# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_kvcrnbnimdbf
_database_code_depnum_ccdc_archive 'CCDC 2267326'
loop_
_audit_author_name
_audit_author_address
'Krishnan Venkatasubbaiah'
;National Institute of Science Education and Research (NISER)
India
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_audit_creation_date             2023-06-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H28 B F2 N3 O3, C H Cl3'
_chemical_formula_sum            'C38 H29 B Cl3 F2 N3 O3'
_chemical_formula_weight         730.80
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   11.5584(4)
_cell_length_b                   12.9493(5)
_cell_length_c                   13.6334(5)
_cell_angle_alpha                100.768(3)
_cell_angle_beta                 97.117(3)
_cell_angle_gamma                113.238(3)
_cell_volume                     1797.32(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15963
_cell_measurement_temperature    277(20)
_cell_measurement_theta_max      75.2610
_cell_measurement_theta_min      3.8420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.740
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23597
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        65.000
_diffrn_reflns_theta_max         65.000
_diffrn_reflns_theta_min         3.382
_diffrn_ambient_temperature      277(20)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5230
_reflns_number_total             6104
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0019(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         6104
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0648
_refine_ls_restrained_S_all      1.087
_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)+(0.1545P)²+0.1967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2024
_refine_ls_wR_factor_ref         0.2099
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H15(0.047) H35A(0.067) H35B(0.067) H8(0.066) H30(0.069)
 H10(0.068) H34(0.071) H22(0.077) H24(0.081) H9(0.072) H18(0.085) H28(0.085)
 H36A(0.089) H36B(0.089) H33(0.097) H32(0.099) H31(0.096) H25(0.103) H21(0.109)
 H27(0.111) H26(0.111) H19(0.123) H20(0.137) H37A(0.131) H37B(0.131)
 H38A(0.314) H38B(0.314) H38C(0.314) 1S(0.145) H1(0.097)
 Fixed X: H15(0.282217) H35A(0.141001) H35B(0.038868) H8(-0.050503)
 H30(0.316405) H10(-0.141767) H34(0.559537) H22(0.677652) H24(0.194239) H9(-
 0.170301) H18(0.449635) H28(0.568529) H36A(0.198554) H36B(0.302138)
 H33(0.621629) H32(0.52826) H31(0.376798) H25(0.226169) H21(0.847624)
 H27(0.601084) H26(0.432184) H19(0.620078) H20(0.81883) H37A(0.165733)
 H37B(0.275446) H38A(0.428203) H38B(0.340304) H38C(0.325102) 1S(0.971501)
 H1(0.973573)
 Fixed Y: H15(0.645484) H35A(0.347367) H35B(0.341637) H8(0.854964)
 H30(0.620237) H10(0.622164) H34(0.802755) H22(0.927124) H24(0.996687)
 H9(0.770388) H18(0.899118) H28(1.148916) H36A(0.479668) H36B(0.493771)
 H33(0.651196) H32(0.485865) H31(0.470012) H25(1.154127) H21(0.958188)
 H27(1.300636) H26(1.303791) H19(0.93401) H20(0.958152) H37A(0.285253)
 H37B(0.304834) H38A(0.424384) H38B(0.316964) H38C(0.433471) 1S(0.375594)
 H1(0.384697)
 Fixed Z: H15(0.468905) H35A(0.64742) H35B(0.714389) H8(0.57036) H30(0.223865)
 H10(0.738174) H34(0.495129) H22(0.37118) H24(0.182056) H9(0.68002)
 H18(0.111145) H28(0.320082) H36A(0.850127) H36B(0.783145) H33(0.49436)
 H32(0.361107) H31(0.226837) H25(0.112467) H21(0.289716) H27(0.245761)
 H26(0.142213) H19(0.030898) H20(0.118968) H37A(0.835427) H37B(0.774329)
 H38A(0.914064) H38B(0.94948) H38C(0.975536) 1S(0.079682) H1(0.089074)
