# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_14
_database_code_depnum_ccdc_archive 'CCDC 2401283'
loop_
_audit_author_name
_audit_author_address
'Svitlana Shishkina'
;SSI Institute for Single Crystals
Ukraine
;
_audit_update_record             
;
2025-09-15 deposited with the CCDC.	2025-11-19 downloaded from the CCDC.
;
_audit_creation_date             2024-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H23 B F2 N2 O4 S2'
_chemical_formula_sum            'C25 H23 B F2 N2 O4 S2'
_chemical_formula_weight         528.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.774(5)
_cell_length_b                   8.0609(19)
_cell_length_c                   30.271(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.235(16)
_cell_angle_gamma                90
_cell_volume                     4824.1(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    619
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.77
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.3640
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8498
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.030
_diffrn_ambient_temperature      173(2)
_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           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3061
_reflns_number_total             8498
_reflns_special_details          
;
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3027
_refine_ls_R_factor_gt           0.1162
_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)+(0.0905P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2187
_refine_ls_wR_factor_ref         0.2882
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.922(3)
 0.078(3)
2. 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
3. Uiso/Uaniso restraints and constraints
Uanis(C9A) = Uanis(C8A) = Uanis(C7A)
Uanis(C12A) = Uanis(C13A)
Uanis(B1A) = Uanis(N2A)
Uanis(B1B) = Uanis(N2B)
Uanis(C3A) = Uanis(C12A) = Uanis(C13A)
4.a Secondary CH2 refined with riding coordinates:
 C21A(H21A,H21B), C24A(H24A,H24B), C21B(H21C,H21D), C24B(H24C,H24D)
4.b Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C13A(H13A), C14A(H14A), C15A(H15A), C17A(H17A), C18A(H18A),
 C19A(H19A), C5B(H5B), C13B(H13B), C14B(H14B), C15B(H15B), C17B(H17B),
 C18B(H18B), C19B(H19B)
4.c Idealised Me refined as rotating group:
 C10A(H10A,H10B,H10C), C11A(H11A,H11B,H11C), C22A(H22A,H22B,H22C), C25A(H25A,
 H25B,H25C), C10B(H10D,H10E,H10F), C11B(H11D,H11E,H11F), C22B(H22D,H22E,H22F),
 C25B(H25D,H25E,H25F)
;
_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
S1A S 0.38407(14) 0.3620(4) 0.56488(9) 0.0446(9) Uani 1 1 d . . . . .
S2A S 0.39948(13) 0.2966(4) 0.36864(9) 0.0431(9) Uani 1 1 d . . . . .
F1A F 0.0666(3) 0.2827(7) 0.46786(18) 0.0377(16) Uani 1 1 d . . . . .
F2A F 0.1019(3) 0.5509(7) 0.46579(18) 0.0390(16) Uani 1 1 d . . . . .
O1A O 0.2276(3) 0.3853(11) 0.6628(2) 0.058(3) Uani 1 1 d . . . . .
O2A O 0.1173(3) 0.3989(9) 0.6517(2) 0.038(2) Uani 1 1 d . . . . .
O3A O 0.1821(4) 0.3059(13) 0.2952(3) 0.082(3) Uani 1 1 d . . . . .
O4A O 0.2794(4) 0.1803(12) 0.3111(2) 0.063(3) Uani 1 1 d . . . . .
N1A N 0.1594(4) 0.3659(10) 0.5166(3) 0.032(2) Uani 1 1 d . . . . .
N2A N 0.1735(4) 0.3459(10) 0.4341(2) 0.0291(18) Uani 1 1 d . . . . .
C1A C 0.1341(5) 0.3871(13) 0.5567(3) 0.028(3) Uani 1 1 d . . . . .
C2A C 0.1855(5) 0.3615(13) 0.5893(3) 0.028(3) Uani 1 1 d . . . . .
C3A C 0.2449(5) 0.3226(13) 0.5678(3) 0.0264(15) Uani 1 1 d . . . . .
C4A C 0.2276(5) 0.3209(13) 0.5224(3) 0.032(3) Uani 1 1 d . . . . .
C5A C 0.2641(5) 0.2788(12) 0.4856(3) 0.026(3) Uani 1 1 d . . . . .
H5A H 0.309492 0.242756 0.490117 0.032 Uiso 1 1 calc R U . . .
C6A C 0.2393(5) 0.2855(12) 0.4436(3) 0.024(2) Uani 1 1 d . . . . .
C7A C 0.2692(5) 0.2532(12) 0.4031(3) 0.0273(15) Uani 1 1 d . . . . .
C8A C 0.2223(5) 0.2920(12) 0.3695(3) 0.0273(15) Uani 1 1 d . . . . .
C9A C 0.1627(5) 0.3498(12) 0.3905(3) 0.0273(15) Uani 1 1 d . . . . .
C10A C 0.0617(4) 0.4275(14) 0.5623(3) 0.036(3) Uani 1 1 d . . . . .
H10A H 0.039776 0.442172 0.533201 0.053 Uiso 1 1 calc R U . . .
H10B H 0.057749 0.530275 0.579353 0.053 Uiso 1 1 calc R U . . .
H10C H 0.039590 0.336847 0.578012 0.053 Uiso 1 1 calc R U . . .
C11A C 0.0993(5) 0.4068(14) 0.3688(4) 0.047(3) Uani 1 1 d . . . . .
H11A H 0.109702 0.490946 0.346562 0.070 Uiso 1 1 calc R U . . .
H11B H 0.069650 0.454730 0.390917 0.070 Uiso 1 1 calc R U . . .
H11C H 0.076608 0.312480 0.354417 0.070 Uiso 1 1 calc R U . . .
C12A C 0.3112(4) 0.2765(13) 0.5863(3) 0.0264(15) Uani 1 1 d . . . . .
C13A C 0.3267(5) 0.1676(13) 0.6205(3) 0.0264(15) Uani 1 1 d . . . . .
H13A H 0.294376 0.107255 0.636738 0.032 Uiso 1 1 calc R U . . .
C14A C 0.3987(6) 0.1590(15) 0.6279(3) 0.051(4) Uani 1 1 d . . . . .
H14A H 0.419270 0.092195 0.650245 0.061 Uiso 1 1 calc R U . . .
C15A C 0.4345(6) 0.2542(15) 0.6002(4) 0.048(3) Uani 1 1 d . . . . .
H15A H 0.482495 0.259920 0.600480 0.058 Uiso 1 1 calc R U . . .
C16A C 0.3403(4) 0.1968(13) 0.4007(3) 0.026(3) Uani 1 1 d . . . . .
C17A C 0.3708(5) 0.0807(14) 0.4268(3) 0.035(3) Uani 1 1 d . . . . .
H17A H 0.347653 0.015288 0.447762 0.042 Uiso 1 1 calc R U . . .
C18A C 0.4414(5) 0.0681(14) 0.4193(4) 0.038(3) Uani 1 1 d . . . . .
H18A H 0.470197 -0.009814 0.433902 0.045 Uiso 1 1 calc R U . . .
C19A C 0.4631(5) 0.1784(15) 0.3893(3) 0.040(3) Uani 1 1 d . . . . .
H19A H 0.508824 0.188421 0.380802 0.047 Uiso 1 1 calc R U . . .
C20A C 0.1801(5) 0.3799(15) 0.6371(4) 0.040(3) Uani 1 1 d . . . . .
C21A C 0.1111(5) 0.4103(15) 0.6989(3) 0.044(3) Uani 1 1 d . . . . .
H21A H 0.136948 0.506754 0.710492 0.053 Uiso 1 1 calc R U . . .
H21B H 0.129050 0.308596 0.713308 0.053 Uiso 1 1 calc R U . . .
C22A C 0.0373(5) 0.430(2) 0.7081(4) 0.079(5) Uani 1 1 d . . . . .
H22A H 0.020679 0.533707 0.694862 0.119 Uiso 1 1 calc R U . . .
H22B H 0.030856 0.433290 0.740125 0.119 Uiso 1 1 calc R U . . .
H22C H 0.012074 0.336317 0.695390 0.119 Uiso 1 1 calc R U . . .
C23A C 0.2241(6) 0.2670(14) 0.3220(3) 0.038(3) Uani 1 1 d . . . . .
C24A C 0.2905(6) 0.1488(17) 0.2649(3) 0.063(4) Uani 1 1 d . . . . .
