# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_FE1
_database_code_depnum_ccdc_archive 'CCDC 2259775'
loop_
_audit_author_name
_audit_author_address
'Yijuan Sun'
;Federal Institute for Materials Research and Testing
Germany
;
_audit_update_record             
;
2023-04-28 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;
_audit_creation_date             2020-03-06
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H29 B Cl F2 N5 O7, 2(C H2 Cl2)'
_chemical_formula_sum            'C31 H33 B Cl5 F2 N5 O7'
_chemical_formula_weight         813.68
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.2686(4)
_cell_length_b                   19.3623(5)
_cell_length_c                   14.4287(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.6690(10)
_cell_angle_gamma                90
_cell_volume                     3688.76(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    980
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.4
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.463
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19538
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.435
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4867
_reflns_number_total             6354
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.075
_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)+(0.0716P)²+1.2380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1359
_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) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C24(H24A,H24B), C18(H18A,H18B), C17(H17A,H17B), C31(H31A,
 H31B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N3(H3), N5(H5), C11(H11), C12(H12), C2(H2), C3(H3A), C15(H15),
 C14(H14), C7(H7), C8(H8)
2.c X=CH2 refined with riding coordinates:
 C22(H22A,H22B), C29(H29A,H29B)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.10436(6) 0.46478(4) 0.89270(6) 0.0366(2) Uani 1 1 d . . . . .
Cl5 Cl 0.86071(6) 0.03105(4) 0.25214(6) 0.0388(2) Uani 1 1 d . . . . .
Cl4 Cl 0.76085(8) 0.07555(5) 0.07425(6) 0.0506(3) Uani 1 1 d . . . . .
Cl3 Cl 1.15434(7) 0.21961(5) 0.26816(6) 0.0467(2) Uani 1 1 d . . . . .
Cl2 Cl 0.99991(7) 0.22418(6) 0.11213(7) 0.0603(3) Uani 1 1 d . . . . .
F2 F 1.02254(11) 0.40223(8) 0.68308(11) 0.0270(4) Uani 1 1 d . . . . .
F1 F 0.94289(12) 0.35852(7) 0.80195(11) 0.0255(4) Uani 1 1 d . . . . .
O1 O 0.47074(14) 0.71526(9) 0.60662(13) 0.0245(4) Uani 1 1 d . . . . .
O6 O 1.02721(14) 0.09844(10) 0.51805(13) 0.0274(5) Uani 1 1 d . . . . .
O5 O 0.75444(15) 0.21764(9) 0.53269(14) 0.0304(5) Uani 1 1 d . . . . .
O3 O 0.13346(14) 0.74286(10) 0.68222(15) 0.0307(5) Uani 1 1 d . . . . .
O7 O 1.05979(16) 0.06979(11) 0.37377(14) 0.0352(5) Uani 1 1 d . . . . .
N2 N 0.93678(16) 0.48197(11) 0.77640(15) 0.0188(5) Uani 1 1 d . . . . .
N1 N 0.84079(16) 0.40104(10) 0.66761(15) 0.0174(5) Uani 1 1 d . . . . .
N4 N 0.85970(16) 0.28385(10) 0.63219(15) 0.0183(5) Uani 1 1 d . . . . .
H4 H 0.916019 0.283555 0.669920 0.022 Uiso 1 1 calc R U . . .
N3 N 0.34519(16) 0.77911(11) 0.64911(16) 0.0222(5) Uani 1 1 d . . . . .
H3 H 0.329126 0.784028 0.588833 0.027 Uiso 1 1 calc R U . . .
N5 N 0.88546(17) 0.16771(11) 0.61971(15) 0.0203(5) Uani 1 1 d . . . . .
H5 H 0.934168 0.173143 0.665116 0.024 Uiso 1 1 calc R U . . .
O4 O 0.1954(2) 0.63592(12) 0.68491(18) 0.0571(8) Uani 1 1 d . . . . .
C13 C 0.5478(2) 0.66687(13) 0.62928(18) 0.0208(6) Uani 1 1 d . . . . .
