# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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. 
# 
#######################################################################

data_mo_20220615sq_bo_0m_a_pl_sq
_database_code_depnum_ccdc_archive 'CCDC 2223269'
loop_
_audit_author_name
_audit_author_address
'Qing Shen'
;State Key Laboratory of Silicon Materials, Zhejiang University
China
;
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-01-17 downloaded from the CCDC.
;
_audit_creation_date             2022-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H106 F4 N4 O2 S4'
_chemical_formula_sum            'C96 H106 F4 N4 O2 S4'
_chemical_formula_weight         1552.08
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8781(18)
_cell_length_b                   15.012(3)
_cell_length_c                   17.814(3)
_cell_angle_alpha                107.454(8)
_cell_angle_beta                 104.766(7)
_cell_angle_gamma                99.560(8)
_cell_volume                     2351.1(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5188
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.765
_cell_measurement_theta_min      2.162
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1426 before and 0.1009 after correction. The Ratio of minimum to maximum transmission is 0.5956. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1286
_diffrn_reflns_av_unetI/netI     0.1341
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30554
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         2.162
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3792
_reflns_number_total             7950
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         7950
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.2000
_refine_ls_R_factor_gt           0.1254
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3220
_refine_ls_wR_factor_ref         0.3837
_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
 C39-C38 = C41-C38 = C42-C41 = C43-C42 = C44-C43 = C44-C15 = C40-C39 = C40-
 C0AA = C1AA-C0AA = C38-C37
 1.54 with sigma of 0.02
 C40-C1AA
 2.8 with sigma of 0.02
 C2AA-C15
 1.54 with sigma of 0.02
 C43-C15
 2.5 with sigma of 0.02
 C44-C2AA
 2.5 with sigma of 0.02
3. Rigid bond restraints
 C2AA, C15, C1AA, C0AA, C15, C44, C37, C38, C39, C40, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C2AA \\sim C15 \\sim C1AA \\sim C0AA \\sim C15 \\sim C44 \\sim C37 \\sim C38
\\sim C39 \\sim C40 \\sim C41: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2AA) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C0AA)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Riding coordinates:
 C1AA(H1AA,H1AB,H1AC), C2AA(H2AA,H2AB,H15C)
5.b Ternary CH refined with riding coordinates:
 C00I(H00I), C31(H31), C34(H34), C38(H38)
5.c Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,
 H42B), C43(H43A,H43B), C44(H44A,H44B), C0AA(H0AA,H0AB), C15(H15A,H15B)
5.d Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C8(H8), C11(H11), C19(H19), C22(H22), C27(H27), C29(H29)
5.e Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C017(H01D,H01E,H01F), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_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
S45 S 0.45205(17) 0.31686(12) 0.51200(11) 0.0627(6) Uani 1 1 d . . . . .
S46 S 0.05388(16) 0.08694(12) 0.42603(10) 0.0616(6) Uani 1 1 d . . . . .
F13 F 1.3013(5) 0.7460(3) 0.6968(3) 0.1056(15) Uani 1 1 d . . . . .
F14 F 1.2258(5) 0.6715(4) 0.8010(3) 0.1165(17) Uani 1 1 d . . . . .
O004 O 0.6957(5) 0.4479(4) 0.6155(3) 0.0866(16) Uani 1 1 d . . . . .
N15 N 1.0445(7) 0.6853(5) 0.4046(4) 0.097(2) Uani 1 1 d . . . . .
N16 N 0.6107(9) 0.5179(6) 0.2798(5) 0.110(3) Uani 1 1 d . . . . .
C1 C 0.7122(7) 0.4844(5) 0.4944(5) 0.0637(18) Uani 1 1 d . . . . .
C00I C 0.3853(7) -0.0269(5) 0.5914(4) 0.0666(18) Uani 1 1 d . . . . .
H00I H 0.351772 0.001524 0.548195 0.080 Uiso 1 1 calc R . . . .
C2 C 0.7059(10) 0.5424(6) 0.3418(7) 0.085(2) Uani 1 1 d . . . . .
C00O C 0.5861(7) 0.4256(5) 0.4341(5) 0.0663(18) Uani 1 1 d . . . . .