H24A H 0.318033 0.046982 0.261792 0.075 Uiso 1 1 calc R U . . .
H24B H 0.246542 0.130320 0.249431 0.075 Uiso 1 1 calc R U . . .
C25A C 0.3246(7) 0.2850(16) 0.2449(4) 0.075(4) Uani 1 1 d . . . . .
H25A H 0.342555 0.249993 0.216457 0.112 Uiso 1 1 calc R U . . .
H25B H 0.361828 0.321938 0.264367 0.112 Uiso 1 1 calc R U . . .
H25C H 0.292634 0.376629 0.240141 0.112 Uiso 1 1 calc R U . . .
B1A B 0.1224(6) 0.3895(17) 0.4697(4) 0.0291(18) Uani 1 1 d . . . . .
S1B S 0.41394(14) 0.8130(4) 0.72735(10) 0.0499(10) Uani 1 1 d . . . . .
S2B S 0.39939(13) 0.8289(4) 0.53500(9) 0.0406(9) Uani 1 1 d . . . . .
F1B F 0.1166(3) 1.0426(8) 0.61581(19) 0.0452(17) Uani 1 1 d . . . . .
F2B F 0.0815(2) 0.7777(7) 0.61678(17) 0.0377(16) Uani 1 1 d . . . . .
O1B O 0.1847(4) 0.7749(13) 0.7910(3) 0.080(3) Uani 1 1 d . . . . .
O2B O 0.2964(3) 0.7803(10) 0.7876(2) 0.050(2) Uani 1 1 d . . . . .
O3B O 0.2379(4) 0.7807(13) 0.4263(2) 0.079(3) Uani 1 1 d . . . . .
O4B O 0.1386(3) 0.8987(9) 0.4355(2) 0.038(2) Uani 1 1 d . . . . .
N1B N 0.1873(4) 0.8425(10) 0.6529(3) 0.029(2) Uani 1 1 d . . . . .
N2B N 0.1755(4) 0.8474(10) 0.5704(2) 0.0262(17) Uani 1 1 d . . . . .
C1B C 0.1754(5) 0.8497(13) 0.6963(3) 0.029(3) Uani 1 1 d . . . . .
C2B C 0.2344(5) 0.8045(14) 0.7209(3) 0.035(3) Uani 1 1 d . . . . .
C3B C 0.2841(5) 0.7636(12) 0.6907(3) 0.027(3) Uani 1 1 d . . . . .
C4B C 0.2535(5) 0.7847(12) 0.6486(3) 0.025(3) Uani 1 1 d . . . . .
C5B C 0.2800(5) 0.7669(13) 0.6078(3) 0.027(3) Uani 1 1 d . . . . .
H5B H 0.325486 0.730607 0.605768 0.032 Uiso 1 1 calc R U . . .
C6B C 0.2440(5) 0.7988(12) 0.5692(3) 0.026(3) Uani 1 1 d . . . . .
C7B C 0.2608(5) 0.7890(13) 0.5236(3) 0.031(3) Uani 1 1 d . . . . .
C8B C 0.2027(5) 0.8310(13) 0.4987(3) 0.028(3) Uani 1 1 d . . . . .
C9B C 0.1519(5) 0.8628(13) 0.5289(3) 0.032(3) Uani 1 1 d . . . . .
C10B C 0.1087(5) 0.9071(15) 0.7136(3) 0.046(3) Uani 1 1 d . . . . .
H10D H 0.085235 0.973996 0.691043 0.069 Uiso 1 1 calc R U . . .
H10E H 0.116512 0.974227 0.740245 0.069 Uiso 1 1 calc R U . . .
H10F H 0.080978 0.810546 0.720862 0.069 Uiso 1 1 calc R U . . .
C11B C 0.0788(4) 0.9106(13) 0.5197(3) 0.030(3) Uani 1 1 d . . . . .
H11D H 0.054982 0.919241 0.547693 0.044 Uiso 1 1 calc R U . . .
H11E H 0.056976 0.825754 0.501100 0.044 Uiso 1 1 calc R U . . .
H11F H 0.077046 1.017746 0.504424 0.044 Uiso 1 1 calc R U . . .
C12B C 0.3537(5) 0.7050(14) 0.6977(3) 0.032(3) Uani 1 1 d . . . . .
C13B C 0.3807(5) 0.5656(14) 0.6789(3) 0.032(3) Uani 1 1 d . . . . .
H13B H 0.356282 0.490454 0.660371 0.038 Uiso 1 1 calc R U . . .
C14B C 0.4504(6) 0.5494(16) 0.6911(3) 0.046(3) Uani 1 1 d . . . . .
H14B H 0.477601 0.459901 0.681467 0.055 Uiso 1 1 calc R U . . .
C15B C 0.4737(5) 0.6673(17) 0.7166(4) 0.047(3) Uani 1 1 d . . . . .
H15B H 0.518859 0.671590 0.727881 0.057 Uiso 1 1 calc R U . . .
C16B C 0.3302(5) 0.7449(13) 0.5086(3) 0.028(3) Uani 1 1 d . . . . .
C17B C 0.3476(4) 0.6399(13) 0.4741(3) 0.029(3) Uani 1 1 d . . . . .
H17B H 0.316461 0.585478 0.454606 0.035 Uiso 1 1 calc R U . . .
C18B C 0.4191(6) 0.6268(14) 0.4724(3) 0.041(3) Uani 1 1 d . . . . .
H18B H 0.441356 0.558214 0.451768 0.050 Uiso 1 1 calc R U . . .
C19B C 0.4537(5) 0.7218(14) 0.5033(3) 0.035(3) Uani 1 1 d . . . . .
H19B H 0.501525 0.726412 0.506442 0.042 Uiso 1 1 calc R U . . .
C20B C 0.2349(6) 0.7866(16) 0.7690(4) 0.051(3) Uani 1 1 d . . . . .
C21B C 0.3026(6) 0.7609(16) 0.8348(3) 0.055(4) Uani 1 1 d . . . . .
H21C H 0.277025 0.661972 0.844269 0.066 Uiso 1 1 calc R U . . .
H21D H 0.283727 0.859360 0.849741 0.066 Uiso 1 1 calc R U . . .
C22B C 0.3744(5) 0.7419(16) 0.8472(3) 0.052(4) Uani 1 1 d . . . . .
H22D H 0.392403 0.642067 0.833136 0.078 Uiso 1 1 calc R U . . .
H22E H 0.379231 0.731726 0.879328 0.078 Uiso 1 1 calc R U . . .
H22F H 0.399613 0.839244 0.837212 0.078 Uiso 1 1 calc R U . . .
C23B C 0.1961(5) 0.8376(14) 0.4510(4) 0.033(3) Uani 1 1 d . . . . .
C24B C 0.1290(5) 0.9027(14) 0.3876(3) 0.040(3) Uani 1 1 d . . . . .
H24C H 0.139785 0.793164 0.374719 0.048 Uiso 1 1 calc R U . . .
H24D H 0.159071 0.986860 0.374499 0.048 Uiso 1 1 calc R U . . .
C25B C 0.0564(5) 0.9459(17) 0.3783(4) 0.065(4) Uani 1 1 d . . . . .
H25D H 0.047989 0.949047 0.346295 0.097 Uiso 1 1 calc R U . . .
H25E H 0.046528 1.054843 0.390999 0.097 Uiso 1 1 calc R U . . .
H25F H 0.027242 0.862054 0.391551 0.097 Uiso 1 1 calc R U . . .
B1B B 0.1378(6) 0.8776(16) 0.6149(4) 0.0262(17) Uani 1 1 d . . . . .


_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
S1A C12A 1.734(9) . ?
S1A C15A 1.686(12) . ?
S2A C16A 1.734(9) . ?
S2A C19A 1.687(11) . ?
F1A B1A 1.400(13) . ?
F2A B1A 1.367(14) . ?
O1A C20A 1.208(11) . ?
O2A C20A 1.335(11) . ?
O2A C21A 1.442(10) . ?
O3A C23A 1.192(12) . ?
O4A C23A 1.344(12) . ?
O4A C24A 1.443(11) . ?
N1A C1A 1.335(11) . ?
N1A C4A 1.404(11) . ?
N1A B1A 1.595(13) . ?
N2A C6A 1.412(11) . ?
N2A C9A 1.332(11) . ?
N2A B1A 1.535(13) . ?
C1A C2A 1.417(12) . ?
C1A C10A 1.482(12) . ?
