# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mi20004
_database_code_depnum_ccdc_archive 'CCDC 2116585'
loop_
_audit_author_name
_audit_author_address
'Marina Uzelac'
;University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2021-10-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H71 B2 Cs2 F2 N3'
_chemical_formula_sum            'C42 H71 B2 Cs2 F2 N3'
_chemical_formula_weight         943.45
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.5055(10)
_cell_length_b                   17.6861(18)
_cell_length_c                   24.528(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4557.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9284
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_T_max  0.4288
_exptl_absorpt_correction_T_min  0.3645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1084 before and 0.0956 after correction. The Ratio of minimum to maximum transmission is 0.8500. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1928
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.0770
-1.00 0.00 0.00 0.0290
0.00 0.00 1.00 0.0320
0.00 0.00 -1.00 0.0220
0.00 1.00 0.00 0.0840
0.00 -1.00 0.00 0.0480

_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            269071
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.411
_diffrn_reflns_theta_min         2.255
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8038
_reflns_number_total             8401
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 3476 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0235
_refine_ls_restrained_S_all      1.067
_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)+(0.0226P)²+4.9956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0560
_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.a Ternary CH refined with riding coordinates:
 C10(H10), C9(H9), C11(H11), C27(H27), C32(H32), C13(H13), C29(H29), C31(H31),
 C1(H1), C5(H5), C23(H23), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C30(H30A,H30B), C28(H28A,H28B), C8(H8A,H8B),
 C26(H26A,H26B), C7(H7A,H7B), C24(H24A,H24B), C6(H6A,H6B), C3(H3A,H3B), C2(H2A,
 H2B), C4(H4A,H4B), C22(H22A,H22B), C25(H25A,H25B), C21(H21A,H21B), C20(H20A,
 H20B)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C33(H33A,H33B,
 H33C), C42(H42A,H42B,H42C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,
 H38B,H38C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs2 Cs 0.44264(2) 0.49204(2) 0.26133(2) 0.02452(7) Uani 1 1 d . . . . .
Cs1 Cs 0.61806(3) 0.73094(2) 0.24382(2) 0.02732(8) Uani 1 1 d . . . . .
F2 F 0.5632(3) 0.61201(15) 0.32452(10) 0.0251(5) Uani 1 1 d . . . . .
F1 F 0.5005(3) 0.60740(14) 0.18335(10) 0.0232(5) Uani 1 1 d . . . . .
C10 C 0.3406(4) 0.7344(3) 0.13569(18) 0.0236(9) Uani 1 1 d . . . . .
H10 H 0.415089 0.738276 0.160915 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3443(5) 0.6515(3) 0.11272(18) 0.0225(10) Uani 1 1 d . . . . .
H9 H 0.332638 0.655920 0.072380 0.027 Uiso 1 1 calc R U . . .
N1 N 0.3929(5) 0.8457(2) 0.27150(18) 0.0404(11) Uani 1 1 d . . . . .
C11 C 0.2243(4) 0.7515(2) 0.17061(17) 0.0231(10) Uani 1 1 d . . . . .
H11 H 0.220874 0.804097 0.185572 0.028 Uiso 1 1 calc R U . . .
C27 C 0.7598(5) 0.5742(3) 0.37683(19) 0.0262(11) Uani 1 1 d . . . . .
H27 H 0.795163 0.571574 0.414638 0.031 Uiso 1 1 calc R U . . .
N3 N 0.3349(5) 0.3668(2) 0.34394(17) 0.0317(10) Uani 1 1 d . . . . .
C12 C 0.2144(5) 0.6877(3) 0.21411(19) 0.0265(10) Uani 1 1 d . . . . .
H12A H 0.296705 0.663930 0.223681 0.032 Uiso 1 1 calc R U . . .
H12B H 0.165478 0.701797 0.247090 0.032 Uiso 1 1 calc R U . . .
C37 C 0.3022(6) 0.8423(3) 0.2958(2) 0.0366(13) Uani 1 1 d . . . . .
C14 C 0.2305(5) 0.6026(3) 0.13387(19) 0.0255(10) Uani 1 1 d . . . . .
H14A H 0.183716 0.582374 0.102000 0.031 Uiso 1 1 calc R U . . .
H14B H 0.265310 0.558881 0.154244 0.031 Uiso 1 1 calc R U . . .
C32 C 0.8479(4) 0.6304(3) 0.3444(2) 0.0281(11) Uani 1 1 d . . . . .
H32 H 0.789545 0.667033 0.326054 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1363(5) 0.6440(3) 0.17056(18) 0.0271(11) Uani 1 1 d . . . . .
H13 H 0.065111 0.612378 0.185149 0.033 Uiso 1 1 calc R U . . .