H00O H 0.574482 0.434498 0.382420 0.080 Uiso 1 1 calc R . . . .
C3 C 0.9457(8) 0.6377(5) 0.4110(5) 0.078(2) Uani 1 1 d . . . . .
C013 C 0.5461(8) 0.0068(9) 0.6234(6) 0.122(4) Uani 1 1 d . . . . .
H01A H 0.584129 -0.006929 0.576662 0.183 Uiso 1 1 calc GR . . . .
H01B H 0.584281 -0.026983 0.659988 0.183 Uiso 1 1 calc GR . . . .
H01C H 0.576021 0.076669 0.654797 0.183 Uiso 1 1 calc GR . . . .
C4 C 0.8242(8) 0.5767(5) 0.4167(5) 0.0680(19) Uani 1 1 d . . . . .
C017 C 0.3331(12) -0.1342(7) 0.5493(7) 0.127(4) Uani 1 1 d . . . . .
H01D H 0.365000 -0.154015 0.500401 0.190 Uiso 1 1 calc GR . . . .
H01E H 0.226925 -0.154016 0.531770 0.190 Uiso 1 1 calc GR . . . .
H01F H 0.373232 -0.165183 0.587901 0.190 Uiso 1 1 calc GR . . . .
C5 C 0.8257(7) 0.5536(5) 0.4855(4) 0.0640(18) Uani 1 1 d . . . . .
C6 C 0.9479(8) 0.5942(5) 0.5647(5) 0.0714(19) Uani 1 1 d . . . . .
C7 C 0.9069(8) 0.5556(5) 0.6212(5) 0.076(2) Uani 1 1 d . . . . .
C8 C 0.9974(9) 0.5793(6) 0.7021(6) 0.089(2) Uani 1 1 d . . . . .
H8 H 0.970520 0.553514 0.740431 0.107 Uiso 1 1 calc R . . . .
C9 C 1.1342(9) 0.6457(6) 0.7227(6) 0.091(2) Uani 1 1 d . . . . .
C10 C 1.1684(8) 0.6829(6) 0.6696(6) 0.086(2) Uani 1 1 d . . . . .
C11 C 1.0813(8) 0.6606(5) 0.5905(5) 0.075(2) Uani 1 1 d . . . . .
H11 H 1.110476 0.689319 0.554386 0.090 Uiso 1 1 calc R . . . .
C12 C 0.7623(7) 0.4910(5) 0.5815(5) 0.0717(19) Uani 1 1 d . . . . .
C17 C 0.4696(7) 0.3549(4) 0.4310(4) 0.0621(17) Uani 1 1 d . . . . .
C18 C 0.3487(8) 0.3033(5) 0.3568(5) 0.0708(19) Uani 1 1 d . . . . .
C19 C 0.2507(7) 0.2350(5) 0.3699(4) 0.0629(17) Uani 1 1 d . . . . .
H19 H 0.164777 0.192842 0.327263 0.075 Uiso 1 1 calc R . . . .
C20 C 0.2889(6) 0.2340(4) 0.4494(4) 0.0554(16) Uani 1 1 d . . . . .
C21 C 0.2186(6) 0.1714(4) 0.4846(4) 0.0555(16) Uani 1 1 d . . . . .
C22 C 0.2712(7) 0.1658(5) 0.5605(4) 0.0600(16) Uani 1 1 d . . . . .
H22 H 0.359483 0.207518 0.601280 0.072 Uiso 1 1 calc R . . . .
C23 C 0.1813(6) 0.0917(4) 0.5731(4) 0.0587(16) Uani 1 1 d . . . . .
C24 C 0.0572(6) 0.0399(4) 0.5050(4) 0.0541(15) Uani 1 1 d . . . . .
C25 C 0.2213(7) 0.0701(5) 0.6508(4) 0.0616(17) Uani 1 1 d . . . . .
C26 C 0.3176(6) 0.0095(5) 0.6580(4) 0.0611(17) Uani 1 1 d . . . . .
C27 C 0.3493(7) -0.0144(5) 0.7282(4) 0.0668(19) Uani 1 1 d . . . . .