C2A C3A 1.391(12) . ?
C2A C20A 1.462(14) . ?
C3A C4A 1.409(13) . ?
C3A C12A 1.463(13) . ?
C4A C5A 1.381(12) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.356(12) . ?
C6A C7A 1.396(12) . ?
C7A C8A 1.398(12) . ?
C7A C16A 1.479(12) . ?
C8A C9A 1.430(12) . ?
C8A C23A 1.451(13) . ?
C9A C11A 1.475(12) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C13A 1.387(13) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.438(13) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.348(15) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.360(13) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.422(13) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.347(14) . ?
C19A H19A 0.9500 . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.501(12) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.429(15) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
S1B C12B 1.712(10) . ?
S1B C15B 1.702(12) . ?
S2B C16B 1.710(10) . ?
S2B C19B 1.691(10) . ?
F1B B1B 1.395(13) . ?
F2B B1B 1.377(13) . ?
O1B C20B 1.211(11) . ?
O2B C20B 1.330(13) . ?
O2B C21B 1.441(11) . ?
O3B C23B 1.217(11) . ?
O4B C23B 1.315(11) . ?
O4B C24B 1.459(11) . ?
N1B C1B 1.341(11) . ?
N1B C4B 1.398(11) . ?
N1B B1B 1.523(13) . ?
N2B C6B 1.412(11) . ?
N2B C9B 1.336(11) . ?
N2B B1B 1.572(13) . ?
C1B C2B 1.417(13) . ?
C1B C10B 1.502(12) . ?
C2B C3B 1.398(13) . ?
C2B C20B 1.462(14) . ?
C3B C4B 1.408(12) . ?
C3B C12B 1.466(13) . ?
C4B C5B 1.360(12) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.378(12) . ?
C6B C7B 1.428(12) . ?
C7B C8B 1.404(13) . ?
C7B C16B 1.497(13) . ?
C8B C9B 1.395(12) . ?
C8B C23B 1.448(13) . ?
C9B C11B 1.517(12) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B C13B 1.373(14) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.425(13) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.302(15) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.395(13) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.420(12) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.378(14) . ?
C19B H19B 0.9500 . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.469(13) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C24B C25B 1.498(12) . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 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
C15A S1A C12A 92.5(6) . . ?
C19A S2A C16A 92.1(5) . . ?
C20A O2A C21A 115.7(8) . . ?
C23A O4A C24A 118.2(9) . . ?
C1A N1A C4A 107.3(8) . . ?
C1A N1A B1A 128.4(8) . . ?
C4A N1A B1A 124.3(8) . . ?
C6A N2A B1A 123.7(8) . . ?
C9A N2A C6A 109.7(8) . . ?
C9A N2A B1A 126.5(8) . . ?
N1A C1A C2A 109.7(8) . . ?
N1A C1A C10A 121.0(9) . . ?
C2A C1A C10A 129.3(9) . . ?
C1A C2A C20A 127.5(9) . . ?
C3A C2A C1A 107.9(8) . . ?
C3A C2A C20A 124.6(9) . . ?
C2A C3A C4A 105.6(8) . . ?
C2A C3A C12A 129.6(9) . . ?
C4A C3A C12A 124.6(9) . . ?
N1A C4A C3A 109.3(8) . . ?
C5A C4A N1A 118.7(9) . . ?
C5A C4A C3A 131.9(9) . . ?
C4A C5A H5A 117.9 . . ?
C6A C5A C4A 124.2(9) . . ?
C6A C5A H5A 117.9 . . ?
C5A C6A N2A 121.2(8) . . ?
C5A C6A C7A 131.6(9) . . ?
C7A C6A N2A 107.0(8) . . ?
C6A C7A C8A 108.0(8) . . ?
C6A C7A C16A 121.5(9) . . ?
C8A C7A C16A 130.4(9) . . ?
C7A C8A C9A 106.8(9) . . ?
C7A C8A C23A 131.3(9) . . ?
C9A C8A C23A 121.6(9) . . ?
N2A C9A C8A 108.4(9) . . ?
N2A C9A C11A 124.5(9) . . ?
C8A C9A C11A 127.1(9) . . ?
C1A C10A H10A 109.5 . . ?
C1A C10A H10B 109.5 . . ?
C1A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9A C11A H11A 109.5 . . ?
C9A C11A H11B 109.5 . . ?
C9A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C3A C12A S1A 120.1(7) . . ?
C13A C12A S1A 111.0(7) . . ?
C13A C12A C3A 128.9(9) . . ?
C12A C13A H13A 124.8 . . ?
C12A C13A C14A 110.4(9) . . ?
C14A C13A H13A 124.8 . . ?
C13A C14A H14A 123.0 . . ?
C15A C14A C13A 114.0(10) . . ?
C15A C14A H14A 123.0 . . ?
S1A C15A H15A 124.0 . . ?
C14A C15A S1A 112.1(9) . . ?
C14A C15A H15A 124.0 . . ?
C7A C16A S2A 122.6(8) . . ?
C17A C16A S2A 110.3(7) . . ?
C17A C16A C7A 126.3(9) . . ?
C16A C17A H17A 123.8 . . ?
C16A C17A C18A 112.4(10) . . ?
C18A C17A H17A 123.8 . . ?
C17A C18A H18A 123.6 . . ?
C19A C18A C17A 112.8(10) . . ?
C19A C18A H18A 123.6 . . ?
S2A C19A H19A 123.9 . . ?
C18A C19A S2A 112.2(8) . . ?
C18A C19A H19A 123.9 . . ?
O1A C20A O2A 120.0(10) . . ?
O1A C20A C2A 124.7(10) . . ?
O2A C20A C2A 115.2(9) . . ?
O2A C21A H21A 110.3 . . ?
O2A C21A H21B 110.3 . . ?
O2A C21A C22A 107.1(8) . . ?
H21A C21A H21B 108.5 . . ?
C22A C21A H21A 110.3 . . ?
C22A C21A H21B 110.3 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
O3A C23A O4A 121.8(10) . . ?
O3A C23A C8A 127.3(10) . . ?
O4A C23A C8A 110.7(9) . . ?
O4A C24A H24A 109.4 . . ?
O4A C24A H24B 109.4 . . ?
H24A C24A H24B 108.0 . . ?
C25A C24A O4A 111.0(11) . . ?
C25A C24A H24A 109.4 . . ?
C25A C24A H24B 109.4 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
F1A B1A N1A 107.9(8) . . ?
F1A B1A N2A 111.3(9) . . ?
F2A B1A F1A 110.5(9) . . ?
F2A B1A N1A 108.6(9) . . ?
F2A B1A N2A 110.9(9) . . ?
N2A B1A N1A 107.5(8) . . ?
C15B S1B C12B 91.5(6) . . ?
C19B S2B C16B 92.5(5) . . ?
C20B O2B C21B 118.9(8) . . ?
C23B O4B C24B 117.1(8) . . ?
C1B N1B C4B 106.9(8) . . ?
C1B N1B B1B 127.6(8) . . ?
C4B N1B B1B 125.4(8) . . ?
C6B N2B B1B 122.5(8) . . ?
C9B N2B C6B 108.5(8) . . ?
C9B N2B B1B 129.0(8) . . ?
N1B C1B C2B 110.0(8) . . ?
N1B C1B C10B 121.9(9) . . ?
C2B C1B C10B 128.0(9) . . ?
C1B C2B C20B 122.4(10) . . ?
C3B C2B C1B 107.5(8) . . ?
C3B C2B C20B 129.6(10) . . ?
C2B C3B C4B 105.5(9) . . ?
C2B C3B C12B 130.8(9) . . ?
C4B C3B C12B 123.7(9) . . ?
N1B C4B C3B 110.0(8) . . ?
C5B C4B N1B 119.9(8) . . ?
C5B C4B C3B 130.0(9) . . ?
C4B C5B H5B 118.3 . . ?
C4B C5B C6B 123.3(9) . . ?
C6B C5B H5B 118.3 . . ?
N2B C6B C7B 106.4(8) . . ?
C5B C6B N2B 120.5(9) . . ?
C5B C6B C7B 133.0(9) . . ?
C6B C7B C16B 122.7(8) . . ?
C8B C7B C6B 107.5(8) . . ?
C8B C7B C16B 129.8(9) . . ?
C7B C8B C23B 126.9(9) . . ?
C9B C8B C7B 106.5(9) . . ?
C9B C8B C23B 126.6(9) . . ?