C30 C 0.8262(4) 0.5441(3) 0.2642(2) 0.0310(10) Uani 1 1 d . . . . .
H30A H 0.738021 0.563730 0.264613 0.037 Uiso 1 1 calc R U . . .
H30B H 0.855314 0.533169 0.226631 0.037 Uiso 1 1 calc R U . . .
N2 N 0.7301(5) 0.8717(3) 0.3138(2) 0.0481(13) Uani 1 1 d . . . . .
C41 C 0.3158(5) 0.3659(3) 0.3889(2) 0.0324(12) Uani 1 1 d . . . . .
C15 C 0.0961(4) 0.7219(3) 0.14667(18) 0.0258(10) Uani 1 1 d . . . . .
C17 C 0.0700(5) 0.7276(3) 0.08585(19) 0.0331(11) Uani 1 1 d . . . . .
H17A H 0.062854 0.780923 0.075446 0.050 Uiso 1 1 calc R U . . .
H17B H -0.009707 0.701402 0.077270 0.050 Uiso 1 1 calc R U . . .
H17C H 0.140108 0.704136 0.065623 0.050 Uiso 1 1 calc R U . . .
C29 C 0.8513(4) 0.4797(3) 0.3054(2) 0.0304(11) Uani 1 1 d . . . . .
H29 H 0.851340 0.427464 0.289698 0.037 Uiso 1 1 calc R U . . .
C31 C 0.9214(4) 0.5907(3) 0.2986(2) 0.0296(11) Uani 1 1 d . . . . .
H31 H 0.978081 0.624673 0.276926 0.036 Uiso 1 1 calc R U . . .
B2 B 0.6134(5) 0.6070(4) 0.3828(2) 0.0267(11) Uani 1 1 d . . . . .
C18 C 0.3624(5) 0.7953(3) 0.0921(2) 0.0358(12) Uani 1 1 d . . . . .
H18A H 0.440872 0.784167 0.072089 0.054 Uiso 1 1 calc R U . . .
H18B H 0.369790 0.844878 0.109687 0.054 Uiso 1 1 calc R U . . .
H18C H 0.290318 0.795782 0.066733 0.054 Uiso 1 1 calc R U . . .
B1 B 0.4815(5) 0.6108(3) 0.12179(19) 0.0222(11) Uani 1 1 d . . . . .
C28 C 0.7624(4) 0.4919(3) 0.35414(18) 0.0274(10) Uani 1 1 d . . . . .
H28A H 0.788716 0.457359 0.383856 0.033 Uiso 1 1 calc R U . . .
H28B H 0.674963 0.477628 0.343205 0.033 Uiso 1 1 calc R U . . .
C16 C -0.0178(5) 0.7562(3) 0.1768(2) 0.0365(12) Uani 1 1 d . . . . .
H16A H -0.004651 0.751612 0.216232 0.055 Uiso 1 1 calc R U . . .
H16B H -0.095607 0.729116 0.166471 0.055 Uiso 1 1 calc R U . . .
H16C H -0.026155 0.809646 0.167029 0.055 Uiso 1 1 calc R U . . .
C33 C 1.0425(5) 0.5033(3) 0.3717(2) 0.0411(13) Uani 1 1 d . . . . .
H33A H 0.981974 0.519688 0.399701 0.062 Uiso 1 1 calc R U . . .
H33B H 1.120524 0.533431 0.374457 0.062 Uiso 1 1 calc R U . . .
H33C H 1.062847 0.449757 0.377019 0.062 Uiso 1 1 calc R U . . .
C42 C 0.2919(8) 0.3637(4) 0.4473(2) 0.061(2) Uani 1 1 d . . . . .
H42A H 0.204383 0.379960 0.454562 0.092 Uiso 1 1 calc R U . . .
H42B H 0.351395 0.397651 0.465941 0.092 Uiso 1 1 calc R U . . .
H42C H 0.303898 0.311983 0.460708 0.092 Uiso 1 1 calc R U . . .
C36 C 0.9839(4) 0.5143(3) 0.3158(2) 0.0337(12) Uani 1 1 d . . . . .
C34 C 1.0816(5) 0.4892(3) 0.2730(2) 0.0479(15) Uani 1 1 d . . . . .
H34A H 1.115932 0.439586 0.283146 0.072 Uiso 1 1 calc R U . . .
H34B H 1.150939 0.526120 0.271363 0.072 Uiso 1 1 calc R U . . .
H34C H 1.040281 0.485684 0.237297 0.072 Uiso 1 1 calc R U . . .
C39 C 0.7440(6) 0.8762(3) 0.3595(3) 0.0450(15) Uani 1 1 d . . . . .
C35 C 0.9342(6) 0.6772(3) 0.3806(3) 0.0450(14) Uani 1 1 d . . . . .