H27 H 0.413469 -0.054473 0.733422 0.080 Uiso 1 1 calc R . . . .
C28 C 0.2920(7) 0.0171(6) 0.7908(4) 0.075(2) Uani 1 1 d . . . . .
C29 C 0.2013(7) 0.0787(5) 0.7841(4) 0.0703(19) Uani 1 1 d . . . . .
H29 H 0.162513 0.101908 0.827580 0.084 Uiso 1 1 calc R . . . .
C30 C 0.1666(7) 0.1067(5) 0.7155(4) 0.0684(19) Uani 1 1 d . . . . .
C31 C 0.0739(8) 0.1774(6) 0.7122(5) 0.077(2) Uani 1 1 d . . . . .
H31 H 0.041603 0.174258 0.653245 0.093 Uiso 1 1 calc R . . . .
C32 C -0.0618(11) 0.1536(8) 0.7345(8) 0.125(4) Uani 1 1 d . . . . .
H32A H -0.111138 0.084642 0.705115 0.188 Uiso 1 1 calc GR . . . .
H32B H -0.126730 0.192211 0.718170 0.188 Uiso 1 1 calc GR . . . .
H32C H -0.035752 0.168528 0.794611 0.188 Uiso 1 1 calc GR . . . .
C33 C 0.1621(11) 0.2813(6) 0.7652(6) 0.117(3) Uani 1 1 d . . . . .
H33A H 0.253266 0.294179 0.753085 0.176 Uiso 1 1 calc GR . . . .
H33B H 0.183401 0.290284 0.824196 0.176 Uiso 1 1 calc GR . . . .
H33C H 0.106365 0.326134 0.752315 0.176 Uiso 1 1 calc GR . . . .
C34 C 0.3210(9) -0.0181(8) 0.8635(6) 0.097(3) Uani 1 1 d . . . . .
H34 H 0.401438 -0.050359 0.861332 0.116 Uiso 1 1 calc R . . . .
C35 C 0.3734(13) 0.0668(9) 0.9486(6) 0.139(4) Uani 1 1 d . . . . .
H35A H 0.442275 0.120666 0.946854 0.208 Uiso 1 1 calc GR . . . .
H35B H 0.421009 0.045051 0.992632 0.208 Uiso 1 1 calc GR . . . .
H35C H 0.289899 0.088381 0.960011 0.208 Uiso 1 1 calc GR . . . .
C36 C 0.1908(12) -0.0930(9) 0.8556(7) 0.129(4) Uani 1 1 d . . . . .
H36A H 0.171294 -0.150477 0.806111 0.194 Uiso 1 1 calc GR . . . .
H36B H 0.106234 -0.066358 0.850426 0.194 Uiso 1 1 calc GR . . . .
H36C H 0.210212 -0.110933 0.905112 0.194 Uiso 1 1 calc GR . . . .
C37 C 0.3313(9) 0.3183(6) 0.2765(5) 0.096(2) Uani 1 1 d D U . . .
H37A H 0.428826 0.341533 0.273411 0.116 Uiso 1 1 calc R . . . .
H37B H 0.280847 0.369968 0.275919 0.116 Uiso 1 1 calc R . . . .
C38 C 0.2481(12) 0.2297(8) 0.1998(6) 0.126(3) Uani 1 1 d D U . . .
H38 H 0.150227 0.206377 0.203756 0.151 Uiso 1 1 calc R . . . .
C39 C 0.2262(14) 0.2625(10) 0.1232(7) 0.149(3) Uani 1 1 d D U . . .
H39A H 0.175963 0.205086 0.071819 0.179 Uiso 1 1 calc R . . . .
H39B H 0.162822 0.307165 0.126950 0.179 Uiso 1 1 calc R . . . .
C40 C 0.3613(15) 0.3104(11) 0.1173(8) 0.172(4) Uani 1 1 d D U . . .
H40A H 0.429719 0.269292 0.120684 0.206 Uiso 1 1 calc R . . . .
H40B H 0.405474 0.372431 0.164954 0.206 Uiso 1 1 calc R . . . .