;
_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
F2 F 0.21094(12) 1.06574(10) 0.41806(12) 0.0631(4) Uani 1 1 d . . . . .
F1 F 0.06457(11) 0.90480(13) 0.29889(11) 0.0701(4) Uani 1 1 d . . . . .
O3 O 0.11251(14) 0.89635(12) 0.46566(12) 0.0537(4) Uani 1 1 d . . . . .
O2 O 0.24745(14) 0.49276(13) 0.56568(13) 0.0602(4) Uani 1 1 d . . . . .
N2 N 0.27201(14) 0.91235(13) 0.35954(12) 0.0421(4) Uani 1 1 d . . . . .
N3 N 0.39111(13) 0.81605(12) 0.35638(12) 0.0416(4) Uani 1 1 d . . . . .
O1 O -0.04664(16) 0.48035(15) 0.76090(13) 0.0652(4) Uani 1 1 d . . . . .
N1 N 0.09938(15) 0.48552(14) 0.66275(13) 0.0485(4) Uani 1 1 d . . . . .
C14 C 0.15538(15) 0.62603(15) 0.55931(15) 0.0399(4) Uani 1 1 d . . . . .
C4 C 0.29021(15) 0.82669(15) 0.39151(15) 0.0395(4) Uani 1 1 d . . . . .
C5 C 0.21534(16) 0.76755(15) 0.45773(15) 0.0399(4) Uani 1 1 d . . . . .
C15 C 0.22599(15) 0.67459(15) 0.49220(14) 0.0388(4) Uani 1 1 d . . . . .
H15 H 0.282217 0.645484 0.468905 0.047 Uiso 1 1 calc R U . . .
C16 C 0.06879(16) 0.66748(16) 0.59458(14) 0.0404(4) Uani 1 1 d . . . . .
C29 C 0.43166(16) 0.72527(16) 0.35953(16) 0.0432(4) Uani 1 1 d . . . . .
C6 C 0.12827(16) 0.80889(15) 0.49219(15) 0.0409(4) Uani 1 1 d . . . . .
C11 C -0.00468(17) 0.61746(17) 0.66224(15) 0.0456(5) Uani 1 1 d . . . . .
C3 C 0.43880(17) 0.89837(15) 0.30063(15) 0.0436(4) Uani 1 1 d . . . . .
C2 C 0.36416(17) 0.95842(16) 0.30348(15) 0.0434(4) Uani 1 1 d . . . . .
C13 C 0.17302(16) 0.53083(16) 0.59376(15) 0.0438(5) Uani 1 1 d . . . . .
C7 C 0.05265(17) 0.75843(16) 0.56060(15) 0.0428(4) Uani 1 1 d . . . . .
C12 C 0.01248(18) 0.52318(18) 0.69954(16) 0.0487(5) Uani 1 1 d . . . . .
C17 C 0.54628(19) 0.91104(16) 0.25015(17) 0.0500(5) Uani 1 1 d . . . . .
C23 C 0.3780(2) 1.05666(17) 0.25905(17) 0.0515(5) Uani 1 1 d . U . . .
C35 C 0.1191(2) 0.39296(19) 0.70053(18) 0.0561(5) Uani 1 1 d . . . . .
H35A H 0.141001 0.347367 0.647420 0.067 Uiso 1 1 calc R U . . .
H35B H 0.038868 0.341637 0.714389 0.067 Uiso 1 1 calc R U . . .
C8 C -0.0387(2) 0.79579(19) 0.59327(18) 0.0546(5) Uani 1 1 d . . . . .
H8 H -0.050503 0.854964 0.570360 0.066 Uiso 1 1 calc R U . . .
C30 C 0.3772(2) 0.62658(18) 0.27891(19) 0.0574(5) Uani 1 1 d . . . . .
H30 H 0.316405 0.620237 0.223865 0.069 Uiso 1 1 calc R U . . .
C10 C -0.0932(2) 0.6558(2) 0.69361(18) 0.0565(5) Uani 1 1 d . . . . .
H10 H -0.141767 0.622164 0.738174 0.068 Uiso 1 1 calc R U . . .
C34 C 0.52291(19) 0.7362(2) 0.44091(19) 0.0593(6) Uani 1 1 d . . . . .
H34 H 0.559537 0.802755 0.495129 0.071 Uiso 1 1 calc R U . . .
C22 C 0.6658(2) 0.9280(2) 0.3027(2) 0.0642(6) Uani 1 1 d . . . . .
H22 H 0.677652 0.927124 0.371180 0.077 Uiso 1 1 calc R U . . .
C24 C 0.2758(3) 1.0581(2) 0.1960(2) 0.0671(6) Uani 1 1 d . U . . .
H24 H 0.194239 0.996687 0.182056 0.081 Uiso 1 1 calc R U . . .
C9 C -0.1102(2) 0.7453(2) 0.65870(19) 0.0600(6) Uani 1 1 d . . . . .
H9 H -0.170301 0.770388 0.680020 0.072 Uiso 1 1 calc R U . . .
B1 B 0.16121(19) 0.94711(18) 0.38488(19) 0.0451(5) Uani 1 1 d . . . . .
C18 C 0.5298(3) 0.9119(2) 0.1473(2) 0.0710(7) Uani 1 1 d . . . . .
H18 H 0.449635 0.899118 0.111145 0.085 Uiso 1 1 calc R U . . .
C28 C 0.4993(3) 1.14892(19) 0.2773(2) 0.0705(7) Uani 1 1 d . U . . .
H28 H 0.568529 1.148916 0.320082 0.085 Uiso 1 1 calc R U . . .
C36 C 0.2230(2) 0.4387(2) 0.7954(2) 0.0743(7) Uani 1 1 d . . . . .
H36A H 0.198554 0.479668 0.850127 0.089 Uiso 1 1 calc R U . . .
H36B H 0.302138 0.493771 0.783145 0.089 Uiso 1 1 calc R U . . .
C33 C 0.5595(2) 0.6449(3) 0.4404(3) 0.0811(8) Uani 1 1 d . . . . .
H33 H 0.621629 0.651196 0.494360 0.097 Uiso 1 1 calc R U . . .
