani 0.899(9) 1 d D U P A 1
F1A F 0.3676(3) 1.096(6) 0.1620(14) 0.056(9) Uani 0.101(9) 1 d D U P A 2
F2A F 0.4017(8) 0.886(2) 0.1591(15) 0.055(8) Uani 0.101(9) 1 d D U P A 2
F3A F 0.4338(3) 1.095(6) 0.1785(14) 0.058(9) Uani 0.101(9) 1 d D U P A 2
F4A F 0.4002(8) 1.304(2) 0.1815(15) 0.070(8) Uani 0.101(9) 1 d D U P A 2
F5A F 0.4055(8) 1.140(6) 0.1135(7) 0.066(8) Uani 0.101(9) 1 d D U P A 2
F6A F 0.3956(8) 1.055(6) 0.2245(6) 0.053(9) Uani 0.101(9) 1 d D U P A 2
Sb2 Sb 0.27452(15) 0.4956(9) 0.1641(2) 0.0379(10) Uani 0.485(17) 1 d D U P B 1
F7 F 0.2505(3) 0.378(2) 0.1866(6) 0.081(5) Uani 0.485(17) 1 d D U P B 1
F8 F 0.2960(3) 0.334(2) 0.1678(5) 0.078(5) Uani 0.485(17) 1 d D U P B 1
F9 F 0.2971(3) 0.6187(17) 0.1403(5) 0.062(4) Uani 0.485(17) 1 d D U P B 1
F10 F 0.2535(3) 0.6580(16) 0.1597(6) 0.074(4) Uani 0.485(17) 1 d D U P B 1
F11 F 0.2662(3) 0.426(2) 0.1114(4) 0.066(4) Uani 0.485(17) 1 d D U P B 1
F12 F 0.2813(3) 0.574(3) 0.2156(4) 0.095(5) Uani 0.485(17) 1 d D U P B 1
Sb2A Sb 0.27819(13) 0.4700(8) 0.1687(2) 0.0334(7) Uani 0.515(17) 1 d D U P B 2
F7A F 0.2497(3) 0.362(2) 0.1774(5) 0.064(4) Uani 0.515(17) 1 d D U P B 2
F8A F 0.2934(3) 0.2892(15) 0.1553(5) 0.065(4) Uani 0.515(17) 1 d D U P B 2
F9A F 0.3046(2) 0.5840(18) 0.1575(5) 0.071(4) Uani 0.515(17) 1 d D U P B 2
F10A F 0.2616(3) 0.6435(14) 0.1821(6) 0.080(4) Uani 0.515(17) 1 d D U P B 2
F11A F 0.2696(3) 0.487(2) 0.1130(4) 0.083(5) Uani 0.515(17) 1 d D U P B 2
F12A F 0.2854(2) 0.449(3) 0.2228(3) 0.084(5) Uani 0.515(17) 1 d D U P B 2
Sb3 Sb 0.44892(2) 0.82532(8) 0.41308(2) 0.0490(3) Uani 0.926(2) 1 d D U P C 1
F13 F 0.47363(11) 0.6851(8) 0.4063(2) 0.104(2) Uani 0.926(2) 1 d D U P C 1
F14 F 0.46591(11) 0.9158(7) 0.4561(2) 0.077(2) Uani 0.926(2) 1 d D U P C 1
F15 F 0.42394(11) 0.9616(9) 0.4245(3) 0.101(2) Uani 0.926(2) 1 d D U P C 1
F16 F 0.43040(17) 0.7293(8) 0.3738(3) 0.136(3) Uani 0.926(2) 1 d D U P C 1
F17 F 0.4602(2) 0.9657(9) 0.3771(2) 0.139(3) Uani 0.926(2) 1 d D U P C 1
F18 F 0.43686(14) 0.6835(8) 0.4495(2) 0.100(2) Uani 0.926(2) 1 d D U P C 1
Sb3A Sb 0.4330(3) 0.8424(13) 0.4352(4) 0.086(4) Uani 0.074(2) 1 d D U P C 2
F13A F 0.4412(10) 0.687(5) 0.3993(15) 0.097(8) Uani 0.074(2) 1 d D U P C 2
F14A F 0.4648(5) 0.876(7) 0.4488(19) 0.080(9) Uani 0.074(2) 1 d D U P C 2
F15A F 0.4249(10) 0.987(6) 0.4749(14) 0.095(10) Uani 0.074(2) 1 d D U P C 2
F16A F 0.4008(4) 0.800(7) 0.4273(19) 0.102(10) Uani 0.074(2) 1 d D U P C 2
F17A F 0.4326(12) 0.999(5) 0.3976(15) 0.091(9) Uani 0.074(2) 1 d D U P C 2
F18A F 0.4317(12) 0.689(5) 0.4741(15) 0.098(10) Uani 0.074(2) 1 d D U P C 2
O1 O 0.2741(2) 0.2086(14) 0.5178(3) 0.098(3) Uani 0.714(8) 1 d D U P D 1
C64 C 0.2877(2) 0.1788(12) 0.4830(3) 0.062(3) Uani 0.714(8) 1 d D U P D 1
C65 C 0.3129(2) 0.1779(17) 0.4831(4) 0.061(3) Uani 0.714(8) 1 d D U P D 1
H65 H 0.3219 0.1991 0.5075 0.073 Uiso 0.714(8) 1 calc R U P D 1
C66 C 0.3245(2) 0.1446(15) 0.4460(3) 0.054(3) Uani 0.714(8) 1 d D U P D 1
H66 H 0.3416 0.1434 0.4452 0.065 Uiso 0.714(8) 1 calc R U P D 1
C67 C 0.3117(2) 0.114(3) 0.4109(4) 0.050(3) Uani 0.714(8) 1 d D U P D 1
H67 H 0.3199 0.0898 0.3861 0.061 Uiso 0.714(8) 1 calc R U P D 1
C68 C 0.2869(2) 0.1177(16) 0.4114(4) 0.059(3) Uani 0.714(8) 1 d D U P D 1
H68 H 0.2781 0.0967 0.3868 0.071 Uiso 0.714(8) 1 calc R U P D 1
C69 C 0.2748(2) 0.1514(16) 0.4468(4) 0.064(3) Uani 0.714(8) 1 d D U P D 1
H69 H 0.2577 0.1561 0.4468 0.077 Uiso 0.714(8) 1 calc R U P D 1
C70 C 0.2866(4) 0.233(4) 0.5557(5) 0.104(7) Uani 0.714(8) 1 d D U P D 1
H70A H 0.2960 0.1405 0.5625 0.156 Uiso 0.714(8) 1 calc R U P D 1
H70B H 0.2749 0.2528 0.5775 0.156 Uiso 0.714(8) 1 calc R U P D 1
H70C H 0.2974 0.3216 0.5530 0.156 Uiso 0.714(8) 1 calc R U P D 1
O1A O 0.3109(4) 0.174(3) 0.5357(5) 0.064(5) Uani 0.286(8) 1 d D U P D 2
C64A C 0.3113(4) 0.159(2) 0.4932(6) 0.058(4) Uani 0.286(8) 1 d D U P D 2
C65A C 0.3334(4) 0.106(3) 0.4776(6) 0.056(4) Uani 0.286(8) 1 d D U P D 2
H65A H 0.3467 0.0904 0.4955 0.067 Uiso 0.286(8) 1 calc R U P D 2
C66A C 0.3354(5) 0.078(3) 0.4358(7) 0.054(4) Uani 0.286(8) 1 d D U P D 2
H66A H 0.3495 0.0316 0.4251 0.065 Uiso 0.286(8) 1 calc R U P D 2
C67A C 0.3164(6) 0.117(6) 0.4098(9) 0.054(4) Uani 0.286(8) 1 d D U P D 2
H67A H 0.3182 0.1060 0.3809 0.065 Uiso 0.286(8) 1 calc R U P D 2
C68A C 0.2950(5) 0.172(4) 0.4252(7) 0.059(4) Uani 0.286(8) 1 d D U P D 2
H68A H 0.2821 0.1947 0.4068 0.070 Uiso 0.286(8) 1 calc R U P D 2
C69A C 0.2919(5) 0.195(4) 0.4674(7) 0.062(4) Uani 0.286(8) 1 d D U P D 2
H69A H 0.2772 0.2345 0.4782 0.075 Uiso 0.286(8) 1 calc R U P D 2
C70A C 0.2897(7) 0.202(10) 0.5534(9) 0.079(10) Uani 0.286(8) 1 d D U P D 2
H70D H 0.2827 0.2961 0.5415 0.118 Uiso 0.286(8) 1 calc R U P D 2
H70E H 0.2921 0.2166 0.5830 0.118 Uiso 0.286(8) 1 calc R U P D 2
H70F H 0.2789 0.1149 0.5486 0.118 Uiso 0.286(8) 1 calc R U P D 2
O4 O 0.5117(3) 0.5926(19) 0.2886(6) 0.110(5) Uani 0.5 1 d D U P E -1
C77 C 0.5188(5) 0.813(3) 0.3289(7) 0.119(9) Uani 0.5 1 d D U P E -1
H77A H 0.5273 0.7400 0.3469 0.179 Uiso 0.5 1 calc R U P E -1
H77B H 0.5059 0.8638 0.3444 0.179 Uiso 0.5 1 calc R U P E -1
H77C H 0.5301 0.8911 0.3190 0.179 Uiso 0.5 1 calc R U P E -1
C78 C 0.5083(4) 0.730(2) 0.2938(7) 0.090(6) Uani 0.5 1 d D U P E -1
C79 C 0.4959(5) 0.823(3) 0.2614(8) 0.113(10) Uani 0.5 1 d D U P E -1
H79A H 0.4943 0.7614 0.2363 0.170 Uiso 0.5 1 calc R U P E -1
H79B H 0.5052 0.9163 0.2557 0.170 Uiso 0.5 1 calc R U P E -1
H79C H 0.4798 0.8522 0.2711 0.170 Uiso 0.5 1 calc R U P E -1
O2 O 0.36752(14) 0.0964(9) 0.3641(3) 0.086(2) Uani 1 1 d . . . . .
C71 C 0.3971(3) 0.0049(14) 0.3216(4) 0.102(5) Uani 1 1 d . . . . .
H71A H 0.4008 0.1150 0.3187 0.153 Uiso 1 1 calc R U . . .
H71B H 0.3922 -0.0370 0.2948 0.153 Uiso 1 1 calc R U . . .
H71C H 0.4114 -0.0501 0.3316 0.153 Uiso 1 1 calc R U . . .
C72 C 0.3779(2) -0.0142(12) 0.3502(4) 0.071(3) Uani 1 1 d . . . . .
C73 C 0.3709(2) -0.1753(13) 0.3612(5) 0.117(5) Uani 1 1 d . . . . .
H73A H 0.3805 -0.2096 0.3850 0.176 Uiso 1 1 calc R U . . .
H73B H 0.3739 -0.2438 0.3378 0.176 Uiso 1 1 calc R U . . .
H73C H 0.3538 -0.1784 0.3681 0.176 Uiso 1 1 calc R U . . .
O3 O 0.37645(17) 0.7691(15) 0.4791(3) 0.154(5) Uani 1 1 d . . . . .
C74 C 0.4099(3) 0.791(3) 0.5273(4) 0.173(10) Uani 1 1 d . . . . .
H74A H 0.4092 0.6782 0.5291 0.260 Uiso 1 1 calc R U . . .
H74B H 0.4085 0.8355 0.5549 0.260 Uiso 1 1 calc R U . . .
H74C H 0.4253 0.8221 0.5153 0.260 Uiso 1 1 calc R U . . .
C75 C 0.3909(3) 0.845(2) 0.5023(4) 0.112(5) Uani 1 1 d . . . . .
C76 C 0.3832(3) 1.030(3) 0.5000(4) 0.164(9) Uani 1 1 d . . . . .
H76A H 0.3956 1.0880 0.4852 0.246 Uiso 1 1 calc R U . . .
H76B H 0.3818 1.0716 0.5280 0.246 Uiso 1 1 calc R U . . .
H76C H 0.3677 1.0409 0.4857 0.246 Uiso 1 1 calc R U . . .
N1 N 0.34168(8) 0.4840(6) 0.39232(13) 0.0182(10) Uani 1 1 d . . . . .
N2 N 0.34996(8) 0.4858(6) 0.47422(14) 0.0211(11) Uani 1 1 d . . . . .
N3 N 0.39296(8) 0.4061(7) 0.50818(14) 0.0234(12) Uani 1 1 d . . . . .
N4 N 0.43150(8) 0.3490(6) 0.46084(14) 0.0185(10) Uani 1 1 d . . . . .
N5 N 0.42875(8) 0.3763(6) 0.37837(14) 0.0203(11) Uani 1 1 d . . . . .
N6 N 0.38687(8) 0.4259(6) 0.33739(13) 0.0175(10) Uani 1 1 d . . . . .
N7 N 0.29124(9) 0.0184(7) 0.21431(15) 0.0257(12) Uani 1 1 d . . . . .
C1 C 0.36510(10) 0.4443(7) 0.40543(17) 0.0175(12) Uani 1 1 d . . . . .
C2 C 0.36825(10) 0.4431(8) 0.44826(17) 0.0207(13) Uani 1 1 d . . . . .
C3 C 0.39028(10) 0.4088(8) 0.46598(17) 0.0196(12) Uani 1 1 d . . . . .
C4 C 0.40981(9) 0.3834(7) 0.44213(16) 0.0168(12) Uani 1 1 d . . . . .
C5 C 0.40775(9) 0.3907(7) 0.40034(17) 0.0182(12) Uani 1 1 d . . . . .
C6 C 0.38570(10) 0.4162(7) 0.38026(16) 0.0176(12) Uani 1 1 d . . . . .
C7 C 0.33218(10) 0.4802(7) 0.35306(17) 0.0196(12) Uani 1 1 d . . . . .
C8 C 0.31012(10) 0.5550(8) 0.35318(18) 0.0214(13) Uani 1 1 d . . . . .
C9 C 0.30485(11) 0.5989(8) 0.39357(17) 0.0224(13) Uani 1 1 d . . . . .
C10 C 0.32429(10) 0.5518(8) 0.41849(18) 0.0227(13) Uani 1 1 d . . . . .
C11 C 0.32860(10) 0.5473(8) 0.46246(18) 0.0249(14) Uani 1 1 d . . . . .
C12 C 0.31594(11) 0.5842(9) 0.49914(19) 0.0332(17) Uani 1 1 d . . . . .
C13 C 0.33109(11) 0.5569(9) 0.53271(19) 0.0320(17) Uani 1 1 d . . . . .
C14 C 0.35271(11) 0.4893(8) 0.51795(18) 0.0268(15) Uani 1 1 d . . . . .
C15 C 0.37472(11) 0.4370(8) 0.53526(18) 0.0259(14) Uani 1 1 d . . . . .
C16 C 0.38457(12) 0.4048(9) 0.57548(18) 0.0321(17) Uani 1 1 d . . . . .
C17 C 0.40854(12) 0.3677(9) 0.57131(18) 0.0290(15) Uani 1 1 d . . . . .
C18 C 0.41462(11) 0.3646(8) 0.52839(17) 0.0244(14) Uani 1 1 d . . . . .
C19 C 0.43428(10) 0.3332(7) 0.50355(17) 0.0210(13) Uani 1 1 d . . . . .
C20 C 0.45871(10) 0.2843(8) 0.50854(18) 0.0233(13) Uani 1 1 d . . . . .
C21 C 0.46965(10) 0.2776(8) 0.47075(17) 0.0214(13) Uani 1 1 d . . . . .
C22 C 0.45223(10) 0.3254(8) 0.43977(18) 0.0210(13) Uani 1 1 d . . . . .
C23 C 0.45150(10) 0.3447(7) 0.39679(18) 0.0220(13) Uani 1 1 d . . . . .
C24 C 0.46819(11) 0.3523(10) 0.3639(2) 0.0359(18) Uani 1 1 d . . . . .
C25 C 0.45550(11) 0.3797(10) 0.3269(2) 0.0364(19) Uani 1 1 d . . . . .
C26 C 0.43059(10) 0.4006(9) 0.33714(18) 0.0274(15) Uani 1 1 d . . . . .
C27 C 0.40896(10) 0.4424(8) 0.31554(17) 0.0234(14) Uani 1 1 d . . . . .
C28 C 0.40313(11) 0.4839(8) 0.27490(18) 0.0276(15) Uani 1 1 d . . . . .
C29 C 0.37795(11) 0.4777(8) 0.27157(17) 0.0234(13) Uani 1 1 d . . . . .
C30 C 0.36837(10) 0.4358(7) 0.30911(17) 0.0209(13) Uani 1 1 d . . . . .
C31 C 0.34372(10) 0.3979(8) 0.31986(16) 0.0198(12) Uani 1 1 d . . . . .
C32 C 0.33128(10) 0.2897(7) 0.29595(16) 0.0182(12) Uani 1 1 d . . . . .
C33 C 0.34238(11) 0.2069(8) 0.26276(18) 0.0249(14) Uani 1 1 d . . . . .
H33 H 0.3593 0.2164 0.2591 0.030 Uiso 1 1 calc R U . . .
C34 C 0.32979(10) 0.1165(8) 0.23674(18) 0.0239(13) Uani 1 1 d . . . . .
H34 H 0.3378 0.0659 0.2148 0.029 Uiso 1 1 calc R U . . .
C35 C 0.30441(11) 0.0959(8) 0.24175(18) 0.0226(13) Uani 1 1 d . . . . .
C36 C 0.29372(10) 0.1561(7) 0.27835(17) 0.0219(13) Uani 1 1 d . . . . .
H36 H 0.2774 0.1323 0.2845 0.026 Uiso 1 1 calc R U . . .
C37 C 0.30660(10) 0.2464(8) 0.30421(17) 0.0217(13) Uani 1 1 d . . . . .
H37 H 0.2992 0.2827 0.3287 0.026 Uiso 1 1 calc R U . . .
C38 C 0.29615(10) 0.6034(8) 0.31553(18) 0.0238(14) Uani 1 1 d . . . . .
H38A H 0.2788 0.6085 0.3222 0.029 Uiso 1 1 calc R U . . .
H38B H 0.2982 0.5250 0.2937 0.029 Uiso 1 1 calc R U . . .
C39 C 0.30430(14) 0.7584(11) 0.2998(2) 0.050(2) Uani 1 1 d . . . . .
H39A H 0.3028 0.8355 0.3217 0.076 Uiso 1 1 calc R U . . .
H39B H 0.2942 0.7888 0.2763 0.076 Uiso 1 1 calc R U . . .
H39C H 0.3211 0.7516 0.2912 0.076 Uiso 1 1 calc R U . . .
C40 C 0.28174(10) 0.6812(8) 0.40370(19) 0.0271(15) Uani 1 1 d . . . . .
H40A H 0.2783 0.7597 0.3823 0.032 Uiso 1 1 calc R U . . .
H40B H 0.2836 0.7355 0.4303 0.032 Uiso 1 1 calc R U . . .
C41 C 0.26043(11) 0.5685(10) 0.4063(2) 0.0367(18) Uani 1 1 d . . . . .
H41A H 0.2597 0.5058 0.3812 0.055 Uiso 1 1 calc R U . . .
H41B H 0.2454 0.6269 0.4091 0.055 Uiso 1 1 calc R U . . .
H41C H 0.2626 0.5009 0.4302 0.055 Uiso 1 1 calc R U . . .
C42 C 0.29017(14) 0.6401(12) 0.5037(2) 0.049(2) Uani 1 1 d . . . . .
H42A H 0.2806 0.6068 0.4795 0.059 Uiso 1 1 calc R U . . .
H42B H 0.2830 0.5926 0.5285 0.059 Uiso 1 1 calc R U . . .
C43 C 0.28903(18) 0.8095(12) 0.5073(3) 0.065(3) Uani 1 1 d . . . . .
H43A H 0.2918 0.8395 0.5360 0.098 Uiso 1 1 calc R U . . .
H43B H 0.2731 0.8457 0.4983 0.098 Uiso 1 1 calc R U . . .
H43C H 0.3014 0.8562 0.4900 0.098 Uiso 1 1 calc R U . . .
C44 C 0.32572(12) 0.6069(10) 0.57592(19) 0.0375(19) Uani 1 1 d . . . . .
H44A H 0.3296 0.5217 0.5952 0.045 Uiso 1 1 calc R U . . .
H44B H 0.3083 0.6300 0.5783 0.045 Uiso 1 1 calc R U . . .
C45 C 0.34033(15) 0.7500(11) 0.5877(2) 0.052(2) Uani 1 1 d . . . . .
H45A H 0.3573 0.7212 0.5916 0.078 Uiso 1 1 calc R U . . .
H45B H 0.3341 0.7934 0.6133 0.078 Uiso 1 1 calc R U . . .
H45C H 0.3390 0.8271 0.5657 0.078 Uiso 1 1 calc R U . . .
C46 C 0.37000(12) 0.3915(11) 0.61435(19) 0.041(2) Uani 1 1 d . . . . .
H46A H 0.3610 0.4885 0.6189 0.049 Uiso 1 1 calc R U . . .
H46B H 0.3809 0.3756 0.6382 0.049 Uiso 1 1 calc R U . . .
C47 C 0.35230(14) 0.2554(12) 0.6111(2) 0.053(2) Uani 1 1 d . . . . .
H47A H 0.3501 0.2270 0.5822 0.080 Uiso 1 1 calc R U . . .
H47B H 0.3368 0.2857 0.6227 0.080 Uiso 1 1 calc R U . . .
H47C H 0.3587 0.1670 0.6264 0.080 Uiso 1 1 calc R U . . .
C48 C 0.42569(11) 0.3458(10) 0.60726(19) 0.0343(17) Uani 1 1 d . . . . .
H48A H 0.4371 0.2611 0.6010 0.041 Uiso 1 1 calc R U . . .
H48B H 0.4164 0.3160 0.6320 0.041 Uiso 1 1 calc R U . . .
C49 C 0.43985(14) 0.4934(11) 0.6163(2) 0.049(2) Uani 1 1 d . . . . .
H49A H 0.4500 0.5187 0.5927 0.074 Uiso 1 1 calc R U . . .
H49B H 0.4501 0.4776 0.6407 0.074 Uiso 1 1 calc R U . . .
H49C H 0.4286 0.5784 0.6214 0.074 Uiso 1 1 calc R U . . .
C50 C 0.47049(10) 0.2261(8) 0.54779(18) 0.0257(14) Uani 1 1 d . . . . .
H50A H 0.4670 0.2980 0.5707 0.031 Uiso 1 1 calc R U . . .
H50B H 0.4882 0.2217 0.5442 0.031 Uiso 1 1 calc R U . . .
C51 C 0.46091(13) 0.0646(9) 0.5582(2) 0.0357(17) Uani 1 1 d . . . . .
H51A H 0.4441 0.0724 0.5667 0.054 Uiso 1 1 calc R U . . .
H51B H 0.4705 0.0203 0.5807 0.054 Uiso 1 1 calc R U . . .
H51C H 0.4620 -0.0019 0.5339 0.054 Uiso 1 1 calc R U . . .
C52 C 0.49504(10) 0.2219(8) 0.46369(18) 0.0241(13) Uani 1 1 d . . . . .
H52A H 0.4964 0.1860 0.4349 0.029 Uiso 1 1 calc R U . . .
H52B H 0.4982 0.1322 0.4818 0.029 Uiso 1 1 calc R U . . .
C53 C 0.51443(11) 0.3445(8) 0.4717(2) 0.0304(15) Uani 1 1 d . . . . .
H53A H 0.5107 0.4376 0.4558 0.046 Uiso 1 1 calc R U . . .
H53B H 0.5302 0.3042 0.4635 0.046 Uiso 1 1 calc R U . . .
H53C H 0.5148 0.3701 0.5011 0.046 Uiso 1 1 calc R U . . .
C54 C 0.49524(11) 0.3404(12) 0.3662(2) 0.050(3) Uani 1 1 d . . . . .
H54A H 0.5004 0.3602 0.3949 0.060 Uiso 1 1 calc R U . . .
H54B H 0.5022 0.4227 0.3488 0.060 Uiso 1 1 calc R U . . .
C55 C 0.50559(15) 0.1875(15) 0.3528(3) 0.076(4) Uani 1 1 d . . . . .
H55A H 0.5011 0.1073 0.3726 0.114 Uiso 1 1 calc R U . . .
H55B H 0.5232 0.1952 0.3515 0.114 Uiso 1 1 calc R U . . .
H55C H 0.4992 0.1606 0.3255 0.114 Uiso 1 1 calc R U . . .
C56 C 0.46631(12) 0.3723(14) 0.2853(2) 0.063(3) Uani 1 1 d . . . . .
H56A H 0.4832 0.3774 0.2876 0.075 Uiso 1 1 calc R U . . .
H56B H 0.4611 0.4571 0.2696 0.075 Uiso 1 1 calc R U . . .
C57 C 0.45907(17) 0.2219(16) 0.2636(2) 0.088(5) Uani 1 1 d . . . . .
H57A H 0.4641 0.1336 0.2804 0.132 Uiso 1 1 calc R U . . .
H57B H 0.4669 0.2167 0.2367 0.132 Uiso 1 1 calc R U . . .
H57C H 0.4416 0.2194 0.2598 0.132 Uiso 1 1 calc R U . . .
C58 C 0.41978(12) 0.5345(11) 0.2415(2) 0.046(2) Uani 1 1 d . . . . .
H58A H 0.4110 0.5453 0.2168 0.055 Uiso 1 1 calc R U . . .
H58B H 0.4315 0.4577 0.2374 0.055 Uiso 1 1 calc R U . . .
C59 C 0.43215(15) 0.6851(14) 0.2513(3) 0.074(4) Uani 1 1 d . . . . .
H59A H 0.4209 0.7535 0.2656 0.112 Uiso 1 1 calc R U . . .
H59B H 0.4374 0.7343 0.2257 0.112 Uiso 1 1 calc R U . . .
H59C H 0.4462 0.6654 0.2689 0.112 Uiso 1 1 calc R U . . .
C60 C 0.36337(11) 0.5266(9) 0.23404(18) 0.0297(16) Uani 1 1 d . . . . .
H60A H 0.3467 0.4880 0.2367 0.036 Uiso 1 1 calc R U . . .
H60B H 0.3704 0.4795 0.2091 0.036 Uiso 1 1 calc R U . . .
C61 C 0.36292(13) 0.7020(10) 0.2291(2) 0.043(2) Uani 1 1 d . . . . .
H61A H 0.3599 0.7502 0.2558 0.065 Uiso 1 1 calc R U . . .
H61B H 0.3501 0.7309 0.2097 0.065 Uiso 1 1 calc R U . . .
H61C H 0.3785 0.7373 0.2186 0.065 Uiso 1 1 calc R U . . .
C62 C 0.30149(13) -0.0416(9) 0.1756(2) 0.0350(16) Uani 1 1 d . . . . .
H62A H 0.3133 0.0323 0.1650 0.053 Uiso 1 1 calc R U . . .
H62B H 0.2886 -0.0561 0.1553 0.053 Uiso 1 1 calc R U . . .
H62C H 0.3094 -0.1407 0.1810 0.053 Uiso 1 1 calc R U . . .
C63 C 0.26532(12) -0.0057(9) 0.2193(2) 0.0336(16) Uani 1 1 d . . . . .
H63A H 0.2624 -0.0612 0.2451 0.050 Uiso 1 1 calc R U . . .
H63B H 0.2591 -0.0666 0.1961 0.050 Uiso 1 1 calc R U . . .
H63C H 0.2571 0.0944 0.2200 0.050 Uiso 1 1 calc R U . . .


_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 1.872(5) . ?
Sb1 F2 1.842(6) . ?
Sb1 F3 1.842(5) . ?
Sb1 F4 1.867(6) . ?
Sb1 F5 1.885(5) . ?
Sb1 F6 1.851(5) . ?
Sb1 F1A 1.853(16) . ?
Sb1 F2A 1.828(17) . ?
Sb1 F3A 1.860(16) . ?
Sb1 F4A 1.872(17) . ?
Sb1 F5A 1.830(16) . ?
Sb1 F6A 1.901(16) . ?
Sb2 F7 1.836(10) . ?
Sb2 F8 1.840(11) . ?
Sb2 F9 1.823(10) . ?
Sb2 F10 1.833(11) . ?
Sb2 F11 1.872(10) . ?
Sb2 F12 1.840(10) . ?
Sb2A F7A 1.864(10) . ?
Sb2A F8A 1.833(10) . ?
Sb2A F9A 1.807(9) . ?
Sb2A F10A 1.818(10) . ?
Sb2A F11A 1.873(10) . ?
Sb2A F12A 1.811(9) . ?
Sb3 F13 1.847(6) . ?
Sb3 F14 1.855(5) . ?
Sb3 F15 1.861(7) . ?
Sb3 F16 1.834(5) . ?
Sb3 F17 1.802(7) . ?
Sb3 F18 1.835(6) . ?
Sb3A F13A 1.841(14) . ?
Sb3A F14A 1.838(14) . ?
Sb3A F15A 1.855(14) . ?
Sb3A F16A 1.844(14) . ?
Sb3A F17A 1.827(14) . ?
Sb3A F18A 1.836(14) . ?
O1 C64 1.389(11) . ?
O1 C70 1.424(15) . ?
C64 C65 1.399(13) . ?
C64 C69 1.393(13) . ?
C65 H65 0.9500 . ?
C65 C66 1.400(13) . ?
C66 H66 0.9500 . ?
C66 C67 1.367(14) . ?
C67 H67 0.9500 . ?
C67 C68 1.377(13) . ?
C68 H68 0.9500 . ?
C68 C69 1.369(13) . ?
C69 H69 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
O1A C64A 1.386(17) . ?
O1A C70A 1.34(4) . ?
C64A C65A 1.405(17) . ?
C64A C69A 1.397(18) . ?
C65A H65A 0.9500 . ?
C65A C66A 1.385(17) . ?
C66A H66A 0.9500 . ?
C66A C67A 1.392(18) . ?
C67A H67A 0.9500 . ?
C67A C68A 1.378(18) . ?
C68A H68A 0.9500 . ?
C68A C69A 1.399(18) . ?
C69A H69A 0.9500 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
O4 C78 1.217(16) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C78 1.465(17) . ?
C78 C79 1.491(18) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
O2 C72 1.206(14) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C72 1.432(17) . ?
C72 C73 1.492(14) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
O3 C75 1.276(17) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 C75 1.41(2) . ?
C75 C76 1.66(2) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
N1 C1 1.408(7) . ?
N1 C7 1.378(7) . ?
N1 C10 1.419(7) . ?
N2 C2 1.376(7) . ?
N2 C11 1.353(7) . ?
N2 C14 1.429(7) . ?
N3 C3 1.379(7) . ?
N3 C15 1.373(7) . ?
N3 C18 1.413(8) . ?
N4 C4 1.378(7) . ?
N4 C19 1.402(7) . ?
N4 C22 1.359(7) . ?
N5 C5 1.377(7) . ?
N5 C23 1.421(7) . ?
N5 C26 1.361(7) . ?
N6 C6 1.398(7) . ?
N6 C27 1.429(7) . ?
N6 C30 1.377(7) . ?
N7 C35 1.332(8) . ?
N7 C62 1.477(8) . ?
N7 C63 1.465(8) . ?
C1 C2 1.402(8) . ?
C1 C6 1.432(7) . ?
C2 C3 1.381(8) . ?
C3 C4 1.355(7) . ?
C4 C5 1.364(8) . ?
C5 C6 1.401(8) . ?
C7 C8 1.385(8) . ?
C7 C31 1.447(8) . ?
C8 C9 1.400(8) . ?
C8 C38 1.504(8) . ?
C9 C10 1.406(8) . ?
C9 C40 1.507(8) . ?
C10 C11 1.448(8) . ?
C11 C12 1.425(8) . ?
C12 C13 1.394(9) . ?
C12 C42 1.519(10) . ?
C13 C14 1.422(9) . ?
C13 C44 1.502(8) . ?
C14 C15 1.416(9) . ?
C15 C16 1.441(9) . ?
C16 C17 1.377(9) . ?
C16 C46 1.509(9) . ?
C17 C18 1.438(8) . ?
C17 C48 1.515(8) . ?
C18 C19 1.390(8) . ?
C19 C20 1.429(8) . ?
C20 C21 1.375(8) . ?
C20 C50 1.516(8) . ?
C21 C22 1.451(8) . ?
C21 C52 1.510(8) . ?
C22 C23 1.407(8) . ?
C23 C24 1.421(8) . ?
C24 C25 1.410(9) . ?
C24 C54 1.507(9) . ?
C25 C26 1.437(8) . ?
C25 C56 1.484(9) . ?
C26 C27 1.434(8) . ?
C27 C28 1.405(8) . ?
C28 C29 1.403(8) . ?
C28 C58 1.497(8) . ?
C29 C30 1.383(8) . ?
C29 C60 1.519(8) . ?
C30 C31 1.453(8) . ?
C31 C32 1.397(8) . ?
C32 C33 1.438(8) . ?
C32 C37 1.448(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.345(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.431(8) . ?
C35 C36 1.431(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.350(8) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.507(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.537(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.473(13) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.529(11) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.538(12) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.528(11) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.534(10) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.533(9) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.509(14) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9400 . ?
C56 H56B 0.9400 . ?
C56 C57 1.533(15) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9400 . ?
C58 H58B 0.9400 . ?
C58 C59 1.508(13) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.527(11) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 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
F1 Sb1 F5 88.5(2) . . ?
F2 Sb1 F1 89.3(3) . . ?
F2 Sb1 F4 176.7(3) . . ?
F2 Sb1 F5 88.3(3) . . ?
F2 Sb1 F6 91.0(3) . . ?
F3 Sb1 F1 178.5(3) . . ?
F3 Sb1 F2 91.8(3) . . ?
F3 Sb1 F4 90.0(3) . . ?