C41 C 0.3187(13) 0.1454(8) 0.1879(7) 0.121(3) Uani 1 1 d D U . . .
H41A H 0.394664 0.155209 0.161890 0.145 Uiso 1 1 calc R . . . .
H41B H 0.363390 0.139460 0.241983 0.145 Uiso 1 1 calc R . . . .
C42 C 0.1983(11) 0.0566(13) 0.1320(7) 0.172(7) Uani 1 1 d D . . . .
H42A H 0.160675 0.061970 0.076823 0.206 Uiso 1 1 calc R . . . .
H42B H 0.117990 0.053165 0.155633 0.206 Uiso 1 1 calc R . . . .
C43 C 0.2473(11) -0.0358(10) 0.1210(7) 0.138(5) Uani 1 1 d D . . . .
H43A H 0.332305 -0.030071 0.101220 0.166 Uiso 1 1 calc R . . . .
H43B H 0.278804 -0.043091 0.175699 0.166 Uiso 1 1 calc R . . . .
C44 C 0.1313(17) -0.1253(13) 0.0606(10) 0.220(6) Uani 1 1 d D U . . .
H44A H 0.082795 -0.111749 0.010836 0.264 Uiso 1 1 calc R . . . .
H44B H 0.057531 -0.140077 0.086767 0.264 Uiso 1 1 calc R . . . .
C1AA C 0.463(2) 0.3716(18) 0.0057(13) 0.272(8) Uani 1 1 d D U . . .
H1AA H 0.553333 0.377992 0.048029 0.408 Uiso 1 1 d R . . . .
H1AB H 0.455204 0.435812 0.005709 0.408 Uiso 1 1 d R . . . .
H1AC H 0.462924 0.331792 -0.049141 0.408 Uiso 1 1 d R . . . .
C0AA C 0.3366(18) 0.3312(13) 0.0309(10) 0.206(5) Uani 1 1 d D U . . .
H0AA H 0.279434 0.269381 -0.014724 0.247 Uiso 1 1 calc R . . . .
H0AB H 0.273909 0.376325 0.031845 0.247 Uiso 1 1 calc R . . . .
C15 C 0.187(3) -0.2133(13) 0.0332(12) 0.267(7) Uani 1 1 d D U . . .
H15A H 0.104055 -0.271565 0.007909 0.320 Uiso 1 1 calc R . . . .
H15B H 0.230063 -0.208829 -0.010577 0.320 Uiso 1 1 calc R . . . .
C2AA C 0.297(3) -0.226(2) 0.1001(17) 0.335(10) Uani 1 1 d D U . . .
H2AA H 0.339949 -0.265381 0.130080 0.503 Uiso 1 1 d R . . . .
H2AB H 0.363419 -0.161631 0.120800 0.503 Uiso 1 1 d R . . . .
H15C H 0.280809 -0.257461 0.040540 0.503 Uiso 1 1 d R . . . .


_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
S45 C17 1.740(6) . ?
S45 C20 1.724(6) . ?
S46 C21 1.732(6) . ?
S46 C24 1.749(6) . ?
F13 C10 1.358(8) . ?
F14 C9 1.353(9) . ?
O004 C12 1.230(8) . ?
N15 C3 1.161(8) . ?
N16 C2 1.163(10) . ?
C1 C00O 1.367(9) . ?
C1 C5 1.471(8) . ?
C1 C12 1.471(10) . ?
C00I H00I 1.0000 . ?
C00I C013 1.484(9) . ?
C00I C017 1.492(11) . ?
C00I C26 1.512(9) . ?
C2 C4 1.416(13) . ?
C00O H00O 0.9500 . ?
C00O C17 1.408(8) . ?
C3 C4 1.430(9) . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
C4 C5 1.366(9) . ?
C017 H01D 0.9800 . ?
C017 H01E 0.9800 . ?
C017 H01F 0.9800 . ?
C5 C6 1.480(10) . ?
C6 C7 1.412(9) . ?
C6 C11 1.386(9) . ?
C7 C8 1.391(11) . ?
C7 C12 1.447(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.427(11) . ?
C9 C10 1.317(11) . ?