C32 C 0.5042(3) 0.5464(2) 0.3606(3) 0.0828(9) Uani 1 1 d . . . . .
H32 H 0.528260 0.485865 0.361107 0.099 Uiso 1 1 calc R U . . .
C31 C 0.4140(3) 0.5370(2) 0.2806(3) 0.0803(8) Uani 1 1 d . . . . .
H31 H 0.376798 0.470012 0.226837 0.096 Uiso 1 1 calc R U . . .
C25 C 0.2953(4) 1.1518(3) 0.1533(2) 0.0862(8) Uani 1 1 d . U . . .
H25 H 0.226169 1.154127 0.112467 0.103 Uiso 1 1 calc R U . . .
C21 C 0.7677(3) 0.9464(3) 0.2538(3) 0.0907(10) Uani 1 1 d . . . . .
H21 H 0.847624 0.958188 0.289716 0.109 Uiso 1 1 calc R U . . .
C27 C 0.5190(4) 1.2403(2) 0.2333(3) 0.0921(9) Uani 1 1 d . U . . .
H27 H 0.601084 1.300636 0.245761 0.111 Uiso 1 1 calc R U . . .
C26 C 0.4188(4) 1.2422(3) 0.1720(3) 0.0923(9) Uani 1 1 d . U . . .
H26 H 0.432184 1.303791 0.142213 0.111 Uiso 1 1 calc R U . . .
C19 C 0.6312(4) 0.9313(3) 0.0990(3) 0.1024(11) Uani 1 1 d . . . . .
H19 H 0.620078 0.934010 0.030898 0.123 Uiso 1 1 calc R U . . .
C20 C 0.7509(4) 0.9472(3) 0.1521(4) 0.1145(15) Uani 1 1 d . . . . .
H20 H 0.818830 0.958152 0.118968 0.137 Uiso 1 1 calc R U . . .
C37 C 0.2466(3) 0.3427(3) 0.8279(3) 0.1094(13) Uani 1 1 d . . . . .
H37A H 0.165733 0.285253 0.835427 0.131 Uiso 1 1 calc R U . . .
H37B H 0.275446 0.304834 0.774329 0.131 Uiso 1 1 calc R U . . .
C38 C 0.3436(6) 0.3829(5) 0.9254(6) 0.210(4) Uani 1 1 d . U . . .
H38A H 0.428203 0.424384 0.914064 0.314 Uiso 1 1 calc R U . . .
H38B H 0.340304 0.316964 0.949480 0.314 Uiso 1 1 calc R U . . .
H38C H 0.325102 0.433471 0.975536 0.314 Uiso 1 1 calc R U . . .
Cl1 Cl 0.9881(6) 0.2006(4) 0.0282(3) 0.1479(17) Uani 0.569(12) 1 d . U P A 1
Cl3 Cl 0.7783(4) 0.2464(4) 0.0817(4) 0.1243(13) Uani 0.569(12) 1 d . U P A 1
Cl2 Cl 0.9018(4) 0.3367(4) -0.0851(3) 0.1110(12) Uani 0.569(12) 1 d . U P A 1
C1 C 0.9112(15) 0.3032(17) 0.0294(14) 0.121(5) Uani 0.569(12) 1 d . U P A 1
1S H 0.971501 0.375594 0.079682 0.145 Uiso 0.569(12) 1 calc R U P A 1
C1_1 C 0.9361(14) 0.3097(17) 0.0377(13) 0.081(4) Uani 0.431(12) 1 d D U P A 2
H1_1 H 0.973573 0.384697 0.089074 0.097 Uiso 0.431(12) 1 calc R U P A 2
Cl1_1 Cl 1.0514(15) 0.2597(18) 0.0208(7) 0.246(5) Uani 0.431(12) 1 d D U P A 2
Cl2_1 Cl 0.8679(12) 0.3217(9) -0.0750(7) 0.227(5) Uani 0.431(12) 1 d D U P A 2
Cl3_1 Cl 0.8064(10) 0.2136(9) 0.0689(6) 0.165(3) Uani 0.431(12) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F2 B1 1.369(2) . ?
F1 B1 1.369(3) . ?
O3 C6 1.321(2) . ?
O3 B1 1.447(3) . ?
O2 C13 1.215(2) . ?
N2 C4 1.344(2) . ?
N2 C2 1.395(2) . ?
N2 B1 1.571(2) . ?
N3 C4 1.360(2) . ?
N3 C29 1.432(2) . ?
N3 C3 1.400(2) . ?
O1 C12 1.221(2) . ?
N1 C13 1.402(2) . ?
N1 C12 1.385(3) . ?
N1 C35 1.473(3) . ?
C14 C15 1.376(3) . ?
C14 C16 1.403(3) . ?
C14 C13 1.474(2) . ?
C4 C5 1.442(3) . ?
C5 C15 1.414(2) . ?
C5 C6 1.403(2) . ?
C16 C11 1.405(3) . ?
C16 C7 1.411(3) . ?
C29 C30 1.381(3) . ?
C29 C34 1.377(3) . ?
C6 C7 1.428(3) . ?
C11 C12 1.479(3) . ?
C11 C10 1.380(3) . ?
C3 C2 1.370(3) . ?
C3 C17 1.462(3) . ?
C2 C23 1.470(3) . ?
C7 C8 1.409(3) . ?
C17 C22 1.388(3) . ?
C17 C18 1.394(3) . ?
C23 C24 1.381(3) . ?
C23 C28 1.391(3) . ?
C35 C36 1.494(3) . ?
C8 C9 1.372(3) . ?
C30 C31 1.387(3) . ?
C10 C9 1.404(3) . ?
C34 C33 1.403(4) . ?
C22 C21 1.385(4) . ?
C24 C25 1.393(4) . ?
C18 C19 1.375(4) . ?
C28 C27 1.378(3) . ?
C36 C37 1.504(4) . ?
C33 C32 1.373(5) . ?
C32 C31 1.364(5) . ?
C25 C26 1.398(5) . ?
C21 C20 1.379(6) . ?
C27 C26 1.353(5) . ?
C19 C20 1.397(7) . ?
C37 C38 1.485(5) . ?
Cl1 C1 1.87(2) . ?
Cl3 C1 1.727(16) . ?
Cl2 C1 1.698(16) . ?
C1_1 Cl1_1 1.717(13) . ?
C1_1 Cl2_1 1.700(14) . ?
C1_1 Cl3_1 1.691(14) . ?