F3 Sb1 F5 90.5(3) . . ?
F3 Sb1 F6 92.2(3) . . ?
F4 Sb1 F1 88.9(3) . . ?
F4 Sb1 F5 88.9(3) . . ?
F6 Sb1 F1 88.9(2) . . ?
F6 Sb1 F4 91.7(3) . . ?
F6 Sb1 F5 177.3(3) . . ?
F1A Sb1 F3A 174.9(16) . . ?
F1A Sb1 F4A 89.7(14) . . ?
F1A Sb1 F6A 86.6(13) . . ?
F2A Sb1 F1A 91.1(14) . . ?
F2A Sb1 F3A 90.5(14) . . ?
F2A Sb1 F4A 175.1(16) . . ?
F2A Sb1 F5A 93.6(15) . . ?
F2A Sb1 F6A 88.7(14) . . ?
F3A Sb1 F4A 88.3(14) . . ?
F3A Sb1 F6A 88.6(14) . . ?
F4A Sb1 F6A 86.5(14) . . ?
F5A Sb1 F1A 92.7(14) . . ?
F5A Sb1 F3A 92.0(14) . . ?
F5A Sb1 F4A 91.2(15) . . ?
F5A Sb1 F6A 177.6(17) . . ?
F7 Sb2 F8 91.5(8) . . ?
F7 Sb2 F11 90.7(7) . . ?
F7 Sb2 F12 89.2(7) . . ?
F8 Sb2 F11 88.4(7) . . ?
F8 Sb2 F12 95.2(8) . . ?
F9 Sb2 F7 176.8(9) . . ?
F9 Sb2 F8 91.4(7) . . ?
F9 Sb2 F10 87.6(6) . . ?
F9 Sb2 F11 88.0(7) . . ?
F9 Sb2 F12 92.0(7) . . ?
F10 Sb2 F7 89.6(8) . . ?
F10 Sb2 F8 178.9(8) . . ?
F10 Sb2 F11 91.2(7) . . ?
F10 Sb2 F12 85.2(7) . . ?
F12 Sb2 F11 176.4(9) . . ?
F7A Sb2A F11A 88.6(7) . . ?
F8A Sb2A F7A 90.0(7) . . ?
F8A Sb2A F11A 87.4(7) . . ?
F9A Sb2A F7A 175.6(8) . . ?
F9A Sb2A F8A 92.5(6) . . ?
F9A Sb2A F10A 90.6(6) . . ?
F9A Sb2A F11A 88.0(7) . . ?
F9A Sb2A F12A 94.3(7) . . ?
F10A Sb2A F7A 86.8(7) . . ?
F10A Sb2A F8A 176.9(7) . . ?
F10A Sb2A F11A 92.3(7) . . ?
F12A Sb2A F7A 89.1(7) . . ?
F12A Sb2A F8A 92.6(7) . . ?
F12A Sb2A F10A 87.6(7) . . ?
F12A Sb2A F11A 177.7(8) . . ?
F13 Sb3 F14 89.6(3) . . ?
F13 Sb3 F15 175.2(4) . . ?
F14 Sb3 F15 87.6(3) . . ?
F16 Sb3 F13 91.8(3) . . ?
F16 Sb3 F14 175.2(4) . . ?
F16 Sb3 F15 90.7(4) . . ?
F16 Sb3 F18 86.5(4) . . ?
F17 Sb3 F13 96.0(4) . . ?
F17 Sb3 F14 91.5(4) . . ?
F17 Sb3 F15 88.0(4) . . ?
F17 Sb3 F16 92.9(4) . . ?
F17 Sb3 F18 178.9(5) . . ?
F18 Sb3 F13 85.0(4) . . ?
F18 Sb3 F14 89.0(3) . . ?
F18 Sb3 F15 91.1(4) . . ?
F13A Sb3A F15A 175.2(18) . . ?
F13A Sb3A F16A 90.5(15) . . ?
F14A Sb3A F13A 91.7(15) . . ?
F14A Sb3A F15A 87.9(15) . . ?
F14A Sb3A F16A 173.7(18) . . ?
F16A Sb3A F15A 89.4(15) . . ?
F17A Sb3A F13A 96.9(17) . . ?
F17A Sb3A F14A 93.0(16) . . ?
F17A Sb3A F15A 87.9(16) . . ?
F17A Sb3A F16A 92.6(16) . . ?
F17A Sb3A F18A 176.5(19) . . ?
F18A Sb3A F13A 85.4(15) . . ?
F18A Sb3A F14A 89.5(15) . . ?
F18A Sb3A F15A 89.8(16) . . ?
F18A Sb3A F16A 84.8(15) . . ?
C64 O1 C70 117.9(13) . . ?
O1 C64 C65 123.2(11) . . ?
O1 C64 C69 116.0(11) . . ?
C69 C64 C65 120.7(10) . . ?
C64 C65 H65 121.2 . . ?
C64 C65 C66 117.6(11) . . ?
C66 C65 H65 121.2 . . ?
C65 C66 H66 119.3 . . ?
C67 C66 C65 121.4(11) . . ?
C67 C66 H66 119.3 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.0(12) . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 119.7 . . ?
C69 C68 C67 120.7(12) . . ?
C69 C68 H68 119.7 . . ?
C64 C69 H69 120.2 . . ?
C68 C69 C64 119.6(11) . . ?
C68 C69 H69 120.2 . . ?
O1 C70 H70A 109.5 . . ?
O1 C70 H70B 109.5 . . ?
O1 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C70A O1A C64A 117.8(18) . . ?
O1A C64A C65A 114.2(18) . . ?
O1A C64A C69A 123.9(19) . . ?
C69A C64A C65A 121.8(17) . . ?
C64A C65A H65A 120.4 . . ?
C66A C65A C64A 119.3(19) . . ?
C66A C65A H65A 120.4 . . ?
C65A C66A H66A 120.5 . . ?
C65A C66A C67A 119(2) . . ?
C67A C66A H66A 120.5 . . ?
C66A C67A H67A 119.5 . . ?
C68A C67A C66A 121(2) . . ?
C68A C67A H67A 119.5 . . ?
C67A C68A H68A 119.4 . . ?
C67A C68A C69A 121(2) . . ?
C69A C68A H68A 119.4 . . ?
C64A C69A C68A 117.3(19) . . ?
C64A C69A H69A 121.4 . . ?
C68A C69A H69A 121.4 . . ?
O1A C70A H70D 109.5 . . ?
O1A C70A H70E 109.5 . . ?
O1A C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
O4 C78 C77 122(2) . . ?
O4 C78 C79 120(2) . . ?
C77 C78 C79 117.7(18) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
O2 C72 C71 120.8(11) . . ?
O2 C72 C73 121.9(14) . . ?
C71 C72 C73 117.4(13) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
O3 C75 C74 129.5(18) . . ?
O3 C75 C76 108.1(14) . . ?
C74 C75 C76 122.3(16) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C1 N1 C10 123.4(5) . . ?
C7 N1 C1 128.4(5) . . ?
C7 N1 C10 107.9(4) . . ?
C2 N2 C14 122.8(5) . . ?
C11 N2 C2 125.6(5) . . ?
C11 N2 C14 111.1(5) . . ?
C3 N3 C18 123.6(5) . . ?
C15 N3 C3 124.0(5) . . ?
C15 N3 C18 112.4(5) . . ?
C4 N4 C19 123.2(5) . . ?
C22 N4 C4 123.4(5) . . ?
C22 N4 C19 113.3(5) . . ?
C5 N5 C23 123.5(5) . . ?
C26 N5 C5 124.5(5) . . ?
C26 N5 C23 111.8(5) . . ?
C6 N6 C27 123.2(5) . . ?
C30 N6 C6 129.0(5) . . ?
C30 N6 C27 107.5(4) . . ?
C35 N7 C62 122.3(5) . . ?
C35 N7 C63 122.2(5) . . ?
C63 N7 C62 115.4(5) . . ?
N1 C1 C6 127.5(5) . . ?
C2 C1 N1 114.3(5) . . ?
C2 C1 C6 118.1(5) . . ?
N2 C2 C1 121.3(5) . . ?
N2 C2 C3 117.2(5) . . ?
C3 C2 C1 121.4(5) . . ?
N3 C3 C2 120.5(5) . . ?
C4 C3 N3 119.0(5) . . ?
C4 C3 C2 120.4(5) . . ?
C3 C4 N4 118.9(5) . . ?
C3 C4 C5 120.0(5) . . ?
C5 C4 N4 121.1(5) . . ?
N5 C5 C6 120.9(5) . . ?
C4 C5 N5 116.5(5) . . ?
C4 C5 C6 122.5(5) . . ?
N6 C6 C1 127.0(5) . . ?
N6 C6 C5 115.3(5) . . ?
C5 C6 C1 117.4(5) . . ?
N1 C7 C8 108.6(5) . . ?
N1 C7 C31 122.2(5) . . ?
C8 C7 C31 128.9(5) . . ?
C7 C8 C9 108.7(5) . . ?
C7 C8 C38 125.4(5) . . ?
C9 C8 C38 125.3(5) . . ?
C8 C9 C10 107.3(5) . . ?
C8 C9 C40 121.2(5) . . ?
C10 C9 C40 131.6(5) . . ?
N1 C10 C11 118.2(5) . . ?
C9 C10 N1 107.3(5) . . ?
C9 C10 C11 134.2(5) . . ?
N2 C11 C10 115.4(5) . . ?
N2 C11 C12 106.8(5) . . ?
C12 C11 C10 137.8(5) . . ?
C11 C12 C42 128.6(6) . . ?
C13 C12 C11 108.6(5) . . ?
C13 C12 C42 122.8(5) . . ?
C12 C13 C14 108.2(5) . . ?
C12 C13 C44 124.1(6) . . ?
C14 C13 C44 127.4(6) . . ?
C13 C14 N2 105.1(5) . . ?
C15 C14 N2 118.3(5) . . ?
C15 C14 C13 136.5(6) . . ?
N3 C15 C14 116.5(5) . . ?
N3 C15 C16 105.4(5) . . ?
C14 C15 C16 138.0(6) . . ?
C15 C16 C46 124.9(6) . . ?
C17 C16 C15 108.5(5) . . ?
C17 C16 C46 126.1(6) . . ?
C16 C17 C18 109.5(5) . . ?
C16 C17 C48 123.8(5) . . ?
C18 C17 C48 126.6(6) . . ?
N3 C18 C17 104.0(5) . . ?
C19 C18 N3 116.7(5) . . ?
C19 C18 C17 139.3(6) . . ?
N4 C19 C20 103.9(5) . . ?
C18 C19 N4 118.3(5) . . ?
C18 C19 C20 137.8(5) . . ?
C19 C20 C50 126.7(5) . . ?
C21 C20 C19 109.6(5) . . ?
C21 C20 C50 123.1(5) . . ?
C20 C21 C22 108.1(5) . . ?
C20 C21 C52 124.6(5) . . ?
C22 C21 C52 127.2(5) . . ?
N4 C22 C21 104.8(5) . . ?
N4 C22 C23 117.6(5) . . ?
C23 C22 C21 137.5(5) . . ?
C22 C23 N5 117.4(5) . . ?
C22 C23 C24 137.5(6) . . ?
C24 C23 N5 104.9(5) . . ?
C23 C24 C54 128.0(6) . . ?
C25 C24 C23 108.9(5) . . ?
C25 C24 C54 123.0(5) . . ?
C24 C25 C26 107.5(5) . . ?
C24 C25 C56 124.5(6) . . ?
C26 C25 C56 127.8(6) . . ?
N5 C26 C25 106.7(5) . . ?
N5 C26 C27 116.9(5) . . ?
C27 C26 C25 136.3(5) . . ?
N6 C27 C26 116.8(5) . . ?
C28 C27 N6 107.5(5) . . ?
C28 C27 C26 135.4(5) . . ?
C27 C28 C58 128.2(6) . . ?
C29 C28 C27 106.6(5) . . ?
C29 C28 C58 125.1(5) . . ?
C28 C29 C60 125.2(5) . . ?
C30 C29 C28 109.4(5) . . ?
C30 C29 C60 125.1(5) . . ?
N6 C30 C29 108.4(5) . . ?
N6 C30 C31 121.7(5) . . ?
C29 C30 C31 129.8(5) . . ?
C7 C31 C30 119.4(5) . . ?
C32 C31 C7 121.7(5) . . ?
C32 C31 C30 118.7(5) . . ?
C31 C32 C33 122.6(5) . . ?
C31 C32 C37 122.4(5) . . ?
C33 C32 C37 114.9(5) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 C32 122.5(5) . . ?
C34 C33 H33 118.7 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(6) . . ?
C35 C34 H34 119.7 . . ?
N7 C35 C34 121.6(5) . . ?
N7 C35 C36 120.7(5) . . ?
C34 C35 C36 117.6(5) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.5(5) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 118.9 . . ?
C36 C37 C32 122.2(5) . . ?
C36 C37 H37 118.9 . . ?
C8 C38 H38A 109.3 . . ?
C8 C38 H38B 109.3 . . ?
C8 C38 C39 111.7(5) . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C9 C40 H40A 109.3 . . ?
C9 C40 H40B 109.3 . . ?
C9 C40 C41 111.6(6) . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C12 C42 H42A 109.3 . . ?
C12 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 C12 111.5(8) . . ?
C43 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C13 C44 H44A 109.4 . . ?
C13 C44 H44B 109.4 . . ?
C13 C44 C45 111.1(6) . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C16 C46 H46A 109.6 . . ?
C16 C46 H46B 109.6 . . ?
C16 C46 C47 110.3(6) . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C17 C48 H48A 109.3 . . ?
C17 C48 H48B 109.3 . . ?
C17 C48 C49 111.4(7) . . ?
H48A C48 H48B 108.0 . . ?
C49 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C20 C50 H50A 109.7 . . ?
C20 C50 H50B 109.7 . . ?
C20 C50 C51 109.9(5) . . ?
H50A C50 H50B 108.2 . . ?
C51 C50 H50A 109.7 . . ?
C51 C50 H50B 109.7 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C21 C52 H52A 108.7 . . ?
C21 C52 H52B 108.7 . . ?
C21 C52 C53 114.1(5) . . ?
H52A C52 H52B 107.6 . . ?
C53 C52 H52A 108.7 . . ?
C53 C52 H52B 108.7 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C24 C54 H54A 108.4 . . ?
C24 C54 H54B 108.4 . . ?
C24 C54 C55 115.3(8) . . ?
H54A C54 H54B 107.5 . . ?
C55 C54 H54A 108.4 . . ?
C55 C54 H54B 108.4 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C25 C56 H56A 109.6 . . ?
C25 C56 H56B 109.6 . . ?
C25 C56 C57 110.5(8) . . ?
H56A C56 H56B 108.1 . . ?
C57 C56 H56A 109.6 . . ?
C57 C56 H56B 109.6 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C28 C58 H58A 109.1 . . ?
C28 C58 H58B 109.1 . . ?
C28 C58 C59 112.5(7) . . ?
H58A C58 H58B 107.8 . . ?
C59 C58 H58A 109.1 . . ?
C59 C58 H58B 109.1 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C29 C60 H60A 109.3 . . ?
C29 C60 H60B 109.3 . . ?
C29 C60 C61 111.7(6) . . ?
H60A C60 H60B 107.9 . . ?
C61 C60 H60A 109.3 . . ?
C61 C60 H60B 109.3 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N7 C62 H62A 109.5 . . ?
N7 C62 H62B 109.5 . . ?
N7 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N7 C63 H63A 109.5 . . ?
N7 C63 H63B 109.5 . . ?
N7 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 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
O1 C64 C65 C66 179.3(11) . . . . ?
O1 C64 C69 C68 -178.5(11) . . . . ?
C64 C65 C66 C67 0(2) . . . . ?
C65 C64 C69 C68 2.4(18) . . . . ?
C65 C66 C67 C68 1(3) . . . . ?
C66 C67 C68 C69 0(3) . . . . ?
C67 C68 C69 C64 -1(2) . . . . ?
C69 C64 C65 C66 -1.6(17) . . . . ?
C70 O1 C64 C65 -3(2) . . . . ?
C70 O1 C64 C69 178(2) . . . . ?
O1A C64A C65A C66A 176.0(19) . . . . ?
O1A C64A C69A C68A -179(2) . . . . ?
C64A C65A C66A C67A 7(4) . . . . ?
C65A C64A C69A C68A 2(4) . . . . ?
C65A C66A C67A C68A -5(6) . . . . ?
C66A C67A C68A C69A 2(6) . . . . ?
C67A C68A C69A C64A -1(5) . . . . ?
C69A C64A C65A C66A -5(3) . . . . ?
C70A O1A C64A C65A -171(5) . . . . ?
C70A O1A C64A C69A 11(5) . . . . ?
N1 C1 C2 N2 -3.3(9) . . . . ?
N1 C1 C2 C3 -179.0(6) . . . . ?
N1 C1 C6 N6 1.6(11) . . . . ?
N1 C1 C6 C5 174.8(6) . . . . ?
N1 C7 C8 C9 -3.5(7) . . . . ?
N1 C7 C8 C38 167.4(6) . . . . ?
N1 C7 C31 C30 -57.1(8) . . . . ?
N1 C7 C31 C32 127.2(6) . . . . ?
N1 C10 C11 N2 4.0(9) . . . . ?
N1 C10 C11 C12 -172.4(8) . . . . ?
N2 C2 C3 N3 5.1(10) . . . . ?
N2 C2 C3 C4 -172.3(6) . . . . ?
N2 C11 C12 C13 5.4(9) . . . . ?
N2 C11 C12 C42 -173.0(8) . . . . ?
N2 C14 C15 N3 8.3(10) . . . . ?
N2 C14 C15 C16 -172.0(8) . . . . ?
N3 C3 C4 N4 2.8(9) . . . . ?
N3 C3 C4 C5 -177.8(6) . . . . ?
N3 C15 C16 C17 4.5(8) . . . . ?
N3 C15 C16 C46 -167.4(7) . . . . ?
N3 C18 C19 N4 1.8(9) . . . . ?
N3 C18 C19 C20 -177.6(7) . . . . ?
N4 C4 C5 N5 -5.9(9) . . . . ?
N4 C4 C5 C6 176.0(6) . . . . ?
N4 C19 C20 C21 2.0(7) . . . . ?
N4 C19 C20 C50 -169.9(6) . . . . ?
N4 C22 C23 N5 -4.5(9) . . . . ?
N4 C22 C23 C24 170.0(8) . . . . ?
N5 C5 C6 N6 -0.2(9) . . . . ?
N5 C5 C6 C1 -174.3(6) . . . . ?
N5 C23 C24 C25 -2.9(9) . . . . ?
N5 C23 C24 C54 174.8(8) . . . . ?
N5 C26 C27 N6 -11.7(10) . . . . ?
N5 C26 C27 C28 176.3(8) . . . . ?
N6 C27 C28 C29 -5.5(8) . . . . ?
N6 C27 C28 C58 171.3(8) . . . . ?
N6 C30 C31 C7 58.0(9) . . . . ?
N6 C30 C31 C32 -126.2(6) . . . . ?
N7 C35 C36 C37 -174.0(6) . . . . ?
C1 N1 C7 C8 -169.2(6) . . . . ?
C1 N1 C7 C31 15.3(10) . . . . ?
C1 N1 C10 C9 170.2(6) . . . . ?
C1 N1 C10 C11 -14.9(9) . . . . ?
C1 C2 C3 N3 -179.1(6) . . . . ?
C1 C2 C3 C4 3.5(10) . . . . ?
C2 N2 C11 C10 6.7(10) . . . . ?
C2 N2 C11 C12 -175.8(6) . . . . ?
C2 N2 C14 C13 173.0(6) . . . . ?
C2 N2 C14 C15 -4.1(10) . . . . ?
C2 C1 C6 N6 -173.9(6) . . . . ?
C2 C1 C6 C5 -0.6(9) . . . . ?
C2 C3 C4 N4 -179.8(6) . . . . ?
C2 C3 C4 C5 -0.4(10) . . . . ?
C3 N3 C15 C14 -6.4(10) . . . . ?
C3 N3 C15 C16 173.9(6) . . . . ?
C3 N3 C18 C17 -176.1(6) . . . . ?
C3 N3 C18 C19 3.4(10) . . . . ?
C3 C4 C5 N5 174.8(6) . . . . ?
C3 C4 C5 C6 -3.3(10) . . . . ?
C4 N4 C19 C18 -4.7(9) . . . . ?
C4 N4 C19 C20 174.9(6) . . . . ?
C4 N4 C22 C21 -174.4(6) . . . . ?
C4 N4 C22 C23 3.1(9) . . . . ?
C4 C5 C6 N6 177.8(6) . . . . ?
C4 C5 C6 C1 3.8(10) . . . . ?
C5 N5 C23 C22 0.9(9) . . . . ?
C5 N5 C23 C24 -175.3(6) . . . . ?
C5 N5 C26 C25 177.7(6) . . . . ?
C5 N5 C26 C27 -0.7(10) . . . . ?
C6 N6 C27 C26 19.2(9) . . . . ?
C6 N6 C27 C28 -166.6(6) . . . . ?
C6 N6 C30 C29 166.7(6) . . . . ?
C6 N6 C30 C31 -16.2(10) . . . . ?
C6 C1 C2 N2 172.7(6) . . . . ?
C6 C1 C2 C3 -2.9(10) . . . . ?
C7 N1 C1 C2 -172.7(6) . . . . ?
C7 N1 C1 C6 11.7(10) . . . . ?
C7 N1 C10 C9 -4.2(7) . . . . ?
C7 N1 C10 C11 170.8(6) . . . . ?
C7 C8 C9 C10 0.9(8) . . . . ?
C7 C8 C9 C40 -179.2(6) . . . . ?
C7 C8 C38 C39 -84.9(8) . . . . ?
C7 C31 C32 C33 179.8(6) . . . . ?
C7 C31 C32 C37 -3.6(9) . . . . ?
C8 C7 C31 C30 128.4(7) . . . . ?
C8 C7 C31 C32 -47.2(10) . . . . ?
C8 C9 C10 N1 2.0(7) . . . . ?
C8 C9 C10 C11 -171.8(8) . . . . ?
C8 C9 C40 C41 79.5(8) . . . . ?
C9 C8 C38 C39 84.6(8) . . . . ?
C9 C10 C11 N2 177.2(7) . . . . ?
C9 C10 C11 C12 0.8(16) . . . . ?
C10 N1 C1 C2 14.2(9) . . . . ?
C10 N1 C1 C6 -161.4(6) . . . . ?
C10 N1 C7 C8 4.8(7) . . . . ?
C10 N1 C7 C31 -170.7(6) . . . . ?
C10 C9 C40 C41 -100.6(8) . . . . ?
C10 C11 C12 C13 -177.9(9) . . . . ?
C10 C11 C12 C42 3.6(16) . . . . ?
C11 N2 C2 C1 -7.3(10) . . . . ?
C11 N2 C2 C3 168.6(6) . . . . ?
C11 N2 C14 C13 0.6(8) . . . . ?
C11 N2 C14 C15 -176.5(6) . . . . ?
C11 C12 C13 C14 -5.2(9) . . . . ?
C11 C12 C13 C44 169.3(7) . . . . ?
C11 C12 C42 C43 -96.6(10) . . . . ?
C12 C13 C14 N2 2.9(8) . . . . ?
C12 C13 C14 C15 179.1(8) . . . . ?
C12 C13 C44 C45 -103.0(9) . . . . ?
C13 C12 C42 C43 85.2(10) . . . . ?
C13 C14 C15 N3 -167.6(8) . . . . ?
C13 C14 C15 C16 12.1(16) . . . . ?
C14 N2 C2 C1 -178.6(6) . . . . ?
C14 N2 C2 C3 -2.7(10) . . . . ?
C14 N2 C11 C10 178.9(6) . . . . ?
C14 N2 C11 C12 -3.7(8) . . . . ?
C14 C13 C44 C45 70.4(11) . . . . ?
C14 C15 C16 C17 -175.2(9) . . . . ?
C14 C15 C16 C46 13.0(15) . . . . ?
C15 N3 C3 C2 -0.5(10) . . . . ?
C15 N3 C3 C4 176.9(6) . . . . ?
C15 N3 C18 C17 1.4(8) . . . . ?
C15 N3 C18 C19 -179.1(6) . . . . ?
C15 C16 C17 C18 -3.8(9) . . . . ?
C15 C16 C17 C48 172.2(7) . . . . ?
C15 C16 C46 C47 62.9(10) . . . . ?
C16 C17 C18 N3 1.5(8) . . . . ?
C16 C17 C18 C19 -177.7(9) . . . . ?
C16 C17 C48 C49 -95.9(9) . . . . ?
C17 C16 C46 C47 -107.5(8) . . . . ?
C17 C18 C19 N4 -179.0(8) . . . . ?
C17 C18 C19 C20 1.6(16) . . . . ?
C18 N3 C3 C2 176.8(6) . . . . ?
C18 N3 C3 C4 -5.8(10) . . . . ?
C18 N3 C15 C14 176.1(6) . . . . ?
C18 N3 C15 C16 -3.7(8) . . . . ?
C18 C17 C48 C49 79.3(9) . . . . ?
C18 C19 C20 C21 -178.5(8) . . . . ?
C18 C19 C20 C50 9.6(13) . . . . ?
C19 N4 C4 C3 2.4(9) . . . . ?
C19 N4 C4 C5 -177.0(6) . . . . ?
C19 N4 C22 C21 5.0(7) . . . . ?
C19 N4 C22 C23 -177.5(6) . . . . ?
C19 C20 C21 C22 0.9(8) . . . . ?
C19 C20 C21 C52 -176.4(6) . . . . ?
C19 C20 C50 C51 71.5(8) . . . . ?
C20 C21 C22 N4 -3.5(7) . . . . ?
C20 C21 C22 C23 179.9(8) . . . . ?
C20 C21 C52 C53 -82.4(8) . . . . ?
C21 C20 C50 C51 -99.4(7) . . . . ?
C21 C22 C23 N5 171.9(7) . . . . ?
C21 C22 C23 C24 -13.7(15) . . . . ?
C22 N4 C4 C3 -178.3(6) . . . . ?
C22 N4 C4 C5 2.3(10) . . . . ?
C22 N4 C19 C18 175.9(6) . . . . ?
C22 N4 C19 C20 -4.5(7) . . . . ?
C22 C21 C52 C53 100.9(7) . . . . ?
C22 C23 C24 C25 -177.8(8) . . . . ?
C22 C23 C24 C54 -0.1(16) . . . . ?
C23 N5 C5 C4 4.3(9) . . . . ?
C23 N5 C5 C6 -177.6(6) . . . . ?
C23 N5 C26 C25 1.9(8) . . . . ?
C23 N5 C26 C27 -176.5(6) . . . . ?
C23 C24 C25 C26 4.1(10) . . . . ?
C23 C24 C25 C56 -170.6(9) . . . . ?
C23 C24 C54 C55 103.4(10) . . . . ?
C24 C25 C26 N5 -3.6(9) . . . . ?
C24 C25 C26 C27 174.3(9) . . . . ?
C24 C25 C56 C57 103.4(9) . . . . ?
C25 C24 C54 C55 -79.2(10) . . . . ?
C25 C26 C27 N6 170.5(8) . . . . ?
C25 C26 C27 C28 -1.5(16) . . . . ?
C26 N5 C5 C4 -171.1(6) . . . . ?
C26 N5 C5 C6 7.1(10) . . . . ?
C26 N5 C23 C22 176.7(6) . . . . ?
C26 N5 C23 C24 0.6(8) . . . . ?
C26 C25 C56 C57 -70.2(12) . . . . ?
C26 C27 C28 C29 167.1(8) . . . . ?
C26 C27 C28 C58 -16.1(14) . . . . ?
C27 N6 C6 C1 160.4(6) . . . . ?
C27 N6 C6 C5 -13.0(9) . . . . ?
C27 N6 C30 C29 -7.7(7) . . . . ?
C27 N6 C30 C31 169.4(6) . . . . ?
C27 C28 C29 C30 0.8(8) . . . . ?
C27 C28 C29 C60 174.5(7) . . . . ?
C27 C28 C58 C59 -64.2(11) . . . . ?
C28 C29 C30 N6 4.3(8) . . . . ?
C28 C29 C30 C31 -172.5(7) . . . . ?
C28 C29 C60 C61 -72.5(9) . . . . ?
C29 C28 C58 C59 111.9(8) . . . . ?
C29 C30 C31 C7 -125.6(7) . . . . ?
C29 C30 C31 C32 50.2(10) . . . . ?
C30 N6 C6 C1 -13.2(11) . . . . ?
C30 N6 C6 C5 173.4(6) . . . . ?
C30 N6 C27 C26 -166.0(6) . . . . ?
C30 N6 C27 C28 8.2(7) . . . . ?
C30 C29 C60 C61 100.2(8) . . . . ?
C30 C31 C32 C33 4.1(9) . . . . ?
C30 C31 C32 C37 -179.3(6) . . . . ?
C31 C7 C8 C9 171.5(6) . . . . ?
C31 C7 C8 C38 -17.5(11) . . . . ?
C31 C32 C33 C34 -172.0(6) . . . . ?
C31 C32 C37 C36 172.0(6) . . . . ?
C32 C33 C34 C35 -1.5(10) . . . . ?
C33 C32 C37 C36 -11.2(9) . . . . ?
C33 C34 C35 N7 173.9(6) . . . . ?
C33 C34 C35 C36 -8.7(9) . . . . ?
C34 C35 C36 C37 8.6(9) . . . . ?
C35 C36 C37 C32 1.6(10) . . . . ?
C37 C32 C33 C34 11.2(9) . . . . ?
C38 C8 C9 C10 -170.1(6) . . . . ?
C38 C8 C9 C40 9.8(10) . . . . ?
C40 C9 C10 N1 -177.9(7) . . . . ?
C40 C9 C10 C11 8.3(13) . . . . ?
C42 C12 C13 C14 173.4(8) . . . . ?
C42 C12 C13 C44 -12.2(13) . . . . ?
C44 C13 C14 N2 -171.4(7) . . . . ?
C44 C13 C14 C15 4.9(15) . . . . ?
C46 C16 C17 C18 168.0(8) . . . . ?
C46 C16 C17 C48 -16.1(13) . . . . ?
C48 C17 C18 N3 -174.3(7) . . . . ?
C48 C17 C18 C19 6.4(15) . . . . ?
C50 C20 C21 C22 173.2(6) . . . . ?
C50 C20 C21 C52 -4.1(11) . . . . ?
C52 C21 C22 N4 173.7(6) . . . . ?
C52 C21 C22 C23 -2.9(13) . . . . ?
C54 C24 C25 C26 -173.8(8) . . . . ?
C54 C24 C25 C56 11.5(15) . . . . ?
C56 C25 C26 N5 170.9(9) . . . . ?
C56 C25 C26 C27 -11.2(16) . . . . ?
C58 C28 C29 C30 -176.0(7) . . . . ?
C58 C28 C29 C60 -2.3(12) . . . . ?
C60 C29 C30 N6 -169.4(6) . . . . ?
C60 C29 C30 C31 13.8(12) . . . . ?
C62 N7 C35 C34 -4.5(10) . . . . ?
C62 N7 C35 C36 178.2(6) . . . . ?
C63 N7 C35 C34 179.1(6) . . . . ?
C63 N7 C35 C36 1.8(9) . . . . ?