C4 C 0.77162(19) 0.45440(13) 0.64325(18) 0.0176(6) Uani 1 1 d . . . . .
C1 C 0.80998(19) 0.34481(13) 0.61914(18) 0.0184(6) Uani 1 1 d . . . . .
C16 C 0.42474(19) 0.74134(12) 0.67955(19) 0.0189(6) Uani 1 1 d . . . . .
C10 C 0.6987(2) 0.57015(12) 0.66616(18) 0.0185(6) Uani 1 1 d . . . . .
C23 C 0.8282(2) 0.22180(13) 0.59036(18) 0.0192(6) Uani 1 1 d . . . . .
C6 C 0.8619(2) 0.53170(13) 0.75352(18) 0.0185(6) Uani 1 1 d . . . . .
C5 C 0.77948(19) 0.51755(13) 0.68637(18) 0.0181(6) Uani 1 1 d . . . . .
C11 C 0.5987(2) 0.55322(13) 0.67541(19) 0.0210(6) Uani 1 1 d . . . . .
H11 H 0.582235 0.508047 0.694756 0.025 Uiso 1 1 calc R U . . .
C12 C 0.5227(2) 0.60151(13) 0.65672(19) 0.0233(6) Uani 1 1 d . . . . .
H12 H 0.454098 0.589772 0.662720 0.028 Uiso 1 1 calc R U . . .
C2 C 0.7209(2) 0.36081(13) 0.55780(19) 0.0216(6) Uani 1 1 d . . . . .
H2 H 0.684821 0.330395 0.514762 0.026 Uiso 1 1 calc R U . . .
C3 C 0.6985(2) 0.42779(13) 0.57355(19) 0.0213(6) Uani 1 1 d . . . . .
H3A H 0.643220 0.452839 0.543126 0.026 Uiso 1 1 calc R U . . .
C15 C 0.7220(2) 0.63661(13) 0.63838(18) 0.0209(6) Uani 1 1 d . . . . .
H15 H 0.790341 0.648782 0.632231 0.025 Uiso 1 1 calc R U . . .
C14 C 0.6458(2) 0.68519(13) 0.61962(19) 0.0227(6) Uani 1 1 d . . . . .
H14 H 0.661519 0.730525 0.600342 0.027 Uiso 1 1 calc R U . . .
C25 C 0.9200(2) 0.09138(14) 0.49035(19) 0.0237(6) Uani 1 1 d . . . . .
H25A H 0.904983 0.045313 0.462588 0.028 Uiso 1 1 calc R U . . .
H25B H 0.896972 0.127142 0.443981 0.028 Uiso 1 1 calc R U . . .
C24 C 0.8681(2) 0.10017(13) 0.57752(19) 0.0220(6) Uani 1 1 d . . . . .
H24A H 0.794386 0.093232 0.562515 0.026 Uiso 1 1 calc R U . . .
H24B H 0.892880 0.064254 0.623031 0.026 Uiso 1 1 calc R U . . .
C9 C 1.0012(2) 0.51002(14) 0.84464(19) 0.0244(6) Uani 1 1 d . . . . .
C7 C 0.8837(2) 0.58933(14) 0.8111(2) 0.0252(6) Uani 1 1 d . . . . .
H7 H 0.844711 0.630475 0.811307 0.030 Uiso 1 1 calc R U . . .
C26 C 1.0892(2) 0.08712(13) 0.4521(2) 0.0254(7) Uani 1 1 d . . . . .
C8 C 0.9718(2) 0.57557(14) 0.8673(2) 0.0307(7) Uani 1 1 d . . . . .
H8 H 1.005464 0.605413 0.912594 0.037 Uiso 1 1 calc R U . . .
C18 C 0.2122(2) 0.76435(16) 0.7539(2) 0.0320(7) Uani 1 1 d . . . . .
H18A H 0.249044 0.723258 0.780274 0.038 Uiso 1 1 calc R U . . .
H18B H 0.181003 0.787891 0.804870 0.038 Uiso 1 1 calc R U . . .
C17 C 0.2847(2) 0.81222(14) 0.7137(2) 0.0282(7) Uani 1 1 d . . . . .