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
C6 O3 B1 125.62(15) . . ?
C4 N2 C2 108.62(14) . . ?
C4 N2 B1 122.05(15) . . ?
C2 N2 B1 129.33(15) . . ?
C4 N3 C29 126.99(14) . . ?
C4 N3 C3 108.93(14) . . ?
C3 N3 C29 123.36(15) . . ?
C13 N1 C35 117.05(16) . . ?
C12 N1 C13 124.92(16) . . ?
C12 N1 C35 118.01(17) . . ?
C15 C14 C16 120.18(17) . . ?
C15 C14 C13 118.97(16) . . ?
C16 C14 C13 120.85(17) . . ?
N2 C4 N3 108.26(15) . . ?
N2 C4 C5 121.69(15) . . ?
N3 C4 C5 129.91(16) . . ?
C15 C5 C4 125.11(15) . . ?
C6 C5 C4 116.53(16) . . ?
C6 C5 C15 118.33(16) . . ?
C14 C15 C5 121.75(16) . . ?
C14 C16 C11 120.50(17) . . ?
C14 C16 C7 120.17(17) . . ?
C11 C16 C7 119.32(17) . . ?
C30 C29 N3 118.41(17) . . ?
C34 C29 N3 120.83(19) . . ?
C34 C29 C30 120.76(19) . . ?
O3 C6 C5 123.01(17) . . ?
O3 C6 C7 116.23(16) . . ?
C5 C6 C7 120.75(17) . . ?
C16 C11 C12 119.90(17) . . ?
C10 C11 C16 120.16(19) . . ?
C10 C11 C12 119.94(18) . . ?
N3 C3 C17 124.14(16) . . ?
C2 C3 N3 106.23(15) . . ?
C2 C3 C17 129.61(17) . . ?
N2 C2 C23 124.59(16) . . ?
C3 C2 N2 107.95(15) . . ?
C3 C2 C23 127.43(17) . . ?
O2 C13 N1 120.55(17) . . ?
O2 C13 C14 123.04(17) . . ?
N1 C13 C14 116.40(16) . . ?
C16 C7 C6 118.79(16) . . ?
C8 C7 C16 119.52(17) . . ?
C8 C7 C6 121.68(18) . . ?
O1 C12 N1 120.94(19) . . ?
O1 C12 C11 121.65(19) . . ?
N1 C12 C11 117.40(16) . . ?
C22 C17 C3 122.0(2) . . ?
C22 C17 C18 119.1(2) . . ?
C18 C17 C3 118.8(2) . . ?
C24 C23 C2 122.2(2) . . ?
C24 C23 C28 118.8(2) . . ?
C28 C23 C2 119.0(2) . . ?
N1 C35 C36 113.10(18) . . ?
C9 C8 C7 120.3(2) . . ?
C29 C30 C31 119.5(2) . . ?
C11 C10 C9 120.43(19) . . ?
C29 C34 C33 118.7(2) . . ?
C21 C22 C17 120.5(3) . . ?
C23 C24 C25 119.8(3) . . ?
C8 C9 C10 120.25(18) . . ?
F2 B1 F1 111.39(17) . . ?
F2 B1 O3 109.23(18) . . ?
F2 B1 N2 108.87(15) . . ?
F1 B1 O3 109.89(16) . . ?
F1 B1 N2 108.88(17) . . ?
O3 B1 N2 108.52(15) . . ?
C19 C18 C17 120.5(3) . . ?
C27 C28 C23 121.4(3) . . ?
C35 C36 C37 111.7(2) . . ?
C32 C33 C34 120.4(2) . . ?
C31 C32 C33 120.1(2) . . ?
C32 C31 C30 120.5(3) . . ?
C24 C25 C26 119.9(3) . . ?
C20 C21 C22 120.2(3) . . ?
C26 C27 C28 119.9(3) . . ?
C27 C26 C25 120.2(2) . . ?
C18 C19 C20 120.0(3) . . ?
C21 C20 C19 119.7(3) . . ?
C38 C37 C36 113.8(4) . . ?
Cl3 C1 Cl1 105.3(9) . . ?
Cl2 C1 Cl1 109.7(11) . . ?
Cl2 C1 Cl3 122.9(9) . . ?
Cl2_1 C1_1 Cl1_1 110.7(10) . . ?
Cl3_1 C1_1 Cl1_1 113.0(9) . . ?
Cl3_1 C1_1 Cl2_1 101.5(9) . . ?