H35A H 0.882472 0.705881 0.406651 0.068 Uiso 1 1 calc R U . . .
H35B H 0.983653 0.712297 0.358098 0.068 Uiso 1 1 calc R U . . .
H35C H 0.992225 0.643715 0.400500 0.068 Uiso 1 1 calc R U . . .
C38 C 0.1854(6) 0.8373(4) 0.3273(3) 0.0565(18) Uani 1 1 d . . . . .
H38A H 0.112157 0.837912 0.302557 0.085 Uiso 1 1 calc R U . . .
H38B H 0.180111 0.880424 0.352257 0.085 Uiso 1 1 calc R U . . .
H38C H 0.185187 0.790155 0.348302 0.085 Uiso 1 1 calc R U . . .
C40 C 0.7593(9) 0.8810(4) 0.4185(3) 0.077(3) Uani 1 1 d . . . . .
H40A H 0.811116 0.925317 0.427564 0.116 Uiso 1 1 calc R U . . .
H40B H 0.801565 0.835207 0.431858 0.116 Uiso 1 1 calc R U . . .
H40C H 0.675481 0.885705 0.435705 0.116 Uiso 1 1 calc R U . . .
C1 C 0.4929(5) 0.5253(3) 0.09829(19) 0.0263(11) Uani 1 1 d . . . . .
H1 H 0.421516 0.494905 0.114045 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6188(5) 0.4882(3) 0.11592(18) 0.0320(11) Uani 1 1 d . . . . .
H8A H 0.616057 0.479910 0.155815 0.038 Uiso 1 1 calc R U . . .
H8B H 0.625031 0.438000 0.098296 0.038 Uiso 1 1 calc R U . . .
C5 C 0.6038(5) 0.6545(2) 0.09622(17) 0.0237(10) Uani 1 1 d . . . . .
H5 H 0.602947 0.707759 0.109851 0.028 Uiso 1 1 calc R U . . .
C26 C 0.4641(6) 0.7190(3) 0.4034(2) 0.0419(13) Uani 1 1 d . . . . .
H26A H 0.457267 0.768749 0.421588 0.050 Uiso 1 1 calc R U . . .
H26B H 0.447267 0.726906 0.364059 0.050 Uiso 1 1 calc R U . . .
C7 C 0.7388(5) 0.5330(3) 0.1024(2) 0.0345(12) Uani 1 1 d . . . . .
H7A H 0.758211 0.526762 0.063145 0.041 Uiso 1 1 calc R U . . .
H7B H 0.811048 0.511759 0.123313 0.041 Uiso 1 1 calc R U . . .
C24 C 0.3801(5) 0.5840(3) 0.4121(2) 0.0393(13) Uani 1 1 d . . . . .
H24A H 0.350997 0.576141 0.374078 0.047 Uiso 1 1 calc R U . . .
H24B H 0.324333 0.553301 0.435922 0.047 Uiso 1 1 calc R U . . .
C23 C 0.5167(5) 0.5530(3) 0.4169(2) 0.0329(12) Uani 1 1 d . . . . .
H23 H 0.519107 0.501036 0.400809 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7277(5) 0.6172(3) 0.1151(2) 0.0322(11) Uani 1 1 d . . . . .
H6A H 0.799978 0.643872 0.097736 0.039 Uiso 1 1 calc R U . . .
H6B H 0.735667 0.624236 0.155003 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5690(6) 0.5799(3) 0.00586(18) 0.0357(12) Uani 1 1 d . . . . .
H3A H 0.651802 0.553809 0.001903 0.043 Uiso 1 1 calc R U . . .
H3B H 0.535519 0.589349 -0.031252 0.043 Uiso 1 1 calc R U . . .
C2 C 0.4763(5) 0.5266(3) 0.03576(19) 0.0339(12) Uani 1 1 d . . . . .
H2A H 0.488259 0.474685 0.021573 0.041 Uiso 1 1 calc R U . . .
H2B H 0.388039 0.542199 0.027210 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5921(5) 0.6564(3) 0.03361(18) 0.0306(12) Uani 1 1 d . . . . .
H4A H 0.521209 0.690715 0.023853 0.037 Uiso 1 1 calc R U . . .
H4B H 0.671195 0.678451 0.018512 0.037 Uiso 1 1 calc R U . . .
C22 C 0.5632(6) 0.5487(4) 0.4764(2) 0.0448(14) Uani 1 1 d . . . . .
H22A H 0.500826 0.518845 0.497681 0.054 Uiso 1 1 calc R U . . .
H22B H 0.644933 0.520859 0.477085 0.054 Uiso 1 1 calc R U . . .