_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_homohphac_c6f5
_database_code_depnum_ccdc_archive 'CCDC 2232451'
loop_
_audit_author_name
_audit_author_address
'Hidemitsu Uno'
;Ehime University
Japan
;
_audit_update_record             
;
2022-12-23 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C61 H60 F5 N6, F6 Sb, 3(C7 H8 O)'
_chemical_formula_sum            'C82 H84 F11 N6 O3 Sb'
_chemical_formula_weight         1532.30
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.1475(5)
_cell_length_b                   13.0806(3)
_cell_length_c                   28.6942(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.915(2)
_cell_angle_gamma                90
_cell_volume                     7031.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39566
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.2840
_cell_measurement_theta_min      1.8820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            132290
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.181
_diffrn_reflns_theta_min         1.717
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   32.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50   32.00    --  -20.00  45.00  90.00  360
  3  ω   -110.00  70.00   0.50   32.00    --  -20.00  45.00 180.00  360
  4  ω   -110.00  70.00   0.50   32.00    --  -20.00  45.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rigaku VariMax'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13922
_reflns_number_total             21665
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.233
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         21665
_refine_ls_number_restraints     948
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0840
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0764P)²+24.2095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.2173
_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
 C38A-C39A = C38-C39
 1.54 with sigma of 0.02
 C13-C38A = C13-C38
 1.5 with sigma of 0.02
 O2-C69
 1.4 with sigma of 0.02
 O2-C75
 1.43 with sigma of 0.02
 C69-C74 = C74-C73 = C73-C72 = C72-C71 = C71-C70 = C70-C69
 1.39 with sigma of 0.02
 O3-C76 = O3A-C76A
 1.4 with sigma of 0.02
 O3-C82 = O3A-C82A
 1.43 with sigma of 0.02
 C76-C77 = C77-C78 = C78-C79 = C79-C80 = C80-C81 = C81-C76 = C76A-C77A = C77A-
 C78A = C78A-C79A = C79A-C80A = C80A-C81A = C81A-C76A
 1.39 with sigma of 0.02
 C69-C73 = C74-C72 = C73-C71 = C72-C70 = C71-C69 = C70-C74
 2.41 with sigma of 0.04
 C75-C74 = C75-C70
 2.4 with sigma of 0.04
 C76-C78 = C77-C79 = C78-C80 = C79-C81 = C80-C76 = C81-C77 = C76A-C78A = C77A-
 C79A = C78A-C80A = C79A-C81A = C80A-C76A = C81A-C77A
 2.41 with sigma of 0.04
 O3-C77 = O3-C81 = O3A-C77A = O3A-C81A
 2.4 with sigma of 0.04
 C82-C76 = C82A-C76A
 2.42 with sigma of 0.04
 Sb1-F11 \\sim Sb1-F7 \\sim Sb1-F7 \\sim Sb1-F6 \\sim Sb1-F6 \\sim Sb1-F10
\\sim Sb1-F10 \\sim Sb1-F8 ~
 Sb1-F8 \\sim Sb1-F9 \\sim Sb1-F9 \\sim Sb1-F11
 with sigma of 0.02
3. Restrained planarity
 O2, C69, C70, C71, C72, C73, C74
 with sigma of 0.1
 O3, C76, C77, C78, C79, C80, C81
 with sigma of 0.1
 O3A, C76A, C77A, C78A, C79A, C80A, C81A
 with sigma of 0.1
4. Rigid bond restraints
 C13, C38, C39, C38A, C39A
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
 O2, C69, C70, C71, C72, C73, C74, C75
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
 O3, C76, C77, C78, C79, C80, C81, C82, O3A, C76A, C77A, C78A, C79A, C80A,
 C81A, C82A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
C13 \\sim C38 \\sim C39 \\sim C38A \\sim C39A: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
O2 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O3 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim
O3A \\sim C76A \\sim C77A \\sim C78A \\sim C79A \\sim C80A \\sim C81A \\sim
C82A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within
2A
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq,
Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq,
Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C38A) \\sim Ueq, Uanis(C39A) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(O2) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq,
Uanis(C75) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O3) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq,
Uanis(C82) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(C76A) \\sim Ueq, Uanis(C77A)
\\sim Ueq, Uanis(C78A) \\sim Ueq, Uanis(C79A) \\sim Ueq, Uanis(C80A) \\sim Ueq,
Uanis(C81A) \\sim Ueq, Uanis(C82A) \\sim Ueq: with sigma of 0.04 and sigma for
terminal atoms of 0.08
6. Others
 Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(1)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(1)
 Sof(O3A)=Sof(C76A)=Sof(C77A)=Sof(H77A)=Sof(C78A)=Sof(H78A)=Sof(C79A)=
 Sof(H79A)=Sof(C80A)=Sof(H80A)=Sof(C81A)=Sof(H81A)=Sof(C82A)=Sof(H82D)=
 Sof(H82E)=Sof(H82F)=1-FVAR(2)
 Sof(O3)=Sof(C76)=Sof(C77)=Sof(H77)=Sof(C78)=Sof(H78)=Sof(C79)=Sof(H79)=
 Sof(C80)=Sof(H80)=Sof(C81)=Sof(H81)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=
 FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C34(H34A,H34B), C36(H36A,H36B), C40(H40A,H40B), C42(H42A,
 H42B), C44(H44A,H44B), C46(H46A,H46B), C48(H48A,H48B), C50(H50A,H50B),
 C52(H52A,H52B), C54(H54A,H54B), C38(H38A,H38B), C38A(H38C,H38D)
7.b Aromatic/amide H refined with riding coordinates:
 C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C70(H70), C71(H71),
 C72(H72), C73(H73), C74(H74), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81),
  C77A(H77A), C78A(H78A), C79A(H79A), C80A(H80A), C81A(H81A)
7.c Idealised Me refined with riding coordinates:
 C75(H75A,H75B,H75C)
7.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C41(H41A,H41B,
 H41C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C49(H49A,
 H49B,H49C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C),
 C39(H39A,H39B,H39C), C39A(H39D,H39E,H39F), C68(H68A,H68B,H68C), C82(H82A,H82B,
 H82C), C82A(H82D,H82E,H82F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
F1 F 0.55105(14) 0.5693(2) 0.09389(9) 0.0356(6) Uani 1 1 d . . . . .
F2 F 0.42880(18) 0.5784(2) 0.02864(10) 0.0521(9) Uani 1 1 d . . . . .
F3 F 0.31392(16) 0.4663(3) 0.04062(12) 0.0582(10) Uani 1 1 d . . . . .
F4 F 0.32489(15) 0.3376(3) 0.11635(13) 0.0547(9) Uani 1 1 d . . . . .
F5 F 0.44907(14) 0.3240(2) 0.18062(10) 0.0370(6) Uani 1 1 d . . . . .
N1 N 0.63124(15) 0.4527(2) 0.25988(10) 0.0153(6) Uani 1 1 d . . . . .
N2 N 0.72208(16) 0.4393(2) 0.34762(10) 0.0171(6) Uani 1 1 d . . . . .
N3 N 0.86524(16) 0.4287(2) 0.35877(10) 0.0185(6) Uani 1 1 d . . . . .
N4 N 0.92856(15) 0.4260(2) 0.28158(10) 0.0167(6) Uani 1 1 d . . . . .
N5 N 0.85003(15) 0.4252(2) 0.19282(10) 0.0159(6) Uani 1 1 d . . . . .
N6 N 0.70289(16) 0.4186(2) 0.17296(10) 0.0162(6) Uani 1 1 d . . . . .
C1 C 0.70482(18) 0.4393(3) 0.26087(12) 0.0145(6) Uani 1 1 d . . . . .
C2 C 0.74998(18) 0.4398(3) 0.30674(12) 0.0148(6) Uani 1 1 d . . . . .
C3 C 0.82335(18) 0.4356(3) 0.31353(12) 0.0146(6) Uani 1 1 d . . . . .
C4 C 0.85505(18) 0.4314(3) 0.27481(12) 0.0157(7) Uani 1 1 d . . . . .
C5 C 0.81309(18) 0.4309(3) 0.22950(12) 0.0146(6) Uani 1 1 d . . . . .
C6 C 0.73823(18) 0.4331(3) 0.22108(12) 0.0139(6) Uani 1 1 d . . . . .
C7 C 0.57571(18) 0.4755(3) 0.22012(13) 0.0172(7) Uani 1 1 d . . . . .
C8 C 0.5206(2) 0.5246(3) 0.23872(14) 0.0212(7) Uani 1 1 d . . . . .
C9 C 0.53903(19) 0.5227(3) 0.28846(14) 0.0200(7) Uani 1 1 d . . . . .
C10 C 0.60658(19) 0.4752(3) 0.30165(13) 0.0182(7) Uani 1 1 d . . . . .
C11 C 0.65023(19) 0.4509(3) 0.34690(13) 0.0185(7) Uani 1 1 d . . . . .
C12 C 0.6410(2) 0.4309(4) 0.39341(14) 0.0313(10) Uani 1 1 d . . . . .
C13 C 0.7091(2) 0.4089(4) 0.42177(15) 0.0383(12) Uani 1 1 d D U . . .
C14 C 0.7601(2) 0.4161(3) 0.39323(12) 0.0229(8) Uani 1 1 d . U . . .
C15 C 0.8374(2) 0.4047(3) 0.39916(12) 0.0192(7) Uani 1 1 d . U . . .
C16 C 0.8959(2) 0.3730(3) 0.43372(13) 0.0213(8) Uani 1 1 d . U . . .
C17 C 0.9584(2) 0.3756(3) 0.41341(13) 0.0211(8) Uani 1 1 d . U . . .
C18 C 0.93907(19) 0.4111(3) 0.36696(12) 0.0194(7) Uani 1 1 d . U . . .
C19 C 0.97387(19) 0.4286(3) 0.32648(12) 0.0177(7) Uani 1 1 d . U . . .
C20 C 1.04193(19) 0.4442(3) 0.31869(13) 0.0201(7) Uani 1 1 d . U . . .
C21 C 1.03818(19) 0.4494(3) 0.26793(13) 0.0196(7) Uani 1 1 d . U . . .
C22 C 0.96660(18) 0.4376(3) 0.24521(12) 0.0172(7) Uani 1 1 d . U . . .
C23 C 0.92329(19) 0.4355(3) 0.19703(13) 0.0180(7) Uani 1 1 d . U . . .
C24 C 0.9352(2) 0.4393(3) 0.15032(12) 0.0183(7) Uani 1 1 d . U . . .
C25 C 0.8678(2) 0.4314(3) 0.11802(13) 0.0207(7) Uani 1 1 d . U . . .
C26 C 0.81530(19) 0.4188(3) 0.14491(12) 0.0183(7) Uani 1 1 d . U . . .
C27 C 0.74046(19) 0.3989(3) 0.13715(12) 0.0179(7) Uani 1 1 d . U . . .
C28 C 0.6925(2) 0.3548(3) 0.09771(13) 0.0212(8) Uani 1 1 d . U . . .
C29 C 0.6259(2) 0.3514(3) 0.10893(13) 0.0202(7) Uani 1 1 d . U . . .
C30 C 0.62963(19) 0.3982(3) 0.15480(12) 0.0179(7) Uani 1 1 d . U . . .
C31 C 0.57420(19) 0.4388(3) 0.17396(13) 0.0181(7) Uani 1 1 d . U . . .
C32 C 0.4567(2) 0.5831(3) 0.21131(15) 0.0254(8) Uani 1 1 d . U . . .
H32A H 0.430656 0.539229 0.185312 0.030 Uiso 1 1 calc R U . . .
H32B H 0.423912 0.598494 0.232940 0.030 Uiso 1 1 calc R U . . .
C33 C 0.4767(3) 0.6807(4) 0.19049(19) 0.0425(12) Uani 1 1 d . U . . .
H33A H 0.507687 0.665888 0.168102 0.064 Uiso 1 1 calc R U . . .
H33B H 0.502025 0.724886 0.216041 0.064 Uiso 1 1 calc R U . . .
H33C H 0.433416 0.715435 0.173645 0.064 Uiso 1 1 calc R U . . .
C34 C 0.4988(2) 0.5760(3) 0.32125(15) 0.0266(8) Uani 1 1 d . U . . .
H34A H 0.489214 0.526651 0.345346 0.032 Uiso 1 1 calc R U . . .
H34B H 0.452264 0.599750 0.302602 0.032 Uiso 1 1 calc R U . . .
C35 C 0.5396(3) 0.6670(4) 0.3466(2) 0.0410(12) Uani 1 1 d . U . . .
H35A H 0.551909 0.714019 0.322901 0.061 Uiso 1 1 calc R U . . .
H35B H 0.583333 0.643014 0.367750 0.061 Uiso 1 1 calc R U . . .
H35C H 0.509687 0.702660 0.365289 0.061 Uiso 1 1 calc R U . . .
C36 C 0.5715(2) 0.4205(5) 0.41039(16) 0.0426(13) Uani 1 1 d . U . . .
H36A H 0.582001 0.405408 0.444944 0.051 Uiso 1 1 calc R U . . .
H36B H 0.545308 0.486199 0.405503 0.051 Uiso 1 1 calc R U . . .
C37 C 0.5247(3) 0.3365(5) 0.3842(2) 0.0560(16) Uani 1 1 d . U . . .
H37A H 0.516818 0.348701 0.349843 0.084 Uiso 1 1 calc R U . . .
H37B H 0.478694 0.336258 0.394176 0.084 Uiso 1 1 calc R U . . .
H37C H 0.548253 0.270312 0.391754 0.084 Uiso 1 1 calc R U . . .
C40 C 0.8977(2) 0.3333(3) 0.48326(13) 0.0260(8) Uani 1 1 d . U . . .
H40A H 0.861466 0.370019 0.496946 0.031 Uiso 1 1 calc R U . . .
H40B H 0.945120 0.348170 0.503480 0.031 Uiso 1 1 calc R U . . .
C41 C 0.8835(3) 0.2181(4) 0.48452(19) 0.0454(13) Uani 1 1 d . U . . .
H41A H 0.839107 0.201704 0.461972 0.068 Uiso 1 1 calc R U . . .
H41B H 0.879175 0.198172 0.516722 0.068 Uiso 1 1 calc R U . . .
H41C H 0.923197 0.180697 0.475660 0.068 Uiso 1 1 calc R U . . .
C42 C 1.0307(2) 0.3362(3) 0.43842(14) 0.0242(8) Uani 1 1 d . U . . .
H42A H 1.057506 0.314495 0.414068 0.029 Uiso 1 1 calc R U . . .
H42B H 1.023676 0.275069 0.457252 0.029 Uiso 1 1 calc R U . . .
C43 C 1.0759(2) 0.4137(4) 0.47154(15) 0.0333(10) Uani 1 1 d . U . . .
H43A H 1.083214 0.474736 0.453345 0.050 Uiso 1 1 calc R U . . .
H43B H 1.122292 0.383172 0.485510 0.050 Uiso 1 1 calc R U . . .
H43C H 1.051294 0.432680 0.496996 0.050 Uiso 1 1 calc R U . . .
C44 C 1.1100(2) 0.4629(3) 0.35470(14) 0.0248(8) Uani 1 1 d . U . . .
H44A H 1.151048 0.437778 0.341853 0.030 Uiso 1 1 calc R U . . .
H44B H 1.108753 0.424170 0.384136 0.030 Uiso 1 1 calc R U . . .
C45 C 1.1204(3) 0.5766(4) 0.36666(19) 0.0424(12) Uani 1 1 d . U . . .
H45A H 1.124814 0.614515 0.337974 0.064 Uiso 1 1 calc R U . . .
H45B H 1.163770 0.585867 0.391226 0.064 Uiso 1 1 calc R U . . .
H45C H 1.079125 0.602132 0.378464 0.064 Uiso 1 1 calc R U . . .
C46 C 1.1027(2) 0.4586(4) 0.24645(15) 0.0284(9) Uani 1 1 d . U . . .
H46A H 1.140170 0.496839 0.268582 0.034 Uiso 1 1 calc R U . . .
H46B H 1.090152 0.498209 0.216480 0.034 Uiso 1 1 calc R U . . .
C47 C 1.1323(2) 0.3542(4) 0.23592(17) 0.0379(11) Uani 1 1 d . U . . .
H47A H 1.095495 0.316337 0.213778 0.057 Uiso 1 1 calc R U . . .
H47B H 1.146201 0.315589 0.265645 0.057 Uiso 1 1 calc R U . . .
H47C H 1.174026 0.364019 0.221593 0.057 Uiso 1 1 calc R U . . .
C48 C 1.0047(2) 0.4495(3) 0.13461(14) 0.0262(8) Uani 1 1 d . U . . .
H48A H 1.002186 0.410250 0.104822 0.031 Uiso 1 1 calc R U . . .
H48B H 1.043121 0.419429 0.159210 0.031 Uiso 1 1 calc R U . . .
C49 C 1.0237(3) 0.5608(4) 0.12608(18) 0.0388(11) Uani 1 1 d . U . . .
H49A H 0.984717 0.592207 0.102984 0.058 Uiso 1 1 calc R U . . .
H49B H 1.067621 0.562788 0.113606 0.058 Uiso 1 1 calc R U . . .
H49C H 1.030893 0.598625 0.156175 0.058 Uiso 1 1 calc R U . . .
C50 C 0.8577(2) 0.4505(4) 0.06531(13) 0.0293(9) Uani 1 1 d . U . . .
H50A H 0.834650 0.390282 0.047667 0.035 Uiso 1 1 calc R U . . .
H50B H 0.904897 0.460143 0.056868 0.035 Uiso 1 1 calc R U . . .
C51 C 0.8116(3) 0.5454(4) 0.05064(16) 0.0371(11) Uani 1 1 d . U . . .
H51A H 0.806764 0.557198 0.016396 0.056 Uiso 1 1 calc R U . . .
H51B H 0.834265 0.604922 0.068297 0.056 Uiso 1 1 calc R U . . .
H51C H 0.764287 0.534784 0.057840 0.056 Uiso 1 1 calc R U . . .
C52 C 0.7112(2) 0.3074(4) 0.05382(14) 0.0280(9) Uani 1 1 d . U . . .
H52A H 0.734456 0.359713 0.037256 0.034 Uiso 1 1 calc R U . . .
H52B H 0.666617 0.286024 0.031904 0.034 Uiso 1 1 calc R U . . .
C53 C 0.7609(3) 0.2146(4) 0.06490(17) 0.0371(11) Uani 1 1 d . U . . .
H53A H 0.770229 0.186527 0.035128 0.056 Uiso 1 1 calc R U . . .
H53B H 0.738150 0.162353 0.081210 0.056 Uiso 1 1 calc R U . . .
H53C H 0.806006 0.235815 0.085445 0.056 Uiso 1 1 calc R U . . .
C54 C 0.5645(2) 0.2887(3) 0.08149(14) 0.0258(8) Uani 1 1 d . U . . .
H54A H 0.518731 0.321014 0.084124 0.031 Uiso 1 1 calc R U . . .
H54B H 0.567086 0.287142 0.047396 0.031 Uiso 1 1 calc R U . . .
C55 C 0.5668(4) 0.1812(5) 0.10033(19) 0.063(2) Uani 1 1 d . U . . .
H55A H 0.531077 0.139487 0.079217 0.095 Uiso 1 1 calc R U . . .
H55B H 0.556378 0.181761 0.132364 0.095 Uiso 1 1 calc R U . . .
H55C H 0.614352 0.152210 0.101670 0.095 Uiso 1 1 calc R U . . .
C56 C 0.5038(2) 0.4464(3) 0.13953(13) 0.0217(8) Uani 1 1 d . U . . .
C57 C 0.4963(2) 0.5108(3) 0.10033(15) 0.0283(9) Uani 1 1 d . U . . .
C58 C 0.4328(3) 0.5178(4) 0.06700(15) 0.0348(11) Uani 1 1 d . U . . .
C59 C 0.3750(2) 0.4606(4) 0.07307(18) 0.0405(12) Uani 1 1 d . U . . .
C60 C 0.3802(2) 0.3950(4) 0.11122(18) 0.0356(11) Uani 1 1 d . U . . .
C61 C 0.4449(2) 0.3884(3) 0.14425(16) 0.0283(9) Uani 1 1 d . U . . .
C38 C 0.7170(3) 0.3676(6) 0.4724(2) 0.0297(16) Uani 0.711(12) 1 d D U P A 1
H38A H 0.674110 0.327729 0.475172 0.036 Uiso 0.711(12) 1 calc R U P A 1
H38B H 0.759070 0.321990 0.480132 0.036 Uiso 0.711(12) 1 calc R U P A 1
C39 C 0.7262(4) 0.4576(6) 0.5070(2) 0.044(2) Uani 0.711(12) 1 d D U P A 1
H39A H 0.683953 0.501653 0.499609 0.066 Uiso 0.711(12) 1 calc R U P A 1
H39B H 0.768579 0.496921 0.503998 0.066 Uiso 0.711(12) 1 calc R U P A 1
H39C H 0.731909 0.431954 0.539691 0.066 Uiso 0.711(12) 1 calc R U P A 1
C38A C 0.7314(7) 0.4305(12) 0.4769(4) 0.023(3) Uani 0.289(12) 1 d D U P A 2
H38C H 0.781763 0.452977 0.485977 0.028 Uiso 0.289(12) 1 calc R U P A 2
H38D H 0.700331 0.482980 0.487014 0.028 Uiso 0.289(12) 1 calc R U P A 2
C39A C 0.7206(9) 0.3254(13) 0.4984(6) 0.038(4) Uani 0.289(12) 1 d D U P A 2
H39D H 0.734303 0.271453 0.478315 0.058 Uiso 0.289(12) 1 calc R U P A 2
H39E H 0.670342 0.317042 0.500075 0.058 Uiso 0.289(12) 1 calc R U P A 2
H39F H 0.750384 0.320625 0.530509 0.058 Uiso 0.289(12) 1 calc R U P A 2
Sb1 Sb 1.25432(2) 0.20271(3) 0.40357(2) 0.03508(10) Uani 1 1 d D . . B 3
F6 F 1.16624(18) 0.1922(3) 0.42191(15) 0.0668(10) Uani 1 1 d D . . B 3
F7 F 1.29950(19) 0.1507(3) 0.46243(11) 0.0603(9) Uani 1 1 d D . . B 3
F8 F 1.3420(2) 0.2120(3) 0.38424(17) 0.0792(13) Uani 1 1 d D . . B 3
F9 F 1.2076(2) 0.2518(3) 0.34441(12) 0.0663(10) Uani 1 1 d D . . B 3
F10 F 1.2419(3) 0.0689(3) 0.38024(14) 0.0807(13) Uani 1 1 d D . . B 3
F11 F 1.2627(2) 0.3354(3) 0.42738(13) 0.0606(9) Uani 1 1 d D . . B 3
O1 O 0.8896(2) 0.6841(3) 0.26518(13) 0.0488(10) Uani 1 1 d . . . . .
C62 C 0.8223(3) 0.6838(3) 0.23671(17) 0.0355(10) Uani 1 1 d . . . . .
C63 C 0.8094(3) 0.6817(3) 0.18701(17) 0.0355(10) Uani 1 1 d . . . . .
H63 H 0.847960 0.681052 0.170812 0.043 Uiso 1 1 calc R U . . .
C64 C 0.7393(3) 0.6805(4) 0.1617(2) 0.0441(12) Uani 1 1 d . . . . .
H64 H 0.730534 0.678234 0.127886 0.053 Uiso 1 1 calc R U . . .
C65 C 0.6830(3) 0.6823(4) 0.1836(2) 0.0505(15) Uani 1 1 d . . . . .
H65 H 0.635597 0.681757 0.165294 0.061 Uiso 1 1 calc R U . . .
C66 C 0.6953(3) 0.6850(4) 0.2332(3) 0.0546(17) Uani 1 1 d . . . . .
H66 H 0.656267 0.686598 0.248934 0.066 Uiso 1 1 calc R U . . .
C67 C 0.7650(4) 0.6855(3) 0.2597(2) 0.0455(14) Uani 1 1 d . . . . .
H67 H 0.773521 0.686900 0.293481 0.055 Uiso 1 1 calc R U . . .
C68 C 0.9486(3) 0.6968(4) 0.2428(2) 0.0525(15) Uani 1 1 d . . . . .
H68A H 0.946495 0.644984 0.217907 0.079 Uiso 1 1 calc R U . . .
H68B H 0.993080 0.689093 0.266528 0.079 Uiso 1 1 calc R U . . .
H68C H 0.946793 0.765086 0.228574 0.079 Uiso 1 1 calc R U . . .
O2 O 1.3322(3) 0.3484(7) 0.2430(2) 0.111(2) Uani 1 1 d D U . . .
C69 C 1.3160(4) 0.4335(7) 0.2684(3) 0.089(2) Uani 1 1 d D U . . .
C70 C 1.2927(4) 0.5067(8) 0.2372(4) 0.102(3) Uani 1 1 d D U . . .
H70 H 1.285666 0.497867 0.203728 0.123 Uiso 1 1 calc R U . . .
C71 C 1.2794(5) 0.5984(8) 0.2589(4) 0.110(3) Uani 1 1 d D U . . .
H71 H 1.268022 0.656290 0.238726 0.132 Uiso 1 1 calc R U . . .
C72 C 1.2815(4) 0.6127(8) 0.3071(4) 0.108(3) Uani 1 1 d D U . . .
H72 H 1.268851 0.675482 0.319837 0.130 Uiso 1 1 calc R U . . .
C73 C 1.3039(4) 0.5260(7) 0.3355(4) 0.096(2) Uani 1 1 d D U . . .
H73 H 1.306230 0.529623 0.368871 0.115 Uiso 1 1 calc R U . . .
C74 C 1.3225(4) 0.4355(6) 0.3158(3) 0.077(2) Uani 1 1 d D U . . .
H74 H 1.339104 0.377829 0.335072 0.092 Uiso 1 1 calc R U . . .
C75 C 1.3686(5) 0.2801(9) 0.2718(4) 0.121(4) Uani 1 1 d D U . . .
H75A H 1.409576 0.313256 0.292402 0.182 Uiso 1 1 calc R U . . .
H75B H 1.385570 0.226454 0.253052 0.182 Uiso 1 1 calc R U . . .
H75C H 1.337831 0.249835 0.291479 0.182 Uiso 1 1 calc R U . . .
O3 O 0.9967(5) 0.1297(6) 0.0248(3) 0.093(3) Uani 0.742(8) 1 d D U P C 1
C76 C 1.0347(5) 0.2214(8) 0.0342(4) 0.081(2) Uani 0.742(8) 1 d D U P C 1
C77 C 1.0184(7) 0.3148(9) 0.0111(5) 0.084(3) Uani 0.742(8) 1 d D U P C 1
H77 H 0.978043 0.324344 -0.014079 0.101 Uiso 0.742(8) 1 calc R U P C 1
C78 C 1.0672(8) 0.3941(10) 0.0283(6) 0.093(3) Uani 0.742(8) 1 d D U P C 1
H78 H 1.055523 0.460118 0.015239 0.112 Uiso 0.742(8) 1 calc R U P C 1
C79 C 1.1275(7) 0.3865(12) 0.0606(6) 0.103(3) Uani 0.742(8) 1 d D U P C 1
H79 H 1.160948 0.440794 0.067633 0.124 Uiso 0.742(8) 1 calc R U P C 1
C80 C 1.1370(7) 0.2956(11) 0.0825(6) 0.115(3) Uani 0.742(8) 1 d D U P C 1
H80 H 1.175107 0.287629 0.109257 0.138 Uiso 0.742(8) 1 calc R U P C 1
C81 C 1.0932(6) 0.2134(11) 0.0674(5) 0.099(3) Uani 0.742(8) 1 d D U P C 1
H81 H 1.105678 0.148465 0.081583 0.118 Uiso 0.742(8) 1 calc R U P C 1
C82 C 0.9320(7) 0.1403(15) -0.0042(5) 0.124(5) Uani 0.742(8) 1 d D U P C 1
H82A H 0.928531 0.094526 -0.031618 0.186 Uiso 0.742(8) 1 calc R U P C 1
H82B H 0.925741 0.211199 -0.015318 0.186 Uiso 0.742(8) 1 calc R U P C 1
H82C H 0.894725 0.122911 0.013282 0.186 Uiso 0.742(8) 1 calc R U P C 1
O3A O 0.9851(9) 0.2945(17) 0.0035(7) 0.069(4) Uani 0.258(8) 1 d D U P C 2
C76A C 1.0529(10) 0.294(2) 0.0341(7) 0.081(4) Uani 0.258(8) 1 d D U P C 2
C77A C 1.0768(16) 0.199(2) 0.0525(12) 0.096(5) Uani 0.258(8) 1 d D U P C 2
H77A H 1.049157 0.138752 0.043899 0.115 Uiso 0.258(8) 1 calc R U P C 2
C78A C 1.1427(17) 0.194(3) 0.0840(13) 0.119(6) Uani 0.258(8) 1 d D U P C 2
H78A H 1.159631 0.132300 0.099416 0.143 Uiso 0.258(8) 1 calc R U P C 2
C79A C 1.1832(16) 0.284(3) 0.0924(14) 0.122(5) Uani 0.258(8) 1 d D U P C 2
H79A H 1.230495 0.281232 0.110767 0.146 Uiso 0.258(8) 1 calc R U P C 2
C80A C 1.1546(16) 0.377(3) 0.0741(15) 0.098(5) Uani 0.258(8) 1 d D U P C 2
H80A H 1.181162 0.437603 0.083808 0.118 Uiso 0.258(8) 1 calc R U P C 2
C81A C 1.0889(14) 0.387(2) 0.0422(14) 0.079(4) Uani 0.258(8) 1 d D U P C 2
H81A H 1.071113 0.449507 0.027676 0.095 Uiso 0.258(8) 1 calc R U P C 2
C82A C 0.9526(13) 0.199(2) -0.0080(9) 0.068(5) Uani 0.258(8) 1 d D U P C 2
H82D H 0.943615 0.188796 -0.042551 0.103 Uiso 0.258(8) 1 calc R U P C 2
H82E H 0.907211 0.196598 0.002762 0.103 Uiso 0.258(8) 1 calc R U P C 2
H82F H 0.984117 0.144747 0.007839 0.103 Uiso 0.258(8) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C57 1.342(5) . ?
F2 C58 1.346(5) . ?
F3 C59 1.339(5) . ?
F4 C60 1.331(6) . ?
F5 C61 1.331(5) . ?
N1 C1 1.414(4) . ?
N1 C7 1.421(4) . ?
N1 C10 1.407(5) . ?
N2 C2 1.386(4) . ?
N2 C11 1.380(5) . ?
N2 C14 1.393(4) . ?
N3 C3 1.381(4) . ?
N3 C15 1.408(5) . ?
N3 C18 1.403(5) . ?
N4 C4 1.382(4) . ?
N4 C19 1.397(4) . ?
N4 C22 1.399(5) . ?
N5 C5 1.386(4) . ?
N5 C23 1.390(4) . ?
N5 C26 1.401(4) . ?
N6 C6 1.420(4) . ?
N6 C27 1.395(5) . ?
N6 C30 1.417(4) . ?
C1 C2 1.418(4) . ?
C1 C6 1.421(5) . ?
C2 C3 1.379(5) . ?
C3 C4 1.373(5) . ?
C4 C5 1.380(4) . ?
C5 C6 1.404(5) . ?
C7 C8 1.430(5) . ?
C7 C31 1.403(5) . ?
C8 C9 1.398(5) . ?
C8 C32 1.517(5) . ?
C9 C10 1.414(5) . ?
C9 C34 1.505(5) . ?
C10 C11 1.427(5) . ?
C11 C12 1.407(5) . ?
C12 C13 1.418(6) . ?
C12 C36 1.515(6) . ?
C13 C14 1.400(6) . ?
C13 C38 1.529(7) . ?
C13 C38A 1.577(12) . ?
C14 C15 1.462(5) . ?
C15 C16 1.397(5) . ?
C16 C17 1.436(6) . ?
C16 C40 1.507(5) . ?
C17 C18 1.388(5) . ?
C17 C42 1.512(5) . ?
C18 C19 1.471(5) . ?
C19 C20 1.382(5) . ?
C20 C21 1.445(5) . ?
C20 C44 1.507(5) . ?
C21 C22 1.399(5) . ?
C21 C46 1.495(5) . ?
C22 C23 1.458(5) . ?
C23 C24 1.406(5) . ?
C24 C25 1.428(5) . ?
C24 C48 1.497(5) . ?
C25 C26 1.398(5) . ?
C25 C50 1.505(5) . ?
C26 C27 1.428(5) . ?
C27 C28 1.424(5) . ?
C28 C29 1.380(5) . ?
C28 C52 1.511(5) . ?
C29 C30 1.440(5) . ?
C29 C54 1.514(5) . ?
C30 C31 1.397(5) . ?
C31 C56 1.502(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.493(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.524(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.515(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.533(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.529(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.529(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.532(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.532(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.531(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.535(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.504(7) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.389(6) . ?
C56 C61 1.388(6) . ?
C57 C58 1.386(6) . ?
C58 C59 1.376(8) . ?
C59 C60 1.378(8) . ?
C60 C61 1.398(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.526(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.539(16) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
Sb1 F6 1.873(3) . ?
Sb1 F7 1.860(3) . ?
Sb1 F8 1.878(4) . ?
Sb1 F9 1.862(3) . ?
Sb1 F10 1.872(4) . ?
Sb1 F11 1.860(3) . ?
O1 C62 1.377(6) . ?
O1 C68 1.418(7) . ?
C62 C63 1.396(7) . ?
C62 C67 1.391(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.388(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.356(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.396(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.393(9) . ?
C67 H67 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
O2 C69 1.399(10) . ?
O2 C75 1.315(10) . ?
C69 C70 1.323(10) . ?
C69 C74 1.342(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.398(12) . ?
C71 H71 0.9500 . ?
C71 C72 1.389(12) . ?
C72 H72 0.9500 . ?
C72 C73 1.411(11) . ?
C73 H73 0.9500 . ?
C73 C74 1.390(10) . ?
C74 H74 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O3 C76 1.400(11) . ?
O3 C82 1.349(13) . ?
C76 C77 1.395(13) . ?
C76 C81 1.317(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.415(14) . ?
C78 H78 0.9500 . ?
C78 C79 1.326(14) . ?
C79 H79 0.9500 . ?
C79 C80 1.339(14) . ?
C80 H80 0.9500 . ?
C80 C81 1.377(14) . ?
C81 H81 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
O3A C76A 1.409(16) . ?
O3A C82A 1.405(18) . ?
C76A C77A 1.399(18) . ?
C76A C81A 1.388(17) . ?
C77A H77A 0.9500 . ?
C77A C78A 1.392(18) . ?
C78A H78A 0.9500 . ?
C78A C79A 1.397(18) . ?
C79A H79A 0.9500 . ?
C79A C80A 1.395(18) . ?
C80A H80A 0.9500 . ?
C80A C81A 1.399(18) . ?
C81A H81A 0.9500 . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 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
C1 N1 C7 128.3(3) . . ?
C10 N1 C1 121.1(3) . . ?
C10 N1 C7 108.2(3) . . ?
C2 N2 C14 125.3(3) . . ?
C11 N2 C2 123.0(3) . . ?
C11 N2 C14 111.3(3) . . ?
C3 N3 C15 122.9(3) . . ?
C3 N3 C18 122.5(3) . . ?
C18 N3 C15 111.4(3) . . ?
C4 N4 C19 123.3(3) . . ?
C4 N4 C22 124.2(3) . . ?
C19 N4 C22 111.4(3) . . ?
C5 N5 C23 126.4(3) . . ?
C5 N5 C26 122.4(3) . . ?
C23 N5 C26 110.9(3) . . ?
C27 N6 C6 121.8(3) . . ?
C27 N6 C30 108.4(3) . . ?
C30 N6 C6 128.3(3) . . ?
N1 C1 C2 115.6(3) . . ?
N1 C1 C6 127.0(3) . . ?
C2 C1 C6 117.2(3) . . ?
N2 C2 C1 121.2(3) . . ?
C3 C2 N2 116.1(3) . . ?
C3 C2 C1 122.6(3) . . ?
C2 C3 N3 120.8(3) . . ?
C4 C3 N3 119.3(3) . . ?
C4 C3 C2 119.7(3) . . ?