loop_
_shelx_include_file_name
_shelx_include_file
_shelx_include_file_checksum
BF1_a.bodd
;

!ATOM F2!

!ATOM F1!

!ATOM O3!

!ATOM O2!
!INVARIOMNAME O@6c_0!
BEDE O2 C13 0.586 20.563 30.194 40.592
LONE O2 9 20.820 30.342 40.592 0.398 101.73

!ATOM N2!

!ATOM N3!
!INVARIOMNAME 5-N#5c[2c#5c]#5c[#5n1c]1c_0!
BEDE N3 C3 0.696 20.558 30.319 40.569
BEDE N3 C4 0.889 20.407 30.219 40.569
BEDE N3 C29 0.955 20.420 30.423 40.569
LONE N3 6 21.016 30.352 40.569 0.419

!ATOM O1!
!INVARIOMNAME O@6c_0!
BEDE O1 C12 0.589 20.563 30.194 40.592
LONE O1 9 20.820 30.342 40.592 0.398 101.73

!ATOM N1!
!INVARIOMNAME 6-N#6c[#6c1h]#6c[#6c1h]1c_0!
BEDE N1 C13 0.595 20.587 30.302 40.571
BEDE N1 C12 0.589 20.587 30.302 40.571
BEDE N1 C35 0.692 20.549 30.332 40.571
LONE N1 6 21.077 30.347 40.571 0.355

!ATOM C14!
!INVARIOMNAME 612-C#612c#66c[#6612c#612c]#12c_0!
BEDE C14 C16 0.923 20.540 30.195 40.555
BEDE C14 C15 0.865 20.612 30.220 40.555
BEDE C14 C13 0.966 20.612 30.220 40.555

!ATOM C4!
!INVARIOMNAME 5-C#5n[#5n]#5n[#5c@6c]1c_0!
BEDE C4 N2 0.729 20.701 30.290 40.558
BEDE C4 C5 0.777 20.517 30.298 40.558
BEDE C4 N3 0.836 20.403 30.428 40.558

!ATOM C5!
!INVARIOMNAME 6-C#6c[#6c1o]#6c[#6c1h]1c_0!
BEDE C5 C4 0.661 20.452 30.410 40.560
BEDE C5 C6 0.651 20.569 30.189 40.560
BEDE C5 C15 0.540 20.672 30.310 40.560

!ATOM C15!
!INVARIOMNAME 6-C#66c[#66c#6c]#6c[#6c1br]1h_0!
BEDE C15 C14 0.928 20.533 30.103 40.358
BEDE C15 H15 0.436 20.748 30.273 40.358
BEDE C15 C5 0.873 20.648 30.108 40.358

!ATOM H15!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H15 C15 0.493 20.455 30.341 40.558

!ATOM C16!
!INVARIOMNAME 66-C#6612c#612c#612c_0!
BEDE C16 C11 0.838 20.644 30.270 40.555
BEDE C16 C7 0.841 20.644 30.270 40.555

!ATOM C29!
!INVARIOMNAME 6-C#6c[#6c1c]#6c[#6c1c]1n_0!
BEDE C29 N3 0.720 20.516 30.451 40.576
BEDE C29 C30 0.668 20.747 30.250 40.576
BEDE C29 C34 0.668 20.747 30.250 40.576

!ATOM C6!
!INVARIOMNAME 6-C2o#66c[#66c#6c]#6c[#6c@6c]_0!
BEDE C6 O3 0.757 20.922 30.380 40.575
BEDE C6 C7 0.868 20.543 30.291 40.575
BEDE C6 C5 1.018 20.518 30.223 40.575

!ATOM C11!
!INVARIOMNAME 612-C#612c#66c[#6612c#612c]#12c_0!
BEDE C11 C16 0.917 20.540 30.195 40.555
BEDE C11 C10 0.876 20.612 30.220 40.555
BEDE C11 C12 0.970 20.612 30.220 40.555

!ATOM C3!
!INVARIOMNAME 5-C#5n[#5n1h]#5c[#5c@6c]1c_0!
BEDE C3 N3 0.741 20.360 30.335 40.562
BEDE C3 C2 0.770 20.667 30.260 40.562
BEDE C3 C17 1.063 20.466 30.278 40.562

!ATOM C2!
!INVARIOMNAME 5-C#5n[#5n]#5c[#5c@6c]1c_0!
BEDE C2 C23 1.073 20.466 30.278 40.562
BEDE C2 N2 0.731 20.617 30.291 40.562
BEDE C2 C3 0.792 20.667 30.260 40.562

!ATOM C13!
!INVARIOMNAME 6-C#6n[#6c]#66c[#66c#6c]1o_0!
BEDE C13 C14 1.002 20.513 30.240 40.559
BEDE C13 N1 0.820 20.663 30.346 40.559
BEDE C13 O2 0.612 20.297 30.599 40.559

!ATOM C7!
!INVARIOMNAME 612-C#612c#66c[#6612c#612c]#12c_0!
BEDE C7 C16 0.921 20.540 30.195 40.555
BEDE C7 C8 0.895 20.612 30.220 40.555
BEDE C7 C6 0.934 20.612 30.220 40.555

!ATOM C12!
!INVARIOMNAME 6-C#6n[#6c]#66c[#66c#6c]1o_0!
BEDE C12 C11 1.006 20.513 30.240 40.559
BEDE C12 N1 0.811 20.663 30.346 40.559
BEDE C12 O1 0.615 20.297 30.599 40.559