C25 C 0.3604(6) 0.6668(4) 0.4264(2) 0.0460(15) Uani 1 1 d . . . . .
H25A H 0.358542 0.672062 0.466571 0.055 Uiso 1 1 calc R U . . .
H25B H 0.276661 0.683302 0.412217 0.055 Uiso 1 1 calc R U . . .
C21 C 0.5821(6) 0.6241(4) 0.5046(2) 0.0575(19) Uani 1 1 d . . . . .
H21A H 0.634779 0.615779 0.537485 0.069 Uiso 1 1 calc R U . . .
H21B H 0.498012 0.642692 0.516881 0.069 Uiso 1 1 calc R U . . .
C19 C 0.6012(5) 0.6899(3) 0.4100(2) 0.0358(12) Uani 1 1 d . . . . .
H19 H 0.659278 0.725002 0.389941 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6451(6) 0.6864(4) 0.4702(2) 0.0507(16) Uani 1 1 d . . . . .
H20A H 0.738395 0.678692 0.470933 0.061 Uiso 1 1 calc R U . . .
H20B H 0.627302 0.735878 0.487499 0.061 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
Cs2 Cs1 4.6634(6) 3_645 ?
Cs2 Cs1 4.6295(5) . ?
Cs2 F2 2.917(3) . ?
Cs2 F1 2.862(2) . ?
Cs2 N1 3.214(5) 3_645 ?
Cs2 N3 3.209(4) . ?
Cs2 N2 3.350(5) 3_645 ?
Cs1 F2 2.945(3) . ?
Cs1 F1 2.915(3) . ?
Cs1 N1 3.190(5) . ?
Cs1 N3 3.264(4) 3_655 ?
Cs1 N2 3.244(5) . ?
F2 B2 1.526(5) . ?
F1 B1 1.524(5) . ?
C10 H10 1.0000 . ?
C10 C9 1.572(6) . ?
C10 C11 1.523(6) . ?
C10 C18 1.535(6) . ?
C9 H9 1.0000 . ?
C9 C14 1.564(6) . ?
C9 B1 1.627(7) . ?
N1 C37 1.125(7) . ?
C11 H11 1.0000 . ?
C11 C12 1.556(6) . ?
C11 C15 1.560(6) . ?
C27 H27 1.0000 . ?
C27 C32 1.573(6) . ?
C27 B2 1.650(7) . ?
C27 C28 1.560(7) . ?
N3 C41 1.121(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.553(6) . ?
C37 C38 1.453(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.526(7) . ?
C32 H32 1.0000 . ?
C32 C31 1.533(7) . ?
C32 C35 1.515(7) . ?
C13 H13 1.0000 . ?
C13 C15 1.555(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.544(6) . ?
C30 C31 1.547(7) . ?
N2 C39 1.133(8) . ?
C41 C42 1.455(7) . ?
C15 C17 1.520(6) . ?
C15 C16 1.532(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C28 1.533(7) . ?
C29 C36 1.542(7) . ?
C31 H31 1.0000 . ?
C31 C36 1.559(7) . ?
B2 C23 1.627(7) . ?
B2 C19 1.616(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
B1 C1 1.624(7) . ?
B1 C5 1.625(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C36 1.516(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C36 C34 1.533(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C39 C40 1.459(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C1 H1 1.0000 . ?
C1 C8 1.538(7) . ?
C1 C2 1.544(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.526(7) . ?
C5 H5 1.0000 . ?
C5 C6 1.530(7) . ?
C5 C4 1.541(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.535(8) . ?
C26 C19 1.538(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.527(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.540(7) . ?
C24 C25 1.521(9) . ?
C23 H23 1.0000 . ?
C23 C22 1.541(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.541(7) . ?
C3 C4 1.533(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.516(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.536(9) . ?
C19 H19 1.0000 . ?
C19 C20 1.549(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cs1 Cs2 Cs1 162.875(7) . 3_645 ?
F2 Cs2 Cs1 38.05(5) . . ?
F2 Cs2 Cs1 142.57(5) . 3_645 ?
F2 Cs2 N1 119.05(10) . 3_645 ?
F2 Cs2 N3 108.65(10) . . ?
F2 Cs2 N2 171.81(10) . 3_645 ?
F1 Cs2 Cs1 135.80(5) . 3_645 ?
F1 Cs2 Cs1 37.14(5) . . ?
F1 Cs2 F2 75.19(7) . . ?
F1 Cs2 N1 107.00(10) . 3_645 ?
F1 Cs2 N3 171.57(10) . . ?
F1 Cs2 N2 101.57(10) . 3_645 ?
N1 Cs2 Cs1 119.84(9) 3_645 . ?
N1 Cs2 Cs1 43.06(9) 3_645 3_645 ?