H17A H 0.246099 0.850438 0.681339 0.034 Uiso 1 1 calc R U . . .
H17B H 0.330185 0.832539 0.765034 0.034 Uiso 1 1 calc R U . . .
O2 O 0.45466(14) 0.73043(9) 0.76110(13) 0.0224(4) Uani 1 1 d . . . . .
C20 C 0.0471(2) 0.65971(15) 0.5838(2) 0.0281(7) Uani 1 1 d . . . . .
C27 C 1.1976(2) 0.09668(15) 0.4870(2) 0.0311(7) Uani 1 1 d . . . . .
C19 C 0.1326(2) 0.67697(15) 0.6553(2) 0.0299(7) Uani 1 1 d . . . . .
C31 C 0.7518(2) 0.02331(15) 0.1726(2) 0.0327(7) Uani 1 1 d . . . . .
H31A H 0.743267 -0.025479 0.152805 0.039 Uiso 1 1 calc R U . . .
H31B H 0.691454 0.036960 0.203406 0.039 Uiso 1 1 calc R U . . .
C28 C 1.2703(3) 0.08052(17) 0.4238(2) 0.0381(8) Uani 1 1 d . . . . .
H28A H 1.264698 0.031577 0.406759 0.057 Uiso 1 1 calc R U . . .
H28B H 1.338527 0.089940 0.453508 0.057 Uiso 1 1 calc R U . . .
H28C H 1.257563 0.108950 0.367657 0.057 Uiso 1 1 calc R U . . .
B1 B 0.9401(2) 0.40919(15) 0.7339(2) 0.0195(7) Uani 1 1 d . . . . .
C22 C -0.0118(2) 0.70824(17) 0.5435(2) 0.0374(8) Uani 1 1 d . . . . .
H22A H -0.000280 0.755319 0.559766 0.045 Uiso 1 1 calc R U . . .
H22B H -0.065790 0.696076 0.498218 0.045 Uiso 1 1 calc R U . . .
C21 C 0.0358(3) 0.58458(16) 0.5605(3) 0.0418(8) Uani 1 1 d . . . . .
H21A H -0.023007 0.577989 0.514716 0.063 Uiso 1 1 calc R U . . .
H21B H 0.026123 0.558432 0.617116 0.063 Uiso 1 1 calc R U . . .
H21C H 0.096942 0.568144 0.534487 0.063 Uiso 1 1 calc R U . . .
C30 C 1.0458(3) 0.17955(18) 0.2138(2) 0.0415(8) Uani 1 1 d . . . . .
H30A H 0.992699 0.178188 0.257362 0.050 Uiso 1 1 calc R U . . .
H30B H 1.062142 0.131394 0.197715 0.050 Uiso 1 1 calc R U . . .
C29 C 1.2222(3) 0.1188(2) 0.5777(3) 0.0633(13) Uani 1 1 d . . . . .
H29A H 1.291187 0.124050 0.601210 0.076 Uiso 1 1 calc R U . . .
H29B H 1.170070 0.128741 0.616309 0.076 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
Cl1 C9 1.713(3) . ?
Cl5 C31 1.761(3) . ?
Cl4 C31 1.756(3) . ?
Cl3 C30 1.751(3) . ?
Cl2 C30 1.759(3) . ?
F2 B1 1.382(4) . ?
F1 B1 1.386(3) . ?
O1 C13 1.401(3) . ?
O1 C16 1.364(3) . ?
O6 C25 1.445(3) . ?
O6 C26 1.336(4) . ?
O5 C23 1.223(3) . ?
O3 C18 1.456(3) . ?
O3 C19 1.334(3) . ?
O7 C26 1.207(3) . ?
N2 C6 1.399(3) . ?
N2 C9 1.353(3) . ?
N2 B1 1.539(4) . ?
N1 C4 1.403(3) . ?
N1 C1 1.336(3) . ?
N1 B1 1.558(3) . ?
N4 H4 0.8800 . ?
N4 C1 1.356(3) . ?
N4 C23 1.390(3) . ?
N3 H3 0.8800 . ?
N3 C16 1.323(3) . ?