C3 C4 N4 119.7(3) . . ?
C3 C4 C5 119.6(3) . . ?
C5 C4 N4 120.7(3) . . ?
N5 C5 C6 122.2(3) . . ?
C4 C5 N5 115.2(3) . . ?
C4 C5 C6 122.5(3) . . ?
N6 C6 C1 125.9(3) . . ?
C5 C6 N6 115.4(3) . . ?
C5 C6 C1 118.4(3) . . ?
N1 C7 C8 106.4(3) . . ?
C31 C7 N1 123.5(3) . . ?
C31 C7 C8 129.3(3) . . ?
C7 C8 C32 127.7(3) . . ?
C9 C8 C7 108.8(3) . . ?
C9 C8 C32 123.0(4) . . ?
C8 C9 C10 107.8(3) . . ?
C8 C9 C34 125.1(3) . . ?
C10 C9 C34 126.5(3) . . ?
N1 C10 C9 108.3(3) . . ?
N1 C10 C11 119.5(3) . . ?
C9 C10 C11 132.3(3) . . ?
N2 C11 C10 115.7(3) . . ?
N2 C11 C12 106.6(3) . . ?
C12 C11 C10 137.7(4) . . ?
C11 C12 C13 107.5(4) . . ?
C11 C12 C36 127.8(4) . . ?
C13 C12 C36 124.3(4) . . ?
C12 C13 C38 121.0(4) . . ?
C12 C13 C38A 124.5(6) . . ?
C14 C13 C12 108.7(4) . . ?
C14 C13 C38 129.5(4) . . ?
C14 C13 C38A 119.9(6) . . ?
N2 C14 C13 105.8(3) . . ?
N2 C14 C15 116.8(3) . . ?
C13 C14 C15 137.4(3) . . ?
N3 C15 C14 115.3(3) . . ?
C16 C15 N3 105.4(3) . . ?
C16 C15 C14 139.2(3) . . ?
C15 C16 C17 108.6(3) . . ?
C15 C16 C40 129.1(4) . . ?
C17 C16 C40 122.1(3) . . ?
C16 C17 C42 123.9(3) . . ?
C18 C17 C16 108.5(3) . . ?
C18 C17 C42 127.4(4) . . ?
N3 C18 C19 116.6(3) . . ?
C17 C18 N3 106.0(3) . . ?
C17 C18 C19 137.3(3) . . ?
N4 C19 C18 115.3(3) . . ?
C20 C19 N4 106.3(3) . . ?
C20 C19 C18 138.3(3) . . ?
C19 C20 C21 108.5(3) . . ?
C19 C20 C44 128.6(3) . . ?
C21 C20 C44 122.6(3) . . ?
C20 C21 C46 123.1(3) . . ?
C22 C21 C20 107.7(3) . . ?
C22 C21 C46 129.1(3) . . ?
N4 C22 C21 106.0(3) . . ?
N4 C22 C23 115.1(3) . . ?
C21 C22 C23 139.0(3) . . ?
N5 C23 C22 116.8(3) . . ?
N5 C23 C24 106.3(3) . . ?
C24 C23 C22 137.0(3) . . ?
C23 C24 C25 108.3(3) . . ?
C23 C24 C48 128.3(3) . . ?
C25 C24 C48 123.5(3) . . ?
C24 C25 C50 123.4(3) . . ?
C26 C25 C24 107.9(3) . . ?
C26 C25 C50 128.1(3) . . ?
N5 C26 C27 115.0(3) . . ?
C25 C26 N5 106.6(3) . . ?
C25 C26 C27 138.5(3) . . ?
N6 C27 C26 120.3(3) . . ?
N6 C27 C28 108.3(3) . . ?
C28 C27 C26 131.3(3) . . ?
C27 C28 C52 127.1(3) . . ?
C29 C28 C27 107.6(3) . . ?
C29 C28 C52 124.8(3) . . ?
C28 C29 C30 109.0(3) . . ?
C28 C29 C54 123.5(3) . . ?
C30 C29 C54 126.4(3) . . ?
N6 C30 C29 106.0(3) . . ?
C31 C30 N6 124.0(3) . . ?
C31 C30 C29 128.5(3) . . ?
C7 C31 C56 116.1(3) . . ?
C30 C31 C7 129.2(3) . . ?
C30 C31 C56 114.7(3) . . ?
C8 C32 H32A 109.0 . . ?
C8 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 C8 113.1(4) . . ?
C33 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C9 C34 H34A 109.1 . . ?
C9 C34 H34B 109.1 . . ?
C9 C34 C35 112.5(4) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
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 . . ?
C12 C36 H36A 109.2 . . ?
C12 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 C12 112.0(4) . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C16 C40 H40A 109.0 . . ?
C16 C40 H40B 109.0 . . ?
C16 C40 C41 113.0(4) . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C17 C42 H42A 108.6 . . ?
C17 C42 H42B 108.6 . . ?
C17 C42 C43 114.5(4) . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C20 C44 H44A 109.3 . . ?
C20 C44 H44B 109.3 . . ?
C20 C44 C45 111.4(3) . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C21 C46 H46A 109.1 . . ?
C21 C46 H46B 109.1 . . ?
C21 C46 C47 112.3(4) . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C24 C48 H48A 109.0 . . ?
C24 C48 H48B 109.0 . . ?
C24 C48 C49 112.9(4) . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 H48A 109.0 . . ?
C49 C48 H48B 109.0 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C25 C50 H50A 109.4 . . ?
C25 C50 H50B 109.4 . . ?
C25 C50 C51 110.9(4) . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C28 C52 H52A 108.9 . . ?
C28 C52 H52B 108.9 . . ?
C28 C52 C53 113.3(3) . . ?
H52A C52 H52B 107.7 . . ?
C53 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C29 C54 H54A 109.4 . . ?
C29 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C55 C54 C29 111.0(3) . . ?
C55 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C31 120.0(4) . . ?
C61 C56 C31 122.5(4) . . ?
C61 C56 C57 117.4(4) . . ?
F1 C57 C56 120.4(3) . . ?
F1 C57 C58 117.8(4) . . ?
C58 C57 C56 121.8(4) . . ?
F2 C58 C57 119.8(5) . . ?
F2 C58 C59 120.8(4) . . ?
C59 C58 C57 119.4(4) . . ?
F3 C59 C58 119.5(5) . . ?
F3 C59 C60 119.7(5) . . ?
C58 C59 C60 120.8(4) . . ?
F4 C60 C59 120.7(4) . . ?
F4 C60 C61 120.3(5) . . ?
C59 C60 C61 119.0(4) . . ?
F5 C61 C56 120.2(3) . . ?
F5 C61 C60 118.2(4) . . ?
C56 C61 C60 121.6(4) . . ?
C13 C38 H38A 109.9 . . ?
C13 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 C13 108.8(6) . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C13 C38A H38C 111.3 . . ?
C13 C38A H38D 111.3 . . ?
H38C C38A H38D 109.2 . . ?
C39A C38A C13 102.2(11) . . ?
C39A C38A H38C 111.3 . . ?
C39A C38A H38D 111.3 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
F6 Sb1 F8 179.0(2) . . ?
F7 Sb1 F6 89.71(17) . . ?
F7 Sb1 F8 90.88(17) . . ?
F7 Sb1 F9 178.54(18) . . ?
F7 Sb1 F10 89.05(17) . . ?
F7 Sb1 F11 91.12(17) . . ?
F9 Sb1 F6 89.48(18) . . ?
F9 Sb1 F8 89.92(18) . . ?
F9 Sb1 F10 89.71(18) . . ?
F10 Sb1 F6 88.6(2) . . ?
F10 Sb1 F8 90.6(2) . . ?
F11 Sb1 F6 88.83(18) . . ?
F11 Sb1 F8 91.92(19) . . ?
F11 Sb1 F9 90.08(17) . . ?
F11 Sb1 F10 177.5(2) . . ?
C62 O1 C68 117.8(4) . . ?
O1 C62 C63 123.5(5) . . ?
O1 C62 C67 116.9(5) . . ?
C67 C62 C63 119.6(5) . . ?
C62 C63 H63 120.6 . . ?
C64 C63 C62 118.8(5) . . ?
C64 C63 H63 120.6 . . ?
C63 C64 H64 118.9 . . ?
C65 C64 C63 122.2(6) . . ?
C65 C64 H64 118.9 . . ?
C64 C65 H65 120.3 . . ?
C64 C65 C66 119.4(6) . . ?
C66 C65 H65 120.3 . . ?
C65 C66 H66 120.1 . . ?
C67 C66 C65 119.8(6) . . ?
C67 C66 H66 120.1 . . ?
C62 C67 C66 120.1(5) . . ?
C62 C67 H67 119.9 . . ?
C66 C67 H67 119.9 . . ?
O1 C68 H68A 109.5 . . ?
O1 C68 H68B 109.5 . . ?
O1 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C75 O2 C69 111.0(8) . . ?
C70 C69 O2 107.8(9) . . ?
C70 C69 C74 128.2(10) . . ?
C74 C69 O2 124.1(8) . . ?
C69 C70 H70 123.6 . . ?
C69 C70 C71 112.9(10) . . ?
C71 C70 H70 123.6 . . ?
C70 C71 H71 117.0 . . ?
C72 C71 C70 126.0(10) . . ?
C72 C71 H71 117.0 . . ?
C71 C72 H72 122.9 . . ?
C71 C72 C73 114.2(10) . . ?
C73 C72 H72 122.9 . . ?
C72 C73 H73 119.2 . . ?
C74 C73 C72 121.5(10) . . ?
C74 C73 H73 119.2 . . ?
C69 C74 C73 116.9(8) . . ?
C69 C74 H74 121.6 . . ?
C73 C74 H74 121.6 . . ?
O2 C75 H75A 109.5 . . ?
O2 C75 H75B 109.5 . . ?
O2 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C82 O3 C76 113.9(11) . . ?
C77 C76 O3 127.0(10) . . ?
C81 C76 O3 113.7(11) . . ?
C81 C76 C77 119.2(12) . . ?
C76 C77 H77 122.9 . . ?
C76 C77 C78 114.1(12) . . ?
C78 C77 H77 122.9 . . ?
C77 C78 H78 116.3 . . ?
C79 C78 C77 127.3(13) . . ?
C79 C78 H78 116.3 . . ?
C78 C79 H79 123.0 . . ?
C78 C79 C80 114.1(13) . . ?
C80 C79 H79 123.0 . . ?
C79 C80 H80 118.9 . . ?
C79 C80 C81 122.1(14) . . ?
C81 C80 H80 118.9 . . ?
C76 C81 C80 122.5(13) . . ?
C76 C81 H81 118.8 . . ?
C80 C81 H81 118.8 . . ?
O3 C82 H82A 109.5 . . ?
O3 C82 H82B 109.5 . . ?
O3 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C82A O3A C76A 116.9(18) . . ?
C77A C76A O3A 115.1(19) . . ?
C81A C76A O3A 118(2) . . ?
C81A C76A C77A 127.1(19) . . ?
C76A C77A H77A 121.2 . . ?
C78A C77A C76A 118(2) . . ?
C78A C77A H77A 121.2 . . ?
C77A C78A H78A 120.8 . . ?
C77A C78A C79A 118(2) . . ?
C79A C78A H78A 120.8 . . ?
C78A C79A H79A 119.8 . . ?
C80A C79A C78A 120(2) . . ?
C80A C79A H79A 119.8 . . ?
C79A C80A H80A 118.1 . . ?
C79A C80A C81A 124(2) . . ?
C81A C80A H80A 118.1 . . ?
C76A C81A C80A 112(2) . . ?
C76A C81A H81A 123.9 . . ?
C80A C81A H81A 123.9 . . ?
O3A C82A H82D 109.5 . . ?
O3A C82A H82E 109.5 . . ?
O3A C82A H82F 109.5 . . ?
H82D C82A H82E 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 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
F1 C57 C58 F2 3.0(6) . . . . ?
F1 C57 C58 C59 -178.5(4) . . . . ?
F2 C58 C59 F3 -0.7(7) . . . . ?
F2 C58 C59 C60 177.0(4) . . . . ?
F3 C59 C60 F4 -0.4(7) . . . . ?
F3 C59 C60 C61 178.7(4) . . . . ?
F4 C60 C61 F5 -0.2(7) . . . . ?
F4 C60 C61 C56 179.2(4) . . . . ?
N1 C1 C2 N2 8.5(5) . . . . ?
N1 C1 C2 C3 -174.8(3) . . . . ?
N1 C1 C6 N6 -13.7(6) . . . . ?
N1 C1 C6 C5 173.1(3) . . . . ?
N1 C7 C8 C9 -5.6(4) . . . . ?
N1 C7 C8 C32 166.7(4) . . . . ?
N1 C7 C31 C30 -17.6(6) . . . . ?
N1 C7 C31 C56 164.2(3) . . . . ?
N1 C10 C11 N2 21.1(5) . . . . ?
N1 C10 C11 C12 -156.0(5) . . . . ?
N2 C2 C3 N3 1.7(5) . . . . ?
N2 C2 C3 C4 177.2(3) . . . . ?
N2 C11 C12 C13 1.1(5) . . . . ?
N2 C11 C12 C36 -171.8(5) . . . . ?
N2 C14 C15 N3 6.1(5) . . . . ?
N2 C14 C15 C16 -171.4(5) . . . . ?
N3 C3 C4 N4 -3.5(5) . . . . ?
N3 C3 C4 C5 175.4(3) . . . . ?
N3 C15 C16 C17 -1.5(4) . . . . ?
N3 C15 C16 C40 -176.7(4) . . . . ?
N3 C18 C19 N4 -21.1(5) . . . . ?
N3 C18 C19 C20 161.9(4) . . . . ?
N4 C4 C5 N5 -0.3(5) . . . . ?
N4 C4 C5 C6 178.0(3) . . . . ?
N4 C19 C20 C21 -1.1(4) . . . . ?
N4 C19 C20 C44 173.7(4) . . . . ?
N4 C22 C23 N5 1.7(5) . . . . ?
N4 C22 C23 C24 -176.7(4) . . . . ?
N5 C5 C6 N6 6.2(5) . . . . ?
N5 C5 C6 C1 -179.9(3) . . . . ?
N5 C23 C24 C25 0.2(4) . . . . ?
N5 C23 C24 C48 -179.8(4) . . . . ?
N5 C26 C27 N6 20.1(5) . . . . ?
N5 C26 C27 C28 -156.2(4) . . . . ?
N6 C27 C28 C29 2.2(4) . . . . ?
N6 C27 C28 C52 -170.7(4) . . . . ?
N6 C30 C31 C7 -23.3(6) . . . . ?
N6 C30 C31 C56 155.0(3) . . . . ?
C1 N1 C7 C8 -155.0(3) . . . . ?
C1 N1 C7 C31 34.6(6) . . . . ?
C1 N1 C10 C9 157.4(3) . . . . ?
C1 N1 C10 C11 -21.4(5) . . . . ?
C1 C2 C3 N3 -175.2(3) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C2 N2 C11 C10 -6.8(5) . . . . ?
C2 N2 C11 C12 171.2(4) . . . . ?
C2 N2 C14 C13 -170.8(4) . . . . ?
C2 N2 C14 C15 8.5(6) . . . . ?
C2 C1 C6 N6 171.4(3) . . . . ?
C2 C1 C6 C5 -1.8(5) . . . . ?
C2 C3 C4 N4 -179.2(3) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C3 N3 C15 C14 -16.9(5) . . . . ?
C3 N3 C15 C16 161.5(3) . . . . ?
C3 N3 C18 C17 -160.7(3) . . . . ?
C3 N3 C18 C19 16.5(5) . . . . ?
C3 C4 C5 N5 -179.2(3) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C4 N4 C19 C18 15.0(5) . . . . ?
C4 N4 C19 C20 -167.1(3) . . . . ?
C4 N4 C22 C21 167.3(3) . . . . ?
C4 N4 C22 C23 -12.0(5) . . . . ?
C4 C5 C6 N6 -171.9(3) . . . . ?
C4 C5 C6 C1 2.0(5) . . . . ?
C5 N5 C23 C22 9.6(5) . . . . ?
C5 N5 C23 C24 -171.5(3) . . . . ?
C5 N5 C26 C25 170.4(3) . . . . ?
C5 N5 C26 C27 -11.5(5) . . . . ?
C6 N6 C27 C26 -16.4(5) . . . . ?
C6 N6 C27 C28 160.7(3) . . . . ?
C6 N6 C30 C29 -158.0(3) . . . . ?
C6 N6 C30 C31 35.2(6) . . . . ?
C6 C1 C2 N2 -176.0(3) . . . . ?
C6 C1 C2 C3 0.7(5) . . . . ?
C7 N1 C1 C2 166.4(3) . . . . ?
C7 N1 C1 C6 -8.5(6) . . . . ?
C7 N1 C10 C9 -6.5(4) . . . . ?
C7 N1 C10 C11 174.8(3) . . . . ?
C7 C8 C9 C10 1.7(4) . . . . ?
C7 C8 C9 C34 173.3(4) . . . . ?
C7 C8 C32 C33 -67.8(5) . . . . ?
C7 C31 C56 C57 113.9(4) . . . . ?
C7 C31 C56 C61 -68.1(5) . . . . ?
C8 C7 C31 C30 174.3(4) . . . . ?
C8 C7 C31 C56 -3.9(6) . . . . ?
C8 C9 C10 N1 3.0(4) . . . . ?
C8 C9 C10 C11 -178.6(4) . . . . ?
C8 C9 C34 C35 -109.2(5) . . . . ?
C9 C8 C32 C33 103.4(5) . . . . ?
C9 C10 C11 N2 -157.3(4) . . . . ?
C9 C10 C11 C12 25.7(8) . . . . ?
C10 N1 C1 C2 6.1(5) . . . . ?
C10 N1 C1 C6 -168.8(3) . . . . ?
C10 N1 C7 C8 7.4(4) . . . . ?
C10 N1 C7 C31 -163.1(3) . . . . ?
C10 C9 C34 C35 60.9(6) . . . . ?
C10 C11 C12 C13 178.3(5) . . . . ?
C10 C11 C12 C36 5.4(9) . . . . ?
C11 N2 C2 C1 -8.2(5) . . . . ?
C11 N2 C2 C3 174.9(3) . . . . ?
C11 N2 C14 C13 2.5(5) . . . . ?
C11 N2 C14 C15 -178.3(3) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
C11 C12 C13 C38 -170.5(5) . . . . ?
C11 C12 C13 C38A 150.9(8) . . . . ?
C11 C12 C36 C37 58.1(7) . . . . ?
C12 C13 C14 N2 -1.7(6) . . . . ?
C12 C13 C14 C15 179.3(5) . . . . ?
C12 C13 C38 C39 -91.4(7) . . . . ?
C12 C13 C38A C39A 97.7(11) . . . . ?
C13 C12 C36 C37 -113.6(6) . . . . ?
C13 C14 C15 N3 -174.9(5) . . . . ?
C13 C14 C15 C16 7.5(10) . . . . ?
C14 N2 C2 C1 164.3(4) . . . . ?
C14 N2 C2 C3 -12.7(5) . . . . ?
C14 N2 C11 C10 179.8(3) . . . . ?
C14 N2 C11 C12 -2.2(5) . . . . ?
C14 C13 C38 C39 99.7(7) . . . . ?
C14 C13 C38A C39A -114.9(10) . . . . ?
C14 C15 C16 C17 176.2(5) . . . . ?
C14 C15 C16 C40 1.0(8) . . . . ?
C15 N3 C3 C2 13.3(5) . . . . ?
C15 N3 C3 C4 -162.3(3) . . . . ?
C15 N3 C18 C17 -0.2(4) . . . . ?
C15 N3 C18 C19 177.0(3) . . . . ?
C15 C16 C17 C18 1.5(5) . . . . ?
C15 C16 C17 C42 -173.5(4) . . . . ?
C15 C16 C40 C41 85.3(6) . . . . ?
C16 C17 C18 N3 -0.8(4) . . . . ?
C16 C17 C18 C19 -177.1(4) . . . . ?
C16 C17 C42 C43 -85.8(5) . . . . ?
C17 C16 C40 C41 -89.4(5) . . . . ?
C17 C18 C19 N4 154.9(4) . . . . ?
C17 C18 C19 C20 -22.1(8) . . . . ?
C18 N3 C3 C2 171.6(3) . . . . ?
C18 N3 C3 C4 -4.0(5) . . . . ?
C18 N3 C15 C14 -177.3(3) . . . . ?
C18 N3 C15 C16 1.1(4) . . . . ?
C18 C17 C42 C43 100.2(5) . . . . ?
C18 C19 C20 C21 176.1(4) . . . . ?
C18 C19 C20 C44 -9.1(8) . . . . ?
C19 N4 C4 C3 -2.6(5) . . . . ?
C19 N4 C4 C5 178.5(3) . . . . ?
C19 N4 C22 C21 -0.9(4) . . . . ?
C19 N4 C22 C23 179.8(3) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C19 C20 C21 C46 -175.7(4) . . . . ?
C19 C20 C44 C45 -87.0(5) . . . . ?
C20 C21 C22 N4 0.2(4) . . . . ?
C20 C21 C22 C23 179.2(4) . . . . ?
C20 C21 C46 C47 90.5(5) . . . . ?
C21 C20 C44 C45 87.2(5) . . . . ?
C21 C22 C23 N5 -177.3(4) . . . . ?
C21 C22 C23 C24 4.4(8) . . . . ?
C22 N4 C4 C3 -169.5(3) . . . . ?
C22 N4 C4 C5 11.6(5) . . . . ?
C22 N4 C19 C18 -176.7(3) . . . . ?
C22 N4 C19 C20 1.2(4) . . . . ?
C22 C21 C46 C47 -85.0(5) . . . . ?
C22 C23 C24 C25 178.7(4) . . . . ?
C22 C23 C24 C48 -1.3(7) . . . . ?
C23 N5 C5 C4 -10.4(5) . . . . ?
C23 N5 C5 C6 171.3(3) . . . . ?
C23 N5 C26 C25 -3.5(4) . . . . ?
C23 N5 C26 C27 174.7(3) . . . . ?
C23 C24 C25 C26 -2.4(4) . . . . ?
C23 C24 C25 C50 169.2(4) . . . . ?
C23 C24 C48 C49 -92.8(5) . . . . ?
C24 C25 C26 N5 3.5(4) . . . . ?
C24 C25 C26 C27 -174.0(4) . . . . ?
C24 C25 C50 C51 -113.9(4) . . . . ?
C25 C24 C48 C49 87.2(5) . . . . ?
C25 C26 C27 N6 -162.6(4) . . . . ?
C25 C26 C27 C28 21.1(8) . . . . ?
C26 N5 C5 C4 176.7(3) . . . . ?
C26 N5 C5 C6 -1.5(5) . . . . ?
C26 N5 C23 C22 -176.8(3) . . . . ?
C26 N5 C23 C24 2.0(4) . . . . ?
C26 C25 C50 C51 55.9(6) . . . . ?
C26 C27 C28 C29 178.9(4) . . . . ?
C26 C27 C28 C52 6.0(7) . . . . ?
C27 N6 C6 C1 -170.6(3) . . . . ?
C27 N6 C6 C5 2.7(5) . . . . ?
C27 N6 C30 C29 8.2(4) . . . . ?
C27 N6 C30 C31 -158.7(3) . . . . ?
C27 C28 C29 C30 2.9(4) . . . . ?
C27 C28 C29 C54 -165.5(4) . . . . ?
C27 C28 C52 C53 61.2(6) . . . . ?
C28 C29 C30 N6 -6.8(4) . . . . ?
C28 C29 C30 C31 159.2(4) . . . . ?
C28 C29 C54 C55 86.8(5) . . . . ?
C29 C28 C52 C53 -110.6(5) . . . . ?
C29 C30 C31 C7 173.0(4) . . . . ?
C29 C30 C31 C56 -8.8(6) . . . . ?
C30 N6 C6 C1 -6.1(6) . . . . ?
C30 N6 C6 C5 167.3(3) . . . . ?
C30 N6 C27 C26 176.3(3) . . . . ?
C30 N6 C27 C28 -6.5(4) . . . . ?
C30 C29 C54 C55 -79.6(5) . . . . ?
C30 C31 C56 C57 -64.5(5) . . . . ?
C30 C31 C56 C61 113.5(4) . . . . ?
C31 C7 C8 C9 164.1(4) . . . . ?
C31 C7 C8 C32 -23.7(7) . . . . ?
C31 C56 C57 F1 -2.4(6) . . . . ?
C31 C56 C57 C58 178.2(4) . . . . ?
C31 C56 C61 F5 0.8(6) . . . . ?
C31 C56 C61 C60 -178.6(4) . . . . ?
C32 C8 C9 C10 -171.0(4) . . . . ?
C32 C8 C9 C34 0.7(6) . . . . ?
C34 C9 C10 N1 -168.6(4) . . . . ?
C34 C9 C10 C11 9.9(7) . . . . ?
C36 C12 C13 C14 173.6(5) . . . . ?
C36 C12 C13 C38 2.7(9) . . . . ?
C36 C12 C13 C38A -35.9(11) . . . . ?
C40 C16 C17 C18 177.1(4) . . . . ?
C40 C16 C17 C42 2.1(6) . . . . ?
C42 C17 C18 N3 174.0(4) . . . . ?
C42 C17 C18 C19 -2.3(8) . . . . ?
C44 C20 C21 C22 -174.6(4) . . . . ?
C44 C20 C21 C46 9.1(6) . . . . ?
C46 C21 C22 N4 176.2(4) . . . . ?
C46 C21 C22 C23 -4.8(8) . . . . ?
C48 C24 C25 C26 177.6(4) . . . . ?
C48 C24 C25 C50 -10.8(6) . . . . ?
C50 C25 C26 N5 -167.5(4) . . . . ?
C50 C25 C26 C27 15.0(8) . . . . ?
C52 C28 C29 C30 176.0(4) . . . . ?
C52 C28 C29 C54 7.5(6) . . . . ?
C54 C29 C30 N6 161.2(4) . . . . ?
C54 C29 C30 C31 -32.8(6) . . . . ?
C56 C57 C58 F2 -177.6(4) . . . . ?
C56 C57 C58 C59 0.9(7) . . . . ?
C57 C56 C61 F5 178.8(4) . . . . ?
C57 C56 C61 C60 -0.6(6) . . . . ?
C57 C58 C59 F3 -179.2(4) . . . . ?
C57 C58 C59 C60 -1.5(7) . . . . ?
C58 C59 C60 F4 -178.1(4) . . . . ?
C58 C59 C60 C61 1.0(7) . . . . ?
C59 C60 C61 F5 -179.4(4) . . . . ?
C59 C60 C61 C56 0.1(7) . . . . ?
C61 C56 C57 F1 179.5(4) . . . . ?
C61 C56 C57 C58 0.1(6) . . . . ?
C38 C13 C14 N2 168.2(6) . . . . ?
C38 C13 C14 C15 -10.8(10) . . . . ?
C38A C13 C14 N2 -153.8(7) . . . . ?
C38A C13 C14 C15 27.2(11) . . . . ?
O1 C62 C63 C64 179.3(4) . . . . ?
O1 C62 C67 C66 -179.8(4) . . . . ?
C62 C63 C64 C65 0.7(7) . . . . ?
C63 C62 C67 C66 -0.1(7) . . . . ?
C63 C64 C65 C66 -0.3(8) . . . . ?
C64 C65 C66 C67 -0.2(7) . . . . ?
C65 C66 C67 C62 0.4(7) . . . . ?
C67 C62 C63 C64 -0.5(7) . . . . ?
C68 O1 C62 C63 8.8(6) . . . . ?
C68 O1 C62 C67 -171.4(4) . . . . ?
O2 C69 C70 C71 -175.8(6) . . . . ?
O2 C69 C74 C73 -179.7(6) . . . . ?
C69 C70 C71 C72 -7.3(12) . . . . ?
C70 C69 C74 C73 -1.3(11) . . . . ?
C70 C71 C72 C73 4.5(13) . . . . ?
C71 C72 C73 C74 0.5(11) . . . . ?
C72 C73 C74 C69 -2.1(10) . . . . ?
C74 C69 C70 C71 5.6(11) . . . . ?
C75 O2 C69 C70 167.6(8) . . . . ?
C75 O2 C69 C74 -13.7(10) . . . . ?
O3 C76 C77 C78 -179.6(9) . . . . ?
O3 C76 C81 C80 -178.5(12) . . . . ?
C76 C77 C78 C79 5.2(19) . . . . ?
C77 C76 C81 C80 4.1(18) . . . . ?
C77 C78 C79 C80 -8(2) . . . . ?
C78 C79 C80 C81 9(2) . . . . ?
C79 C80 C81 C76 -8(2) . . . . ?
C81 C76 C77 C78 -2.6(15) . . . . ?
C82 O3 C76 C77 -11.7(12) . . . . ?
C82 O3 C76 C81 171.2(11) . . . . ?
O3A C76A C77A C78A -178(2) . . . . ?
O3A C76A C81A C80A 178(2) . . . . ?
C76A C77A C78A C79A -5(4) . . . . ?
C77A C76A C81A C80A -3(4) . . . . ?
C77A C78A C79A C80A 7(5) . . . . ?
C78A C79A C80A C81A -8(6) . . . . ?
C79A C80A C81A C76A 5(5) . . . . ?
C81A C76A C77A C78A 3(3) . . . . ?
C82A O3A C76A C77A -5(2) . . . . ?
C82A O3A C76A C81A 174(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_homohphac_tbuph
_database_code_depnum_ccdc_archive 'CCDC 2232452'
loop_
_audit_author_name
_audit_author_address
'Hidemitsu Uno'
;Ehime University
Japan
;
_audit_update_record             
;
2022-12-23 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 Sb, C7 H8 O, C65 H73 N6'
_chemical_formula_sum            'C72 H81 F6 N6 O Sb'
_chemical_formula_weight         1282.17
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   43.9853(6)
_cell_length_b                   47.1290(6)
_cell_length_c                   13.0964(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27148.6(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    50244
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.01
_cell_measurement_theta_min      1.67
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             10688
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       66
_diffrn_reflns_limit_k_min       -68
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            131511
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.292
_diffrn_reflns_theta_min         1.679
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rigaku VariMax'
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.895
_reflns_number_gt                15971
_reflns_number_total             20726
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2019/2 (Sheldrick, 2015)'
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Flack x determined using 5716 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.041(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         20726
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0948
_refine_special_details          
;
  Large voids were found near special positions. About fifty-four electrons
 were suggested to exist in the void per asymmetric unit by the Platon program.
 I could not properly model the solvent molecules. Therefore, the refinement
 was performed by using the Platon SQUEEZE result.
;
_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.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C34(H34A,H34B), C36(H36A,H36B), C38(H38A,H38B), C40(H40A,
 H40B), C42(H42A,H42B), C44(H44A,H44B), C46(H46A,H46B), C48(H48A,H48B),
 C50(H50A,H50B), C52(H52A,H52B), C54(H54A,H54B)
2.b Aromatic/amide H refined with riding coordinates:
 C57(H57), C58(H58), C60(H60), C61(H61), C67(H67), C68(H68), C69(H69),
 C70(H70), C71(H71)
2.c Idealised Me refined with riding coordinates:
 C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C39(H39A,H39B,
 H39C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C47(H47A,
 H47B,H47C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C),
 C55(H55A,H55B,H55C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,
 H65C), C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.40244(2) 0.39935(2) 0.75423(2) 0.02616(6) Uani 1 1 d . . . . .
F1 F 0.43422(6) 0.42059(6) 0.8112(2) 0.0466(7) Uani 1 1 d . . . . .
F2 F 0.42235(6) 0.36579(5) 0.7903(2) 0.0472(7) Uani 1 1 d . . . . .
F3 F 0.37048(6) 0.37847(6) 0.6973(2) 0.0518(7) Uani 1 1 d . . . . .
F4 F 0.38234(6) 0.43270(5) 0.7160(2) 0.0469(7) Uani 1 1 d . . . . .
F5 F 0.38258(6) 0.39994(6) 0.8803(2) 0.0496(7) Uani 1 1 d . . . . .
F6 F 0.42283(6) 0.39903(6) 0.6280(2) 0.0501(7) Uani 1 1 d . . . . .
O1 O 0.28804(7) 0.45617(6) 0.6399(2) 0.0392(7) Uani 1 1 d . . . . .
N1 N 0.19593(6) 0.46770(6) 0.3841(2) 0.0184(6) Uani 1 1 d . . . . .
N2 N 0.20991(6) 0.52431(6) 0.3971(2) 0.0163(6) Uani 1 1 d . . . . .
N3 N 0.27852(6) 0.53824(6) 0.3651(2) 0.0153(6) Uani 1 1 d . . . . .
N4 N 0.31758(6) 0.49313(6) 0.3792(2) 0.0180(6) Uani 1 1 d . . . . .
N5 N 0.29841(6) 0.43913(6) 0.3878(2) 0.0180(6) Uani 1 1 d . . . . .
N6 N 0.23811(6) 0.42654(6) 0.3836(2) 0.0196(6) Uani 1 1 d . . . . .
C1 C 0.22612(8) 0.47583(7) 0.3859(3) 0.0174(7) Uani 1 1 d . . . . .
C2 C 0.23427(7) 0.50483(7) 0.3849(3) 0.0165(7) Uani 1 1 d . . . . .
C3 C 0.26561(8) 0.51122(7) 0.3808(3) 0.0163(6) Uani 1 1 d . . . . .
C4 C 0.28644(7) 0.48880(7) 0.3815(3) 0.0162(7) Uani 1 1 d . . . . .
C5 C 0.27724(8) 0.46080(7) 0.3856(3) 0.0167(7) Uani 1 1 d . . . . .
C6 C 0.24690(8) 0.45456(7) 0.3872(3) 0.0176(7) Uani 1 1 d . . . . .