N1 Cs2 N2 69.00(12) 3_645 3_645 ?
N3 Cs2 Cs1 146.01(8) . . ?
N3 Cs2 Cs1 44.38(8) . 3_645 ?
N3 Cs2 N1 78.00(11) . 3_645 ?
N3 Cs2 N2 73.59(12) . 3_645 ?
N2 Cs2 Cs1 44.09(9) 3_645 3_645 ?
N2 Cs2 Cs1 138.13(9) 3_645 . ?
Cs2 Cs1 Cs2 148.411(8) . 3_655 ?
F2 Cs1 Cs2 134.31(5) . 3_655 ?
F2 Cs1 Cs2 37.62(5) . . ?
F2 Cs1 N1 99.57(10) . . ?
F2 Cs1 N3 177.07(10) . 3_655 ?
F2 Cs1 N2 105.27(11) . . ?
F1 Cs1 Cs2 132.10(5) . 3_655 ?
F1 Cs1 Cs2 36.35(5) . . ?
F1 Cs1 F2 73.96(7) . . ?
F1 Cs1 N1 105.73(10) . . ?
F1 Cs1 N3 106.29(9) . 3_655 ?
F1 Cs1 N2 176.19(12) . . ?
N1 Cs1 Cs2 105.43(8) . . ?
N1 Cs1 Cs2 43.46(8) . 3_655 ?
N1 Cs1 N3 77.53(12) . 3_655 ?
N1 Cs1 N2 70.62(13) . . ?
N3 Cs1 Cs2 142.51(8) 3_655 . ?
N3 Cs1 Cs2 43.43(7) 3_655 3_655 ?
N2 Cs1 Cs2 142.70(10) . . ?
N2 Cs1 Cs2 45.91(10) . 3_655 ?
N2 Cs1 N3 74.29(12) . 3_655 ?
Cs2 F2 Cs1 104.32(7) . . ?
B2 F2 Cs2 127.3(3) . . ?
B2 F2 Cs1 127.1(3) . . ?
Cs2 F1 Cs1 106.52(8) . . ?
B1 F1 Cs2 131.5(2) . . ?
B1 F1 Cs1 122.0(2) . . ?
C9 C10 H10 105.5 . . ?
C11 C10 H10 105.5 . . ?
C11 C10 C9 114.0(4) . . ?
C11 C10 C18 111.8(4) . . ?
C18 C10 H10 105.5 . . ?
C18 C10 C9 113.7(4) . . ?
C10 C9 H9 106.2 . . ?
C10 C9 B1 112.7(4) . . ?
C14 C9 C10 112.2(4) . . ?
C14 C9 H9 106.2 . . ?
C14 C9 B1 112.8(4) . . ?
B1 C9 H9 106.2 . . ?
Cs1 N1 Cs2 93.48(13) . 3_655 ?
C37 N1 Cs2 129.2(4) . 3_655 ?
C37 N1 Cs1 134.9(4) . . ?
C10 C11 H11 114.8 . . ?
C10 C11 C12 107.2(4) . . ?
C10 C11 C15 114.5(4) . . ?
C12 C11 H11 114.8 . . ?
C12 C11 C15 87.5(3) . . ?
C15 C11 H11 114.8 . . ?
C32 C27 H27 106.3 . . ?
C32 C27 B2 111.8(4) . . ?
B2 C27 H27 106.3 . . ?
C28 C27 H27 106.3 . . ?
C28 C27 C32 113.5(4) . . ?
C28 C27 B2 112.1(4) . . ?
Cs2 N3 Cs1 92.19(11) . 3_645 ?
C41 N3 Cs2 134.0(4) . . ?
C41 N3 Cs1 131.7(4) . 3_645 ?
C11 C12 H12A 114.4 . . ?
C11 C12 H12B 114.4 . . ?
H12A C12 H12B 111.5 . . ?
C13 C12 C11 85.7(3) . . ?
C13 C12 H12A 114.4 . . ?
C13 C12 H12B 114.4 . . ?
N1 C37 C38 179.6(8) . . ?
C9 C14 H14A 108.5 . . ?
C9 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C13 C14 C9 115.2(4) . . ?
C13 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
C27 C32 H32 106.0 . . ?
C31 C32 C27 112.2(4) . . ?
C31 C32 H32 106.0 . . ?
C35 C32 C27 113.6(4) . . ?
C35 C32 H32 106.0 . . ?
C35 C32 C31 112.2(4) . . ?
C12 C13 H13 115.3 . . ?
C12 C13 C15 87.8(3) . . ?
C14 C13 C12 107.6(4) . . ?
C14 C13 H13 115.3 . . ?
C14 C13 C15 112.3(4) . . ?
C15 C13 H13 115.3 . . ?