N2B C9B C8B 111.0(9) . . ?
N2B C9B C11B 120.5(9) . . ?
C8B C9B C11B 128.5(9) . . ?
C1B C10B H10D 109.5 . . ?
C1B C10B H10E 109.5 . . ?
C1B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C9B C11B H11D 109.5 . . ?
C9B C11B H11E 109.5 . . ?
C9B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C3B C12B S1B 123.5(8) . . ?
C13B C12B S1B 111.2(7) . . ?
C13B C12B C3B 125.1(9) . . ?
C12B C13B H13B 124.8 . . ?
C12B C13B C14B 110.4(10) . . ?
C14B C13B H13B 124.8 . . ?
C13B C14B H14B 122.7 . . ?
C15B C14B C13B 114.5(11) . . ?
C15B C14B H14B 122.7 . . ?
S1B C15B H15B 123.9 . . ?
C14B C15B S1B 112.2(9) . . ?
C14B C15B H15B 123.9 . . ?
C7B C16B S2B 119.6(7) . . ?
C17B C16B S2B 112.5(7) . . ?
C17B C16B C7B 127.9(9) . . ?
C16B C17B H17B 125.3 . . ?
C16B C17B C18B 109.5(9) . . ?
C18B C17B H17B 125.3 . . ?
C17B C18B H18B 122.7 . . ?
C19B C18B C17B 114.5(10) . . ?
C19B C18B H18B 122.7 . . ?
S2B C19B H19B 124.5 . . ?
C18B C19B S2B 110.9(8) . . ?
C18B C19B H19B 124.5 . . ?
O1B C20B O2B 121.1(11) . . ?
O1B C20B C2B 124.5(12) . . ?
O2B C20B C2B 114.4(9) . . ?
O2B C21B H21C 109.9 . . ?
O2B C21B H21D 109.9 . . ?
O2B C21B C22B 109.0(8) . . ?
H21C C21B H21D 108.3 . . ?
C22B C21B H21C 109.9 . . ?
C22B C21B H21D 109.9 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O3B C23B O4B 121.0(10) . . ?
O3B C23B C8B 123.5(10) . . ?
O4B C23B C8B 115.3(9) . . ?
O4B C24B H24C 110.3 . . ?
O4B C24B H24D 110.3 . . ?
O4B C24B C25B 107.2(8) . . ?
H24C C24B H24D 108.5 . . ?
C25B C24B H24C 110.3 . . ?
C25B C24B H24D 110.3 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
F1B B1B N1B 110.5(9) . . ?
F1B B1B N2B 108.3(8) . . ?
F2B B1B F1B 108.2(9) . . ?
F2B B1B N1B 111.6(9) . . ?
F2B B1B N2B 110.1(8) . . ?
N1B B1B N2B 108.1(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
S1A C12A C13A C14A 0.1(11) . . . . ?
S2A C16A C17A C18A -2.7(12) . . . . ?
N1A C1A C2A C3A 0.0(12) . . . . ?
N1A C1A C2A C20A 177.0(10) . . . . ?
N1A C4A C5A C6A 3.3(16) . . . . ?
N2A C6A C7A C8A -0.4(11) . . . . ?
N2A C6A C7A C16A 176.5(9) . . . . ?
C1A N1A C4A C3A -2.8(12) . . . . ?
C1A N1A C4A C5A 174.9(9) . . . . ?
C1A N1A B1A F1A -58.7(14) . . . . ?
C1A N1A B1A F2A 61.2(13) . . . . ?
C1A N1A B1A N2A -178.8(9) . . . . ?
C1A C2A C3A C4A -1.6(11) . . . . ?
C1A C2A C3A C12A -176.3(10) . . . . ?
C1A C2A C20A O1A -166.2(12) . . . . ?
C1A C2A C20A O2A 10.7(16) . . . . ?
C2A C3A C4A N1A 2.7(12) . . . . ?
C2A C3A C4A C5A -174.6(11) . . . . ?
C2A C3A C12A S1A -136.3(10) . . . . ?
C2A C3A C12A C13A 43.9(18) . . . . ?
C3A C2A C20A O1A 10.3(18) . . . . ?
C3A C2A C20A O2A -172.8(10) . . . . ?
C3A C4A C5A C6A -179.5(11) . . . . ?
C3A C12A C13A C14A 179.9(10) . . . . ?
C4A N1A C1A C2A 1.7(11) . . . . ?
C4A N1A C1A C10A -177.0(9) . . . . ?
C4A N1A B1A F1A 122.9(10) . . . . ?
C4A N1A B1A F2A -117.2(10) . . . . ?
C4A N1A B1A N2A 2.8(14) . . . . ?
C4A C3A C12A S1A 50.0(14) . . . . ?
C4A C3A C12A C13A -129.9(12) . . . . ?
C4A C5A C6A N2A 3.3(15) . . . . ?
C4A C5A C6A C7A 177.7(11) . . . . ?
C5A C6A C7A C8A -175.4(11) . . . . ?
C5A C6A C7A C16A 1.5(17) . . . . ?
C6A N2A C9A C8A -0.4(11) . . . . ?
C6A N2A C9A C11A -179.8(9) . . . . ?
C6A N2A B1A F1A -114.1(10) . . . . ?
C6A N2A B1A F2A 122.5(10) . . . . ?
C6A N2A B1A N1A 3.9(13) . . . . ?
C6A C7A C8A C9A 0.2(11) . . . . ?
C6A C7A C8A C23A -173.0(11) . . . . ?
C6A C7A C16A S2A -126.4(9) . . . . ?
C6A C7A C16A C17A 43.3(15) . . . . ?
C7A C8A C9A N2A 0.1(11) . . . . ?
C7A C8A C9A C11A 179.5(10) . . . . ?
C7A C8A C23A O3A -178.9(12) . . . . ?
C7A C8A C23A O4A 5.4(16) . . . . ?
C7A C16A C17A C18A -173.4(9) . . . . ?
C8A C7A C16A S2A 49.7(14) . . . . ?
C8A C7A C16A C17A -140.6(12) . . . . ?
C9A N2A C6A C5A 176.1(9) . . . . ?
C9A N2A C6A C7A 0.5(11) . . . . ?
C9A N2A B1A F1A 62.1(14) . . . . ?
C9A N2A B1A F2A -61.3(13) . . . . ?
C9A N2A B1A N1A -179.9(9) . . . . ?
C9A C8A C23A O3A 8.7(19) . . . . ?
C9A C8A C23A O4A -166.9(9) . . . . ?
C10A C1A C2A C3A 178.5(10) . . . . ?
C10A C1A C2A C20A -4.5(18) . . . . ?
C12A S1A C15A C14A -1.1(9) . . . . ?
C12A C3A C4A N1A 177.7(9) . . . . ?
C12A C3A C4A C5A 0.4(19) . . . . ?
C12A C13A C14A C15A -1.0(13) . . . . ?
C13A C14A C15A S1A 1.4(13) . . . . ?
C15A S1A C12A C3A -179.3(8) . . . . ?
C15A S1A C12A C13A 0.6(8) . . . . ?
C16A S2A C19A C18A -0.3(9) . . . . ?
C16A C7A C8A C9A -176.3(10) . . . . ?
C16A C7A C8A C23A 10.5(19) . . . . ?
C16A C17A C18A C19A 2.6(14) . . . . ?
C17A C18A C19A S2A -1.2(13) . . . . ?
C19A S2A C16A C7A 172.8(8) . . . . ?
C19A S2A C16A C17A 1.7(9) . . . . ?
C20A O2A C21A C22A -179.7(10) . . . . ?
C20A C2A C3A C4A -178.8(10) . . . . ?
C20A C2A C3A C12A 6.6(18) . . . . ?
C21A O2A C20A O1A -5.4(15) . . . . ?
C21A O2A C20A C2A 177.5(9) . . . . ?
C23A O4A C24A C25A 85.0(13) . . . . ?
C23A C8A C9A N2A 174.1(9) . . . . ?
C23A C8A C9A C11A -6.5(16) . . . . ?
C24A O4A C23A O3A 6.2(17) . . . . ?
C24A O4A C23A C8A -177.9(10) . . . . ?
B1A N1A C1A C2A -176.9(10) . . . . ?
B1A N1A C1A C10A 4.4(16) . . . . ?
B1A N1A C4A C3A 175.9(9) . . . . ?
B1A N1A C4A C5A -6.4(15) . . . . ?