C7 C 0.18577(8) 0.43998(7) 0.3678(3) 0.0205(7) Uani 1 1 d . . . . .
C8 C 0.15407(8) 0.44167(8) 0.3680(3) 0.0239(8) Uani 1 1 d . . . . .
C9 C 0.14516(8) 0.47035(8) 0.3836(3) 0.0238(8) Uani 1 1 d . . . . .
C10 C 0.17197(8) 0.48633(7) 0.3967(3) 0.0201(7) Uani 1 1 d . . . . .
C11 C 0.18045(8) 0.51515(7) 0.4192(3) 0.0196(7) Uani 1 1 d . . . . .
C12 C 0.16463(8) 0.53760(8) 0.4654(3) 0.0210(7) Uani 1 1 d . . . . .
C13 C 0.18390(8) 0.56074(7) 0.4711(2) 0.0181(7) Uani 1 1 d . . . . .
C14 C 0.21215(8) 0.55346(7) 0.4219(3) 0.0174(7) Uani 1 1 d . . . . .
C15 C 0.26335(8) 0.56402(7) 0.3446(2) 0.0168(7) Uani 1 1 d . . . . .
C16 C 0.28485(8) 0.58195(7) 0.2953(3) 0.0184(7) Uani 1 1 d . . . . .
C17 C 0.31321(8) 0.56864(7) 0.2965(3) 0.0188(7) Uani 1 1 d . . . . .
C18 C 0.30947(8) 0.54201(7) 0.3434(3) 0.0174(7) Uani 1 1 d . . . . .
C19 C 0.33034(8) 0.51948(7) 0.3659(3) 0.0184(7) Uani 1 1 d . . . . .
C20 C 0.36169(8) 0.51629(7) 0.3777(3) 0.0203(7) Uani 1 1 d . . . . .
C21 C 0.36721(8) 0.48689(7) 0.3938(3) 0.0219(7) Uani 1 1 d . . . . .
C22 C 0.33958(8) 0.47251(7) 0.3946(3) 0.0190(7) Uani 1 1 d . . . . .
C23 C 0.32927(8) 0.44328(7) 0.4041(3) 0.0192(7) Uani 1 1 d . . . . .
C24 C 0.34130(9) 0.41656(7) 0.4263(3) 0.0232(8) Uani 1 1 d . . . . .
C25 C 0.31681(9) 0.39642(7) 0.4212(3) 0.0228(8) Uani 1 1 d . . . . .
C26 C 0.29063(8) 0.41057(7) 0.3960(3) 0.0205(7) Uani 1 1 d . . . . .
C27 C 0.25873(8) 0.40395(7) 0.3756(3) 0.0212(7) Uani 1 1 d . . . . .
C28 C 0.24203(9) 0.38098(7) 0.3423(3) 0.0251(8) Uani 1 1 d . . . . .
C29 C 0.21111(9) 0.38958(7) 0.3303(3) 0.0247(8) Uani 1 1 d . . . . .
C30 C 0.20864(8) 0.41810(7) 0.3578(3) 0.0212(7) Uani 1 1 d . . . . .
C31 C 0.23511(8) 0.57139(7) 0.3863(3) 0.0175(7) Uani 1 1 d . . . . .
C32 C 0.13194(9) 0.41741(8) 0.3563(3) 0.0311(9) Uani 1 1 d . . . . .
H32A H 0.115058 0.420032 0.405431 0.037 Uiso 1 1 calc R U . . .
H32B H 0.142406 0.399466 0.373915 0.037 Uiso 1 1 calc R U . . .
C33 C 0.11867(10) 0.41484(8) 0.2482(4) 0.0405(10) Uani 1 1 d . . . . .
H33A H 0.135200 0.411834 0.199154 0.061 Uiso 1 1 calc R U . . .
H33B H 0.107760 0.432321 0.230821 0.061 Uiso 1 1 calc R U . . .
H33C H 0.104599 0.398740 0.245508 0.061 Uiso 1 1 calc R U . . .
C34 C 0.11303(8) 0.48017(8) 0.3753(3) 0.0309(9) Uani 1 1 d . . . . .
H34A H 0.107629 0.491097 0.437268 0.037 Uiso 1 1 calc R U . . .
H34B H 0.099428 0.463465 0.371727 0.037 Uiso 1 1 calc R U . . .
C35 C 0.10795(10) 0.49878(9) 0.2809(4) 0.0410(11) Uani 1 1 d . . . . .
H35A H 0.112975 0.487945 0.219297 0.062 Uiso 1 1 calc R U . . .
H35B H 0.121012 0.515583 0.284955 0.062 Uiso 1 1 calc R U . . .
H35C H 0.086608 0.504701 0.278064 0.062 Uiso 1 1 calc R U . . .
C36 C 0.13324(8) 0.53667(7) 0.5098(3) 0.0255(7) Uani 1 1 d . . . . .
H36A H 0.118822 0.530535 0.456133 0.031 Uiso 1 1 calc R U . . .
H36B H 0.127371 0.556058 0.531266 0.031 Uiso 1 1 calc R U . . .
C37 C 0.13032(11) 0.51666(10) 0.6016(3) 0.0395(11) Uani 1 1 d . . . . .
H37A H 0.133278 0.497030 0.579040 0.059 Uiso 1 1 calc R U . . .
H37B H 0.110043 0.518663 0.631779 0.059 Uiso 1 1 calc R U . . .
H37C H 0.145764 0.521505 0.652631 0.059 Uiso 1 1 calc R U . . .
C38 C 0.17640(8) 0.58719(7) 0.5303(3) 0.0242(8) Uani 1 1 d . . . . .
H38A H 0.155901 0.593928 0.510593 0.029 Uiso 1 1 calc R U . . .
H38B H 0.191198 0.602256 0.512904 0.029 Uiso 1 1 calc R U . . .
C39 C 0.17719(12) 0.58177(10) 0.6456(3) 0.0452(12) Uani 1 1 d . . . . .
H39A H 0.163904 0.565727 0.662162 0.068 Uiso 1 1 calc R U . . .
H39B H 0.170136 0.598735 0.681770 0.068 Uiso 1 1 calc R U . . .
H39C H 0.198055 0.577373 0.666583 0.068 Uiso 1 1 calc R U . . .
C40 C 0.27874(8) 0.60856(7) 0.2342(3) 0.0208(7) Uani 1 1 d . . . . .
H40A H 0.295464 0.622289 0.245092 0.025 Uiso 1 1 calc R U . . .
H40B H 0.259607 0.617419 0.258037 0.025 Uiso 1 1 calc R U . . .
C41 C 0.27619(11) 0.60162(9) 0.1206(3) 0.0388(10) Uani 1 1 d . . . . .
H41A H 0.273889 0.619239 0.081674 0.058 Uiso 1 1 calc R U . . .
H41B H 0.258441 0.589459 0.109148 0.058 Uiso 1 1 calc R U . . .
H41C H 0.294599 0.591701 0.098206 0.058 Uiso 1 1 calc R U . . .
C42 C 0.34125(8) 0.58028(7) 0.2479(3) 0.0233(7) Uani 1 1 d . . . . .
H42A H 0.357522 0.581468 0.300006 0.028 Uiso 1 1 calc R U . . .
H42B H 0.337055 0.599766 0.223496 0.028 Uiso 1 1 calc R U . . .
C43 C 0.35259(9) 0.56230(9) 0.1580(3) 0.0321(9) Uani 1 1 d . . . . .
H43A H 0.336393 0.560539 0.107063 0.048 Uiso 1 1 calc R U . . .
H43B H 0.358304 0.543397 0.182635 0.048 Uiso 1 1 calc R U . . .
H43C H 0.370322 0.571475 0.127016 0.048 Uiso 1 1 calc R U . . .
C44 C 0.38528(8) 0.53895(8) 0.3886(3) 0.0281(8) Uani 1 1 d . . . . .
H44A H 0.386196 0.550236 0.324883 0.034 Uiso 1 1 calc R U . . .
H44B H 0.405429 0.530047 0.399108 0.034 Uiso 1 1 calc R U . . .
C45 C 0.37815(9) 0.55863(8) 0.4788(3) 0.0336(10) Uani 1 1 d . . . . .
H45A H 0.358002 0.567109 0.469218 0.050 Uiso 1 1 calc R U . . .
H45B H 0.393483 0.573682 0.482311 0.050 Uiso 1 1 calc R U . . .
H45C H 0.378397 0.547674 0.542349 0.050 Uiso 1 1 calc R U . . .
C46 C 0.39860(8) 0.47469(8) 0.4068(3) 0.0279(8) Uani 1 1 d . . . . .
H46A H 0.412984 0.485296 0.362914 0.033 Uiso 1 1 calc R U . . .
H46B H 0.398547 0.454671 0.383836 0.033 Uiso 1 1 calc R U . . .
C47 C 0.40952(9) 0.47604(9) 0.5174(4) 0.0391(10) Uani 1 1 d . . . . .
H47A H 0.429980 0.467909 0.522183 0.059 Uiso 1 1 calc R U . . .
H47B H 0.395594 0.465218 0.560919 0.059 Uiso 1 1 calc R U . . .
H47C H 0.410003 0.495853 0.540026 0.059 Uiso 1 1 calc R U . . .
C48 C 0.37322(8) 0.40858(8) 0.4528(3) 0.0277(8) Uani 1 1 d . . . . .
H48A H 0.372927 0.393171 0.504177 0.033 Uiso 1 1 calc R U . . .
H48B H 0.383620 0.425140 0.483541 0.033 Uiso 1 1 calc R U . . .
C49 C 0.39090(9) 0.39876(8) 0.3592(4) 0.0344(10) Uani 1 1 d . . . . .
H49A H 0.389991 0.413451 0.306273 0.052 Uiso 1 1 calc R U . . .
H49B H 0.381931 0.381177 0.332931 0.052 Uiso 1 1 calc R U . . .
H49C H 0.412146 0.395345 0.378037 0.052 Uiso 1 1 calc R U . . .
C50 C 0.32024(9) 0.36537(7) 0.4480(3) 0.0275(9) Uani 1 1 d . . . . .
H50A H 0.342056 0.360222 0.446512 0.033 Uiso 1 1 calc R U . . .
H50B H 0.309637 0.353743 0.396051 0.033 Uiso 1 1 calc R U . . .
C51 C 0.30725(11) 0.35868(9) 0.5532(4) 0.0396(11) Uani 1 1 d . . . . .
H51A H 0.285445 0.362934 0.553947 0.059 Uiso 1 1 calc R U . . .
H51B H 0.317591 0.370269 0.604731 0.059 Uiso 1 1 calc R U . . .
H51C H 0.310379 0.338540 0.568563 0.059 Uiso 1 1 calc R U . . .
C52 C 0.25383(10) 0.35183(7) 0.3167(3) 0.0322(9) Uani 1 1 d . . . . .
H52A H 0.236426 0.339139 0.302153 0.039 Uiso 1 1 calc R U . . .
H52B H 0.264776 0.344089 0.376636 0.039 Uiso 1 1 calc R U . . .
C53 C 0.27542(13) 0.35201(10) 0.2239(4) 0.0495(13) Uani 1 1 d . . . . .
H53A H 0.263959 0.357054 0.162339 0.074 Uiso 1 1 calc R U . . .
H53B H 0.284406 0.333138 0.215337 0.074 Uiso 1 1 calc R U . . .
H53C H 0.291594 0.365971 0.235053 0.074 Uiso 1 1 calc R U . . .
C54 C 0.18693(9) 0.37062(8) 0.2874(3) 0.0322(9) Uani 1 1 d . . . . .
H54A H 0.195430 0.360048 0.228654 0.039 Uiso 1 1 calc R U . . .
H54B H 0.170014 0.382495 0.261725 0.039 Uiso 1 1 calc R U . . .
C55 C 0.17444(11) 0.34956(10) 0.3642(4) 0.0500(13) Uani 1 1 d . . . . .
H55A H 0.157400 0.339178 0.333759 0.075 Uiso 1 1 calc R U . . .
H55B H 0.167385 0.359738 0.425043 0.075 Uiso 1 1 calc R U . . .
H55C H 0.190459 0.336144 0.383605 0.075 Uiso 1 1 calc R U . . .
C56 C 0.23048(8) 0.60269(7) 0.3949(3) 0.0193(7) Uani 1 1 d . . . . .
C57 C 0.20781(8) 0.61687(7) 0.3426(3) 0.0235(8) Uani 1 1 d . . . . .
H57 H 0.192952 0.606448 0.305693 0.028 Uiso 1 1 calc R U . . .
C58 C 0.20667(8) 0.64631(7) 0.3439(3) 0.0251(8) Uani 1 1 d . . . . .
H58 H 0.191040 0.655802 0.307344 0.030 Uiso 1 1 calc R U . . .
C59 C 0.22810(8) 0.66224(7) 0.3980(3) 0.0258(8) Uani 1 1 d . . . . .
C60 C 0.24987(8) 0.64742(7) 0.4544(3) 0.0231(8) Uani 1 1 d . . . . .
H60 H 0.264008 0.657659 0.495082 0.028 Uiso 1 1 calc R U . . .
C61 C 0.25119(8) 0.61827(7) 0.4522(3) 0.0205(7) Uani 1 1 d . . . . .
H61 H 0.266440 0.608667 0.490228 0.025 Uiso 1 1 calc R U . . .
C62 C 0.22902(9) 0.69463(8) 0.3970(4) 0.0345(10) Uani 1 1 d . . . . .
C63 C 0.20496(12) 0.70758(10) 0.3301(6) 0.0687(19) Uani 1 1 d . . . . .
H63A H 0.207981 0.701341 0.259418 0.103 Uiso 1 1 calc R U . . .
H63B H 0.206369 0.728309 0.333476 0.103 Uiso 1 1 calc R U . . .
H63C H 0.184835 0.701521 0.353696 0.103 Uiso 1 1 calc R U . . .
C64 C 0.22222(12) 0.70556(9) 0.5069(5) 0.0646(15) Uani 1 1 d . . . . .
H64A H 0.203679 0.696510 0.532562 0.097 Uiso 1 1 calc R U . . .
H64B H 0.219397 0.726182 0.505296 0.097 Uiso 1 1 calc R U . . .
H64C H 0.239303 0.700870 0.551828 0.097 Uiso 1 1 calc R U . . .
C65 C 0.26050(10) 0.70462(9) 0.3679(5) 0.0545(15) Uani 1 1 d . . . . .
H65A H 0.275202 0.697980 0.418818 0.082 Uiso 1 1 calc R U . . .
H65B H 0.260825 0.725399 0.365301 0.082 Uiso 1 1 calc R U . . .
H65C H 0.265891 0.696958 0.300748 0.082 Uiso 1 1 calc R U . . .
C66 C 0.28143(9) 0.48440(9) 0.6366(3) 0.0303(9) Uani 1 1 d . . . . .
C67 C 0.25075(10) 0.49132(10) 0.6345(3) 0.0338(9) Uani 1 1 d . . . . .
H67 H 0.235933 0.476647 0.634569 0.041 Uiso 1 1 calc R U . . .
C68 C 0.24162(11) 0.51921(11) 0.6324(3) 0.0431(12) Uani 1 1 d . . . . .
H68 H 0.220568 0.523719 0.632910 0.052 Uiso 1 1 calc R U . . .
C69 C 0.26311(11) 0.54085(10) 0.6297(3) 0.0408(11) Uani 1 1 d . . . . .
H69 H 0.256788 0.560103 0.626678 0.049 Uiso 1 1 calc R U . . .
C70 C 0.29349(11) 0.53424(10) 0.6312(3) 0.0382(10) Uani 1 1 d . . . . .
H70 H 0.308138 0.549043 0.629881 0.046 Uiso 1 1 calc R U . . .
C71 C 0.30318(9) 0.50591(10) 0.6349(3) 0.0342(9) Uani 1 1 d . . . . .
H71 H 0.324237 0.501448 0.636142 0.041 Uiso 1 1 calc R U . . .
C72 C 0.31891(11) 0.44817(10) 0.6630(3) 0.0445(12) Uani 1 1 d . . . . .
H72A H 0.332709 0.457069 0.613806 0.067 Uiso 1 1 calc R U . . .
H72B H 0.320912 0.427491 0.658886 0.067 Uiso 1 1 calc R U . . .
H72C H 0.324085 0.454503 0.732160 0.067 Uiso 1 1 calc R U . . .


_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 1.874(2) . ?
Sb1 F2 1.869(2) . ?
Sb1 F3 1.871(2) . ?
Sb1 F4 1.871(2) . ?
Sb1 F5 1.868(3) . ?
Sb1 F6 1.881(3) . ?
O1 C66 1.363(5) . ?
O1 C72 1.441(5) . ?
N1 C1 1.383(4) . ?
N1 C7 1.397(4) . ?
N1 C10 1.381(4) . ?
N2 C2 1.420(4) . ?
N2 C11 1.396(4) . ?
N2 C14 1.415(4) . ?
N3 C3 1.409(4) . ?
N3 C15 1.412(4) . ?
N3 C18 1.402(4) . ?
N4 C4 1.385(4) . ?
N4 C19 1.374(4) . ?
N4 C22 1.386(4) . ?
N5 C5 1.382(4) . ?
N5 C23 1.388(4) . ?
N5 C26 1.393(4) . ?
N6 C6 1.377(4) . ?
N6 C27 1.403(4) . ?
N6 C30 1.397(4) . ?
C1 C2 1.413(4) . ?
C1 C6 1.357(5) . ?
C2 C3 1.412(4) . ?
C3 C4 1.399(4) . ?
C4 C5 1.381(4) . ?
C5 C6 1.367(5) . ?
C7 C8 1.397(5) . ?
C7 C30 1.446(5) . ?
C8 C9 1.422(5) . ?
C8 C32 1.509(5) . ?
C9 C10 1.410(5) . ?
C9 C34 1.491(5) . ?
C10 C11 1.440(5) . ?
C11 C12 1.403(5) . ?
C12 C13 1.383(5) . ?
C12 C36 1.499(5) . ?
C13 C14 1.441(5) . ?
C13 C38 1.505(5) . ?
C14 C31 1.397(5) . ?
C15 C16 1.423(5) . ?
C15 C31 1.400(5) . ?
C16 C17 1.397(5) . ?
C16 C40 1.511(5) . ?
C17 C18 1.407(5) . ?
C17 C42 1.492(5) . ?
C18 C19 1.434(5) . ?
C19 C20 1.396(5) . ?
C20 C21 1.422(5) . ?
C20 C44 1.496(5) . ?
C21 C22 1.392(5) . ?
C21 C46 1.505(5) . ?
C22 C23 1.455(5) . ?
C23 C24 1.397(5) . ?
C24 C25 1.437(5) . ?
C24 C48 1.494(5) . ?
C25 C26 1.371(5) . ?
C25 C50 1.512(5) . ?
C26 C27 1.462(5) . ?
C27 C28 1.379(5) . ?
C28 C29 1.428(5) . ?
C28 C52 1.506(5) . ?
C29 C30 1.396(5) . ?
C29 C54 1.499(5) . ?
C31 C56 1.494(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.537(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.532(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.533(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.532(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.527(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.534(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.534(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.528(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.525(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.525(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.543(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.516(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.382(5) . ?
C56 C61 1.390(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.388(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.398(5) . ?
C59 C60 1.397(5) . ?
C59 C62 1.527(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.376(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.504(6) . ?
C62 C64 1.557(8) . ?
C62 C65 1.511(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.389(6) . ?
C66 C71 1.394(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.375(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.391(7) . ?
C69 H69 0.9500 . ?
C69 C70 1.372(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.402(6) . ?
C71 H71 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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
F1 Sb1 F6 89.91(12) . . ?
F2 Sb1 F1 90.10(12) . . ?
F2 Sb1 F3 90.43(13) . . ?
F2 Sb1 F4 179.05(13) . . ?
F2 Sb1 F6 89.51(12) . . ?
F3 Sb1 F1 179.45(13) . . ?
F3 Sb1 F4 88.88(12) . . ?
F3 Sb1 F6 90.22(13) . . ?
F4 Sb1 F1 90.59(13) . . ?
F4 Sb1 F6 89.84(12) . . ?
F5 Sb1 F1 89.38(13) . . ?
F5 Sb1 F2 90.49(12) . . ?
F5 Sb1 F3 90.49(14) . . ?
F5 Sb1 F4 90.17(11) . . ?
F5 Sb1 F6 179.28(15) . . ?
C66 O1 C72 117.6(3) . . ?
C1 N1 C7 124.7(3) . . ?
C10 N1 C1 123.7(3) . . ?
C10 N1 C7 111.6(3) . . ?
C11 N2 C2 121.6(3) . . ?
C11 N2 C14 108.5(3) . . ?
C14 N2 C2 127.0(3) . . ?
C3 N3 C15 127.9(3) . . ?
C18 N3 C3 122.3(3) . . ?
C18 N3 C15 108.1(3) . . ?
C4 N4 C22 125.7(3) . . ?
C19 N4 C4 122.7(3) . . ?
C19 N4 C22 111.5(3) . . ?
C5 N5 C23 123.9(3) . . ?
C5 N5 C26 123.4(3) . . ?
C23 N5 C26 111.4(3) . . ?
C6 N6 C27 123.3(3) . . ?
C6 N6 C30 122.8(3) . . ?
C30 N6 C27 111.5(3) . . ?
N1 C1 C2 120.8(3) . . ?
C6 C1 N1 116.3(3) . . ?
C6 C1 C2 123.0(3) . . ?
C1 C2 N2 115.7(3) . . ?
C3 C2 N2 127.1(3) . . ?
C3 C2 C1 117.0(3) . . ?
N3 C3 C2 126.3(3) . . ?
C4 C3 N3 114.8(3) . . ?
C4 C3 C2 118.6(3) . . ?
N4 C4 C3 122.4(3) . . ?
C5 C4 N4 115.5(3) . . ?
C5 C4 C3 122.0(3) . . ?
C4 C5 N5 120.6(3) . . ?
C6 C5 N5 119.9(3) . . ?
C6 C5 C4 119.5(3) . . ?
C1 C6 N6 121.3(3) . . ?
C1 C6 C5 119.9(3) . . ?
C5 C6 N6 118.7(3) . . ?
N1 C7 C30 117.3(3) . . ?
C8 C7 N1 105.4(3) . . ?
C8 C7 C30 137.3(3) . . ?
C7 C8 C9 109.3(3) . . ?
C7 C8 C32 126.9(4) . . ?
C9 C8 C32 123.8(3) . . ?
C8 C9 C34 123.1(3) . . ?
C10 C9 C8 107.1(3) . . ?
C10 C9 C34 129.5(3) . . ?
N1 C10 C9 106.5(3) . . ?
N1 C10 C11 115.3(3) . . ?
C9 C10 C11 138.2(3) . . ?
N2 C11 C10 119.3(3) . . ?
N2 C11 C12 108.5(3) . . ?
C12 C11 C10 132.2(3) . . ?
C11 C12 C36 127.0(3) . . ?
C13 C12 C11 108.3(3) . . ?
C13 C12 C36 124.5(3) . . ?
C12 C13 C14 108.5(3) . . ?
C12 C13 C38 123.1(3) . . ?
C14 C13 C38 128.1(3) . . ?
N2 C14 C13 105.9(3) . . ?
C31 C14 N2 124.1(3) . . ?
C31 C14 C13 128.9(3) . . ?
N3 C15 C16 106.5(3) . . ?
C31 C15 N3 123.9(3) . . ?
C31 C15 C16 128.3(3) . . ?
C15 C16 C40 127.9(3) . . ?
C17 C16 C15 108.8(3) . . ?
C17 C16 C40 122.5(3) . . ?
C16 C17 C18 107.5(3) . . ?
C16 C17 C42 124.6(3) . . ?
C18 C17 C42 127.6(3) . . ?
N3 C18 C17 108.4(3) . . ?
N3 C18 C19 119.1(3) . . ?
C17 C18 C19 132.5(3) . . ?
N4 C19 C18 115.7(3) . . ?
N4 C19 C20 107.0(3) . . ?
C20 C19 C18 137.3(3) . . ?
C19 C20 C21 106.9(3) . . ?
C19 C20 C44 128.2(3) . . ?
C21 C20 C44 124.2(3) . . ?
C20 C21 C46 123.1(3) . . ?
C22 C21 C20 109.1(3) . . ?
C22 C21 C46 127.9(3) . . ?
N4 C22 C21 105.5(3) . . ?
N4 C22 C23 117.3(3) . . ?
C21 C22 C23 137.2(3) . . ?
N5 C23 C22 115.2(3) . . ?
N5 C23 C24 106.0(3) . . ?
C24 C23 C22 138.9(3) . . ?
C23 C24 C25 107.6(3) . . ?
C23 C24 C48 129.1(3) . . ?
C25 C24 C48 123.3(3) . . ?
C24 C25 C50 123.6(3) . . ?
C26 C25 C24 108.6(3) . . ?
C26 C25 C50 127.6(3) . . ?
N5 C26 C27 115.3(3) . . ?
C25 C26 N5 106.4(3) . . ?
C25 C26 C27 138.3(3) . . ?
N6 C27 C26 116.4(3) . . ?
C28 C27 N6 106.0(3) . . ?
C28 C27 C26 137.4(3) . . ?
C27 C28 C29 108.6(3) . . ?
C27 C28 C52 127.1(4) . . ?
C29 C28 C52 124.2(3) . . ?
C28 C29 C54 123.2(3) . . ?
C30 C29 C28 108.6(3) . . ?
C30 C29 C54 128.0(4) . . ?
N6 C30 C7 114.9(3) . . ?
C29 C30 N6 105.3(3) . . ?
C29 C30 C7 139.8(3) . . ?
C14 C31 C15 128.4(3) . . ?
C14 C31 C56 118.3(3) . . ?
C15 C31 C56 113.3(3) . . ?
C8 C32 H32A 108.9 . . ?
C8 C32 H32B 108.9 . . ?
C8 C32 C33 113.4(3) . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C9 C34 H34A 109.2 . . ?
C9 C34 H34B 109.2 . . ?
C9 C34 C35 112.0(3) . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
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 . . ?
C12 C36 H36A 108.9 . . ?
C12 C36 H36B 108.9 . . ?
C12 C36 C37 113.5(3) . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C13 C38 H38A 109.3 . . ?
C13 C38 H38B 109.3 . . ?
C13 C38 C39 111.4(3) . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C16 C40 H40A 109.5 . . ?
C16 C40 H40B 109.5 . . ?
C16 C40 C41 110.5(3) . . ?
H40A C40 H40B 108.1 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C17 C42 H42A 109.0 . . ?
C17 C42 H42B 109.0 . . ?
C17 C42 C43 113.1(3) . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C20 C44 H44A 109.4 . . ?
C20 C44 H44B 109.4 . . ?
C20 C44 C45 111.3(3) . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C21 C46 H46A 109.1 . . ?
C21 C46 H46B 109.1 . . ?
C21 C46 C47 112.3(3) . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C24 C48 H48A 109.3 . . ?
C24 C48 H48B 109.3 . . ?
C24 C48 C49 111.6(3) . . ?
H48A C48 H48B 108.0 . . ?
C49 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C25 C50 H50A 109.2 . . ?
C25 C50 H50B 109.2 . . ?
C25 C50 C51 111.9(3) . . ?
H50A C50 H50B 107.9 . . ?
C51 C50 H50A 109.2 . . ?
C51 C50 H50B 109.2 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C28 C52 H52A 109.1 . . ?
C28 C52 H52B 109.1 . . ?
C28 C52 C53 112.5(3) . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C29 C54 H54A 108.9 . . ?
C29 C54 H54B 108.9 . . ?
C29 C54 C55 113.5(4) . . ?
H54A C54 H54B 107.7 . . ?
C55 C54 H54A 108.9 . . ?
C55 C54 H54B 108.9 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C31 122.6(3) . . ?
C57 C56 C61 119.0(3) . . ?
C61 C56 C31 118.2(3) . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.2(3) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 119.4 . . ?
C57 C58 C59 121.2(3) . . ?
C59 C58 H58 119.4 . . ?
C58 C59 C62 123.4(3) . . ?
C60 C59 C58 117.5(3) . . ?
C60 C59 C62 119.1(3) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.1(3) . . ?
C61 C60 H60 119.4 . . ?
C56 C61 H61 119.6 . . ?
C60 C61 C56 120.8(3) . . ?
C60 C61 H61 119.6 . . ?
C59 C62 C64 108.5(4) . . ?
C63 C62 C59 113.1(4) . . ?
C63 C62 C64 105.6(4) . . ?
C63 C62 C65 111.8(4) . . ?
C65 C62 C59 109.7(3) . . ?
C65 C62 C64 107.8(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O1 C66 C67 115.9(4) . . ?
O1 C66 C71 124.3(4) . . ?
C67 C66 C71 119.7(4) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 C66 120.6(4) . . ?
C68 C67 H67 119.7 . . ?
C67 C68 H68 119.9 . . ?
C67 C68 C69 120.2(4) . . ?
C69 C68 H68 119.9 . . ?
C68 C69 H69 120.2 . . ?
C70 C69 C68 119.7(4) . . ?
C70 C69 H69 120.2 . . ?
C69 C70 H70 119.6 . . ?
C69 C70 C71 120.8(4) . . ?
C71 C70 H70 119.6 . . ?
C66 C71 C70 119.0(4) . . ?
C66 C71 H71 120.5 . . ?
C70 C71 H71 120.5 . . ?
O1 C72 H72A 109.5 . . ?
O1 C72 H72B 109.5 . . ?
O1 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 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
O1 C66 C67 C68 179.1(4) . . . . ?
O1 C66 C71 C70 179.9(4) . . . . ?
N1 C1 C2 N2 8.9(5) . . . . ?
N1 C1 C2 C3 -176.4(3) . . . . ?
N1 C1 C6 N6 2.0(5) . . . . ?
N1 C1 C6 C5 177.8(3) . . . . ?
N1 C7 C8 C9 0.3(4) . . . . ?
N1 C7 C8 C32 -178.2(4) . . . . ?
N1 C7 C30 N6 10.9(5) . . . . ?
N1 C7 C30 C29 -170.1(4) . . . . ?
N1 C10 C11 N2 19.1(5) . . . . ?
N1 C10 C11 C12 -158.2(4) . . . . ?
N2 C2 C3 N3 -15.2(5) . . . . ?
N2 C2 C3 C4 171.9(3) . . . . ?
N2 C11 C12 C13 0.7(4) . . . . ?
N2 C11 C12 C36 -174.5(3) . . . . ?
N2 C14 C31 C15 -18.0(6) . . . . ?
N2 C14 C31 C56 164.1(3) . . . . ?
N3 C3 C4 N4 7.3(5) . . . . ?
N3 C3 C4 C5 -173.4(3) . . . . ?
N3 C15 C16 C17 -6.6(4) . . . . ?
N3 C15 C16 C40 163.3(3) . . . . ?
N3 C15 C31 C14 -25.0(5) . . . . ?
N3 C15 C31 C56 153.1(3) . . . . ?
N3 C18 C19 N4 18.3(4) . . . . ?
N3 C18 C19 C20 -162.7(4) . . . . ?
N4 C4 C5 N5 0.4(5) . . . . ?
N4 C4 C5 C6 -179.5(3) . . . . ?
N4 C19 C20 C21 2.6(4) . . . . ?
N4 C19 C20 C44 -168.4(4) . . . . ?
N4 C22 C23 N5 5.2(4) . . . . ?
N4 C22 C23 C24 -174.2(4) . . . . ?
N5 C5 C6 N6 -4.6(5) . . . . ?
N5 C5 C6 C1 179.4(3) . . . . ?
N5 C23 C24 C25 0.9(4) . . . . ?
N5 C23 C24 C48 -178.2(4) . . . . ?
N5 C26 C27 N6 -20.3(4) . . . . ?
N5 C26 C27 C28 154.1(4) . . . . ?
N6 C27 C28 C29 -0.2(4) . . . . ?
N6 C27 C28 C52 176.8(4) . . . . ?
C1 N1 C7 C8 -177.6(3) . . . . ?
C1 N1 C7 C30 3.5(5) . . . . ?
C1 N1 C10 C9 176.4(3) . . . . ?
C1 N1 C10 C11 -4.1(5) . . . . ?
C1 C2 C3 N3 170.7(3) . . . . ?
C1 C2 C3 C4 -2.1(5) . . . . ?
C2 N2 C11 C10 -20.9(5) . . . . ?
C2 N2 C11 C12 157.1(3) . . . . ?
C2 N2 C14 C13 -153.9(3) . . . . ?
C2 N2 C14 C31 36.9(5) . . . . ?
C2 C1 C6 N6 -177.1(3) . . . . ?
C2 C1 C6 C5 -1.3(5) . . . . ?
C2 C3 C4 N4 -179.0(3) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C3 N3 C15 C16 -157.0(3) . . . . ?
C3 N3 C15 C31 35.4(5) . . . . ?
C3 N3 C18 C17 158.9(3) . . . . ?
C3 N3 C18 C19 -18.3(5) . . . . ?
C3 C4 C5 N5 -179.0(3) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C4 N4 C19 C18 -6.5(5) . . . . ?
C4 N4 C19 C20 174.3(3) . . . . ?
C4 N4 C22 C21 -175.2(3) . . . . ?
C4 N4 C22 C23 6.4(5) . . . . ?
C4 C5 C6 N6 175.2(3) . . . . ?
C4 C5 C6 C1 -0.7(5) . . . . ?
C5 N5 C23 C22 -14.2(5) . . . . ?
C5 N5 C23 C24 165.4(3) . . . . ?
C5 N5 C26 C25 -165.3(3) . . . . ?
C5 N5 C26 C27 15.4(5) . . . . ?
C6 N6 C27 C26 14.5(5) . . . . ?
C6 N6 C27 C28 -161.6(3) . . . . ?
C6 N6 C30 C7 -19.5(5) . . . . ?