H30A C30 H30B 111.5 . . ?
C29 C30 H30A 114.4 . . ?
C29 C30 H30B 114.4 . . ?
C29 C30 C31 85.7(3) . . ?
C31 C30 H30A 114.4 . . ?
C31 C30 H30B 114.4 . . ?
Cs1 N2 Cs2 90.00(13) . 3_655 ?
C39 N2 Cs2 124.7(4) . 3_655 ?
C39 N2 Cs1 128.6(4) . . ?
N3 C41 C42 179.2(6) . . ?
C13 C15 C11 85.5(3) . . ?
C17 C15 C11 120.2(4) . . ?
C17 C15 C13 118.5(4) . . ?
C17 C15 C16 107.9(4) . . ?
C16 C15 C11 111.1(4) . . ?
C16 C15 C13 112.4(4) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C30 C29 H29 115.5 . . ?
C28 C29 C30 107.6(4) . . ?
C28 C29 H29 115.5 . . ?
C28 C29 C36 111.4(4) . . ?
C36 C29 C30 88.2(4) . . ?
C36 C29 H29 115.5 . . ?
C32 C31 C30 108.6(4) . . ?
C32 C31 H31 114.5 . . ?
C32 C31 C36 114.3(4) . . ?
C30 C31 H31 114.5 . . ?
C30 C31 C36 87.6(4) . . ?
C36 C31 H31 114.5 . . ?
F2 B2 C27 105.1(4) . . ?
F2 B2 C23 107.4(4) . . ?
F2 B2 C19 107.8(4) . . ?
C23 B2 C27 115.0(4) . . ?
C19 B2 C27 115.4(4) . . ?
C19 B2 C23 105.7(4) . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F1 B1 C9 105.6(4) . . ?
F1 B1 C1 107.8(4) . . ?
F1 B1 C5 107.3(4) . . ?
C1 B1 C9 115.4(4) . . ?
C1 B1 C5 104.3(4) . . ?
C5 B1 C9 116.0(4) . . ?
C27 C28 H28A 108.5 . . ?
C27 C28 H28B 108.5 . . ?
C29 C28 C27 114.9(4) . . ?
C29 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C33 H33A 109.5 . . ?
C36 C33 H33B 109.5 . . ?
C36 C33 H33C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C29 C36 C31 85.4(3) . . ?
C33 C36 C29 117.7(4) . . ?
C33 C36 C31 121.7(5) . . ?
C33 C36 C34 108.0(4) . . ?
C34 C36 C29 112.1(5) . . ?
C34 C36 C31 110.4(4) . . ?
Cs2 C34 H34A 70.3 1_655 . ?
Cs2 C34 H34B 41.1 1_655 . ?
Cs2 C34 H34C 112.0 1_655 . ?
C36 C34 Cs2 135.7(4) . 1_655 ?
C36 C34 H34A 109.5 . . ?
C36 C34 H34B 109.5 . . ?
C36 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C39 C40 178.7(8) . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
B1 C1 H1 107.9 . . ?
C8 C1 B1 111.1(4) . . ?
C8 C1 H1 107.9 . . ?
C8 C1 C2 112.5(4) . . ?
C2 C1 B1 109.3(4) . . ?
C2 C1 H1 107.9 . . ?
C1 C8 H8A 108.4 . . ?
C1 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C7 C8 C1 115.4(4) . . ?
C7 C8 H8A 108.4 . . ?
C7 C8 H8B 108.4 . . ?
B1 C5 H5 108.2 . . ?
C6 C5 B1 110.5(4) . . ?
C6 C5 H5 108.2 . . ?
C6 C5 C4 112.3(4) . . ?
C4 C5 B1 109.4(4) . . ?
C4 C5 H5 108.2 . . ?
H26A C26 H26B 107.5 . . ?
C25 C26 H26A 108.5 . . ?
C25 C26 H26B 108.5 . . ?
C25 C26 C19 115.1(5) . . ?
C19 C26 H26A 108.5 . . ?
C19 C26 H26B 108.5 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C8 C7 C6 113.5(4) . . ?
H7A C7 H7B 107.7 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H24A C24 H24B 107.3 . . ?
C23 C24 H24A 108.1 . . ?
C23 C24 H24B 108.1 . . ?
C25 C24 H24A 108.1 . . ?
C25 C24 H24B 108.1 . . ?
C25 C24 C23 116.9(5) . . ?
B2 C23 H23 108.7 . . ?
C24 C23 B2 109.5(4) . . ?
C24 C23 H23 108.7 . . ?
C24 C23 C22 112.7(5) . . ?
C22 C23 B2 108.5(4) . . ?
C22 C23 H23 108.7 . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
C7 C6 C5 115.0(4) . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
H3A C3 H3B 107.5 . . ?