N3 C17 1.439(4) . ?
N5 H5 0.8800 . ?
N5 C23 1.337(3) . ?
N5 C24 1.451(3) . ?
O4 C19 1.200(3) . ?
C13 C12 1.376(4) . ?
C13 C14 1.369(4) . ?
C4 C5 1.371(4) . ?
C4 C3 1.423(3) . ?
C1 C2 1.439(3) . ?
C16 O2 1.223(3) . ?
C10 C5 1.486(3) . ?
C10 C11 1.386(4) . ?
C10 C15 1.392(4) . ?
C6 C5 1.415(3) . ?
C6 C7 1.404(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.355(4) . ?
C3 H3A 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.387(4) . ?
C14 H14 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.502(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C9 C8 1.377(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(4) . ?
C26 C27 1.488(4) . ?
C8 H8 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.494(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C20 C19 1.493(4) . ?
C20 C22 1.320(4) . ?
C20 C21 1.497(4) . ?
C27 C28 1.426(5) . ?
C27 C29 1.384(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C22 H22A 0.9500 . ?
C22 H22B 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C29 H29A 0.9500 . ?
C29 H29B 0.9500 . ?

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
C16 O1 C13 116.0(2) . . ?
C26 O6 C25 116.5(2) . . ?
C19 O3 C18 117.7(2) . . ?
C6 N2 B1 125.7(2) . . ?
C9 N2 C6 106.2(2) . . ?
C9 N2 B1 128.1(2) . . ?
C4 N1 B1 124.9(2) . . ?
C1 N1 C4 108.1(2) . . ?
C1 N1 B1 126.9(2) . . ?
C1 N4 H4 117.6 . . ?
C1 N4 C23 124.8(2) . . ?
C23 N4 H4 117.6 . . ?
C16 N3 H3 119.7 . . ?
C16 N3 C17 120.6(2) . . ?
C17 N3 H3 119.7 . . ?
C23 N5 H5 119.6 . . ?
C23 N5 C24 120.7(2) . . ?
C24 N5 H5 119.6 . . ?
C12 C13 O1 119.4(2) . . ?
C14 C13 O1 118.8(2) . . ?
C14 C13 C12 121.8(2) . . ?
N1 C4 C3 107.1(2) . . ?
C5 C4 N1 121.6(2) . . ?
C5 C4 C3 131.3(2) . . ?
N1 C1 N4 121.1(2) . . ?
N1 C1 C2 109.7(2) . . ?
N4 C1 C2 129.2(2) . . ?
N3 C16 O1 110.6(2) . . ?
O2 C16 O1 123.4(2) . . ?
O2 C16 N3 126.0(3) . . ?
C11 C10 C5 119.9(2) . . ?
C11 C10 C15 119.2(2) . . ?
C15 C10 C5 120.9(2) . . ?
O5 C23 N4 122.5(2) . . ?
O5 C23 N5 123.7(2) . . ?
N5 C23 N4 113.7(2) . . ?
N2 C6 C5 120.7(2) . . ?
N2 C6 C7 107.9(2) . . ?
C7 C6 C5 131.2(2) . . ?
C4 C5 C10 120.1(2) . . ?
C4 C5 C6 120.2(2) . . ?
C6 C5 C10 119.7(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C1 C2 H2 126.8 . . ?
C3 C2 C1 106.4(2) . . ?
C3 C2 H2 126.8 . . ?
C4 C3 H3A 125.7 . . ?
C2 C3 C4 108.7(2) . . ?
C2 C3 H3A 125.7 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
C13 C14 C15 119.0(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
O6 C25 H25A 110.5 . . ?
O6 C25 H25B 110.5 . . ?
O6 C25 C24 106.1(2) . . ?
H25A C25 H25B 108.7 . . ?
C24 C25 H25A 110.5 . . ?
C24 C25 H25B 110.5 . . ?
N5 C24 C25 112.7(2) . . ?
N5 C24 H24A 109.0 . . ?
N5 C24 H24B 109.0 . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
N2 C9 Cl1 120.8(2) . . ?
N2 C9 C8 111.7(2) . . ?