C10 C11 1.357(11) . ?
C11 H11 0.9500 . ?
C17 C18 1.431(10) . ?
C18 C19 1.405(8) . ?
C18 C37 1.486(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(8) . ?
C20 C21 1.455(8) . ?
C21 C22 1.353(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.415(8) . ?
C23 C24 1.393(8) . ?
C23 C25 1.487(8) . ?
C24 C24 1.436(10) 2_556 ?
C25 C26 1.430(9) . ?
C25 C30 1.398(10) . ?
C26 C27 1.377(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(10) . ?
C28 C29 1.399(10) . ?
C28 C34 1.521(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(9) . ?
C30 C31 1.517(10) . ?
C31 H31 1.0000 . ?
C31 C32 1.511(11) . ?
C31 C33 1.526(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.553(15) . ?
C34 C36 1.507(13) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.512(11) . ?
C38 H38 1.0000 . ?
C38 C39 1.561(12) . ?
C38 C41 1.529(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.452(13) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C0AA 1.628(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.502(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.519(13) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.506(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C15 1.511(15) . ?
C1AA H1AA 0.9799 . ?
C1AA H1AB 0.9801 . ?
C1AA H1AC 0.9801 . ?
C1AA C0AA 1.524(15) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C2AA 1.480(16) . ?
C15 H15C 1.2262 . ?
C2AA H2AA 0.9797 . ?
C2AA H2AB 0.9802 . ?
C2AA H15C 0.9801 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 S45 C17 91.6(3) . . ?
C21 S46 C24 91.8(3) . . ?
C00O C1 C5 127.1(6) . . ?
C00O C1 C12 126.9(5) . . ?
C12 C1 C5 106.0(6) . . ?
C013 C00I H00I 106.8 . . ?
C013 C00I C017 111.9(8) . . ?
C013 C00I C26 112.3(6) . . ?
C017 C00I H00I 106.8 . . ?
C017 C00I C26 111.7(6) . . ?
C26 C00I H00I 106.8 . . ?
N16 C2 C4 177.2(7) . . ?
C1 C00O H00O 112.7 . . ?
C1 C00O C17 134.6(7) . . ?
C17 C00O H00O 112.7 . . ?
N15 C3 C4 178.2(9) . . ?
C00I C013 H01A 109.5 . . ?
C00I C013 H01B 109.5 . . ?
C00I C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C2 C4 C3 111.1(6) . . ?
C5 C4 C2 125.3(6) . . ?
C5 C4 C3 123.6(7) . . ?
C00I C017 H01D 109.5 . . ?
C00I C017 H01E 109.5 . . ?
C00I C017 H01F 109.5 . . ?
H01D C017 H01E 109.5 . . ?
H01D C017 H01F 109.5 . . ?
H01E C017 H01F 109.5 . . ?
C1 C5 C6 108.1(6) . . ?
C4 C5 C1 127.5(6) . . ?
C4 C5 C6 124.4(6) . . ?
C7 C6 C5 107.6(6) . . ?
C11 C6 C5 132.8(6) . . ?
C11 C6 C7 119.6(7) . . ?
C6 C7 C12 109.8(7) . . ?
C8 C7 C6 122.5(7) . . ?
C8 C7 C12 127.7(6) . . ?
C7 C8 H8 122.9 . . ?
C7 C8 C9 114.2(7) . . ?
C9 C8 H8 122.9 . . ?
F14 C9 C8 116.3(7) . . ?
C10 C9 F14 121.4(8) . . ?
C10 C9 C8 122.2(8) . . ?
C9 C10 F13 116.7(8) . . ?
C9 C10 C11 124.3(7) . . ?
C11 C10 F13 119.0(6) . . ?
C6 C11 H11 121.4 . . ?
C10 C11 C6 117.2(7) . . ?
C10 C11 H11 121.4 . . ?
O004 C12 C1 126.7(6) . . ?
O004 C12 C7 125.0(7) . . ?
C7 C12 C1 108.3(6) . . ?
C00O C17 S45 126.6(6) . . ?
C00O C17 C18 122.2(6) . . ?
C18 C17 S45 111.3(4) . . ?