C6 N6 C30 C29 161.2(3) . . . . ?
C6 C1 C2 N2 -172.1(3) . . . . ?
C6 C1 C2 C3 2.7(5) . . . . ?
C7 N1 C1 C2 168.8(3) . . . . ?
C7 N1 C1 C6 -10.3(5) . . . . ?
C7 N1 C10 C9 -2.7(4) . . . . ?
C7 N1 C10 C11 176.8(3) . . . . ?
C7 C8 C9 C10 -1.9(4) . . . . ?
C7 C8 C9 C34 172.3(4) . . . . ?
C7 C8 C32 C33 -100.6(5) . . . . ?
C8 C7 C30 N6 -167.5(4) . . . . ?
C8 C7 C30 C29 11.4(8) . . . . ?
C8 C9 C10 N1 2.8(4) . . . . ?
C8 C9 C10 C11 -176.5(4) . . . . ?
C8 C9 C34 C35 -109.8(4) . . . . ?
C9 C8 C32 C33 81.1(5) . . . . ?
C9 C10 C11 N2 -161.6(4) . . . . ?
C9 C10 C11 C12 21.0(7) . . . . ?
C10 N1 C1 C2 -10.1(5) . . . . ?
C10 N1 C1 C6 170.8(3) . . . . ?
C10 N1 C7 C8 1.5(4) . . . . ?
C10 N1 C7 C30 -177.4(3) . . . . ?
C10 C9 C34 C35 63.1(6) . . . . ?
C10 C11 C12 C13 178.3(4) . . . . ?
C10 C11 C12 C36 3.0(7) . . . . ?
C11 N2 C2 C1 6.4(4) . . . . ?
C11 N2 C2 C3 -167.7(3) . . . . ?
C11 N2 C14 C13 6.5(4) . . . . ?
C11 N2 C14 C31 -162.7(3) . . . . ?
C11 C12 C13 C14 3.4(4) . . . . ?
C11 C12 C13 C38 -170.4(3) . . . . ?
C11 C12 C36 C37 63.7(5) . . . . ?
C12 C13 C14 N2 -6.1(4) . . . . ?
C12 C13 C14 C31 162.4(3) . . . . ?
C12 C13 C38 C39 70.2(5) . . . . ?
C13 C12 C36 C37 -110.8(4) . . . . ?
C13 C14 C31 C15 175.4(3) . . . . ?
C13 C14 C31 C56 -2.6(5) . . . . ?
C14 N2 C2 C1 164.5(3) . . . . ?
C14 N2 C2 C3 -9.6(5) . . . . ?
C14 N2 C11 C10 177.5(3) . . . . ?
C14 N2 C11 C12 -4.6(4) . . . . ?
C14 C13 C38 C39 -102.3(4) . . . . ?
C14 C31 C56 C57 -64.5(5) . . . . ?
C14 C31 C56 C61 120.1(4) . . . . ?
C15 N3 C3 C2 -4.0(5) . . . . ?
C15 N3 C3 C4 169.1(3) . . . . ?
C15 N3 C18 C17 -7.8(4) . . . . ?
C15 N3 C18 C19 175.0(3) . . . . ?
C15 C16 C17 C18 1.9(4) . . . . ?
C15 C16 C17 C42 177.2(3) . . . . ?
C15 C16 C40 C41 -93.9(4) . . . . ?
C15 C31 C56 C57 117.2(4) . . . . ?
C15 C31 C56 C61 -58.1(4) . . . . ?
C16 C15 C31 C14 170.2(3) . . . . ?
C16 C15 C31 C56 -11.8(5) . . . . ?
C16 C17 C18 N3 3.7(4) . . . . ?
C16 C17 C18 C19 -179.7(3) . . . . ?
C16 C17 C42 C43 -113.9(4) . . . . ?
C17 C16 C40 C41 74.7(4) . . . . ?
C17 C18 C19 N4 -158.1(3) . . . . ?
C17 C18 C19 C20 20.9(7) . . . . ?
C18 N3 C3 C2 -167.9(3) . . . . ?
C18 N3 C3 C4 5.1(4) . . . . ?
C18 N3 C15 C16 8.8(3) . . . . ?
C18 N3 C15 C31 -158.8(3) . . . . ?
C18 C17 C42 C43 60.4(5) . . . . ?
C18 C19 C20 C21 -176.4(4) . . . . ?
C18 C19 C20 C44 12.5(7) . . . . ?
C19 N4 C4 C3 -6.6(5) . . . . ?
C19 N4 C4 C5 174.0(3) . . . . ?
C19 N4 C22 C21 1.7(4) . . . . ?
C19 N4 C22 C23 -176.6(3) . . . . ?
C19 C20 C21 C22 -1.6(4) . . . . ?
C19 C20 C21 C46 178.1(3) . . . . ?
C19 C20 C44 C45 56.3(5) . . . . ?
C20 C21 C22 N4 0.0(4) . . . . ?
C20 C21 C22 C23 177.8(4) . . . . ?
C20 C21 C46 C47 86.0(4) . . . . ?
C21 C20 C44 C45 -113.4(4) . . . . ?
C21 C22 C23 N5 -172.5(4) . . . . ?
C21 C22 C23 C24 8.1(8) . . . . ?
C22 N4 C4 C3 170.0(3) . . . . ?
C22 N4 C4 C5 -9.4(5) . . . . ?
C22 N4 C19 C18 176.5(3) . . . . ?
C22 N4 C19 C20 -2.8(4) . . . . ?
C22 C21 C46 C47 -94.3(5) . . . . ?
C22 C23 C24 C25 -179.7(4) . . . . ?
C22 C23 C24 C48 1.2(7) . . . . ?
C23 N5 C5 C4 11.7(5) . . . . ?
C23 N5 C5 C6 -168.4(3) . . . . ?
C23 N5 C26 C25 1.9(4) . . . . ?
C23 N5 C26 C27 -177.4(3) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C23 C24 C25 C50 -175.5(3) . . . . ?
C23 C24 C48 C49 -95.3(5) . . . . ?
C24 C25 C26 N5 -1.3(4) . . . . ?
C24 C25 C26 C27 177.8(4) . . . . ?
C24 C25 C50 C51 102.6(4) . . . . ?
C25 C24 C48 C49 85.7(4) . . . . ?
C25 C26 C27 N6 160.7(4) . . . . ?
C25 C26 C27 C28 -24.9(8) . . . . ?
C26 N5 C5 C4 177.4(3) . . . . ?
C26 N5 C5 C6 -2.8(5) . . . . ?
C26 N5 C23 C22 178.7(3) . . . . ?
C26 N5 C23 C24 -1.8(4) . . . . ?
C26 C25 C50 C51 -72.2(5) . . . . ?
C26 C27 C28 C29 -175.0(4) . . . . ?
C26 C27 C28 C52 2.0(7) . . . . ?
C27 N6 C6 C1 174.1(3) . . . . ?
C27 N6 C6 C5 -1.8(5) . . . . ?
C27 N6 C30 C7 177.8(3) . . . . ?
C27 N6 C30 C29 -1.5(4) . . . . ?
C27 C28 C29 C30 -0.8(4) . . . . ?
C27 C28 C29 C54 175.1(4) . . . . ?
C27 C28 C52 C53 -64.8(5) . . . . ?
C28 C29 C30 N6 1.4(4) . . . . ?
C28 C29 C30 C7 -177.7(4) . . . . ?
C28 C29 C54 C55 80.1(5) . . . . ?
C29 C28 C52 C53 111.7(4) . . . . ?
C30 N6 C6 C1 13.4(5) . . . . ?
C30 N6 C6 C5 -162.5(3) . . . . ?
C30 N6 C27 C26 177.2(3) . . . . ?
C30 N6 C27 C28 1.1(4) . . . . ?
C30 C7 C8 C9 178.9(4) . . . . ?
C30 C7 C8 C32 0.4(7) . . . . ?
C30 C29 C54 C55 -104.9(5) . . . . ?
C31 C15 C16 C17 160.3(3) . . . . ?
C31 C15 C16 C40 -29.8(6) . . . . ?
C31 C56 C57 C58 -172.5(3) . . . . ?
C31 C56 C61 C60 173.4(3) . . . . ?
C32 C8 C9 C10 176.7(4) . . . . ?
C32 C8 C9 C34 -9.1(6) . . . . ?
C34 C9 C10 N1 -171.0(4) . . . . ?
C34 C9 C10 C11 9.7(7) . . . . ?
C36 C12 C13 C14 178.8(3) . . . . ?
C36 C12 C13 C38 5.0(6) . . . . ?
C38 C13 C14 N2 167.3(3) . . . . ?
C38 C13 C14 C31 -24.2(6) . . . . ?
C40 C16 C17 C18 -168.7(3) . . . . ?
C40 C16 C17 C42 6.6(5) . . . . ?
C42 C17 C18 N3 -171.4(3) . . . . ?
C42 C17 C18 C19 5.2(6) . . . . ?
C44 C20 C21 C22 169.9(4) . . . . ?
C44 C20 C21 C46 -10.4(6) . . . . ?
C46 C21 C22 N4 -179.8(4) . . . . ?
C46 C21 C22 C23 -1.9(7) . . . . ?
C48 C24 C25 C26 179.4(3) . . . . ?
C48 C24 C25 C50 3.7(6) . . . . ?
C50 C25 C26 N5 174.2(3) . . . . ?
C50 C25 C26 C27 -6.7(7) . . . . ?
C52 C28 C29 C30 -177.9(4) . . . . ?
C52 C28 C29 C54 -2.0(6) . . . . ?
C54 C29 C30 N6 -174.3(4) . . . . ?
C54 C29 C30 C7 6.7(7) . . . . ?
C56 C57 C58 C59 -0.4(6) . . . . ?
C57 C56 C61 C60 -2.1(5) . . . . ?
C57 C58 C59 C60 -2.8(6) . . . . ?
C57 C58 C59 C62 176.3(4) . . . . ?
C58 C59 C60 C61 3.6(6) . . . . ?
C58 C59 C62 C63 -1.3(6) . . . . ?
C58 C59 C62 C64 115.6(5) . . . . ?
C58 C59 C62 C65 -126.8(5) . . . . ?
C59 C60 C61 C56 -1.2(6) . . . . ?
C60 C59 C62 C63 177.9(4) . . . . ?
C60 C59 C62 C64 -65.3(5) . . . . ?
C60 C59 C62 C65 52.3(5) . . . . ?
C61 C56 C57 C58 2.8(6) . . . . ?
C62 C59 C60 C61 -175.6(4) . . . . ?
C66 C67 C68 C69 1.7(6) . . . . ?
C67 C66 C71 C70 0.1(6) . . . . ?
C67 C68 C69 C70 -1.4(6) . . . . ?
C68 C69 C70 C71 0.5(6) . . . . ?
C69 C70 C71 C66 0.2(6) . . . . ?
C71 C66 C67 C68 -1.0(6) . . . . ?
C72 O1 C66 C67 -167.6(3) . . . . ?
C72 O1 C66 C71 12.6(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.170 496.1 108.3 ?
2 0.000 0.500 0.670 496.1 108.3 ?
3 0.250 0.250 0.420 496.1 108.3 ?
4 0.250 0.750 0.920 496.1 108.3 ?
5 0.500 0.000 0.670 496.1 108.3 ?
6 0.500 0.500 0.170 496.1 108.3 ?
7 0.750 0.250 0.920 496.1 108.3 ?
8 0.750 0.750 0.420 496.1 108.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_special_details  ?
_platon_squeeze_void_probe_radius 1.20
_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_takata
_database_code_depnum_ccdc_archive 'CCDC 2232453'
loop_
_audit_author_name
_audit_author_address
'Hidemitsu Uno'
;Ehime University
Japan
;
_audit_update_record             
;
2022-12-23 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H8 O, C63 H70 N7, 2(C H Cl3), 1(F6 Sb)'
_chemical_formula_sum            'C72 H80 Cl6 F6 N7 O Sb'
_chemical_formula_weight         1507.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         C63H70N7
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'
Cl Cl 0.1484 0.1585 '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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.9748(7)
_cell_length_b                   12.9194(4)
_cell_length_c                   34.5124(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.007(4)
_cell_angle_gamma                90
_cell_volume                     6991.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27089
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.7230
_cell_measurement_theta_min      1.9210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1171
_diffrn_reflns_av_unetI/netI     0.1180
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            132811
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.256
_diffrn_reflns_theta_min         1.687
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   36.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50   36.00    --  -20.00  45.00  90.00  360
  3  ω   -110.00  70.00   0.50   36.00    --  -20.00  45.00 180.00  360
  4  ω   -110.00  70.00   0.50   36.00    --  -20.00  45.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0022611000
_diffrn_orient_matrix_UB_12      -0.0508508000
_diffrn_orient_matrix_UB_13      -0.0078887000
_diffrn_orient_matrix_UB_21      -0.0450956000
_diffrn_orient_matrix_UB_22      0.0012243000
_diffrn_orient_matrix_UB_23      -0.0023959000
_diffrn_orient_matrix_UB_31      -0.0029268000
_diffrn_orient_matrix_UB_32      0.0206777000
_diffrn_orient_matrix_UB_33      -0.0192428000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rigaku VariMax 1.2kw Rotating Anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9236
_reflns_number_total             21689
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2019/2 (Sheldrick, 2015)'
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1305
_refine_ls_number_reflns         21689
_refine_ls_number_restraints     2052
_refine_ls_R_factor_all          0.2501
_refine_ls_R_factor_gt           0.1194
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1130P)²+17.1910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2699
_refine_ls_wR_factor_ref         0.3281
_refine_special_details          
;
  Large voids were found near special positions. About fifty electrons were 
 suggested to exist in the void per asymmetric unit by the stand-alone Platon
 SQUEEZE program. However, the Platon SQUEEZE program did not properly run on
 the Olex2 platform only in this analysis. I could not solve this problem.
 I put forcibly one chloroform molecule as a triply disordered form. Therefore, thermal factors of
 the chlorine and carbon atoms in the chloroform molecules would be very large.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C56, C56A}
3. Restrained distances
 Cl1-C71 = Cl2-C71 = Cl3-C71 = Cl1A-C71A = Cl2A-C71A = Cl3A-C71A = Cl4-C72 =
 Cl5-C72 = Cl6-C72 = Cl4A-C72A = Cl5A-C72A = Cl6A-C72A = Cl4B-C72B = Cl5B-C72B =
  Cl6B-C72B = Cl1B-C71B = Cl2B-C71B = Cl3B-C71B
 1.78 with sigma of 0.02
 C13-C38 = C13A-C38A = C16-C40 = C16A-C40A = C17-C42 = C17-C42A
 1.5 with sigma of 0.02
 C42-C43 = C42A-C43A = C40-C41 = C40A-C41A = C38-C39 = C38A-C39A
 1.54 with sigma of 0.02
 Cl1-Cl2 = Cl2-Cl3 = Cl3-Cl1 = Cl1A-Cl2A = Cl2A-Cl3A = Cl3A-Cl1A = Cl4-Cl5 =
 Cl5-Cl6 = Cl6-Cl4 = Cl4A-Cl5A = Cl5A-Cl6A = Cl6A-Cl4A = Cl4B-Cl5B = Cl5B-Cl6B =
  Cl6B-Cl4B = Cl1B-Cl2B = Cl2B-Cl3B = Cl3B-Cl1B
 2.88 with sigma of 0.04
 C13-C39 = C13A-C39A = C16-C41 = C16A-C41A = C17-C43 = C17A-C43A
 2.45 with sigma of 0.04
 C31-C56 \\sim C31-C56A
 with sigma of 0.02
 C56-C57 \\sim C56-C61 \\sim C56A-C57A \\sim C56A-C61A
 with sigma of 0.02
 C57-C58 \\sim C60-C61 \\sim C57A-C58A \\sim C60A-C61A
 with sigma of 0.02
 C58-C59 \\sim C59-C60 \\sim C58A-C59A \\sim C59A-C60A
 with sigma of 0.02
 C59-N7 \\sim C59A-N7A
 with sigma of 0.02
 N7-C62 \\sim N7-C63 \\sim N7A-C62A \\sim N7A-C63A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18 \\sim C15-C16 \\sim C15A-C16A \\sim C14-C13 \\sim
C14A-C13A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A \\sim C12-C13 \\sim C12-C13A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 N2-C14 \\sim N2-C14A \\sim N3-C15 \\sim N3-C15A
 with sigma of 0.02
4. Rigid bond restraints
 Cl1, Cl2, Cl3, C71, C71, Cl1A, Cl2A, Cl3A, C71A, C71A, Cl4A, Cl4A, Cl5A, Cl5A,
  Cl6A, Cl6A, C72A, Cl4, Cl4, Cl5, Cl5, Cl6, Cl6, C72, Cl4B, Cl5B, Cl6B, C72B,
 Cl1B, Cl2B, Cl3B, C71B
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 N7, C56, C57, C58, C59, C60, C61, C62, C63, N7A, C56A, C57A, C58A, C59A, C60A,
  C61A, C62A, C63A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C13, C14, C15, C16, C17, C40, C41, C42, C43, C13A, C14A, C15A, C16A, C17A,
 C38A, C39A, C40A, C41A, C42A, C43A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Sb1, F1, F2, F3, F4, F5, F6, Sb1A, F1A, F2A, F3A, F4A, F5A, F6A, Sb1B, F1B,
 F2B, F3B, F4B, F5B, F6B
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim Cl3 \\sim C71 \\sim C71 \\sim Cl1A \\sim Cl2A \\sim Cl3A
\\sim C71A \\sim C71A \\sim Cl4A \\sim Cl4A \\sim Cl5A \\sim Cl5A \\sim Cl6A
\\sim Cl6A \\sim C72A \\sim Cl4 \\sim Cl4 \\sim Cl5 \\sim Cl5 \\sim Cl6 \\sim
Cl6 \\sim C72 \\sim Cl4B \\sim Cl5B \\sim Cl6B \\sim C72B \\sim Cl1B \\sim Cl2B
\\sim Cl3B \\sim C71B: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
N7 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim
C63 \\sim N7A \\sim C56A \\sim C57A \\sim C58A \\sim C59A \\sim C60A \\sim C61A
\\sim C62A \\sim C63A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C40 \\sim C41 \\sim C42 \\sim
C43 \\sim C13A \\sim C14A \\sim C15A \\sim C16A \\sim C17A \\sim C38A \\sim
C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Sb1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim Sb1A \\sim F1A
\\sim F2A \\sim F3A \\sim F4A \\sim F5A \\sim F6A \\sim Sb1B \\sim F1B \\sim
F2B \\sim F3B \\sim F4B \\sim F5B \\sim F6B: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(Cl1A) \\sim Ueq, Uanis(Cl2A) \\sim Ueq,
Uanis(Cl3A) \\sim Ueq, Uanis(C71A) \\sim Ueq, Uanis(C71A) \\sim Ueq,
Uanis(Cl4A) \\sim Ueq, Uanis(Cl4A) \\sim Ueq, Uanis(Cl5A) \\sim Ueq,
Uanis(Cl5A) \\sim Ueq, Uanis(Cl6A) \\sim Ueq, Uanis(Cl6A) \\sim Ueq,
Uanis(C72A) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(Cl5)
\\sim Ueq, Uanis(Cl5) \\sim Ueq, Uanis(Cl6) \\sim Ueq, Uanis(Cl6) \\sim Ueq,
Uanis(C72) \\sim Ueq, Uanis(Cl4B) \\sim Ueq, Uanis(Cl5B) \\sim Ueq, Uanis(Cl6B)
\\sim Ueq, Uanis(C72B) \\sim Ueq, Uanis(Cl1B) \\sim Ueq, Uanis(Cl2B) \\sim Ueq,
Uanis(Cl3B) \\sim Ueq, Uanis(C71B) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(N7) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq,
Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(N7A) \\sim Ueq, Uanis(C56A)
\\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C58A) \\sim Ueq, Uanis(C59A) \\sim Ueq,
Uanis(C60A) \\sim Ueq, Uanis(C61A) \\sim Ueq, Uanis(C62A) \\sim Ueq,
Uanis(C63A) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C13) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C14A)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C40) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C17A) \\sim Ueq,
Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C40A) \\sim Ueq,
Uanis(C41A) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C38A) \\sim Ueq: with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(Sb1) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(Sb1A)
\\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3A) \\sim Ueq,
Uanis(F4A) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(Sb1B)
\\sim Ueq, Uanis(F1B) \\sim Ueq, Uanis(F2B) \\sim Ueq, Uanis(F3B) \\sim Ueq,
Uanis(F4B) \\sim Ueq, Uanis(F5B) \\sim Ueq, Uanis(F6B) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
Uanis(C56) = Uanis(C56A)
6. Same fragment restrains
{Sb1A, F1A, F2A, F3A, F4A, F5A, F6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Sb1, F1, F2, F3, F4, F5, F6}
7. Others
 1*[Sof(Cl4)+Sof(Cl5)+Sof(Cl6)+Sof(C72)+Sof(H72)]+1*[Sof(Cl4A)+Sof(Cl5A)+
 Sof(Cl6A)+Sof(C72A)+Sof(H72A)]+1*[Sof(Cl4B)+Sof(Cl5B)+Sof(Cl6B)+Sof(C72B)+
 Sof(H72B)]=1 with esd of 0.0001
 1*[Sof(Sb1)+Sof(F1)+Sof(F2)+Sof(F3)+Sof(F4)+Sof(F5)+Sof(F6)]+1*[Sof(Sb1A)+
 Sof(F1A)+Sof(F2A)+Sof(F3A)+Sof(F4A)+Sof(F5A)+Sof(F6A)]+1*[Sof(Sb1B)+Sof(F1B)+
 Sof(F2B)+Sof(F3B)+Sof(F4B)+Sof(F5B)+Sof(F6B)]=1 with esd of 0.0001
 1*[Sof(C13)+Sof(C14)+Sof(C15)+Sof(C16)+Sof(C17)+Sof(C38)+Sof(H38A)+Sof(H38B)+
 Sof(C39)+Sof(H39A)+Sof(H39B)+Sof(H39C)+Sof(C40)+Sof(H40A)+Sof(H40B)+Sof(C41)+
 Sof(H41A)+Sof(H41B)+Sof(H41C)+Sof(C42)+Sof(H42A)+Sof(H42B)+Sof(C43)+Sof(H43A)+
 Sof(H43B)+Sof(H43C)+Sof(C13A)+Sof(C14A)+Sof(C15A)+Sof(C16A)+Sof(C17A)+
 Sof(C38A)+Sof(H38C)+Sof(H38D)+Sof(C39A)+Sof(H39D)+Sof(H39E)+Sof(H39F)+
 Sof(C40A)+Sof(H40C)+Sof(H40D)+Sof(C41A)+Sof(H41D)+Sof(H41E)+Sof(H41F)+
 Sof(C42A)+Sof(H42C)+Sof(H42D)+Sof(C43A)+Sof(H43D)+Sof(H43E)+Sof(H43F)+Sof(Cl1)+
 Sof(Cl2)+Sof(Cl3)+Sof(C71)+Sof(H71)]+1*[Sof(Cl1A)+Sof(Cl2A)+Sof(Cl3A)+
 Sof(C71A)+Sof(H71A)]+1*[Sof(Cl1B)+Sof(Cl2B)+Sof(Cl3B)+Sof(C71B)+Sof(H71B)]=1
 with esd of 0.0001
 Sof(Cl4)=Sof(Cl5)=Sof(Cl6)=Sof(C72)=Sof(H72)=FVAR(1)
 Sof(N7A)=Sof(C56A)=Sof(C57A)=Sof(H57A)=Sof(C58A)=Sof(H58A)=Sof(C59A)=
 Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=Sof(C62A)=Sof(H62D)=Sof(H62E)=
 Sof(H62F)=Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=1-FVAR(2)
 Sof(N7)=Sof(C56)=Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58)=Sof(C59)=Sof(C60)=
 Sof(H60)=Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63)=
 Sof(H63A)=Sof(H63B)=Sof(H63C)=FVAR(2)
 Sof(C13A)=Sof(C14A)=Sof(C15A)=Sof(C16A)=Sof(C17A)=Sof(C38A)=Sof(H38C)=
 Sof(H38D)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40C)=
 Sof(H40D)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42A)=Sof(H42C)=
 Sof(H42D)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(3)
 Sof(C13)=Sof(C14)=Sof(C15)=Sof(C16)=Sof(C17)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=
 Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=
 Sof(H43B)=Sof(H43C)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(C71)=Sof(H71)=FVAR(3)
 Sof(Cl4A)=Sof(Cl5A)=Sof(Cl6A)=Sof(C72A)=Sof(H72A)=FVAR(4)
 Sof(Cl4B)=Sof(Cl5B)=Sof(Cl6B)=Sof(C72B)=Sof(H72B)=FVAR(5)
 Sof(Sb1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(6)
 Sof(Sb1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(7)
 Sof(Sb1B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=FVAR(8)
 Sof(Cl1A)=Sof(Cl2A)=Sof(Cl3A)=Sof(C71A)=Sof(H71A)=FVAR(9)
 Sof(Cl1B)=Sof(Cl2B)=Sof(Cl3B)=Sof(C71B)=Sof(H71B)=FVAR(10)
8.a Ternary CH refined with riding coordinates:
 C71(H71), C71A(H71A), C71B(H71B), C72A(H72A), C72(H72), C72B(H72B)
8.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C34(H34A,H34B), C36(H36A,H36B), C44(H44A,H44B), C46(H46A,
 H46B), C48(H48A,H48B), C50(H50A,H50B), C52(H52A,H52B), C54(H54A,H54B),
 C38(H38A,H38B), C40(H40A,H40B), C42(H42A,H42B), C38A(H38C,H38D), C40A(H40C,
 H40D), C42A(H42C,H42D)
8.c Aromatic/amide H refined with riding coordinates:
 C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C57(H57), C58(H58),
 C60(H60), C61(H61), C57A(H57A), C58A(H58A), C60A(H60A), C61A(H61A)
8.d Idealised Me refined with riding coordinates:
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C62A(H62D,H62E,H62F), C63A(H63D,
 H63E,H63F)
8.e Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C37(H37A,H37B,
 H37C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C51(H51A,
 H51B,H51C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C39(H39A,H39B,H39C),
 C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C39A(H39D,H39E,H39F), C41A(H41D,H41E,
 H41F), C43A(H43D,H43E,H43F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O1 O 0.8720(3) 0.8537(4) 0.70418(16) 0.0692(13) Uani 1 1 d . . . . .
C64 C 0.9132(5) 0.8517(5) 0.7420(2) 0.0633(19) Uani 1 1 d . . . . .
C65 C 0.8738(5) 0.8489(4) 0.7748(2) 0.0592(17) Uani 1 1 d . . . . .
H65 H 0.813402 0.848808 0.771457 0.071 Uiso 1 1 calc R U . . .
C66 C 0.9238(6) 0.8462(6) 0.8122(3) 0.082(2) Uani 1 1 d . . . . .
H66 H 0.896543 0.843028 0.834352 0.098 Uiso 1 1 calc R U . . .
C67 C 1.0103(5) 0.8480(5) 0.8185(3) 0.072(2) Uani 1 1 d . . . . .
H67 H 1.043072 0.848372 0.844578 0.086 Uiso 1 1 calc R U . . .
C68 C 1.0498(5) 0.8493(5) 0.7857(3) 0.081(3) Uani 1 1 d . . . . .
H68 H 1.110306 0.848939 0.789559 0.098 Uiso 1 1 calc R U . . .
C69 C 1.0027(5) 0.8510(5) 0.7481(3) 0.0642(19) Uani 1 1 d . . . . .
H69 H 1.030605 0.851736 0.726164 0.077 Uiso 1 1 calc R U . . .
C70 C 0.7817(5) 0.8636(6) 0.6964(2) 0.075(2) Uani 1 1 d . . . . .
H70A H 0.756651 0.804999 0.708211 0.112 Uiso 1 1 calc R U . . .
H70B H 0.760537 0.864136 0.667849 0.112 Uiso 1 1 calc R U . . .
H70C H 0.765794 0.928335 0.707898 0.112 Uiso 1 1 calc R U . . .
N1 N 1.1412(3) 0.6154(3) 0.77695(13) 0.0407(11) Uani 1 1 d . . . . .
N2 N 1.1219(3) 0.6077(4) 0.69610(13) 0.0429(11) Uani 1 1 d D . . . .
N3 N 0.9692(3) 0.5958(4) 0.64734(13) 0.0472(12) Uani 1 1 d D . . . .
N4 N 0.8231(3) 0.5942(4) 0.67654(14) 0.0463(12) Uani 1 1 d . . . . .
N5 N 0.8257(3) 0.5913(4) 0.75404(14) 0.0448(12) Uani 1 1 d . . . . .
N6 N 0.9748(3) 0.5838(3) 0.80969(14) 0.0436(12) Uani 1 1 d . . . . .
C1 C 1.0578(4) 0.6029(4) 0.75473(16) 0.0408(13) Uani 1 1 d . . . . .
C2 C 1.0502(4) 0.6052(4) 0.71324(16) 0.0390(12) Uani 1 1 d . . . . .
C3 C 0.9737(4) 0.6002(4) 0.68780(16) 0.0410(13) Uani 1 1 d . . . . .
C4 C 0.8995(4) 0.5966(4) 0.70221(16) 0.0397(12) Uani 1 1 d . . . . .
C5 C 0.9037(4) 0.5951(4) 0.74218(17) 0.0400(13) Uani 1 1 d . . . . .
C6 C 0.9816(4) 0.5968(4) 0.76952(16) 0.0424(13) Uani 1 1 d . . . . .
C7 C 1.1670(4) 0.6342(4) 0.81759(17) 0.0440(13) Uani 1 1 d . . . . .
C8 C 1.2485(4) 0.6815(4) 0.82319(17) 0.0480(14) Uani 1 1 d . . . . .
C9 C 1.2747(4) 0.6837(4) 0.78732(18) 0.0489(14) Uani 1 1 d . . . . .
C10 C 1.2100(4) 0.6405(4) 0.75879(17) 0.0447(14) Uani 1 1 d . . . . .
C11 C 1.2032(4) 0.6194(4) 0.71738(17) 0.0451(14) Uani 1 1 d . . . . .
C12 C 1.2592(4) 0.6042(6) 0.69105(18) 0.0585(17) Uani 1 1 d D . . . .
C18 C 0.8942(4) 0.5861(5) 0.62037(17) 0.0518(16) Uani 1 1 d D . . . .
C19 C 0.8141(4) 0.5985(5) 0.63526(17) 0.0480(14) Uani 1 1 d . . . . .
C20 C 0.7281(4) 0.6104(5) 0.62055(18) 0.0503(15) Uani 1 1 d . . . . .
C21 C 0.6840(4) 0.6151(5) 0.65337(19) 0.0509(15) Uani 1 1 d . . . . .
C22 C 0.7433(4) 0.6039(4) 0.68755(18) 0.0454(14) Uani 1 1 d . . . . .
C23 C 0.7469(4) 0.6030(5) 0.72988(18) 0.0481(14) Uani 1 1 d . . . . .
C24 C 0.6880(4) 0.6087(5) 0.7560(2) 0.0557(17) Uani 1 1 d . . . . .
C25 C 0.7334(5) 0.6012(5) 0.79496(19) 0.0561(17) Uani 1 1 d . . . . .
C26 C 0.8199(4) 0.5864(4) 0.79382(18) 0.0487(15) Uani 1 1 d . . . . .
C27 C 0.8962(5) 0.5638(5) 0.82060(18) 0.0534(16) Uani 1 1 d . . . . .
C28 C 0.9115(5) 0.5184(5) 0.85837(19) 0.0570(17) Uani 1 1 d . . . . .
C29 C 0.9989(5) 0.5137(5) 0.87139(18) 0.0563(17) Uani 1 1 d . . . . .
C30 C 1.0400(5) 0.5623(5) 0.84231(17) 0.0525(15) Uani 1 1 d . . . . .
C31 C 1.1236(4) 0.5964(5) 0.84691(17) 0.0487(15) Uani 1 1 d D . . . .
C32 C 1.2979(4) 0.7353(5) 0.8594(2) 0.0587(17) Uani 1 1 d . . . . .
H32A H 1.294269 0.693903 0.883144 0.070 Uiso 1 1 calc R U . . .
H32B H 1.358744 0.739960 0.857245 0.070 Uiso 1 1 calc R U . . .
C33 C 1.2639(5) 0.8420(5) 0.8639(2) 0.0618(18) Uani 1 1 d . . . . .
H33A H 1.265254 0.882170 0.839895 0.093 Uiso 1 1 calc R U . . .
H33B H 1.299294 0.876311 0.886563 0.093 Uiso 1 1 calc R U . . .
H33C H 1.205094 0.837205 0.868040 0.093 Uiso 1 1 calc R U . . .
C34 C 1.3536(4) 0.7362(5) 0.7791(2) 0.0571(16) Uani 1 1 d . . . . .
H34A H 1.388657 0.752067 0.802685 0.069 Uiso 1 1 calc R U . . .
H34B H 1.382437 0.690667 0.765853 0.069 Uiso 1 1 calc R U . . .
C35 C 1.3359(5) 0.8328(5) 0.7552(2) 0.070(2) Uani 1 1 d . . . . .
H35A H 1.302712 0.815828 0.729070 0.105 Uiso 1 1 calc R U . . .
H35B H 1.389886 0.865016 0.752341 0.105 Uiso 1 1 calc R U . . .
H35C H 1.303392 0.880939 0.768576 0.105 Uiso 1 1 calc R U . . .
C36 C 1.3540(4) 0.5912(7) 0.7001(2) 0.070(2) Uani 1 1 d . . . . .
H36A H 1.378569 0.649854 0.712495 0.084 Uiso 1 1 calc R U . . .
H36B H 1.373585 0.583783 0.676828 0.084 Uiso 1 1 calc R U . . .
C37 C 1.3810(5) 0.4987(6) 0.7260(3) 0.078(2) Uani 1 1 d . . . . .