B1A N2A C6A C5A -7.1(15) . . . . ?
B1A N2A C6A C7A 177.3(9) . . . . ?
B1A N2A C9A C8A -177.1(9) . . . . ?
B1A N2A C9A C11A 3.5(16) . . . . ?
S1B C12B C13B C14B 2.2(11) . . . . ?
S2B C16B C17B C18B 3.1(11) . . . . ?
N1B C1B C2B C3B -1.6(12) . . . . ?
N1B C1B C2B C20B -174.4(10) . . . . ?
N1B C4B C5B C6B -1.9(15) . . . . ?
N2B C6B C7B C8B -0.1(11) . . . . ?
N2B C6B C7B C16B 178.4(9) . . . . ?
C1B N1B C4B C3B -2.9(11) . . . . ?
C1B N1B C4B C5B -179.2(9) . . . . ?
C1B N1B B1B F1B 63.3(13) . . . . ?
C1B N1B B1B F2B -57.2(14) . . . . ?
C1B N1B B1B N2B -178.4(9) . . . . ?
C1B C2B C3B C4B -0.2(12) . . . . ?
C1B C2B C3B C12B -178.4(10) . . . . ?
C1B C2B C20B O1B 15.5(19) . . . . ?
C1B C2B C20B O2B -165.8(10) . . . . ?
C2B C3B C4B N1B 1.9(11) . . . . ?
C2B C3B C4B C5B 177.7(11) . . . . ?
C2B C3B C12B S1B -58.3(15) . . . . ?
C2B C3B C12B C13B 127.2(12) . . . . ?
C3B C2B C20B O1B -155.5(13) . . . . ?
C3B C2B C20B O2B 23.2(18) . . . . ?
C3B C4B C5B C6B -177.3(11) . . . . ?
C3B C12B C13B C14B 177.3(9) . . . . ?
C4B N1B C1B C2B 2.8(11) . . . . ?
C4B N1B C1B C10B 179.9(9) . . . . ?
C4B N1B B1B F1B -121.5(10) . . . . ?
C4B N1B B1B F2B 118.0(10) . . . . ?
C4B N1B B1B N2B -3.2(14) . . . . ?
C4B C3B C12B S1B 123.8(10) . . . . ?
C4B C3B C12B C13B -50.7(15) . . . . ?
C4B C5B C6B N2B -2.2(16) . . . . ?
C4B C5B C6B C7B -180.0(11) . . . . ?
C5B C6B C7B C8B 177.8(11) . . . . ?
C5B C6B C7B C16B -3.6(18) . . . . ?
C6B N2B C9B C8B -1.7(12) . . . . ?
C6B N2B C9B C11B 178.7(9) . . . . ?
C6B N2B B1B F1B 118.8(9) . . . . ?
C6B N2B B1B F2B -123.0(10) . . . . ?
C6B N2B B1B N1B -0.9(13) . . . . ?
C6B C7B C8B C9B -0.9(11) . . . . ?
C6B C7B C8B C23B -180.0(10) . . . . ?
C6B C7B C16B S2B -42.6(13) . . . . ?
C6B C7B C16B C17B 137.9(11) . . . . ?
C7B C8B C9B N2B 1.6(12) . . . . ?
C7B C8B C9B C11B -178.9(10) . . . . ?
C7B C8B C23B O3B 12.6(18) . . . . ?
C7B C8B C23B O4B -172.6(10) . . . . ?
C7B C16B C17B C18B -177.3(9) . . . . ?
C8B C7B C16B S2B 135.7(10) . . . . ?
C8B C7B C16B C17B -43.9(17) . . . . ?
C9B N2B C6B C5B -177.2(9) . . . . ?
C9B N2B C6B C7B 1.1(11) . . . . ?
C9B N2B B1B F1B -60.3(13) . . . . ?
C9B N2B B1B F2B 57.8(14) . . . . ?
C9B N2B B1B N1B 180.0(9) . . . . ?
C9B C8B C23B O3B -166.3(11) . . . . ?
C9B C8B C23B O4B 8.5(16) . . . . ?
C10B C1B C2B C3B -178.6(10) . . . . ?
C10B C1B C2B C20B 8.6(18) . . . . ?
C12B S1B C15B C14B 2.3(10) . . . . ?
C12B C3B C4B N1B -179.7(9) . . . . ?
C12B C3B C4B C5B -4.0(17) . . . . ?
C12B C13B C14B C15B -0.5(14) . . . . ?
C13B C14B C15B S1B -1.5(14) . . . . ?
C15B S1B C12B C3B -177.7(9) . . . . ?
C15B S1B C12B C13B -2.6(8) . . . . ?
C16B S2B C19B C18B 1.5(9) . . . . ?
C16B C7B C8B C9B -179.3(10) . . . . ?
C16B C7B C8B C23B 1.6(18) . . . . ?
C16B C17B C18B C19B -2.0(13) . . . . ?
C17B C18B C19B S2B 0.0(12) . . . . ?
C19B S2B C16B C7B 177.7(8) . . . . ?
C19B S2B C16B C17B -2.7(8) . . . . ?
C20B O2B C21B C22B 174.8(10) . . . . ?
C20B C2B C3B C4B 171.9(11) . . . . ?
C20B C2B C3B C12B -6(2) . . . . ?
C21B O2B C20B O1B -0.6(18) . . . . ?
C21B O2B C20B C2B -179.3(10) . . . . ?
C23B O4B C24B C25B 169.5(10) . . . . ?
C23B C8B C9B N2B -179.3(10) . . . . ?
C23B C8B C9B C11B 0.2(18) . . . . ?
C24B O4B C23B O3B -3.1(15) . . . . ?
C24B O4B C23B C8B -178.1(9) . . . . ?
B1B N1B C1B C2B 178.7(10) . . . . ?
B1B N1B C1B C10B -4.2(16) . . . . ?
B1B N1B C4B C3B -179.0(9) . . . . ?
B1B N1B C4B C5B 4.8(15) . . . . ?
B1B N2B C6B C5B 3.6(14) . . . . ?
B1B N2B C6B C7B -178.1(9) . . . . ?
B1B N2B C9B C8B 177.5(9) . . . . ?
B1B N2B C9B C11B -2.1(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.922(3)
2 0.078(3)

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2401284'
loop_
_audit_author_name
_audit_author_address
'Svitlana Shishkina'
;SSI Institute for Single Crystals
Ukraine
;
_audit_update_record             
;
2025-09-15 deposited with the CCDC.	2025-11-19 downloaded from the CCDC.
;
_audit_creation_date             2024-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H18 N2 O4'
_chemical_formula_sum            'C14 H18 N2 O4'
_chemical_formula_weight         278.30
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   7.5005(6)
_cell_length_b                   9.6788(8)
_cell_length_c                   20.8739(18)
_cell_angle_alpha                90
_cell_angle_beta                 92.351(5)
_cell_angle_gamma                90
_cell_volume                     1514.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5625
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20225
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.953
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2072
_reflns_number_total             2666
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.064(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2666
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.061
_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)+(0.0614P)²+0.7690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1466
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N3(H3A,H3B)
2.b Ternary CH refined with riding coordinates:
 C1(H1)
2.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C12(H12A,H12B)
2.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8)
2.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3547(2) 0.3867(2) 0.31664(9) 0.0702(6) Uani 1 1 d . . . . .
O2 O 0.58353(19) 0.25288(16) 0.34912(8) 0.0538(4) Uani 1 1 d . . . . .
O3 O 0.8427(3) 0.4030(2) 0.20683(8) 0.0747(6) Uani 1 1 d . . . . .
O4 O 1.0114(3) 0.5564(2) 0.25108(9) 0.0758(6) Uani 1 1 d . . . . .
N1 N 0.9287(2) 0.4489(2) 0.25270(9) 0.0469(5) Uani 1 1 d . . . . .
C2 C 0.6388(2) 0.4880(2) 0.34022(9) 0.0377(5) Uani 1 1 d . . . . .
N3 N 0.4171(3) 0.6516(2) 0.30510(9) 0.0664(6) Uani 1 1 d . . . . .
H3A H 0.340235 0.600959 0.323822 0.080 Uiso 1 1 d R U . . .
H3B H 0.396017 0.737177 0.313399 0.080 Uiso 1 1 d R U . . .
C1 C 0.8292(2) 0.4554(2) 0.36358(9) 0.0368(5) Uani 1 1 d . . . . .