C8 C9 Cl1 127.5(2) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 C6 107.9(2) . . ?
C8 C7 H7 126.1 . . ?
O6 C26 C27 112.4(2) . . ?
O7 C26 O6 123.2(3) . . ?
O7 C26 C27 124.3(3) . . ?
C9 C8 C7 106.4(2) . . ?
C9 C8 H8 126.8 . . ?
C7 C8 H8 126.8 . . ?
O3 C18 H18A 109.6 . . ?
O3 C18 H18B 109.6 . . ?
O3 C18 C17 110.2(2) . . ?
H18A C18 H18B 108.1 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
N3 C17 C18 113.4(2) . . ?
N3 C17 H17A 108.9 . . ?
N3 C17 H17B 108.9 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C19 C20 C21 115.1(3) . . ?
C22 C20 C19 121.4(3) . . ?
C22 C20 C21 123.4(3) . . ?
C28 C27 C26 116.7(3) . . ?
C29 C27 C26 119.2(3) . . ?
C29 C27 C28 124.1(3) . . ?
O3 C19 C20 113.6(2) . . ?
O4 C19 O3 123.0(3) . . ?
O4 C19 C20 123.5(3) . . ?
Cl5 C31 H31A 109.4 . . ?
Cl5 C31 H31B 109.4 . . ?
Cl4 C31 Cl5 111.15(18) . . ?
Cl4 C31 H31A 109.4 . . ?
Cl4 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F2 B1 F1 109.9(2) . . ?
F2 B1 N2 110.9(2) . . ?
F2 B1 N1 109.3(2) . . ?
F1 B1 N2 111.4(2) . . ?
F1 B1 N1 108.9(2) . . ?
N2 B1 N1 106.3(2) . . ?
C20 C22 H22A 120.0 . . ?
C20 C22 H22B 120.0 . . ?
H22A C22 H22B 120.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Cl3 C30 Cl2 111.0(2) . . ?
Cl3 C30 H30A 109.4 . . ?
Cl3 C30 H30B 109.4 . . ?
Cl2 C30 H30A 109.4 . . ?
Cl2 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C27 C29 H29A 120.0 . . ?
C27 C29 H29B 120.0 . . ?
H29A C29 H29B 120.0 . . ?

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
Cl1 C9 C8 C7 -179.0(2) . . . . ?
O1 C13 C12 C11 177.5(2) . . . . ?
O1 C13 C14 C15 -177.5(2) . . . . ?
O6 C25 C24 N5 61.7(3) . . . . ?
O6 C26 C27 C28 175.3(3) . . . . ?
O6 C26 C27 C29 -3.4(4) . . . . ?
O3 C18 C17 N3 -68.4(3) . . . . ?
O7 C26 C27 C28 -3.4(4) . . . . ?
O7 C26 C27 C29 178.0(3) . . . . ?
N2 C6 C5 C4 0.5(4) . . . . ?
N2 C6 C5 C10 177.4(2) . . . . ?
N2 C6 C7 C8 1.1(3) . . . . ?
N2 C9 C8 C7 0.6(4) . . . . ?
N1 C4 C5 C10 -173.3(2) . . . . ?
N1 C4 C5 C6 3.7(4) . . . . ?
N1 C4 C3 C2 1.3(3) . . . . ?
N1 C1 C2 C3 -1.6(3) . . . . ?
N4 C1 C2 C3 177.2(3) . . . . ?
C13 O1 C16 N3 -171.7(2) . . . . ?
C13 O1 C16 O2 8.3(4) . . . . ?
C4 N1 C1 N4 -176.5(2) . . . . ?
C4 N1 C1 C2 2.5(3) . . . . ?
C4 N1 B1 F2 -111.4(3) . . . . ?
C4 N1 B1 F1 128.6(3) . . . . ?
C4 N1 B1 N2 8.4(4) . . . . ?
C1 N1 C4 C5 175.6(3) . . . . ?
C1 N1 C4 C3 -2.4(3) . . . . ?
C1 N1 B1 F2 63.4(3) . . . . ?