C17 C18 C37 124.7(6) . . ?
C19 C18 C17 110.6(6) . . ?
C19 C18 C37 124.8(7) . . ?
C18 C19 H19 122.7 . . ?
C20 C19 C18 114.7(6) . . ?
C20 C19 H19 122.7 . . ?
C19 C20 S45 111.8(4) . . ?
C19 C20 C21 130.1(6) . . ?
C21 C20 S45 117.9(5) . . ?
C20 C21 S46 120.7(5) . . ?
C22 C21 S46 112.0(4) . . ?
C22 C21 C20 127.2(6) . . ?
C21 C22 H22 123.4 . . ?
C21 C22 C23 113.2(5) . . ?
C23 C22 H22 123.4 . . ?
C22 C23 C25 122.2(5) . . ?
C24 C23 C22 113.4(5) . . ?
C24 C23 C25 124.3(5) . . ?
C23 C24 S46 109.6(4) . . ?
C23 C24 C24 129.0(7) . 2_556 ?
C24 C24 S46 121.4(6) 2_556 . ?
C26 C25 C23 118.0(6) . . ?
C30 C25 C23 121.8(6) . . ?
C30 C25 C26 120.1(6) . . ?
C25 C26 C00I 121.6(6) . . ?
C27 C26 C00I 120.2(6) . . ?
C27 C26 C25 118.1(6) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 C26 122.8(7) . . ?
C28 C27 H27 118.6 . . ?
C27 C28 C29 118.4(6) . . ?
C27 C28 C34 120.5(7) . . ?
C29 C28 C34 121.0(7) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.7(7) . . ?
C30 C29 H29 119.2 . . ?
C25 C30 C31 121.0(6) . . ?
C29 C30 C25 118.7(7) . . ?
C29 C30 C31 120.3(7) . . ?
C30 C31 H31 106.7 . . ?
C30 C31 C33 111.4(7) . . ?
C32 C31 C30 114.4(6) . . ?
C32 C31 H31 106.7 . . ?
C32 C31 C33 110.3(8) . . ?
C33 C31 H31 106.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C34 H34 107.2 . . ?
C28 C34 C35 112.0(8) . . ?
C35 C34 H34 107.2 . . ?
C36 C34 C28 111.4(7) . . ?
C36 C34 H34 107.2 . . ?
C36 C34 C35 111.6(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 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C18 C37 H37A 108.5 . . ?
C18 C37 H37B 108.5 . . ?
C18 C37 C38 115.1(7) . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
C37 C38 H38 107.9 . . ?
C37 C38 C39 107.3(9) . . ?
C37 C38 C41 115.0(9) . . ?
C39 C38 H38 107.9 . . ?
C41 C38 H38 107.9 . . ?
C41 C38 C39 110.7(9) . . ?
C38 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 C38 113.2(10) . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C39 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C39 C40 C0AA 111.8(11) . . ?
H40A C40 H40B 107.9 . . ?
C0AA C40 H40A 109.2 . . ?
C0AA C40 H40B 109.2 . . ?
C38 C41 H41A 110.6 . . ?
C38 C41 H41B 110.6 . . ?
H41A C41 H41B 108.7 . . ?
C42 C41 C38 105.7(10) . . ?
C42 C41 H41A 110.6 . . ?
C42 C41 H41B 110.6 . . ?
C41 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
C41 C42 C43 112.5(8) . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C42 C43 H43A 108.9 . . ?
C42 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 C42 113.5(12) . . ?
C44 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C43 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
C43 C44 C15 114.0(12) . . ?
H44A C44 H44B 107.7 . . ?
C15 C44 H44A 108.8 . . ?
C15 C44 H44B 108.8 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C0AA C1AA H1AA 108.1 . . ?
C0AA C1AA H1AB 106.2 . . ?
C0AA C1AA H1AC 114.0 . . ?
C40 C0AA H0AA 106.8 . . ?
C40 C0AA H0AB 106.8 . . ?
C1AA C0AA C40 122.1(13) . . ?
C1AA C0AA H0AA 106.8 . . ?
C1AA C0AA H0AB 106.8 . . ?