H1 H 0.892194 0.546112 0.368233 0.044 Uiso 1 1 calc R U . . .
C14 C 0.9302(3) 0.3723(2) 0.31446(10) 0.0419(5) Uani 1 1 d . . . . .
H14A H 1.054780 0.357323 0.330429 0.050 Uiso 1 1 calc R U . . .
H14B H 0.872983 0.280944 0.307948 0.050 Uiso 1 1 calc R U . . .
C3 C 0.8400(3) 0.3875(2) 0.42983(9) 0.0405(5) Uani 1 1 d . . . . .
C4 C 0.7535(3) 0.4510(3) 0.47919(11) 0.0570(6) Uani 1 1 d . . . . .
H4 H 0.689253 0.534119 0.470878 0.068 Uiso 1 1 calc R U . . .
C5 C 0.7586(4) 0.3962(3) 0.54000(12) 0.0710(8) Uani 1 1 d . . . . .
H5 H 0.697275 0.441290 0.573019 0.085 Uiso 1 1 calc R U . . .
C6 C 0.8513(4) 0.2773(3) 0.55327(13) 0.0726(8) Uani 1 1 d . . . . .
H6 H 0.853953 0.239188 0.595235 0.087 Uiso 1 1 calc R U . . .
C7 C 0.9400(4) 0.2140(3) 0.50572(14) 0.0762(8) Uani 1 1 d . . . . .
H7 H 1.005921 0.132012 0.514817 0.091 Uiso 1 1 calc R U . . .
C8 C 0.9348(3) 0.2683(3) 0.44394(12) 0.0609(7) Uani 1 1 d . . . . .
H8 H 0.996966 0.223063 0.411213 0.073 Uiso 1 1 calc R U . . .
C9 C 0.5846(3) 0.6212(2) 0.32707(10) 0.0478(6) Uani 1 1 d . . . . .
C10 C 0.7043(4) 0.7443(3) 0.33600(15) 0.0755(8) Uani 1 1 d . . . . .
H10A H 0.736848 0.755572 0.381648 0.113 Uiso 1 1 calc R U . . .
H10B H 0.641797 0.827211 0.320165 0.113 Uiso 1 1 calc R U . . .
H10C H 0.812531 0.730602 0.312014 0.113 Uiso 1 1 calc R U . . .
C11 C 0.5121(3) 0.3759(2) 0.33405(10) 0.0440(5) Uani 1 1 d . . . . .
C12 C 0.4648(4) 0.1354(3) 0.35323(16) 0.0786(9) Uani 1 1 d . . . . .
H12A H 0.349101 0.156925 0.330918 0.094 Uiso 1 1 calc R U . . .
H12B H 0.517334 0.054601 0.331912 0.094 Uiso 1 1 calc R U . . .
C13 C 0.4365(7) 0.1031(5) 0.4196(2) 0.155(2) Uani 1 1 d . . . . .
H13A H 0.352422 0.025909 0.421948 0.233 Uiso 1 1 calc R U . . .
H13B H 0.387564 0.184092 0.440876 0.233 Uiso 1 1 calc R U . . .
H13C H 0.550376 0.077214 0.441020 0.233 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
O1 C11 1.225(2) . ?
O2 C11 1.338(3) . ?
O2 C12 1.449(3) . ?
O3 N1 1.217(2) . ?
O4 N1 1.213(2) . ?
N1 C14 1.486(3) . ?
C2 C1 1.523(3) . ?
C2 C9 1.376(3) . ?
C2 C11 1.445(3) . ?
N3 H3A 0.8626 . ?
N3 H3B 0.8620 . ?
N3 C9 1.352(3) . ?
C1 H1 1.0000 . ?
C1 C14 1.528(3) . ?
C1 C3 1.530(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C3 C4 1.384(3) . ?
C3 C8 1.380(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.367(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.363(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.499(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.445(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
C11 O2 C12 118.10(18) . . ?
O3 N1 C14 119.04(19) . . ?
O4 N1 O3 123.1(2) . . ?
O4 N1 C14 117.79(19) . . ?
C9 C2 C1 121.57(18) . . ?
C9 C2 C11 119.86(18) . . ?
C11 C2 C1 118.54(17) . . ?
H3A N3 H3B 108.9 . . ?
C9 N3 H3A 110.6 . . ?
C9 N3 H3B 108.5 . . ?
C2 C1 H1 106.4 . . ?
C2 C1 C14 112.23(15) . . ?
C2 C1 C3 113.10(15) . . ?
C14 C1 H1 106.4 . . ?
C14 C1 C3 111.79(16) . . ?
C3 C1 H1 106.4 . . ?
N1 C14 C1 109.48(16) . . ?
N1 C14 H14A 109.8 . . ?
N1 C14 H14B 109.8 . . ?
C1 C14 H14A 109.8 . . ?
C1 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C4 C3 C1 118.23(19) . . ?
C8 C3 C1 124.0(2) . . ?
C8 C3 C4 117.7(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.3(2) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(2) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C7 120.5(3) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C2 C9 C10 123.3(2) . . ?
N3 C9 C2 122.3(2) . . ?
N3 C9 C10 114.3(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 O2 121.2(2) . . ?
O1 C11 C2 125.8(2) . . ?
O2 C11 C2 113.06(16) . . ?
O2 C12 H12A 109.7 . . ?
O2 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 O2 110.0(3) . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

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
O3 N1 C14 C1 -111.1(2) . . . . ?
O4 N1 C14 C1 67.4(2) . . . . ?
C2 C1 C14 N1 56.6(2) . . . . ?
C2 C1 C3 C4 -51.8(2) . . . . ?
C2 C1 C3 C8 130.0(2) . . . . ?
C1 C2 C9 N3 178.66(18) . . . . ?
C1 C2 C9 C10 -1.6(3) . . . . ?
C1 C2 C11 O1 179.13(19) . . . . ?
C1 C2 C11 O2 -1.4(2) . . . . ?
C1 C3 C4 C5 -179.6(2) . . . . ?
C1 C3 C8 C7 179.1(2) . . . . ?
C14 C1 C3 C4 -179.61(18) . . . . ?
C14 C1 C3 C8 2.2(3) . . . . ?
C3 C1 C14 N1 -175.11(15) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C3 C8 C7 0.9(4) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C5 C6 C7 C8 -0.8(4) . . . . ?
C6 C7 C8 C3 0.1(4) . . . . ?
C8 C3 C4 C5 -1.2(4) . . . . ?
C9 C2 C1 C14 -113.3(2) . . . . ?
C9 C2 C1 C3 119.1(2) . . . . ?
C9 C2 C11 O1 1.2(3) . . . . ?
C9 C2 C11 O2 -179.27(18) . . . . ?
C11 O2 C12 C13 -102.8(4) . . . . ?
C11 C2 C1 C14 68.9(2) . . . . ?
C11 C2 C1 C3 -58.7(2) . . . . ?
C11 C2 C9 N3 -3.5(3) . . . . ?
C11 C2 C9 C10 176.2(2) . . . . ?
C12 O2 C11 O1 -8.7(3) . . . . ?
C12 O2 C11 C2 171.8(2) . . . . ?

_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_14a
_database_code_depnum_ccdc_archive 'CCDC 2401285'
loop_
_audit_author_name
_audit_author_address
'Svitlana Shishkina'
;SSI Institute for Single Crystals
Ukraine
;
_audit_update_record             
;
2025-09-15 deposited with the CCDC.	2025-11-19 downloaded from the CCDC.
;
_audit_creation_date             2024-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H27 B F2 N2 O4'
_chemical_formula_sum            'C29 H27 B F2 N2 O4'
_chemical_formula_weight         516.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.3899(7)
_cell_length_b                   7.8490(5)
_cell_length_c                   28.9675(17)
_cell_angle_alpha                90
_cell_angle_beta                 100.595(4)
_cell_angle_gamma                90
_cell_volume                     2545.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4150
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.02
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            34675
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.990
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_min         2.073
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3070
_reflns_number_total             4488
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.030
_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)+(0.0615P)²+1.4120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1454
_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 Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C29(H29A,H29B,
 H29C)
;
_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
F1 F 0.89201(12) 0.18118(18) 0.76295(5) 0.0416(4) Uani 1 1 d . . . . .
F2 F 0.89145(12) 0.46815(18) 0.76520(5) 0.0422(4) Uani 1 1 d . . . . .