!ATOM C17!
!INVARIOMNAME 6-C#6c[#6c@6c]#6c[#6c1h]1c_0!
BEDE C17 C22 0.927 20.465 30.204 40.567
BEDE C17 C18 0.550 20.639 30.326 40.567
BEDE C17 C3 0.684 20.607 30.365 40.567

!ATOM C23!
!INVARIOMNAME 6-C#6c[#6c@6c]#6c[#6c1h]1c_0!
BEDE C23 C24 0.923 20.465 30.204 40.567
BEDE C23 C28 0.550 20.639 30.326 40.567
BEDE C23 C2 0.688 20.607 30.365 40.567

!ATOM C35!
!INVARIOMNAME C@6n1c1h1h_0!
BEDE C35 N1 0.717 20.309 30.523 40.569
BEDE C35 C36 1.054 20.484 30.373 40.569
BEDE C35 H35A 0.330 20.768 30.390 40.569
BEDE C35 H35B 0.330 20.768 30.390 40.569

!ATOM H35A!
!INVARIOMNAME H1c[@6n1c1h]&C@6n1c1h1h_0!
BEDE H35A C35 0.519 20.361 30.350 40.569

!ATOM H35B!
!INVARIOMNAME H1c[@6n1c1h]&C@6n1c1h1h_0!
BEDE H35B C35 0.519 20.361 30.350 40.569

!ATOM C8!
!INVARIOMNAME 6-C#66c[#66c#6c]#6c[#6c1c]1h_0!
BEDE C8 H8 0.311 20.681 30.323 40.566
BEDE C8 C9 0.663 20.683 30.249 40.566
BEDE C8 C7 0.818 20.590 30.220 40.566

!ATOM H8!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H8 C8 0.493 20.455 30.341 40.558

!ATOM C30!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C30 H30 0.330 20.652 30.426 40.456
BEDE C30 C29 0.915 20.597 30.119 40.456
BEDE C30 C31 0.923 20.597 30.119 40.456

!ATOM H30!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H30 C30 0.493 20.455 30.341 40.558

!ATOM C10!
!INVARIOMNAME 6-C#66c[#66c#6c]#6c[#6c1br]1h_0!
BEDE C10 C11 0.939 20.533 30.103 40.358
BEDE C10 H10 0.436 20.748 30.273 40.358
BEDE C10 C9 0.857 20.648 30.108 40.358

!ATOM H10!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H10 C10 0.493 20.455 30.341 40.558

!ATOM C34!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C34 H34 0.330 20.652 30.426 40.456
BEDE C34 C29 0.916 20.597 30.119 40.456
BEDE C34 C33 0.933 20.597 30.119 40.456

!ATOM H34!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H34 C34 0.493 20.455 30.341 40.558

!ATOM C22!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1c]1h_0!
BEDE C22 C17 0.788 20.409 30.078 40.405
BEDE C22 C21 0.887 20.590 30.108 40.405
BEDE C22 H22 0.310 20.788 30.319 40.405

!ATOM H22!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H22 C22 0.493 20.455 30.341 40.558

!ATOM C24!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1c]1h_0!
BEDE C24 C23 0.785 20.409 30.078 40.405
BEDE C24 C25 0.894 20.590 30.108 40.405
BEDE C24 H24 0.310 20.788 30.319 40.405

!ATOM H24!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H24 C24 0.493 20.455 30.341 40.558

!ATOM C9!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C9 H9 0.330 20.652 30.426 40.456
BEDE C9 C8 0.912 20.597 30.119 40.456
BEDE C9 C10 0.925 20.597 30.119 40.456

!ATOM H9!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H9 C9 0.493 20.455 30.341 40.558

!ATOM B1!

!ATOM C18!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1c]1h_0!
BEDE C18 C17 0.790 20.409 30.078 40.405
BEDE C18 C19 0.880 20.590 30.108 40.405
BEDE C18 H18 0.310 20.788 30.319 40.405

!ATOM H18!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H18 C18 0.493 20.455 30.341 40.558

!ATOM C28!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1c]1h_0!
BEDE C28 C23 0.790 20.409 30.078 40.405
BEDE C28 C27 0.880 20.590 30.108 40.405
BEDE C28 H28 0.310 20.788 30.319 40.405

!ATOM H28!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H28 C28 0.493 20.455 30.341 40.558

!ATOM C36!
!INVARIOMNAME 3-C#3c[#3c1c1c]#3c[#3c1h1h]1h1h_0!
BEDE C36 H36A 0.365 20.708 30.402 40.562
BEDE C36 H36B 0.365 20.708 30.402 40.562
BEDE C36 C35 0.746 20.453 30.307 40.562
BEDE C36 C37 0.690 20.457 30.399 40.562

!ATOM H36A!
!INVARIOMNAME H@3c&3-C#3c[#3c1f1h]#3c[#3c@6n1h]1h1h_0!
BEDE H36A C36 0.486 20.459 30.354 40.564

!ATOM H36B!
!INVARIOMNAME H@3c&3-C#3c[#3c1f1h]#3c[#3c@6n1h]1h1h_0!
BEDE H36B C36 0.486 20.459 30.354 40.564