C2 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
C4 C3 C2 115.4(4) . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C3 C2 C1 114.3(4) . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C3 C4 C5 115.8(4) . . ?
C3 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
C21 C22 C23 115.5(5) . . ?
C21 C22 H22A 108.4 . . ?
C21 C22 H22B 108.4 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C24 C25 C26 113.4(5) . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C22 C21 C20 116.0(5) . . ?
H21A C21 H21B 107.4 . . ?
C20 C21 H21A 108.3 . . ?
C20 C21 H21B 108.3 . . ?
B2 C19 H19 108.2 . . ?
C26 C19 B2 109.5(4) . . ?
C26 C19 H19 108.2 . . ?
C26 C19 C20 113.1(5) . . ?
C20 C19 B2 109.5(5) . . ?
C20 C19 H19 108.2 . . ?
C21 C20 C19 115.0(5) . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C19 C20 H20A 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?

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
Cs2 F2 B2 C27 85.9(4) . . . . ?
Cs2 F2 B2 C23 -37.0(5) . . . . ?
Cs2 F2 B2 C19 -150.5(3) . . . . ?
Cs2 F1 B1 C9 93.2(4) . . . . ?
Cs2 F1 B1 C1 -30.6(5) . . . . ?
Cs2 F1 B1 C5 -142.5(3) . . . . ?
Cs1 F2 B2 C27 -78.9(4) . . . . ?
Cs1 F2 B2 C23 158.2(3) . . . . ?
Cs1 F2 B2 C19 44.7(5) . . . . ?
Cs1 F1 B1 C9 -88.0(3) . . . . ?
Cs1 F1 B1 C1 148.2(3) . . . . ?
Cs1 F1 B1 C5 36.3(4) . . . . ?
F2 B2 C23 C24 -55.1(6) . . . . ?
F2 B2 C23 C22 -178.5(4) . . . . ?
F2 B2 C19 C26 52.6(5) . . . . ?
F2 B2 C19 C20 177.2(4) . . . . ?
F1 B1 C1 C8 -54.3(5) . . . . ?
F1 B1 C1 C2 -179.1(4) . . . . ?
F1 B1 C5 C6 53.4(5) . . . . ?
F1 B1 C5 C4 177.6(4) . . . . ?
C10 C9 C14 C13 2.0(6) . . . . ?
C10 C9 B1 F1 61.9(4) . . . . ?
C10 C9 B1 C1 -179.2(4) . . . . ?
C10 C9 B1 C5 -56.8(5) . . . . ?
C10 C11 C12 C13 -87.6(4) . . . . ?
C10 C11 C15 C13 80.5(4) . . . . ?
C10 C11 C15 C17 -40.0(6) . . . . ?
C10 C11 C15 C16 -167.2(4) . . . . ?
C9 C10 C11 C12 51.0(5) . . . . ?
C9 C10 C11 C15 -44.2(5) . . . . ?
C9 C14 C13 C12 -47.8(5) . . . . ?
C9 C14 C13 C15 47.2(5) . . . . ?
C9 B1 C1 C8 -172.0(4) . . . . ?
C9 B1 C1 C2 63.2(5) . . . . ?
C9 B1 C5 C6 171.2(4) . . . . ?
C9 B1 C5 C4 -64.7(5) . . . . ?
C11 C10 C9 C14 -3.5(5) . . . . ?
C11 C10 C9 B1 -132.1(4) . . . . ?
C11 C12 C13 C14 85.4(4) . . . . ?
C11 C12 C13 C15 -27.3(3) . . . . ?
C27 C32 C31 C30 50.3(5) . . . . ?
C27 C32 C31 C36 -45.6(5) . . . . ?
C27 B2 C23 C24 -171.6(4) . . . . ?
C27 B2 C23 C22 65.0(6) . . . . ?
C27 B2 C19 C26 169.7(4) . . . . ?
C27 B2 C19 C20 -65.7(6) . . . . ?
C12 C11 C15 C13 -27.2(3) . . . . ?
C12 C11 C15 C17 -147.8(5) . . . . ?
C12 C11 C15 C16 85.0(4) . . . . ?
C12 C13 C15 C11 27.3(3) . . . . ?
C12 C13 C15 C17 149.4(4) . . . . ?
C12 C13 C15 C16 -83.7(4) . . . . ?
C14 C9 B1 F1 -66.4(5) . . . . ?
C14 C9 B1 C1 52.5(5) . . . . ?
C14 C9 B1 C5 174.9(4) . . . . ?
C14 C13 C15 C11 -80.8(4) . . . . ?
C14 C13 C15 C17 41.2(6) . . . . ?
C14 C13 C15 C16 168.2(4) . . . . ?