H37A H 1.363232 0.508236 0.751406 0.118 Uiso 1 1 calc R U . . .
H37B H 1.443170 0.491499 0.730332 0.118 Uiso 1 1 calc R U . . .
H37C H 1.354182 0.436266 0.713090 0.118 Uiso 1 1 calc R U . . .
C44 C 0.6839(5) 0.6260(5) 0.57877(19) 0.0593(17) Uani 1 1 d . . . . .
H44A H 0.624248 0.601608 0.575774 0.071 Uiso 1 1 calc R U . . .
H44B H 0.712437 0.583564 0.561256 0.071 Uiso 1 1 calc R U . . .
C45 C 0.6837(6) 0.7381(7) 0.5659(2) 0.090(3) Uani 1 1 d . . . . .
H45A H 0.659903 0.781418 0.584455 0.135 Uiso 1 1 calc R U . . .
H45B H 0.648810 0.745309 0.539406 0.135 Uiso 1 1 calc R U . . .
H45C H 0.742216 0.760150 0.565499 0.135 Uiso 1 1 calc R U . . .
C46 C 0.5891(4) 0.6254(6) 0.6471(2) 0.069(2) Uani 1 1 d . . . . .
H46A H 0.568964 0.667126 0.623119 0.083 Uiso 1 1 calc R U . . .
H46B H 0.573736 0.662726 0.669828 0.083 Uiso 1 1 calc R U . . .
C47 C 0.5433(5) 0.5191(7) 0.6426(3) 0.091(3) Uani 1 1 d . . . . .
H47A H 0.561885 0.479412 0.621632 0.137 Uiso 1 1 calc R U . . .
H47B H 0.481458 0.529929 0.635907 0.137 Uiso 1 1 calc R U . . .
H47C H 0.557417 0.480887 0.667560 0.137 Uiso 1 1 calc R U . . .
C48 C 0.5928(4) 0.6235(5) 0.7452(2) 0.0605(18) Uani 1 1 d . . . . .
H48A H 0.565525 0.587382 0.764817 0.073 Uiso 1 1 calc R U . . .
H48B H 0.571631 0.591418 0.719107 0.073 Uiso 1 1 calc R U . . .
C49 C 0.5669(5) 0.7367(6) 0.7436(3) 0.081(2) Uani 1 1 d . . . . .
H49A H 0.579058 0.765940 0.770245 0.122 Uiso 1 1 calc R U . . .
H49B H 0.505702 0.742463 0.732745 0.122 Uiso 1 1 calc R U . . .
H49C H 0.599068 0.774639 0.726660 0.122 Uiso 1 1 calc R U . . .
C50 C 0.6937(5) 0.6202(6) 0.8305(2) 0.070(2) Uani 1 1 d . . . . .
H50A H 0.699293 0.556931 0.847001 0.084 Uiso 1 1 calc R U . . .
H50B H 0.632091 0.634477 0.821689 0.084 Uiso 1 1 calc R U . . .
C51 C 0.7347(6) 0.7103(7) 0.8553(2) 0.087(3) Uani 1 1 d . . . . .
H51A H 0.793832 0.692840 0.866983 0.130 Uiso 1 1 calc R U . . .
H51B H 0.702952 0.724526 0.876399 0.130 Uiso 1 1 calc R U . . .
H51C H 0.733766 0.771789 0.838611 0.130 Uiso 1 1 calc R U . . .
C52 C 0.8459(5) 0.4677(6) 0.8776(2) 0.071(2) Uani 1 1 d . . . . .
H52A H 0.803460 0.520412 0.881717 0.085 Uiso 1 1 calc R U . . .
H52B H 0.874048 0.442119 0.903917 0.085 Uiso 1 1 calc R U . . .
C53 C 0.7993(6) 0.3783(6) 0.8546(2) 0.081(2) Uani 1 1 d . . . . .
H53A H 0.769072 0.403155 0.828859 0.122 Uiso 1 1 calc R U . . .
H53B H 0.758199 0.348973 0.869303 0.122 Uiso 1 1 calc R U . . .
H53C H 0.840484 0.324936 0.850663 0.122 Uiso 1 1 calc R U . . .
C54 C 1.0423(6) 0.4501(6) 0.9067(2) 0.079(2) Uani 1 1 d . . . . .
H54A H 1.096141 0.484314 0.919252 0.095 Uiso 1 1 calc R U . . .
H54B H 1.004845 0.446156 0.926409 0.095 Uiso 1 1 calc R U . . .
C55 C 1.0611(7) 0.3436(7) 0.8942(3) 0.095(3) Uani 1 1 d . . . . .
H55A H 1.007592 0.308630 0.882775 0.143 Uiso 1 1 calc R U . . .
H55B H 1.090486 0.304466 0.917104 0.143 Uiso 1 1 calc R U . . .
H55C H 1.097552 0.347517 0.874368 0.143 Uiso 1 1 calc R U . . .
N7 N 1.3028(9) 0.5747(12) 1.0042(3) 0.076(3) Uani 0.627(18) 1 d D U P A 1
C13 C 1.2080(8) 0.6049(10) 0.6524(3) 0.051(3) Uani 0.592(3) 1 d D U P B 1
C14 C 1.1225(9) 0.5996(19) 0.6559(3) 0.050(3) Uani 0.592(3) 1 d D U P B 1
C15 C 1.0405(7) 0.5938(12) 0.6294(4) 0.048(2) Uani 0.592(3) 1 d D U P B 1
C16 C 1.0104(7) 0.5847(8) 0.5893(3) 0.0479(19) Uani 0.592(3) 1 d D U P B 1
C17 C 0.9193(7) 0.5823(9) 0.5833(3) 0.049(2) Uani 0.592(3) 1 d D U P B 1
C38 C 1.2451(8) 0.5972(10) 0.6158(3) 0.059(3) Uani 0.592(3) 1 d D . P B 1
H38A H 1.297435 0.639849 0.619127 0.071 Uiso 0.592(3) 1 calc R U P B 1
H38B H 1.203730 0.625765 0.593276 0.071 Uiso 0.592(3) 1 calc R U P B 1
C39 C 1.2667(9) 0.4862(9) 0.6063(4) 0.071(4) Uani 0.592(3) 1 d D . P B 1
H39A H 1.308938 0.458152 0.628164 0.106 Uiso 0.592(3) 1 calc R U P B 1
H39B H 1.290241 0.485349 0.582078 0.106 Uiso 0.592(3) 1 calc R U P B 1
H39C H 1.214964 0.443769 0.602593 0.106 Uiso 0.592(3) 1 calc R U P B 1
C40 C 1.0578(7) 0.5770(8) 0.5561(3) 0.051(2) Uani 0.592(3) 1 d D U P B 1
H40A H 1.025349 0.533564 0.534732 0.061 Uiso 0.592(3) 1 calc R U P B 1
H40B H 1.113950 0.543910 0.565456 0.061 Uiso 0.592(3) 1 calc R U P B 1
C41 C 1.0706(8) 0.6852(9) 0.5401(3) 0.067(3) Uani 0.592(3) 1 d D U P B 1
H41A H 1.015028 0.715649 0.529082 0.100 Uiso 0.592(3) 1 calc R U P B 1
H41B H 1.104823 0.680177 0.519431 0.100 Uiso 0.592(3) 1 calc R U P B 1
H41C H 1.100296 0.728937 0.561607 0.100 Uiso 0.592(3) 1 calc R U P B 1
C42 C 0.8633(7) 0.5662(9) 0.5442(3) 0.050(2) Uani 0.592(3) 1 d D U P B 1
H42A H 0.894959 0.586634 0.523363 0.060 Uiso 0.592(3) 1 calc R U P B 1
H42B H 0.813289 0.612539 0.542082 0.060 Uiso 0.592(3) 1 calc R U P B 1
C43 C 0.8311(9) 0.4525(9) 0.5363(4) 0.070(3) Uani 0.592(3) 1 d D U P B 1
H43A H 0.792786 0.448694 0.510524 0.105 Uiso 0.592(3) 1 calc R U P B 1
H43B H 0.800341 0.431056 0.556960 0.105 Uiso 0.592(3) 1 calc R U P B 1
H43C H 0.879942 0.406518 0.536468 0.105 Uiso 0.592(3) 1 calc R U P B 1
C56 C 1.1726(4) 0.5952(5) 0.88781(18) 0.0571(14) Uani 0.627(18) 1 d D U P A 1
C57 C 1.2410(11) 0.5254(15) 0.8975(6) 0.059(3) Uani 0.627(18) 1 d D U P A 1
H57 H 1.257674 0.482890 0.877830 0.071 Uiso 0.627(18) 1 calc R U P A 1
C58 C 1.2828(12) 0.5202(12) 0.9359(5) 0.063(3) Uani 0.627(18) 1 d D U P A 1
H58 H 1.329091 0.473240 0.942449 0.076 Uiso 0.627(18) 1 calc R U P A 1
C59 C 1.2607(10) 0.5806(11) 0.9660(4) 0.067(2) Uani 0.627(18) 1 d D U P A 1
C60 C 1.1905(10) 0.6467(12) 0.9557(4) 0.064(3) Uani 0.627(18) 1 d D U P A 1
H60 H 1.173644 0.688283 0.975525 0.077 Uiso 0.627(18) 1 calc R U P A 1
C61 C 1.1448(12) 0.6532(12) 0.9172(4) 0.060(3) Uani 0.627(18) 1 d D U P A 1
H61 H 1.095735 0.696063 0.910999 0.072 Uiso 0.627(18) 1 calc R U P A 1
C62 C 1.3743(11) 0.5020(15) 1.0141(4) 0.084(4) Uani 0.627(18) 1 d D U P A 1
H62A H 1.352366 0.431031 1.013319 0.127 Uiso 0.627(18) 1 calc R U P A 1
H62B H 1.406454 0.517214 1.040581 0.127 Uiso 0.627(18) 1 calc R U P A 1
H62C H 1.411959 0.509112 0.994864 0.127 Uiso 0.627(18) 1 calc R U P A 1
C63 C 1.2736(11) 0.6351(14) 1.0347(4) 0.082(4) Uani 0.627(18) 1 d D U P A 1
H63A H 1.317539 0.685430 1.045771 0.124 Uiso 0.627(18) 1 calc R U P A 1
H63B H 1.262582 0.588731 1.055622 0.124 Uiso 0.627(18) 1 calc R U P A 1
H63C H 1.220983 0.671629 1.023137 0.124 Uiso 0.627(18) 1 calc R U P A 1
N7A N 1.3248(14) 0.6236(19) 1.0031(6) 0.077(3) Uani 0.373(18) 1 d D U P A 2
C13A C 1.2081(11) 0.5693(16) 0.6543(4) 0.052(3) Uani 0.408(3) 1 d D U P B 2
C14A C 1.1219(12) 0.582(3) 0.6567(4) 0.049(3) Uani 0.408(3) 1 d D U P B 2
C15A C 1.0393(10) 0.569(2) 0.6305(5) 0.050(3) Uani 0.408(3) 1 d D U P B 2
C16A C 1.0038(10) 0.5389(13) 0.5918(5) 0.054(2) Uani 0.408(3) 1 d D U P B 2
C17A C 0.9125(11) 0.5397(14) 0.5861(4) 0.055(3) Uani 0.408(3) 1 d D U P B 2
C38A C 1.2447(13) 0.5326(16) 0.6194(5) 0.059(3) Uani 0.408(3) 1 d D U P B 2
H38C H 1.202794 0.487602 0.602365 0.071 Uiso 0.408(3) 1 calc R U P B 2
H38D H 1.296968 0.491599 0.628755 0.071 Uiso 0.408(3) 1 calc R U P B 2
C39A C 1.2657(15) 0.6252(15) 0.5958(6) 0.083(5) Uani 0.408(3) 1 d D U P B 2
H39D H 1.215480 0.670090 0.589304 0.124 Uiso 0.408(3) 1 calc R U P B 2
H39E H 1.282053 0.601090 0.571353 0.124 Uiso 0.408(3) 1 calc R U P B 2
H39F H 1.312965 0.664094 0.611457 0.124 Uiso 0.408(3) 1 calc R U P B 2
C40A C 1.0509(11) 0.4960(12) 0.5610(4) 0.061(3) Uani 0.408(3) 1 d D U P B 2
H40C H 1.105248 0.533979 0.562271 0.074 Uiso 0.408(3) 1 calc R U P B 2
H40D H 1.015952 0.506276 0.534299 0.074 Uiso 0.408(3) 1 calc R U P B 2
C41A C 1.0695(13) 0.3800(12) 0.5680(6) 0.077(5) Uani 0.408(3) 1 d D U P B 2
H41D H 1.015834 0.341175 0.562609 0.115 Uiso 0.408(3) 1 calc R U P B 2
H41E H 1.097750 0.368974 0.595473 0.115 Uiso 0.408(3) 1 calc R U P B 2
H41F H 1.106782 0.355895 0.550343 0.115 Uiso 0.408(3) 1 calc R U P B 2
C42A C 0.8503(13) 0.4957(16) 0.5484(5) 0.060(3) Uani 0.408(3) 1 d D U P B 2
H42C H 0.875948 0.434281 0.538022 0.072 Uiso 0.408(3) 1 calc R U P B 2
H42D H 0.795264 0.475109 0.555205 0.072 Uiso 0.408(3) 1 calc R U P B 2
C43A C 0.8367(13) 0.5807(15) 0.5178(5) 0.077(4) Uani 0.408(3) 1 d D U P B 2
H43D H 0.812882 0.641717 0.528676 0.116 Uiso 0.408(3) 1 calc R U P B 2
H43E H 0.797105 0.556809 0.494289 0.116 Uiso 0.408(3) 1 calc R U P B 2
H43F H 0.891417 0.598925 0.510710 0.116 Uiso 0.408(3) 1 calc R U P B 2
C56A C 1.1726(4) 0.5952(5) 0.88781(18) 0.0571(14) Uani 0.373(18) 1 d D U P A 2
C57A C 1.2498(17) 0.542(3) 0.9007(10) 0.061(3) Uani 0.373(18) 1 d D U P A 2
H57A H 1.271116 0.500575 0.881989 0.073 Uiso 0.373(18) 1 calc R U P A 2
C58A C 1.297(2) 0.546(2) 0.9386(8) 0.065(3) Uani 0.373(18) 1 d D U P A 2
H58A H 1.343103 0.499792 0.946241 0.078 Uiso 0.373(18) 1 calc R U P A 2
C59A C 1.2761(17) 0.6172(19) 0.9661(6) 0.068(3) Uani 0.373(18) 1 d D U P A 2
C60A C 1.2045(17) 0.680(2) 0.9530(8) 0.065(3) Uani 0.373(18) 1 d D U P A 2
H60A H 1.188090 0.728983 0.970504 0.078 Uiso 0.373(18) 1 calc R U P A 2
C61A C 1.157(2) 0.671(2) 0.9151(7) 0.060(3) Uani 0.373(18) 1 d D U P A 2
H61A H 1.111703 0.718445 0.907014 0.072 Uiso 0.373(18) 1 calc R U P A 2
C62A C 1.4020(16) 0.563(3) 1.0129(7) 0.082(5) Uani 0.373(18) 1 d D U P A 2
H62D H 1.403687 0.512011 0.991967 0.124 Uiso 0.373(18) 1 calc R U P A 2
H62E H 1.402880 0.526591 1.037942 0.124 Uiso 0.373(18) 1 calc R U P A 2
H62F H 1.451681 0.608493 1.015450 0.124 Uiso 0.373(18) 1 calc R U P A 2
C63A C 1.2970(19) 0.695(2) 1.0309(7) 0.085(5) Uani 0.373(18) 1 d D U P A 2
H63D H 1.236147 0.709683 1.022252 0.127 Uiso 0.373(18) 1 calc R U P A 2
H63E H 1.329651 0.759174 1.031939 0.127 Uiso 0.373(18) 1 calc R U P A 2
H63F H 1.306485 0.663037 1.057172 0.127 Uiso 0.373(18) 1 calc R U P A 2
Cl1 Cl 0.7888(9) 0.7876(13) 0.4715(4) 0.316(6) Uani 0.592(3) 1 d D U P B 1
Cl2 Cl 0.9304(9) 0.9102(10) 0.4815(4) 0.236(5) Uani 0.592(3) 1 d D U P B 1
Cl3 Cl 0.9383(4) 0.7209(5) 0.43809(13) 0.1310(19) Uani 0.592(3) 1 d D U P B 1
C71 C 0.8739(12) 0.8229(16) 0.4476(7) 0.196(6) Uani 0.592(3) 1 d D U P B 1
H71 H 0.850490 0.859874 0.422438 0.235 Uiso 0.592(3) 1 calc R U P B 1
Cl1A Cl 1.0339(5) 0.7607(6) 0.51803(19) 0.079(2) Uani 0.292(3) 1 d D U P C 2
Cl2A Cl 0.8848(12) 0.8847(19) 0.4833(7) 0.167(5) Uani 0.292(3) 1 d D U P C 2
Cl3A Cl 1.0608(15) 0.9673(17) 0.5055(8) 0.272(8) Uani 0.292(3) 1 d D U P C 2
C71A C 0.9965(15) 0.860(2) 0.4839(10) 0.195(7) Uani 0.292(3) 1 d D U P C 2
H71A H 1.007019 0.843672 0.456939 0.234 Uiso 0.292(3) 1 calc R U P C 2
Cl1B Cl 0.970(2) 0.812(3) 0.4743(11) 0.172(7) Uani 0.116(3) 1 d D U P D 3
Cl2B Cl 0.846(3) 0.705(4) 0.5094(19) 0.292(13) Uani 0.116(3) 1 d D U P D 3
Cl3B Cl 0.804(3) 0.912(4) 0.4736(16) 0.216(9) Uani 0.116(3) 1 d D U P D 3
C71B C 0.885(3) 0.830(4) 0.5007(16) 0.209(7) Uani 0.116(3) 1 d D U P D 3
H71B H 0.908616 0.863480 0.526645 0.251 Uiso 0.116(3) 1 calc R U P D 3
Cl4A Cl 0.378(2) 0.673(3) 0.4638(9) 0.388(12) Uani 0.308(3) 1 d D U P E 1
Cl5A Cl 0.423(2) 0.603(3) 0.5380(9) 0.397(11) Uani 0.308(3) 1 d D U P E 1
Cl6A Cl 0.537(2) 0.552(3) 0.4808(9) 0.392(11) Uani 0.308(3) 1 d D U P E 1
C72A C 0.471(2) 0.645(4) 0.4984(11) 0.378(10) Uani 0.308(3) 1 d D U P E 1
H72A H 0.504168 0.710140 0.506031 0.453 Uiso 0.308(3) 1 calc R U P E 1
Cl4 Cl 0.4849(8) 0.7704(15) 0.4472(5) 0.228(6) Uani 0.380(3) 1 d D U P F 2
Cl5 Cl 0.6644(8) 0.7279(15) 0.4537(3) 0.241(7) Uani 0.380(3) 1 d D U P F 2
Cl6 Cl 0.5471(8) 0.6937(12) 0.3823(5) 0.223(5) Uani 0.380(3) 1 d D U P F 2
C72 C 0.5627(14) 0.683(3) 0.4345(7) 0.249(10) Uani 0.380(3) 1 d D U P F 2
H72 H 0.553939 0.610745 0.443164 0.299 Uiso 0.380(3) 1 calc R U P F 2
Cl4B Cl 0.5442(17) 0.742(2) 0.4361(7) 0.295(8) Uani 0.313(3) 1 d D U P G 3
Cl5B Cl 0.438(2) 0.611(3) 0.4828(9) 0.380(10) Uani 0.313(3) 1 d D U P G 3
Cl6B Cl 0.492(2) 0.791(3) 0.5155(9) 0.386(12) Uani 0.313(3) 1 d D U P G 3
C72B C 0.469(3) 0.733(3) 0.4678(11) 0.351(10) Uani 0.313(3) 1 d D U P G 3
H72B H 0.416219 0.767519 0.453503 0.421 Uiso 0.313(3) 1 calc R U P G 3
Sb1 Sb 1.5035(4) 0.4422(6) 0.86219(17) 0.107(2) Uani 0.405(3) 1 d D U P H 1
F1 F 1.6161(16) 0.481(2) 0.8908(11) 0.080(6) Uani 0.405(3) 1 d D U P H 1
F2 F 1.5475(19) 0.3142(17) 0.8822(5) 0.104(6) Uani 0.405(3) 1 d D U P H 1
F3 F 1.406(2) 0.381(3) 0.8400(10) 0.102(6) Uani 0.405(3) 1 d D U P H 1
F4 F 1.4529(13) 0.5622(15) 0.8572(6) 0.117(5) Uani 0.405(3) 1 d D U P H 1
F5 F 1.4557(12) 0.4724(17) 0.9040(5) 0.100(5) Uani 0.405(3) 1 d D U P H 1
F6 F 1.5280(13) 0.4570(19) 0.8143(7) 0.107(6) Uani 0.405(3) 1 d D U P H 1
Sb1A Sb 1.4965(7) 0.4804(10) 0.8657(3) 0.089(2) Uani 0.161(3) 1 d D U P I 2
F1A F 1.553(2) 0.385(3) 0.8337(10) 0.104(7) Uani 0.161(3) 1 d D U P I 2
F2A F 1.507(2) 0.354(3) 0.8958(10) 0.093(6) Uani 0.161(3) 1 d D U P I 2
F3A F 1.447(2) 0.540(3) 0.9019(11) 0.102(7) Uani 0.161(3) 1 d D U P I 2
F4A F 1.508(2) 0.600(2) 0.8455(11) 0.107(8) Uani 0.161(3) 1 d D U P I 2
F5A F 1.597(2) 0.531(3) 0.8887(13) 0.075(8) Uani 0.161(3) 1 d D U P I 2
F6A F 1.3927(17) 0.461(3) 0.8359(10) 0.114(7) Uani 0.161(3) 1 d D U P I 2
Sb1B Sb 1.50218(15) 0.4378(3) 0.86094(7) 0.0405(5) Uani 0.434(3) 1 d . U P J 3
F1B F 1.5481(13) 0.3076(15) 0.8631(6) 0.097(5) Uani 0.434(3) 1 d . U P J 3
F2B F 1.5591(12) 0.4290(17) 0.8179(6) 0.087(5) Uani 0.434(3) 1 d . U P J 3
F3B F 1.4641(11) 0.4106(14) 0.9082(5) 0.094(4) Uani 0.434(3) 1 d . U P J 3
F4B F 1.3959(17) 0.384(3) 0.8321(9) 0.085(5) Uani 0.434(3) 1 d . U P J 3
F5B F 1.4715(11) 0.5758(15) 0.8388(5) 0.101(5) Uani 0.434(3) 1 d . U P J 3
F6B F 1.5992(13) 0.5002(16) 0.8890(8) 0.051(4) Uani 0.434(3) 1 d . U P J 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
O1 C64 1.345(9) . ?
O1 C70 1.421(9) . ?
C64 C65 1.397(10) . ?
C64 C69 1.404(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.383(11) . ?
C66 H66 0.9500 . ?
C66 C67 1.357(11) . ?
C67 H67 0.9500 . ?
C67 C68 1.398(12) . ?
C68 H68 0.9500 . ?
C68 C69 1.371(11) . ?
C69 H69 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
N1 C1 1.414(7) . ?
N1 C7 1.406(7) . ?
N1 C10 1.403(7) . ?
N2 C2 1.387(7) . ?
N2 C11 1.373(8) . ?
N2 C14 1.392(11) . ?
N2 C14A 1.401(13) . ?
N3 C3 1.386(7) . ?
N3 C18 1.376(8) . ?
N3 C15 1.396(11) . ?
N3 C15A 1.399(13) . ?
N4 C4 1.365(7) . ?
N4 C19 1.406(7) . ?
N4 C22 1.404(7) . ?
N5 C5 1.385(7) . ?
N5 C23 1.379(8) . ?
N5 C26 1.395(7) . ?
N6 C6 1.421(7) . ?
N6 C27 1.401(8) . ?
N6 C30 1.407(8) . ?
C1 C2 1.414(7) . ?
C1 C6 1.408(8) . ?
C2 C3 1.362(8) . ?
C3 C4 1.371(8) . ?
C4 C5 1.368(8) . ?
C5 C6 1.411(8) . ?
C7 C8 1.418(9) . ?
C7 C31 1.418(8) . ?
C8 C9 1.381(8) . ?
C8 C32 1.514(9) . ?
C9 C10 1.400(8) . ?
C9 C34 1.506(9) . ?
C10 C11 1.439(8) . ?
C11 C12 1.404(8) . ?
C12 C36 1.497(9) . ?
C12 C13 1.424(11) . ?
C12 C13A 1.443(14) . ?
C18 C19 1.476(8) . ?
C18 C17 1.414(10) . ?
C18 C17A 1.407(12) . ?
C19 C20 1.379(9) . ?
C20 C21 1.445(8) . ?
C20 C44 1.493(9) . ?
C21 C22 1.373(9) . ?
C21 C46 1.495(9) . ?
C22 C23 1.451(8) . ?
C23 C24 1.424(8) . ?
C24 C25 1.403(9) . ?
C24 C48 1.507(9) . ?
C25 C26 1.404(9) . ?
C25 C50 1.506(9) . ?
C26 C27 1.412(9) . ?
C27 C28 1.408(9) . ?
C28 C29 1.384(10) . ?
C28 C52 1.495(9) . ?
C29 C30 1.444(8) . ?
C29 C54 1.523(10) . ?
C30 C31 1.386(9) . ?
C31 C56 1.478(9) . ?
C31 C56A 1.478(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.500(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9200 . ?
C34 H34B 0.9200 . ?
C34 C35 1.491(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9200 . ?
C36 H36B 0.9200 . ?
C36 C37 1.505(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.514(11) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.549(11) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.518(10) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.518(11) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.514(10) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.490(11) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
N7 C59 1.364(12) . ?
N7 C62 1.468(12) . ?
N7 C63 1.456(11) . ?
C13 C14 1.396(11) . ?
C13 C38 1.498(12) . ?
C14 C15 1.449(12) . ?
C15 C16 1.382(11) . ?
C16 C17 1.430(12) . ?
C16 C40 1.494(11) . ?
C17 C42 1.484(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.526(14) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.530(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.563(13) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C56 C57 1.407(11) . ?
C56 C61 1.400(11) . ?
C57 H57 0.9500 . ?
C57 C58 1.367(12) . ?
C58 H58 0.9500 . ?
C58 C59 1.397(11) . ?
C59 C60 1.399(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.390(12) . ?
C61 H61 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
N7A C59A 1.364(16) . ?
N7A C62A 1.447(15) . ?
N7A C63A 1.457(15) . ?
C13A C14A 1.405(13) . ?
C13A C38A 1.512(16) . ?
C14A C15A 1.460(15) . ?
C15A C16A 1.403(13) . ?
C16A C17A 1.434(14) . ?
C16A C40A 1.520(15) . ?
C17A C42A 1.58(2) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.521(16) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C40A C41A 1.538(16) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42A C43A 1.509(17) . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C56A C57A 1.408(14) . ?
C56A C61A 1.412(14) . ?
C57A H57A 0.9500 . ?
C57A C58A 1.378(15) . ?
C58A H58A 0.9500 . ?
C58A C59A 1.406(15) . ?
C59A C60A 1.402(14) . ?
C60A H60A 0.9500 . ?
C60A C61A 1.385(15) . ?
C61A H61A 0.9500 . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
Cl1 C71 1.779(17) . ?
Cl2 C71 1.745(18) . ?
Cl3 C71 1.741(17) . ?
C71 H71 1.0000 . ?
Cl1A C71A 1.77(2) . ?
Cl2A Cl3A 2.11(3) 3_776 ?
Cl2A C71A 1.81(2) . ?
Cl3A Cl3A 2.08(5) 3_776 ?
Cl3A C71A 1.80(2) . ?
C71A H71A 1.0000 . ?
Cl1B C71B 1.79(2) . ?
Cl2B C71B 1.78(2) . ?
Cl3B C71B 1.79(2) . ?
C71B H71B 1.0000 . ?
Cl4A C72A 1.75(2) . ?
Cl5A Cl6A 2.25(5) 3_666 ?
Cl5A C72A 1.78(2) . ?
Cl6A Cl6A 2.36(7) 3_666 ?
Cl6A C72A 1.77(2) . ?
C72A H72A 1.0000 . ?
Cl4 C72 1.79(2) . ?
Cl5 C72 1.73(2) . ?
Cl6 C72 1.78(2) . ?
C72 H72 1.0000 . ?
Cl4B C72B 1.77(2) . ?
Cl5B C72B 1.77(2) . ?
Cl6B C72B 1.78(2) . ?
C72B H72B 1.0000 . ?
Sb1 F1 1.95(3) . ?
Sb1 F2 1.88(2) . ?
Sb1 F3 1.79(3) . ?
Sb1 F4 1.74(2) . ?
Sb1 F5 1.799(18) . ?
Sb1 F6 1.78(2) . ?
Sb1A F1A 1.98(3) . ?
Sb1A F2A 1.92(2) . ?
Sb1A F3A 1.77(3) . ?
Sb1A F4A 1.71(2) . ?
Sb1A F5A 1.77(2) . ?
Sb1A F6A 1.79(3) . ?
Sb1B F1B 1.830(19) . ?
Sb1B F2B 1.886(18) . ?
Sb1B F3B 1.880(15) . ?
Sb1B F4B 1.93(2) . ?
Sb1B F5B 1.965(18) . ?
Sb1B F6B 1.85(2) . ?

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
C64 O1 C70 118.4(6) . . ?
O1 C64 C65 125.0(7) . . ?
O1 C64 C69 116.3(7) . . ?
C65 C64 C69 118.7(7) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 C64 119.2(7) . . ?
C66 C65 H65 120.4 . . ?
C65 C66 H66 118.7 . . ?
C67 C66 C65 122.6(8) . . ?
C67 C66 H66 118.7 . . ?
C66 C67 H67 120.9 . . ?
C66 C67 C68 118.3(8) . . ?
C68 C67 H67 120.9 . . ?
C67 C68 H68 119.5 . . ?
C69 C68 C67 121.0(8) . . ?
C69 C68 H68 119.5 . . ?
C64 C69 H69 119.9 . . ?
C68 C69 C64 120.1(8) . . ?
C68 C69 H69 119.9 . . ?
O1 C70 H70A 109.5 . . ?
O1 C70 H70B 109.5 . . ?
O1 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C7 N1 C1 128.8(5) . . ?
C10 N1 C1 121.4(5) . . ?
C10 N1 C7 107.5(5) . . ?
C2 N2 C14 125.9(7) . . ?
C2 N2 C14A 124.2(9) . . ?
C11 N2 C2 123.3(5) . . ?
C11 N2 C14 110.8(7) . . ?
C11 N2 C14A 111.7(9) . . ?
C3 N3 C15 123.8(7) . . ?
C3 N3 C15A 122.5(9) . . ?
C18 N3 C3 123.8(5) . . ?
C18 N3 C15 112.2(7) . . ?
C18 N3 C15A 111.1(8) . . ?
C4 N4 C19 124.3(5) . . ?
C4 N4 C22 124.6(5) . . ?
C22 N4 C19 110.3(5) . . ?
C5 N5 C26 121.7(5) . . ?
C23 N5 C5 125.9(5) . . ?
C23 N5 C26 112.1(5) . . ?
C27 N6 C6 121.6(5) . . ?
C27 N6 C30 108.2(5) . . ?
C30 N6 C6 128.3(5) . . ?
N1 C1 C2 115.9(5) . . ?
C6 C1 N1 126.8(5) . . ?
C6 C1 C2 117.1(5) . . ?
N2 C2 C1 120.9(5) . . ?
C3 C2 N2 116.0(5) . . ?
C3 C2 C1 123.0(5) . . ?
C2 C3 N3 121.3(5) . . ?
C2 C3 C4 119.9(5) . . ?
C4 C3 N3 118.8(5) . . ?
N4 C4 C3 119.6(5) . . ?
N4 C4 C5 121.3(5) . . ?
C5 C4 C3 119.2(5) . . ?
N5 C5 C6 122.1(5) . . ?
C4 C5 N5 115.1(5) . . ?
C4 C5 C6 122.7(5) . . ?
C1 C6 N6 126.4(5) . . ?
C1 C6 C5 118.1(5) . . ?
C5 C6 N6 115.3(5) . . ?
N1 C7 C8 107.3(5) . . ?
N1 C7 C31 124.2(5) . . ?
C8 C7 C31 127.8(5) . . ?
C7 C8 C32 129.2(6) . . ?
C9 C8 C7 108.3(5) . . ?
C9 C8 C32 122.0(6) . . ?
C8 C9 C10 108.2(6) . . ?
C8 C9 C34 126.0(6) . . ?
C10 C9 C34 125.4(6) . . ?
N1 C10 C11 118.9(5) . . ?
C9 C10 N1 108.3(5) . . ?
C9 C10 C11 132.8(6) . . ?
N2 C11 C10 115.8(5) . . ?
N2 C11 C12 107.0(5) . . ?
C12 C11 C10 137.2(6) . . ?
C11 C12 C36 128.7(6) . . ?
C11 C12 C13 106.4(7) . . ?
C11 C12 C13A 106.8(9) . . ?
C13 C12 C36 124.9(7) . . ?
C13A C12 C36 121.8(9) . . ?
N3 C18 C19 117.1(5) . . ?
N3 C18 C17 104.7(6) . . ?
N3 C18 C17A 108.3(9) . . ?
C17 C18 C19 137.2(7) . . ?
C17A C18 C19 132.3(9) . . ?
N4 C19 C18 114.9(6) . . ?
C20 C19 N4 106.3(5) . . ?
C20 C19 C18 138.8(6) . . ?
C19 C20 C21 108.5(5) . . ?
C19 C20 C44 128.7(6) . . ?