H0AA C0AA H0AB 106.7 . . ?
C44 C15 H15A 108.5 . . ?
C44 C15 H15B 108.5 . . ?
C44 C15 H15C 152.1 . . ?
H15A C15 H15B 107.5 . . ?
H15A C15 H15C 95.5 . . ?
H15B C15 H15C 76.1 . . ?
C2AA C15 C44 115.0(15) . . ?
C2AA C15 H15A 108.5 . . ?
C2AA C15 H15B 108.5 . . ?
C2AA C15 H15C 41.1 . . ?
C15 C2AA H2AA 153.2 . . ?
C15 C2AA H2AB 97.0 . . ?
C15 C2AA H15C 55.4 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H15C 109.5 . . ?
H2AB C2AA H15C 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
S45 C17 C18 C19 -1.0(8) . . . . ?
S45 C17 C18 C37 -179.6(7) . . . . ?
S45 C20 C21 S46 179.5(3) . . . . ?
S45 C20 C21 C22 -4.6(9) . . . . ?
S46 C21 C22 C23 1.2(8) . . . . ?
F13 C10 C11 C6 178.6(7) . . . . ?
F14 C9 C10 F13 1.7(13) . . . . ?
F14 C9 C10 C11 -179.5(8) . . . . ?
C1 C00O C17 S45 -1.0(12) . . . . ?
C1 C00O C17 C18 -179.9(7) . . . . ?
C1 C5 C6 C7 -3.3(8) . . . . ?
C1 C5 C6 C11 179.4(7) . . . . ?
C00I C26 C27 C28 179.5(6) . . . . ?
C2 C4 C5 C1 4.9(12) . . . . ?
C2 C4 C5 C6 -176.7(7) . . . . ?
C00O C1 C5 C4 3.9(12) . . . . ?
C00O C1 C5 C6 -174.7(6) . . . . ?
C00O C1 C12 O004 -3.7(12) . . . . ?
C00O C1 C12 C7 174.8(7) . . . . ?
C00O C17 C18 C19 178.0(6) . . . . ?
C00O C17 C18 C37 -0.6(11) . . . . ?
C3 C4 C5 C1 -173.6(7) . . . . ?
C3 C4 C5 C6 4.8(11) . . . . ?
C013 C00I C26 C25 118.9(8) . . . . ?
C013 C00I C26 C27 -60.4(9) . . . . ?
C4 C5 C6 C7 178.1(7) . . . . ?
C4 C5 C6 C11 0.7(12) . . . . ?
C017 C00I C26 C25 -114.4(8) . . . . ?
C017 C00I C26 C27 66.3(9) . . . . ?
C5 C1 C00O C17 178.1(7) . . . . ?
C5 C1 C12 O004 176.6(7) . . . . ?
C5 C1 C12 C7 -4.9(8) . . . . ?
C5 C6 C7 C8 -179.8(7) . . . . ?
C5 C6 C7 C12 0.1(8) . . . . ?
C5 C6 C11 C10 179.1(7) . . . . ?
C6 C7 C8 C9 0.1(12) . . . . ?
C6 C7 C12 O004 -178.4(7) . . . . ?
C6 C7 C12 C1 3.0(8) . . . . ?
C7 C6 C11 C10 2.0(11) . . . . ?
C7 C8 C9 F14 179.6(7) . . . . ?
C7 C8 C9 C10 1.9(13) . . . . ?
C8 C7 C12 O004 1.5(13) . . . . ?
C8 C7 C12 C1 -177.0(8) . . . . ?
C8 C9 C10 F13 179.3(8) . . . . ?
C8 C9 C10 C11 -2.0(15) . . . . ?
C9 C10 C11 C6 -0.1(13) . . . . ?
C11 C6 C7 C8 -2.0(12) . . . . ?
C11 C6 C7 C12 177.9(6) . . . . ?
C12 C1 C00O C17 -1.5(13) . . . . ?
C12 C1 C5 C4 -176.4(7) . . . . ?
C12 C1 C5 C6 5.0(7) . . . . ?
C12 C7 C8 C9 -179.9(7) . . . . ?