C1 N1 B1 F1 -56.7(4) . . . . ?
C1 N1 B1 N2 -176.9(2) . . . . ?
C1 N4 C23 O5 4.4(4) . . . . ?
C1 N4 C23 N5 -175.0(2) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C16 O1 C13 C12 72.4(3) . . . . ?
C16 O1 C13 C14 -110.3(3) . . . . ?
C16 N3 C17 C18 -79.0(3) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C10 C15 C14 C13 0.3(4) . . . . ?
C23 N4 C1 N1 174.6(3) . . . . ?
C23 N4 C1 C2 -4.2(5) . . . . ?
C23 N5 C24 C25 84.1(3) . . . . ?
C6 N2 C9 Cl1 179.8(2) . . . . ?
C6 N2 C9 C8 0.1(3) . . . . ?
C6 N2 B1 F2 114.5(3) . . . . ?
C6 N2 B1 F1 -122.8(3) . . . . ?
C6 N2 B1 N1 -4.2(4) . . . . ?
C6 C7 C8 C9 -1.0(4) . . . . ?
C5 C4 C3 C2 -176.4(3) . . . . ?
C5 C10 C11 C12 -179.9(2) . . . . ?
C5 C10 C15 C14 179.9(2) . . . . ?
C5 C6 C7 C8 177.2(3) . . . . ?
C11 C10 C5 C4 53.4(4) . . . . ?
C11 C10 C5 C6 -123.5(3) . . . . ?
C11 C10 C15 C14 -0.4(4) . . . . ?
C12 C13 C14 C15 -0.3(4) . . . . ?
C3 C4 C5 C10 4.1(5) . . . . ?
C3 C4 C5 C6 -178.9(3) . . . . ?
C15 C10 C5 C4 -126.9(3) . . . . ?
C15 C10 C5 C6 56.1(4) . . . . ?
C15 C10 C11 C12 0.4(4) . . . . ?
C14 C13 C12 C11 0.3(4) . . . . ?
C25 O6 C26 O7 -2.2(4) . . . . ?
C25 O6 C26 C27 179.1(2) . . . . ?
C24 N5 C23 O5 5.7(4) . . . . ?
C24 N5 C23 N4 -174.9(2) . . . . ?
C9 N2 C6 C5 -177.3(2) . . . . ?
C9 N2 C6 C7 -0.7(3) . . . . ?
C9 N2 B1 F2 -68.4(4) . . . . ?
C9 N2 B1 F1 54.3(4) . . . . ?
C9 N2 B1 N1 172.9(2) . . . . ?
C7 C6 C5 C4 -175.2(3) . . . . ?
C7 C6 C5 C10 1.7(5) . . . . ?
C26 O6 C25 C24 175.0(2) . . . . ?
C18 O3 C19 O4 -2.7(5) . . . . ?
C18 O3 C19 C20 178.2(2) . . . . ?
C17 N3 C16 O1 -179.8(2) . . . . ?
C17 N3 C16 O2 0.2(4) . . . . ?
C19 O3 C18 C17 111.7(3) . . . . ?
B1 N2 C6 C5 0.3(4) . . . . ?
B1 N2 C6 C7 176.9(3) . . . . ?
B1 N2 C9 Cl1 2.2(4) . . . . ?
B1 N2 C9 C8 -177.5(3) . . . . ?
B1 N1 C4 C5 -8.8(4) . . . . ?
B1 N1 C4 C3 173.2(2) . . . . ?
B1 N1 C1 N4 8.0(4) . . . . ?
B1 N1 C1 C2 -173.0(3) . . . . ?
C22 C20 C19 O3 8.8(4) . . . . ?
C22 C20 C19 O4 -170.3(3) . . . . ?
C21 C20 C19 O3 -172.7(3) . . . . ?
C21 C20 C19 O4 8.2(5) . . . . ?

_vrf_PLAT029_FE1                 
;
PROBLEM: diffrn_measured_fraction_theta_full value Low .      
RESPONSE:...
This is due to the poor crystal quality.
;
# end Validation Reply Form

_olex2_submission_special_instructions 'No special instructions were received'