C32 C27 B2 F2 63.3(5) . . . . ?
C32 C27 B2 C23 -178.9(4) . . . . ?
C32 C27 B2 C19 -55.4(5) . . . . ?
C32 C27 C28 C29 1.1(6) . . . . ?
C32 C31 C36 C29 82.5(5) . . . . ?
C32 C31 C36 C33 -37.5(6) . . . . ?
C32 C31 C36 C34 -165.6(4) . . . . ?
C30 C29 C28 C27 -47.4(5) . . . . ?
C30 C29 C36 C31 26.8(4) . . . . ?
C30 C29 C36 C33 150.4(5) . . . . ?
C30 C29 C36 C34 -83.4(4) . . . . ?
C30 C31 C36 C29 -26.8(3) . . . . ?
C30 C31 C36 C33 -146.7(4) . . . . ?
C30 C31 C36 C34 85.1(5) . . . . ?
C15 C11 C12 C13 27.2(3) . . . . ?
C29 C30 C31 C32 -88.1(4) . . . . ?
C29 C30 C31 C36 26.7(3) . . . . ?
C29 C36 C34 Cs2 -164.5(3) . . . 1_655 ?
C31 C30 C29 C28 84.9(4) . . . . ?
C31 C30 C29 C36 -27.0(4) . . . . ?
C31 C36 C34 Cs2 102.1(5) . . . 1_655 ?
B2 C27 C32 C31 -130.2(4) . . . . ?
B2 C27 C32 C35 101.2(5) . . . . ?
B2 C27 C28 C29 128.9(4) . . . . ?
B2 C23 C22 C21 54.1(7) . . . . ?
B2 C19 C20 C21 -51.5(7) . . . . ?
C18 C10 C9 C14 -133.3(4) . . . . ?
C18 C10 C9 B1 98.1(5) . . . . ?
C18 C10 C11 C12 -178.3(4) . . . . ?
C18 C10 C11 C15 86.5(5) . . . . ?
B1 C9 C14 C13 130.5(4) . . . . ?
B1 C1 C8 C7 -53.6(5) . . . . ?
B1 C1 C2 C3 55.3(6) . . . . ?
B1 C5 C6 C7 56.1(5) . . . . ?
B1 C5 C4 C3 -52.4(6) . . . . ?
C28 C27 C32 C31 -2.2(6) . . . . ?
C28 C27 C32 C35 -130.8(5) . . . . ?
C28 C27 B2 F2 -65.5(5) . . . . ?
C28 C27 B2 C23 52.4(5) . . . . ?
C28 C27 B2 C19 175.9(4) . . . . ?
C28 C29 C36 C31 -81.4(4) . . . . ?
C28 C29 C36 C33 42.2(6) . . . . ?
C28 C29 C36 C34 168.4(4) . . . . ?
C33 C36 C34 Cs2 -33.1(6) . . . 1_655 ?
C36 C29 C28 C27 47.8(5) . . . . ?
C35 C32 C31 C30 179.7(4) . . . . ?
C35 C32 C31 C36 83.8(5) . . . . ?
C1 B1 C5 C6 -60.8(4) . . . . ?
C1 B1 C5 C4 63.4(5) . . . . ?
C1 C8 C7 C6 44.1(6) . . . . ?
C8 C1 C2 C3 -68.7(5) . . . . ?
C8 C7 C6 C5 -45.5(6) . . . . ?
C5 B1 C1 C8 59.5(5) . . . . ?
C5 B1 C1 C2 -65.2(5) . . . . ?
C26 C19 C20 C21 71.0(7) . . . . ?
C24 C23 C22 C21 -67.3(7) . . . . ?
C23 B2 C19 C26 -62.1(5) . . . . ?
C23 B2 C19 C20 62.6(6) . . . . ?
C23 C24 C25 C26 43.1(7) . . . . ?
C23 C22 C21 C20 -41.7(8) . . . . ?
C6 C5 C4 C3 70.7(6) . . . . ?
C2 C1 C8 C7 69.3(5) . . . . ?
C2 C3 C4 C5 39.9(7) . . . . ?
C4 C5 C6 C7 -66.3(6) . . . . ?
C4 C3 C2 C1 -41.0(6) . . . . ?
C22 C21 C20 C19 40.0(8) . . . . ?
C25 C26 C19 B2 55.9(6) . . . . ?
C25 C26 C19 C20 -66.6(7) . . . . ?
C25 C24 C23 B2 -52.5(6) . . . . ?
C25 C24 C23 C22 68.4(6) . . . . ?
C19 B2 C23 C24 59.9(5) . . . . ?
C19 B2 C23 C22 -63.5(5) . . . . ?
C19 C26 C25 C24 -44.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