C17 S45 C20 C19 0.6(5) . . . . ?
C17 S45 C20 C21 176.8(5) . . . . ?
C17 C18 C19 C20 1.5(9) . . . . ?
C17 C18 C37 C38 149.5(8) . . . . ?
C18 C19 C20 S45 -1.3(8) . . . . ?
C18 C19 C20 C21 -177.0(6) . . . . ?
C18 C37 C38 C39 173.6(8) . . . . ?
C18 C37 C38 C41 -62.8(12) . . . . ?
C19 C18 C37 C38 -28.9(13) . . . . ?
C19 C20 C21 S46 -5.0(10) . . . . ?
C19 C20 C21 C22 170.8(7) . . . . ?
C20 S45 C17 C00O -178.7(6) . . . . ?
C20 S45 C17 C18 0.3(5) . . . . ?
C20 C21 C22 C23 -174.9(6) . . . . ?
C21 S46 C24 C23 1.3(5) . . . . ?
C21 S46 C24 C24 -179.1(7) . . . 2_556 ?
C21 C22 C23 C24 -0.2(9) . . . . ?
C21 C22 C23 C25 177.5(6) . . . . ?
C22 C23 C24 S46 -0.9(8) . . . . ?
C22 C23 C24 C24 179.5(8) . . . 2_556 ?
C22 C23 C25 C26 -82.8(8) . . . . ?
C22 C23 C25 C30 97.7(8) . . . . ?
C23 C25 C26 C00I 3.8(8) . . . . ?
C23 C25 C26 C27 -176.9(5) . . . . ?
C23 C25 C30 C29 176.0(6) . . . . ?
C23 C25 C30 C31 -5.4(10) . . . . ?
C24 S46 C21 C20 174.9(5) . . . . ?
C24 S46 C21 C22 -1.5(5) . . . . ?
C24 C23 C25 C26 94.6(8) . . . . ?
C24 C23 C25 C30 -84.9(9) . . . . ?
C25 C23 C24 S46 -178.5(6) . . . . ?
C25 C23 C24 C24 1.9(13) . . . 2_556 ?
C25 C26 C27 C28 0.2(10) . . . . ?
C25 C30 C31 C32 133.4(8) . . . . ?
C25 C30 C31 C33 -100.6(8) . . . . ?
C26 C25 C30 C29 -3.5(9) . . . . ?
C26 C25 C30 C31 175.1(6) . . . . ?
C26 C27 C28 C29 -2.1(10) . . . . ?
C26 C27 C28 C34 175.0(7) . . . . ?
C27 C28 C29 C30 1.1(10) . . . . ?
C27 C28 C34 C35 130.5(8) . . . . ?
C27 C28 C34 C36 -103.7(9) . . . . ?
C28 C29 C30 C25 1.6(10) . . . . ?
C28 C29 C30 C31 -177.0(6) . . . . ?
C29 C28 C34 C35 -52.5(10) . . . . ?
C29 C28 C34 C36 73.3(11) . . . . ?
C29 C30 C31 C32 -48.0(10) . . . . ?
C29 C30 C31 C33 78.0(8) . . . . ?
C30 C25 C26 C00I -176.6(6) . . . . ?
C30 C25 C26 C27 2.6(9) . . . . ?
C34 C28 C29 C30 -176.0(7) . . . . ?
C37 C18 C19 C20 -179.9(7) . . . . ?
C37 C38 C39 C40 56.0(15) . . . . ?
C37 C38 C41 C42 158.2(9) . . . . ?
C38 C39 C40 C0AA 172.7(12) . . . . ?
C38 C41 C42 C43 -174.0(9) . . . . ?
C39 C38 C41 C42 -80.0(11) . . . . ?
C39 C40 C0AA C1AA -173.8(18) . . . . ?
C41 C38 C39 C40 -70.2(14) . . . . ?
C41 C42 C43 C44 -176.1(10) . . . . ?
C42 C43 C44 C15 166.0(14) . . . . ?
C43 C44 C15 C2AA 42(3) . . . . ?

_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 0.500 1.000 401.3 77.8 ?

_olex2_submission_special_instructions 'No special instructions were received'