O1 O 0.8168(2) 0.3100(4) 0.56716(7) 0.0766(8) Uani 1 1 d . . . . .
O2 O 0.62706(18) 0.3943(3) 0.54731(6) 0.0519(5) Uani 1 1 d . . . . .
O3 O 0.7142(2) 0.3356(4) 0.93548(7) 0.0898(9) Uani 1 1 d . . . . .
O4 O 0.53614(19) 0.2175(3) 0.90994(6) 0.0646(7) Uani 1 1 d . . . . .
N2 N 0.72859(17) 0.3205(2) 0.78954(7) 0.0321(5) Uani 1 1 d . . . . .
N3 N 0.74936(17) 0.3288(2) 0.70500(7) 0.0312(5) Uani 1 1 d . . . . .
C1 C 0.7950(2) 0.3298(3) 0.66561(9) 0.0360(6) Uani 1 1 d . . . . .
C2 C 0.6997(2) 0.3352(3) 0.62621(9) 0.0357(6) Uani 1 1 d . . . . .
C3 C 0.5925(2) 0.3367(3) 0.64347(8) 0.0323(6) Uani 1 1 d . . . . .
C4 C 0.6255(2) 0.3314(3) 0.69298(8) 0.0290(5) Uani 1 1 d . . . . .
C5 C 0.5558(2) 0.3231(3) 0.72741(8) 0.0290(5) Uani 1 1 d . . . . .
H5 H 0.471375 0.322580 0.718158 0.035 Uiso 1 1 calc R U . . .
C6 C 0.6047(2) 0.3157(3) 0.77477(8) 0.0287(5) Uani 1 1 d . . . . .
C7 C 0.5497(2) 0.3071(3) 0.81440(8) 0.0317(6) Uani 1 1 d . . . . .
C8 C 0.6430(2) 0.3094(3) 0.85356(9) 0.0375(6) Uani 1 1 d . . . . .
C9 C 0.7518(2) 0.3185(3) 0.83664(9) 0.0373(6) Uani 1 1 d . . . . .
C10 C 0.9262(2) 0.3287(4) 0.66619(11) 0.0483(7) Uani 1 1 d . . . . .
H10A H 0.969205 0.330857 0.698757 0.072 Uiso 1 1 calc R U . . .
H10B H 0.947947 0.429188 0.649526 0.072 Uiso 1 1 calc R U . . .
H10C H 0.947625 0.225344 0.650665 0.072 Uiso 1 1 calc R U . . .
C11 C 0.8755(2) 0.3201(4) 0.86435(10) 0.0492(8) Uani 1 1 d . . . . .
H11A H 0.932849 0.318816 0.842931 0.074 Uiso 1 1 calc R U . . .
H11B H 0.887806 0.219386 0.884654 0.074 Uiso 1 1 calc R U . . .
H11C H 0.887424 0.423248 0.883728 0.074 Uiso 1 1 calc R U . . .
C12 C 0.7218(3) 0.3426(4) 0.57783(10) 0.0442(7) Uani 1 1 d . . . . .
C13 C 0.6384(3) 0.3919(5) 0.49777(10) 0.0619(9) Uani 1 1 d . . . . .
H13A H 0.722478 0.413553 0.495047 0.074 Uiso 1 1 calc R U . . .
H13B H 0.588365 0.483142 0.480610 0.074 Uiso 1 1 calc R U . . .
C14 C 0.5999(3) 0.2240(6) 0.47674(12) 0.0827(12) Uani 1 1 d . . . . .
H14A H 0.612255 0.220940 0.444153 0.124 Uiso 1 1 calc R U . . .
H14B H 0.515022 0.206647 0.477433 0.124 Uiso 1 1 calc R U . . .
H14C H 0.646946 0.133588 0.494746 0.124 Uiso 1 1 calc R U . . .
C15 C 0.4666(2) 0.3356(3) 0.61930(8) 0.0331(6) Uani 1 1 d . . . . .
C16 C 0.4243(2) 0.2201(3) 0.58357(9) 0.0389(7) Uani 1 1 d . . . . .
H16 H 0.478550 0.145491 0.572415 0.047 Uiso 1 1 calc R U . . .
C17 C 0.3041(3) 0.2131(4) 0.56425(9) 0.0465(7) Uani 1 1 d . . . . .
H17 H 0.276552 0.135023 0.539579 0.056 Uiso 1 1 calc R U . . .
C18 C 0.2241(3) 0.3181(4) 0.58041(10) 0.0509(8) Uani 1 1 d . . . . .
H18 H 0.141298 0.309778 0.567663 0.061 Uiso 1 1 calc R U . . .
C19 C 0.2640(2) 0.4358(4) 0.61514(9) 0.0476(7) Uani 1 1 d . . . . .
H19 H 0.208981 0.510108 0.625900 0.057 Uiso 1 1 calc R U . . .
C20 C 0.3845(2) 0.4451(4) 0.63426(9) 0.0398(7) Uani 1 1 d . . . . .
H20 H 0.411691 0.527268 0.657902 0.048 Uiso 1 1 calc R U . . .
C21 C 0.4195(2) 0.3080(3) 0.81174(8) 0.0314(6) Uani 1 1 d . . . . .
C22 C 0.3468(2) 0.1981(3) 0.78098(9) 0.0388(6) Uani 1 1 d . . . . .
H22 H 0.382084 0.116135 0.763599 0.047 Uiso 1 1 calc R U . . .
C23 C 0.2243(2) 0.2080(4) 0.77574(9) 0.0463(7) Uani 1 1 d . . . . .
H23 H 0.175698 0.132630 0.754745 0.056 Uiso 1 1 calc R U . . .
C24 C 0.1718(2) 0.3257(4) 0.80058(10) 0.0488(8) Uani 1 1 d . . . . .
H24 H 0.087224 0.332736 0.796430 0.059 Uiso 1 1 calc R U . . .
C25 C 0.2422(2) 0.4337(4) 0.83158(9) 0.0461(7) Uani 1 1 d . . . . .
H25 H 0.206158 0.514470 0.849024 0.055 Uiso 1 1 calc R U . . .
C26 C 0.3651(2) 0.4246(4) 0.83728(9) 0.0377(6) Uani 1 1 d . . . . .
H26 H 0.413060 0.498672 0.858881 0.045 Uiso 1 1 calc R U . . .
C27 C 0.6371(3) 0.2923(4) 0.90381(10) 0.0494(8) Uani 1 1 d . . . . .
C28 C 0.5161(4) 0.1999(6) 0.95795(11) 0.0855(13) Uani 1 1 d . . . . .
H28A H 0.494311 0.080536 0.963532 0.103 Uiso 1 1 calc R U . . .
H28B H 0.590698 0.227218 0.980163 0.103 Uiso 1 1 calc R U . . .
C29 C 0.4248(4) 0.3089(7) 0.96605(14) 0.1158(18) Uani 1 1 d . . . . .
H29A H 0.351982 0.285354 0.943102 0.174 Uiso 1 1 calc R U . . .
H29B H 0.449025 0.427446 0.962887 0.174 Uiso 1 1 calc R U . . .
H29C H 0.409273 0.290099 0.997842 0.174 Uiso 1 1 calc R U . . .
B1 B 0.8203(3) 0.3249(4) 0.75634(10) 0.0328(7) Uani 1 1 d . . . . .


_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 B1 1.385(3) . ?
F2 B1 1.382(3) . ?
O1 C12 1.206(3) . ?
O2 C12 1.326(3) . ?
O2 C13 1.465(3) . ?
O3 C27 1.197(3) . ?
O4 C27 1.332(4) . ?
O4 C28 1.457(4) . ?
N2 C6 1.397(3) . ?
N2 C9 1.341(3) . ?
N2 B1 1.545(3) . ?
N3 C1 1.338(3) . ?
N3 C4 1.390(3) . ?
N3 B1 1.557(4) . ?
C1 C2 1.424(4) . ?
C1 C10 1.491(4) . ?
C2 C3 1.402(3) . ?
C2 C12 1.470(4) . ?
C3 C4 1.415(3) . ?
C3 C15 1.476(3) . ?
C4 C5 1.386(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(3) . ?
C6 C7 1.407(3) . ?
C7 C8 1.405(3) . ?
C7 C21 1.471(3) . ?
C8 C9 1.416(4) . ?
C8 C27 1.475(4) . ?
C9 C11 1.488(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.484(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.393(4) . ?