!ATOM C33!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C33 H33 0.330 20.652 30.426 40.456
BEDE C33 C34 0.933 20.597 30.119 40.456
BEDE C33 C32 0.903 20.597 30.119 40.456

!ATOM H33!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H33 C33 0.493 20.455 30.341 40.558

!ATOM C32!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C32 H32 0.330 20.652 30.426 40.456
BEDE C32 C33 0.903 20.597 30.119 40.456
BEDE C32 C31 0.901 20.597 30.119 40.456

!ATOM H32!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H32 C32 0.493 20.455 30.341 40.558

!ATOM C31!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C31 H31 0.330 20.652 30.426 40.456
BEDE C31 C30 0.923 20.597 30.119 40.456
BEDE C31 C32 0.901 20.597 30.119 40.456

!ATOM H31!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H31 C31 0.493 20.455 30.341 40.558

!ATOM C25!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C25 H25 0.330 20.652 30.426 40.456
BEDE C25 C24 0.929 20.597 30.119 40.456
BEDE C25 C26 0.922 20.597 30.119 40.456

!ATOM H25!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H25 C25 0.493 20.455 30.341 40.558

!ATOM C21!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C21 H21 0.330 20.652 30.426 40.456
BEDE C21 C22 0.922 20.597 30.119 40.456
BEDE C21 C20 0.907 20.597 30.119 40.456

!ATOM H21!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H21 C21 0.493 20.455 30.341 40.558

!ATOM C27!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C27 H27 0.330 20.652 30.426 40.456
BEDE C27 C28 0.915 20.597 30.119 40.456
BEDE C27 C26 0.898 20.597 30.119 40.456

!ATOM H27!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H27 C27 0.493 20.455 30.341 40.558

!ATOM C26!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C26 H26 0.330 20.652 30.426 40.456
BEDE C26 C25 0.922 20.597 30.119 40.456
BEDE C26 C27 0.898 20.597 30.119 40.456

!ATOM H26!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H26 C26 0.493 20.455 30.341 40.558

!ATOM C19!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C19 H19 0.330 20.652 30.426 40.456
BEDE C19 C18 0.915 20.597 30.119 40.456
BEDE C19 C20 0.929 20.597 30.119 40.456

!ATOM H19!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H19 C19 0.493 20.455 30.341 40.558

!ATOM C20!
!INVARIOMNAME 6-C#6c[#6c1br]#6c[#6c1br]1h_0!
BEDE C20 H20 0.330 20.652 30.426 40.456
BEDE C20 C21 0.907 20.597 30.119 40.456
BEDE C20 C19 0.929 20.597 30.119 40.456

!ATOM H20!
!INVARIOMNAME H@6c&6-C#6c[2s#6n]#6c[#6n1h]1h_0!
BEDE H20 C20 0.493 20.455 30.341 40.558

!ATOM C37!
!INVARIOMNAME 3-C#3c[#3c1c1c]#3c[#3c1h1h]1h1h_0!
BEDE C37 H37A 0.365 20.708 30.402 40.562
BEDE C37 H37B 0.365 20.708 30.402 40.562
BEDE C37 C38 0.742 20.453 30.307 40.562
BEDE C37 C36 0.690 20.457 30.399 40.562

!ATOM H37A!
!INVARIOMNAME H@3c&3-C#3c[#3c1f1h]#3c[#3c@6n1h]1h1h_0!
BEDE H37A C37 0.486 20.459 30.354 40.564

!ATOM H37B!
!INVARIOMNAME H@3c&3-C#3c[#3c1f1h]#3c[#3c@6n1h]1h1h_0!
BEDE H37B C37 0.486 20.459 30.354 40.564

!ATOM C38!
!INVARIOMNAME C@3c1h1h1h_0!
BEDE C38 H38A 0.361 20.852 30.430 40.561
BEDE C38 H38B 0.361 20.852 30.430 40.561
BEDE C38 H38C 0.361 20.852 30.430 40.561
BEDE C38 C37 1.097 20.422 30.272 40.561

!ATOM H38A!
!INVARIOMNAME H1c[@5c1h1h]&C@5c1h1h1h_0!
BEDE H38A C38 0.492 20.493 30.406 40.589

!ATOM H38B!
!INVARIOMNAME H1c[@5c1h1h]&C@5c1h1h1h_0!
BEDE H38B C38 0.492 20.493 30.406 40.589

!ATOM H38C!
!INVARIOMNAME H1c[@5c1h1h]&C@5c1h1h1h_0!
BEDE H38C C38 0.492 20.493 30.406 40.589

!ATOM CL1!

!ATOM CL3!

!ATOM CL2!

!ATOM C1!

!ATOM 1S!

!ATOM C1_1!

!ATOM H1_1!

!ATOM CL1_1!

!ATOM CL2_1!