C21 C20 C44 122.6(6) . . ?
C20 C21 C46 121.6(6) . . ?
C22 C21 C20 108.0(6) . . ?
C22 C21 C46 130.3(6) . . ?
N4 C22 C23 114.1(5) . . ?
C21 C22 N4 106.9(5) . . ?
C21 C22 C23 139.0(6) . . ?
N5 C23 C22 117.8(5) . . ?
N5 C23 C24 105.1(5) . . ?
C24 C23 C22 137.1(6) . . ?
C23 C24 C48 127.4(6) . . ?
C25 C24 C23 108.7(6) . . ?
C25 C24 C48 123.9(6) . . ?
C24 C25 C26 108.3(5) . . ?
C24 C25 C50 123.3(6) . . ?
C26 C25 C50 128.0(6) . . ?
N5 C26 C25 105.8(6) . . ?
N5 C26 C27 116.3(5) . . ?
C25 C26 C27 137.8(6) . . ?
N6 C27 C26 119.4(5) . . ?
N6 C27 C28 108.6(6) . . ?
C28 C27 C26 131.9(6) . . ?
C27 C28 C52 125.6(7) . . ?
C29 C28 C27 107.7(6) . . ?
C29 C28 C52 125.9(6) . . ?
C28 C29 C30 108.6(6) . . ?
C28 C29 C54 124.1(6) . . ?
C30 C29 C54 126.3(7) . . ?
N6 C30 C29 106.0(6) . . ?
C31 C30 N6 125.4(5) . . ?
C31 C30 C29 127.9(6) . . ?
C7 C31 C56 116.3(6) . . ?
C7 C31 C56A 116.3(6) . . ?
C30 C31 C7 128.2(6) . . ?
C30 C31 C56 115.4(6) . . ?
C30 C31 C56A 115.4(6) . . ?
C8 C32 H32A 109.3 . . ?
C8 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 C8 111.4(5) . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C9 C34 H34A 108.8 . . ?
C9 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 C9 113.8(6) . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
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 . . ?
C12 C36 H36A 109.2 . . ?
C12 C36 H36B 109.2 . . ?
C12 C36 C37 112.1(6) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C20 C44 H44A 109.0 . . ?
C20 C44 H44B 109.0 . . ?
C20 C44 C45 112.8(6) . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C21 C46 H46A 109.1 . . ?
C21 C46 H46B 109.1 . . ?
C21 C46 C47 112.5(6) . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C24 C48 H48A 109.0 . . ?
C24 C48 H48B 109.0 . . ?
C24 C48 C49 112.8(6) . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 H48A 109.0 . . ?
C49 C48 H48B 109.0 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C25 C50 H50A 109.1 . . ?
C25 C50 H50B 109.1 . . ?
C25 C50 C51 112.4(6) . . ?
H50A C50 H50B 107.9 . . ?
C51 C50 H50A 109.1 . . ?
C51 C50 H50B 109.1 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C28 C52 H52A 108.6 . . ?
C28 C52 H52B 108.6 . . ?
C28 C52 C53 114.7(6) . . ?
H52A C52 H52B 107.6 . . ?
C53 C52 H52A 108.6 . . ?
C53 C52 H52B 108.6 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C29 C54 H54A 109.5 . . ?
C29 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C55 C54 C29 110.6(7) . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C59 N7 C62 118.6(10) . . ?
C59 N7 C63 120.1(10) . . ?
C63 N7 C62 121.2(10) . . ?
C12 C13 C38 122.8(10) . . ?
C14 C13 C12 108.3(9) . . ?
C14 C13 C38 128.4(10) . . ?
N2 C14 C13 106.0(9) . . ?
N2 C14 C15 117.1(10) . . ?
C13 C14 C15 136.8(9) . . ?
N3 C15 C14 115.8(10) . . ?
C16 C15 N3 106.7(9) . . ?
C16 C15 C14 137.5(9) . . ?
C15 C16 C17 107.3(8) . . ?
C15 C16 C40 130.1(10) . . ?
C17 C16 C40 122.6(9) . . ?
C18 C17 C16 109.0(8) . . ?
C18 C17 C42 127.0(9) . . ?
C16 C17 C42 123.7(8) . . ?
C13 C38 H38A 109.0 . . ?
C13 C38 H38B 109.0 . . ?
C13 C38 C39 112.7(11) . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C16 C40 H40A 109.7 . . ?
C16 C40 H40B 109.7 . . ?
C16 C40 C41 109.8(8) . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C17 C42 H42A 108.7 . . ?
C17 C42 H42B 108.7 . . ?
C17 C42 C43 114.3(10) . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C57 C56 C31 118.6(9) . . ?
C61 C56 C31 120.2(9) . . ?
C61 C56 C57 120.7(12) . . ?
C56 C57 H57 120.8 . . ?
C58 C57 C56 118.4(15) . . ?
C58 C57 H57 120.8 . . ?
C57 C58 H58 118.4 . . ?
C57 C58 C59 123.2(15) . . ?
C59 C58 H58 118.4 . . ?
N7 C59 C58 122.6(11) . . ?
N7 C59 C60 120.3(11) . . ?
C58 C59 C60 117.1(12) . . ?
C59 C60 H60 119.0 . . ?
C61 C60 C59 122.0(13) . . ?
C61 C60 H60 119.0 . . ?
C56 C61 H61 120.7 . . ?
C60 C61 C56 118.5(14) . . ?
C60 C61 H61 120.7 . . ?
N7 C62 H62A 109.5 . . ?
N7 C62 H62B 109.5 . . ?
N7 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N7 C63 H63A 109.5 . . ?
N7 C63 H63B 109.5 . . ?
N7 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C59A N7A C62A 119.6(17) . . ?
C59A N7A C63A 117.6(17) . . ?
C62A N7A C63A 122.8(19) . . ?
C12 C13A C38A 124.0(15) . . ?
C14A C13A C12 108.0(12) . . ?
C14A C13A C38A 127.9(13) . . ?
N2 C14A C13A 105.4(12) . . ?
N2 C14A C15A 117.4(14) . . ?
C13A C14A C15A 137.0(12) . . ?
N3 C15A C14A 114.6(13) . . ?
N3 C15A C16A 104.7(12) . . ?
C16A C15A C14A 140.7(13) . . ?
C15A C16A C17A 110.1(12) . . ?
C15A C16A C40A 127.1(14) . . ?
C17A C16A C40A 122.2(13) . . ?
C18 C17A C16A 104.9(11) . . ?
C18 C17A C42A 130.2(14) . . ?
C16A C17A C42A 124.9(12) . . ?
C13A C38A H38C 109.7 . . ?
C13A C38A H38D 109.7 . . ?
C13A C38A C39A 109.8(16) . . ?
H38C C38A H38D 108.2 . . ?
C39A C38A H38C 109.7 . . ?
C39A C38A H38D 109.7 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C16A C40A H40C 109.5 . . ?
C16A C40A H40D 109.5 . . ?
C16A C40A C41A 110.5(13) . . ?
H40C C40A H40D 108.1 . . ?
C41A C40A H40C 109.5 . . ?
C41A C40A H40D 109.5 . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C17A C42A H42C 110.3 . . ?
C17A C42A H42D 110.3 . . ?
H42C C42A H42D 108.5 . . ?
C43A C42A C17A 107.3(17) . . ?
C43A C42A H42C 110.3 . . ?
C43A C42A H42D 110.3 . . ?
C42A C43A H43D 109.5 . . ?
C42A C43A H43E 109.5 . . ?
C42A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C57A C56A C31 125.4(14) . . ?
C57A C56A C61A 113(2) . . ?
C61A C56A C31 120.1(13) . . ?
C56A C57A H57A 117.8 . . ?
C58A C57A C56A 124(3) . . ?
C58A C57A H57A 117.8 . . ?
C57A C58A H58A 119.6 . . ?
C57A C58A C59A 121(3) . . ?
C59A C58A H58A 119.6 . . ?
N7A C59A C58A 120.5(19) . . ?
N7A C59A C60A 123.5(19) . . ?
C60A C59A C58A 116(2) . . ?
C59A C60A H60A 119.2 . . ?
C61A C60A C59A 122(2) . . ?
C61A C60A H60A 119.2 . . ?
C56A C61A H61A 118.3 . . ?
C60A C61A C56A 123(2) . . ?
C60A C61A H61A 118.3 . . ?
N7A C62A H62D 109.5 . . ?
N7A C62A H62E 109.5 . . ?
N7A C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
N7A C63A H63D 109.5 . . ?
N7A C63A H63E 109.5 . . ?
N7A C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
Cl1 C71 H71 109.5 . . ?
Cl2 C71 Cl1 101.5(13) . . ?
Cl2 C71 H71 109.5 . . ?
Cl3 C71 Cl1 115.2(13) . . ?
Cl3 C71 Cl2 111.5(13) . . ?
Cl3 C71 H71 109.5 . . ?
Cl1A C71A Cl2A 109.9(17) . . ?
Cl1A C71A Cl3A 101.0(15) . . ?
Cl1A C71A H71A 111.6 . . ?
Cl2A C71A H71A 111.6 . . ?
Cl3A C71A Cl2A 110.8(19) . . ?
Cl3A C71A H71A 111.6 . . ?
Cl1B C71B Cl3B 111(2) . . ?
Cl1B C71B H71B 108.9 . . ?
Cl2B C71B Cl1B 107(2) . . ?
Cl2B C71B Cl3B 112(3) . . ?
Cl2B C71B H71B 108.9 . . ?
Cl3B C71B H71B 108.9 . . ?
C72A Cl5A Cl6A 82(2) . 3_666 ?
Cl5A Cl6A Cl6A 81(2) 3_666 3_666 ?
C72A Cl6A Cl5A 158(2) . 3_666 ?
C72A Cl6A Cl6A 79(2) . 3_666 ?
Cl4A C72A Cl5A 99(2) . . ?
Cl4A C72A Cl6A 113(2) . . ?
Cl4A C72A H72A 109.9 . . ?
Cl5A C72A H72A 109.9 . . ?
Cl6A C72A Cl5A 115(3) . . ?
Cl6A C72A H72A 109.9 . . ?
Cl4 C72 H72 111.9 . . ?
Cl5 C72 Cl4 109.9(16) . . ?
Cl5 C72 Cl6 107.6(16) . . ?
Cl5 C72 H72 111.9 . . ?
Cl6 C72 Cl4 103.2(16) . . ?
Cl6 C72 H72 111.9 . . ?
Cl4B C72B Cl6B 120(2) . . ?
Cl4B C72B H72B 106.1 . . ?
Cl5B C72B Cl4B 120(3) . . ?
Cl5B C72B Cl6B 97.2(19) . . ?
Cl5B C72B H72B 106.1 . . ?
Cl6B C72B H72B 106.1 . . ?
F2 Sb1 F1 78.4(12) . . ?
F3 Sb1 F1 168.4(15) . . ?
F3 Sb1 F2 90.0(15) . . ?
F3 Sb1 F5 88.3(15) . . ?
F4 Sb1 F1 100.6(11) . . ?
F4 Sb1 F2 162.9(10) . . ?
F4 Sb1 F3 90.1(14) . . ?
F4 Sb1 F5 68.1(9) . . ?
F4 Sb1 F6 89.5(10) . . ?
F5 Sb1 F1 91.6(13) . . ?
F5 Sb1 F2 94.8(9) . . ?
F6 Sb1 F1 95.6(13) . . ?
F6 Sb1 F2 107.6(11) . . ?
F6 Sb1 F3 88.8(15) . . ?
F6 Sb1 F5 157.4(10) . . ?
F2A Sb1A F1A 76.7(14) . . ?
F3A Sb1A F1A 166.3(16) . . ?
F3A Sb1A F2A 89.6(15) . . ?
F3A Sb1A F6A 88.9(16) . . ?
F4A Sb1A F1A 103.7(16) . . ?
F4A Sb1A F2A 167.4(15) . . ?
F4A Sb1A F3A 89.7(17) . . ?
F4A Sb1A F5A 72.4(14) . . ?
F4A Sb1A F6A 93.0(14) . . ?
F5A Sb1A F1A 90.6(17) . . ?
F5A Sb1A F2A 95.0(14) . . ?
F5A Sb1A F3A 90.5(19) . . ?
F5A Sb1A F6A 165.4(16) . . ?
F6A Sb1A F1A 93.4(15) . . ?
F6A Sb1A F2A 99.6(14) . . ?
F1B Sb1B F2B 74.2(9) . . ?
F1B Sb1B F3B 89.2(8) . . ?
F1B Sb1B F4B 89.6(12) . . ?
F1B Sb1B F5B 156.6(9) . . ?
F1B Sb1B F6B 95.1(9) . . ?
F2B Sb1B F4B 94.6(13) . . ?
F2B Sb1B F5B 82.6(9) . . ?
F3B Sb1B F2B 163.0(9) . . ?
F3B Sb1B F4B 88.9(12) . . ?
F3B Sb1B F5B 114.1(9) . . ?
F4B Sb1B F5B 90.0(11) . . ?
F6B Sb1B F2B 87.5(10) . . ?
F6B Sb1B F3B 90.3(10) . . ?
F6B Sb1B F4B 175.1(13) . . ?
F6B Sb1B F5B 86.0(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
O1 C64 C65 C66 179.5(6) . . . . ?
O1 C64 C69 C68 179.8(6) . . . . ?
C64 C65 C66 C67 1.1(11) . . . . ?
C65 C64 C69 C68 -1.0(9) . . . . ?
C65 C66 C67 C68 -2.1(11) . . . . ?
C66 C67 C68 C69 1.4(10) . . . . ?
C67 C68 C69 C64 0.1(10) . . . . ?
C69 C64 C65 C66 0.5(9) . . . . ?
C70 O1 C64 C65 6.3(9) . . . . ?
C70 O1 C64 C69 -174.6(6) . . . . ?
N1 C1 C2 N2 7.0(7) . . . . ?
N1 C1 C2 C3 -176.2(5) . . . . ?
N1 C1 C6 N6 -11.9(9) . . . . ?
N1 C1 C6 C5 173.6(5) . . . . ?
N1 C7 C8 C9 -4.6(6) . . . . ?
N1 C7 C8 C32 167.5(6) . . . . ?
N1 C7 C31 C30 -20.1(10) . . . . ?
N1 C7 C31 C56 161.5(5) . . . . ?
N1 C7 C31 C56A 161.5(5) . . . . ?
N1 C10 C11 N2 20.4(7) . . . . ?
N1 C10 C11 C12 -157.9(7) . . . . ?
N2 C2 C3 N3 1.3(8) . . . . ?
N2 C2 C3 C4 179.5(5) . . . . ?
N2 C11 C12 C36 -169.0(7) . . . . ?
N2 C11 C12 C13 11.9(9) . . . . ?
N2 C11 C12 C13A -7.6(11) . . . . ?
N2 C14 C15 N3 -1(2) . . . . ?
N2 C14 C15 C16 -179.3(18) . . . . ?
N2 C14A C15A N3 6(3) . . . . ?
N2 C14A C15A C16A -174(3) . . . . ?
N3 C3 C4 N4 -3.4(8) . . . . ?
N3 C3 C4 C5 176.4(5) . . . . ?
N3 C18 C19 N4 -14.5(8) . . . . ?
N3 C18 C19 C20 168.3(7) . . . . ?
N3 C18 C17 C16 2.9(10) . . . . ?
N3 C18 C17 C42 176.3(10) . . . . ?
N3 C18 C17A C16A -9.6(15) . . . . ?
N3 C18 C17A C42A 170.2(16) . . . . ?
N3 C15 C16 C17 0.6(14) . . . . ?
N3 C15 C16 C40 -178.8(10) . . . . ?
N3 C15A C16A C17A -4(2) . . . . ?
N3 C15A C16A C40A -175.9(16) . . . . ?
N4 C4 C5 N5 -0.1(8) . . . . ?
N4 C4 C5 C6 179.6(5) . . . . ?
N4 C19 C20 C21 0.9(7) . . . . ?
N4 C19 C20 C44 175.6(6) . . . . ?
N4 C22 C23 N5 -1.0(8) . . . . ?
N4 C22 C23 C24 -179.1(7) . . . . ?
N5 C5 C6 N6 6.1(7) . . . . ?
N5 C5 C6 C1 -178.7(5) . . . . ?
N5 C23 C24 C25 0.5(7) . . . . ?
N5 C23 C24 C48 178.8(6) . . . . ?
N5 C26 C27 N6 22.6(8) . . . . ?
N5 C26 C27 C28 -154.5(6) . . . . ?
N6 C27 C28 C29 2.1(7) . . . . ?
N6 C27 C28 C52 -168.0(6) . . . . ?
N6 C30 C31 C7 -18.0(10) . . . . ?
N6 C30 C31 C56 160.4(5) . . . . ?
N6 C30 C31 C56A 160.4(5) . . . . ?
C1 N1 C7 C8 -156.6(5) . . . . ?
C1 N1 C7 C31 32.5(9) . . . . ?
C1 N1 C10 C9 158.8(5) . . . . ?
C1 N1 C10 C11 -21.3(8) . . . . ?
C1 C2 C3 N3 -175.7(5) . . . . ?
C1 C2 C3 C4 2.5(8) . . . . ?
C2 N2 C11 C10 -6.6(8) . . . . ?
C2 N2 C11 C12 172.2(5) . . . . ?
C2 N2 C14 C13 -179.4(8) . . . . ?
C2 N2 C14 C15 4(2) . . . . ?
C2 N2 C14A C13A -165.5(12) . . . . ?
C2 N2 C14A C15A 11(3) . . . . ?
C2 C1 C6 N6 173.6(5) . . . . ?
C2 C1 C6 C5 -1.0(8) . . . . ?
C2 C3 C4 N4 178.3(5) . . . . ?
C2 C3 C4 C5 -1.9(8) . . . . ?
C3 N3 C18 C19 10.3(9) . . . . ?
C3 N3 C18 C17 -178.7(7) . . . . ?
C3 N3 C18 C17A -154.5(9) . . . . ?
C3 N3 C15 C14 -1.6(16) . . . . ?
C3 N3 C15 C16 177.3(8) . . . . ?
C3 N3 C15A C14A -20(2) . . . . ?
C3 N3 C15A C16A 160.2(11) . . . . ?
C3 C4 C5 N5 -179.9(5) . . . . ?
C3 C4 C5 C6 -0.2(8) . . . . ?
C4 N4 C19 C18 11.0(8) . . . . ?
C4 N4 C19 C20 -170.9(5) . . . . ?
C4 N4 C22 C21 170.1(5) . . . . ?
C4 N4 C22 C23 -7.9(8) . . . . ?
C4 C5 C6 N6 -173.6(5) . . . . ?
C4 C5 C6 C1 1.6(8) . . . . ?
C5 N5 C23 C22 9.9(8) . . . . ?
C5 N5 C23 C24 -171.5(5) . . . . ?
C5 N5 C26 C25 170.3(5) . . . . ?
C5 N5 C26 C27 -12.9(8) . . . . ?
C6 N6 C27 C26 -18.8(8) . . . . ?
C6 N6 C27 C28 158.9(5) . . . . ?
C6 N6 C30 C29 -155.9(5) . . . . ?
C6 N6 C30 C31 32.9(9) . . . . ?
C6 C1 C2 N2 -177.9(5) . . . . ?
C6 C1 C2 C3 -1.1(8) . . . . ?
C7 N1 C1 C2 167.9(5) . . . . ?
C7 N1 C1 C6 -6.7(9) . . . . ?
C7 N1 C10 C9 -5.5(6) . . . . ?
C7 N1 C10 C11 174.4(5) . . . . ?
C7 C8 C9 C10 1.3(7) . . . . ?
C7 C8 C9 C34 173.8(6) . . . . ?
C7 C8 C32 C33 -77.0(8) . . . . ?
C7 C31 C56 C57 -68.8(14) . . . . ?
C7 C31 C56 C61 119.0(11) . . . . ?
C7 C31 C56A C57A -59(2) . . . . ?
C7 C31 C56A C61A 103.9(17) . . . . ?
C8 C7 C31 C30 170.9(6) . . . . ?
C8 C7 C31 C56 -7.4(9) . . . . ?
C8 C7 C31 C56A -7.4(9) . . . . ?
C8 C9 C10 N1 2.6(6) . . . . ?
C8 C9 C10 C11 -177.3(6) . . . . ?
C8 C9 C34 C35 -107.1(7) . . . . ?
C9 C8 C32 C33 94.1(7) . . . . ?
C9 C10 C11 N2 -159.8(6) . . . . ?
C9 C10 C11 C12 22.0(12) . . . . ?
C10 N1 C1 C2 7.2(7) . . . . ?
C10 N1 C1 C6 -167.4(5) . . . . ?
C10 N1 C7 C8 6.2(6) . . . . ?
C10 N1 C7 C31 -164.7(5) . . . . ?
C10 C9 C34 C35 64.2(8) . . . . ?
C10 C11 C12 C36 9.4(13) . . . . ?
C10 C11 C12 C13 -169.7(8) . . . . ?
C10 C11 C12 C13A 170.8(10) . . . . ?
C11 N2 C2 C1 -7.3(8) . . . . ?
C11 N2 C2 C3 175.7(5) . . . . ?
C11 N2 C14 C13 0.9(17) . . . . ?
C11 N2 C14 C15 -176.0(12) . . . . ?
C11 N2 C14A C13A 5(3) . . . . ?
C11 N2 C14A C15A -178.7(18) . . . . ?
C11 C12 C36 C37 59.8(10) . . . . ?
C11 C12 C13 C14 -11.5(13) . . . . ?
C11 C12 C13 C38 176.3(10) . . . . ?
C11 C12 C13A C14A 10.6(18) . . . . ?
C11 C12 C13A C38A -172.9(15) . . . . ?
C12 C13 C14 N2 6.6(17) . . . . ?
C12 C13 C14 C15 -177(2) . . . . ?
C12 C13 C38 C39 80.6(15) . . . . ?
C12 C13A C14A N2 -9(2) . . . . ?
C12 C13A C14A C15A 175(3) . . . . ?
C12 C13A C38A C39A -82(2) . . . . ?
C18 N3 C3 C2 177.1(6) . . . . ?
C18 N3 C3 C4 -1.1(8) . . . . ?
C18 N3 C15 C14 -177.8(12) . . . . ?
C18 N3 C15 C16 1.2(13) . . . . ?
C18 N3 C15A C14A 177.4(16) . . . . ?
C18 N3 C15A C16A -2(2) . . . . ?
C18 C19 C20 C21 178.3(7) . . . . ?
C18 C19 C20 C44 -7.0(13) . . . . ?
C18 C17 C42 C43 -74.2(14) . . . . ?
C18 C17A C42A C43A 95(2) . . . . ?
C19 N4 C4 C3 -2.1(8) . . . . ?
C19 N4 C4 C5 178.1(5) . . . . ?
C19 N4 C22 C21 -0.5(6) . . . . ?
C19 N4 C22 C23 -178.5(5) . . . . ?
C19 C18 C17 C16 171.0(8) . . . . ?
C19 C18 C17 C42 -15.5(17) . . . . ?
C19 C18 C17A C16A -171.2(10) . . . . ?
C19 C18 C17A C42A 9(3) . . . . ?
C19 C20 C21 C22 -1.2(7) . . . . ?
C19 C20 C21 C46 -178.6(6) . . . . ?
C19 C20 C44 C45 -83.5(9) . . . . ?
C20 C21 C22 N4 1.0(7) . . . . ?
C20 C21 C22 C23 178.3(7) . . . . ?
C20 C21 C46 C47 88.3(8) . . . . ?
C21 C20 C44 C45 90.5(8) . . . . ?
C21 C22 C23 N5 -178.2(7) . . . . ?
C21 C22 C23 C24 3.7(14) . . . . ?
C22 N4 C4 C3 -171.4(5) . . . . ?
C22 N4 C4 C5 8.8(8) . . . . ?
C22 N4 C19 C18 -178.4(5) . . . . ?
C22 N4 C19 C20 -0.3(6) . . . . ?
C22 C21 C46 C47 -88.4(9) . . . . ?
C22 C23 C24 C25 178.7(7) . . . . ?
C22 C23 C24 C48 -2.9(12) . . . . ?
C23 N5 C5 C4 -9.3(8) . . . . ?
C23 N5 C5 C6 170.9(5) . . . . ?
C23 N5 C26 C25 -3.1(6) . . . . ?
C23 N5 C26 C27 173.7(5) . . . . ?
C23 C24 C25 C26 -2.4(7) . . . . ?
C23 C24 C25 C50 170.6(6) . . . . ?
C23 C24 C48 C49 -90.1(8) . . . . ?
C24 C25 C26 N5 3.3(7) . . . . ?
C24 C25 C26 C27 -172.4(7) . . . . ?
C24 C25 C50 C51 -118.3(8) . . . . ?
C25 C24 C48 C49 88.0(8) . . . . ?
C25 C26 C27 N6 -161.9(7) . . . . ?
C25 C26 C27 C28 21.0(12) . . . . ?
C26 N5 C5 C4 178.1(5) . . . . ?
C26 N5 C5 C6 -1.6(8) . . . . ?
C26 N5 C23 C22 -177.0(5) . . . . ?
C26 N5 C23 C24 1.7(6) . . . . ?
C26 C25 C50 C51 53.3(10) . . . . ?
C26 C27 C28 C29 179.4(6) . . . . ?
C26 C27 C28 C52 9.3(11) . . . . ?
C27 N6 C6 C1 -170.7(5) . . . . ?
C27 N6 C6 C5 4.1(7) . . . . ?
C27 N6 C30 C29 8.5(6) . . . . ?
C27 N6 C30 C31 -162.6(6) . . . . ?
C27 C28 C29 C30 3.3(7) . . . . ?
C27 C28 C29 C54 -166.6(6) . . . . ?
C27 C28 C52 C53 58.0(10) . . . . ?
C28 C29 C30 N6 -7.3(7) . . . . ?
C28 C29 C30 C31 163.6(6) . . . . ?
C28 C29 C54 C55 89.7(9) . . . . ?
C29 C28 C52 C53 -110.4(8) . . . . ?
C29 C30 C31 C7 172.7(6) . . . . ?
C29 C30 C31 C56 -8.9(9) . . . . ?
C29 C30 C31 C56A -8.9(9) . . . . ?
C30 N6 C6 C1 -8.1(9) . . . . ?
C30 N6 C6 C5 166.6(5) . . . . ?
C30 N6 C27 C26 175.5(5) . . . . ?
C30 N6 C27 C28 -6.8(7) . . . . ?
C30 C29 C54 C55 -78.4(10) . . . . ?
C30 C31 C56 C57 112.6(14) . . . . ?
C30 C31 C56 C61 -59.6(12) . . . . ?
C30 C31 C56A C57A 123(2) . . . . ?
C30 C31 C56A C61A -74.6(18) . . . . ?
C31 C7 C8 C9 165.8(6) . . . . ?
C31 C7 C8 C32 -22.1(10) . . . . ?
C31 C56 C57 C58 -176.1(13) . . . . ?
C31 C56 C61 C60 177.3(11) . . . . ?
C31 C56A C57A C58A 177(2) . . . . ?
C31 C56A C61A C60A -175(2) . . . . ?
C32 C8 C9 C10 -171.5(5) . . . . ?
C32 C8 C9 C34 1.0(9) . . . . ?
C34 C9 C10 N1 -170.0(5) . . . . ?
C34 C9 C10 C11 10.2(10) . . . . ?
C36 C12 C13 C14 169.3(12) . . . . ?
C36 C12 C13 C38 -2.8(16) . . . . ?
C36 C12 C13A C14A 173.6(16) . . . . ?
C36 C12 C13A C38A -10(2) . . . . ?
C44 C20 C21 C22 -176.3(6) . . . . ?
C44 C20 C21 C46 6.3(9) . . . . ?
C46 C21 C22 N4 178.0(6) . . . . ?
C46 C21 C22 C23 -4.7(13) . . . . ?
C48 C24 C25 C26 179.2(6) . . . . ?
C48 C24 C25 C50 -7.8(10) . . . . ?
C50 C25 C26 N5 -169.2(6) . . . . ?
C50 C25 C26 C27 15.0(12) . . . . ?
C52 C28 C29 C30 173.4(6) . . . . ?
C52 C28 C29 C54 3.5(11) . . . . ?
C54 C29 C30 N6 162.2(6) . . . . ?
C54 C29 C30 C31 -26.9(11) . . . . ?
N7 C59 C60 C61 -178.6(14) . . . . ?
C13 C12 C36 C37 -121.2(10) . . . . ?
C13 C14 C15 N3 -176(2) . . . . ?
C13 C14 C15 C16 5(4) . . . . ?
C14 N2 C2 C1 173.1(13) . . . . ?
C14 N2 C2 C3 -3.9(15) . . . . ?
C14 N2 C11 C10 173.1(12) . . . . ?
C14 N2 C11 C12 -8.1(13) . . . . ?
C14 C13 C38 C39 -89.9(18) . . . . ?
C14 C15 C16 C17 179.3(17) . . . . ?
C14 C15 C16 C40 0(3) . . . . ?
C15 N3 C3 C2 1.4(11) . . . . ?
C15 N3 C3 C4 -176.8(9) . . . . ?
C15 N3 C18 C19 -173.5(8) . . . . ?
C15 N3 C18 C17 -2.5(10) . . . . ?
C15 C16 C17 C18 -2.2(13) . . . . ?
C15 C16 C17 C42 -175.9(11) . . . . ?
C15 C16 C40 C41 -91.6(16) . . . . ?
C16 C17 C42 C43 98.3(13) . . . . ?
C17 C18 C19 N4 178.4(9) . . . . ?
C17 C18 C19 C20 1.1(15) . . . . ?
C17 C16 C40 C41 89.1(13) . . . . ?
C38 C13 C14 N2 178.2(14) . . . . ?
C38 C13 C14 C15 -6(3) . . . . ?
C40 C16 C17 C18 177.3(9) . . . . ?
C40 C16 C17 C42 3.5(16) . . . . ?
C56 C57 C58 C59 0(3) . . . . ?
C57 C56 C61 C60 5(2) . . . . ?
C57 C58 C59 N7 179.9(17) . . . . ?
C57 C58 C59 C60 2(2) . . . . ?
C58 C59 C60 C61 -1(2) . . . . ?
C59 C60 C61 C56 -3(2) . . . . ?
C61 C56 C57 C58 -4(3) . . . . ?
C62 N7 C59 C58 0(2) . . . . ?
C62 N7 C59 C60 178.0(14) . . . . ?
C63 N7 C59 C58 -176.3(14) . . . . ?
C63 N7 C59 C60 2(2) . . . . ?
N7A C59A C60A C61A 180(3) . . . . ?
C13A C12 C36 C37 -99.1(12) . . . . ?
C13A C14A C15A N3 -178(3) . . . . ?
C13A C14A C15A C16A 1(6) . . . . ?
C14A N2 C2 C1 161.8(19) . . . . ?
C14A N2 C2 C3 -15(2) . . . . ?
C14A N2 C11 C10 -176.9(17) . . . . ?
C14A N2 C11 C12 1.9(18) . . . . ?
C14A C13A C38A C39A 94(3) . . . . ?
C14A C15A C16A C17A 177(3) . . . . ?
C14A C15A C16A C40A 5(4) . . . . ?
C15A N3 C3 C2 17.0(15) . . . . ?
C15A N3 C3 C4 -161.3(13) . . . . ?
C15A N3 C18 C19 172.5(12) . . . . ?
C15A N3 C18 C17A 7.7(15) . . . . ?
C15A C16A C17A C18 8(2) . . . . ?
C15A C16A C17A C42A -171.4(18) . . . . ?
C15A C16A C40A C41A 81(2) . . . . ?
C16A C17A C42A C43A -85(2) . . . . ?
C17A C18 C19 N4 145.9(12) . . . . ?
C17A C18 C19 C20 -31.4(16) . . . . ?
C17A C16A C40A C41A -90(2) . . . . ?
C38A C13A C14A N2 174(2) . . . . ?
C38A C13A C14A C15A -1(5) . . . . ?
C40A C16A C17A C18 -179.1(14) . . . . ?
C40A C16A C17A C42A 1(3) . . . . ?
C56A C57A C58A C59A -10(5) . . . . ?
C57A C56A C61A C60A -10(4) . . . . ?
C57A C58A C59A N7A -177(3) . . . . ?
C57A C58A C59A C60A 2(4) . . . . ?
C58A C59A C60A C61A 0(4) . . . . ?
C59A C60A C61A C56A 5(4) . . . . ?
C61A C56A C57A C58A 13(4) . . . . ?
C62A N7A C59A C58A 5(4) . . . . ?
C62A N7A C59A C60A -174(2) . . . . ?
C63A N7A C59A C58A -176(2) . . . . ?
C63A N7A C59A C60A 4(4) . . . . ?
Cl2A Cl3A C71A Cl1A -179(6) 3_776 . . . ?
Cl2A Cl3A C71A Cl2A -62(7) 3_776 . . . ?
Cl3A Cl2A C71A Cl1A 126(2) 3_776 . . . ?
Cl3A Cl2A C71A Cl3A 15(2) 3_776 . . . ?
Cl3A Cl3A C71A Cl1A -131.6(19) 3_776 . . . ?
Cl3A Cl3A C71A Cl2A -15(2) 3_776 . . . ?
Cl5A Cl6A C72A Cl4A -71(6) 3_666 . . . ?
Cl5A Cl6A C72A Cl5A 41(7) 3_666 . . . ?
Cl6A Cl5A C72A Cl4A 106(2) 3_666 . . . ?
Cl6A Cl5A C72A Cl6A -15(3) 3_666 . . . ?
Cl6A Cl6A C72A Cl4A -98(3) 3_666 . . . ?
Cl6A Cl6A C72A Cl5A 14(3) 3_666 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.427
_oxdiff_exptl_absorpt_empirical_full_min 0.840