C15 C20 1.397(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(3) . ?
C21 C26 1.391(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(4) . ?
C26 H26 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.400(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
C12 O2 C13 116.2(2) . . ?
C27 O4 C28 117.4(3) . . ?
C6 N2 B1 124.8(2) . . ?
C9 N2 C6 108.1(2) . . ?
C9 N2 B1 127.2(2) . . ?
C1 N3 C4 108.8(2) . . ?
C1 N3 B1 126.8(2) . . ?
C4 N3 B1 124.4(2) . . ?
N3 C1 C2 108.9(2) . . ?
N3 C1 C10 122.4(2) . . ?
C2 C1 C10 128.6(2) . . ?
C1 C2 C12 121.7(2) . . ?
C3 C2 C1 107.5(2) . . ?
C3 C2 C12 130.8(2) . . ?
C2 C3 C4 105.9(2) . . ?
C2 C3 C15 131.7(2) . . ?
C4 C3 C15 122.3(2) . . ?
N3 C4 C3 108.8(2) . . ?
C5 C4 N3 120.5(2) . . ?
C5 C4 C3 130.6(2) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.4(2) . . ?
C6 C5 H5 118.8 . . ?
N2 C6 C7 109.1(2) . . ?
C5 C6 N2 120.1(2) . . ?
C5 C6 C7 130.7(2) . . ?
C6 C7 C21 123.6(2) . . ?
C8 C7 C6 105.9(2) . . ?
C8 C7 C21 130.4(2) . . ?
C7 C8 C9 107.5(2) . . ?
C7 C8 C27 129.1(3) . . ?
C9 C8 C27 123.2(2) . . ?
N2 C9 C8 109.4(2) . . ?
N2 C9 C11 122.6(2) . . ?
C8 C9 C11 128.0(2) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 O2 123.5(3) . . ?
O1 C12 C2 123.7(3) . . ?
O2 C12 C2 112.7(2) . . ?
O2 C13 H13A 109.7 . . ?
O2 C13 H13B 109.7 . . ?
O2 C13 C14 109.9(3) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C3 121.9(2) . . ?
C16 C15 C20 118.1(2) . . ?
C20 C15 C3 119.8(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 120.9(3) . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C7 120.2(2) . . ?
C26 C21 C7 121.2(2) . . ?
C26 C21 C22 118.4(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 H26 119.6 . . ?
O3 C27 O4 123.5(3) . . ?
O3 C27 C8 124.8(3) . . ?
O4 C27 C8 111.6(2) . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 O4 110.7(3) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F1 B1 N2 110.2(2) . . ?
F1 B1 N3 109.7(2) . . ?
F2 B1 F1 109.1(2) . . ?
F2 B1 N2 110.1(2) . . ?
F2 B1 N3 110.2(2) . . ?
N2 B1 N3 107.7(2) . . ?

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
N2 C6 C7 C8 0.8(3) . . . . ?
N2 C6 C7 C21 177.2(2) . . . . ?
N3 C1 C2 C3 -0.3(3) . . . . ?
N3 C1 C2 C12 178.2(2) . . . . ?
N3 C4 C5 C6 1.4(4) . . . . ?
C1 N3 C4 C3 -0.8(3) . . . . ?
C1 N3 C4 C5 177.0(2) . . . . ?
C1 N3 B1 F1 -58.7(3) . . . . ?
C1 N3 B1 F2 61.4(3) . . . . ?
C1 N3 B1 N2 -178.6(2) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C1 C2 C3 C15 -177.5(2) . . . . ?
C1 C2 C12 O1 15.7(4) . . . . ?
C1 C2 C12 O2 -162.2(2) . . . . ?
C2 C3 C4 N3 0.6(3) . . . . ?
C2 C3 C4 C5 -176.9(2) . . . . ?
C2 C3 C15 C16 48.8(4) . . . . ?
C2 C3 C15 C20 -135.5(3) . . . . ?
C3 C2 C12 O1 -166.2(3) . . . . ?
C3 C2 C12 O2 15.8(4) . . . . ?
C3 C4 C5 C6 178.7(2) . . . . ?
C3 C15 C16 C17 174.7(2) . . . . ?
C3 C15 C20 C19 -174.0(2) . . . . ?
C4 N3 C1 C2 0.7(3) . . . . ?
C4 N3 C1 C10 179.6(2) . . . . ?
C4 N3 B1 F1 121.1(2) . . . . ?
C4 N3 B1 F2 -118.8(2) . . . . ?
C4 N3 B1 N2 1.3(3) . . . . ?
C4 C3 C15 C16 -128.1(3) . . . . ?
C4 C3 C15 C20 47.7(3) . . . . ?
C4 C5 C6 N2 1.6(4) . . . . ?
C4 C5 C6 C7 179.9(2) . . . . ?
C5 C6 C7 C8 -177.6(3) . . . . ?
C5 C6 C7 C21 -1.3(4) . . . . ?
C6 N2 C9 C8 1.0(3) . . . . ?
C6 N2 C9 C11 179.1(2) . . . . ?
C6 N2 B1 F1 -117.8(2) . . . . ?
C6 N2 B1 F2 121.9(2) . . . . ?
C6 N2 B1 N3 1.8(3) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C6 C7 C8 C27 -175.7(3) . . . . ?
C6 C7 C21 C22 49.3(3) . . . . ?
C6 C7 C21 C26 -126.6(3) . . . . ?
C7 C8 C9 N2 -0.5(3) . . . . ?
C7 C8 C9 C11 -178.5(3) . . . . ?
C7 C8 C27 O3 -161.0(3) . . . . ?
C7 C8 C27 O4 20.9(4) . . . . ?
C7 C21 C22 C23 -174.9(2) . . . . ?
C7 C21 C26 C25 174.6(2) . . . . ?
C8 C7 C21 C22 -135.3(3) . . . . ?
C8 C7 C21 C26 48.8(4) . . . . ?
C9 N2 C6 C5 177.5(2) . . . . ?
C9 N2 C6 C7 -1.1(3) . . . . ?
C9 N2 B1 F1 61.3(3) . . . . ?
C9 N2 B1 F2 -59.0(3) . . . . ?
C9 N2 B1 N3 -179.1(2) . . . . ?
C9 C8 C27 O3 24.2(5) . . . . ?
C9 C8 C27 O4 -154.0(3) . . . . ?
C10 C1 C2 C3 -179.1(3) . . . . ?
C10 C1 C2 C12 -0.7(4) . . . . ?
C12 O2 C13 C14 89.6(3) . . . . ?
C12 C2 C3 C4 -178.5(3) . . . . ?
C12 C2 C3 C15 4.3(5) . . . . ?
C13 O2 C12 O1 6.8(4) . . . . ?
C13 O2 C12 C2 -175.2(2) . . . . ?
C15 C3 C4 N3 178.2(2) . . . . ?
C15 C3 C4 C5 0.6(4) . . . . ?
C15 C16 C17 C18 -1.0(4) . . . . ?
C16 C15 C20 C19 1.9(4) . . . . ?
C16 C17 C18 C19 2.2(4) . . . . ?
C17 C18 C19 C20 -1.3(4) . . . . ?
C18 C19 C20 C15 -0.8(4) . . . . ?
C20 C15 C16 C17 -1.1(4) . . . . ?
C21 C7 C8 C9 -176.2(2) . . . . ?
C21 C7 C8 C27 8.3(5) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C21 C26 C25 -1.4(4) . . . . ?
C22 C23 C24 C25 -0.9(4) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C24 C25 C26 C21 0.5(4) . . . . ?
C26 C21 C22 C23 1.1(4) . . . . ?
C27 O4 C28 C29 109.5(4) . . . . ?
C27 C8 C9 N2 175.3(2) . . . . ?
C27 C8 C9 C11 -2.7(4) . . . . ?
C28 O4 C27 O3 4.7(5) . . . . ?
C28 O4 C27 C8 -177.2(3) . . . . ?
B1 N2 C6 C5 -3.2(4) . . . . ?
B1 N2 C6 C7 178.1(2) . . . . ?
B1 N2 C9 C8 -178.3(2) . . . . ?
B1 N2 C9 C11 -0.1(4) . . . . ?
B1 N3 C1 C2 -179.5(2) . . . . ?
B1 N3 C1 C10 -0.5(4) . . . . ?
B1 N3 C4 C3 179.3(2) . . . . ?
B1 N3 C4 C5 -2.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