!ATOM CL3_1!
;
5625

_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_kv-crn-bnapmd-imd-bph
_database_code_depnum_ccdc_archive 'CCDC 2267327'
loop_
_audit_author_name
_audit_author_address
'Krishnan Venkatasubbaiah'
;National Institute of Science Education and Research (NISER)
India
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_audit_creation_date             2023-06-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H38 B N3 O3, 2(C H Cl3)'
_chemical_formula_sum            'C51 H40 B Cl6 N3 O3'
_chemical_formula_weight         966.37
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   10.7782(2)
_cell_length_b                   11.7248(2)
_cell_length_c                   20.6634(2)
_cell_angle_alpha                84.1410(10)
_cell_angle_beta                 86.9470(10)
_cell_angle_gamma                65.911(2)
_cell_volume                     2371.22(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14005
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.0100
_cell_measurement_theta_min      4.1610
_shelx_estimated_absorpt_T_max   0.688
_shelx_estimated_absorpt_T_min   0.591
_exptl_absorpt_coefficient_mu    3.671
_exptl_absorpt_correction_T_max  0.668
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32740
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         4.146
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7472
_reflns_number_total             8654
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         8654
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.116
_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)+(0.1096P)²+0.6924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.1902
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.079) H3(0.105) H4(0.105) H5(0.091) H6(0.072) H11(0.068)
 H12(0.091) H13(0.093) H14(0.087) H15(0.068) H18(0.052) H23(0.077) H24(0.095)
 H25(0.093) H26(0.092) H27(0.075) H29(0.07) H30(0.103) H31(0.123) H32(0.112)
 H33(0.081) H35(0.067) H36(0.081) H37(0.09) H38(0.092) H39(0.073) H43(0.061)
 H44(0.07) H45(0.072) H46A(0.072) H46B(0.072) H47A(0.09) H47B(0.09) H48A(0.095)
 H48B(0.095) H49A(0.158) H49B(0.158) H49C(0.158) H1(0.102) H1(0.224) H1(0.099)
 H1(0.079)
 Fixed X: H2(0.736644) H3(0.908872) H4(1.124154) H5(1.173731) H6(1.004875)
 H11(0.715617) H12(0.839222) H13(0.966273) H14(0.971405) H15(0.853055)
 H18(0.578241) H23(0.859238) H24(0.883806) H25(0.708071) H26(0.513152)
 H27(0.484686) H29(0.371103) H30(0.455806) H31(0.64771) H32(0.751783)
 H33(0.663238) H35(0.201426) H36(-0.005136) H37(-0.026589) H38(0.162864)
 H39(0.370589) H43(0.285853) H44(0.191251) H45(0.173432) H46A(0.411086)
 H46B(0.492226) H47A(0.291877) H47B(0.20567) H48A(0.281114) H48B(0.366743)
 H49A(0.160713) H49B(0.083345) H49C(0.175969) H1(0.093938) H1(0.069488)
 H1(0.451844) H1(0.439493)
 Fixed Y: H2(0.29715) H3(0.156205) H4(0.055405) H5(0.098512) H6(0.240843)
 H11(0.126908) H12(-0.059712) H13(-0.061983) H14(0.121556) H15(0.309064)
 H18(0.293053) H23(0.552554) H24(0.655794) H25(0.733192) H26(0.705246)
 H27(0.604441) H29(0.871564) H30(1.015517) H31(1.016282) H32(0.876955)
 H33(0.737149) H35(0.86624) H36(0.886789) H37(0.720533) H38(0.536785)
 H39(0.516478) H43(0.816607) H44(0.691668) H45(0.855326) H46A(0.248088)
 H46B(0.150856) H47A(0.128367) H47B(0.264222) H48A(0.199659) H48B(0.063791)
 H49A(0.085546) H49B(0.174636) H49C(0.033408) H1(0.442328) H1(0.467733)
 H1(0.007345) H1(0.035923)
 Fixed Z: H2(0.048403) H3(-0.011608) H4(0.028778) H5(0.127645) H6(0.188124)
 H11(0.214979) H12(0.275957) H13(0.361565) H14(0.38851) H15(0.327182)
 H18(0.343216) H23(0.095376) H24(-0.002362) H25(-0.075793) H26(-0.052836)
 H27(0.046331) H29(0.100535) H30(0.058484) H31(0.100642) H32(0.187232)
 H33(0.233218) H35(0.198417) H36(0.162521) H37(0.120832) H38(0.111457)
 H39(0.145952) H43(0.361055) H44(0.536125) H45(0.458944) H46A(0.610172)
 H46B(0.560201) H47A(0.597911) H47B(0.567106) H48A(0.463508) H48B(0.494399)
 H49A(0.450412) H49B(0.504377) H49C(0.523834) H1(0.642609) H1(0.64113)
 H1(0.243079) H1(0.228858)
;
_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
O1_3 O 0.44096(16) 0.69317(13) 0.27483(7) 0.0486(4) Uani 1 1 d . . . . .
O2_3 O 0.54750(18) 0.18828(15) 0.45161(8) 0.0605(4) Uani 1 1 d . . . . .
O3_3 O 0.2659(2) 0.46882(19) 0.58664(8) 0.0717(5) Uani 1 1 d . . . . .
N1_3 N 0.70436(17) 0.34990(15) 0.22541(7) 0.0424(4) Uani 1 1 d . . . . .
N2_3 N 0.57194(18) 0.54474(15) 0.19487(8) 0.0432(4) Uani 1 1 d . . . . .
N3_3 N 0.4025(2) 0.32806(18) 0.51815(8) 0.0511(4) Uani 1 1 d . . . . .
C1_3 C 0.8530(2) 0.28330(19) 0.12507(9) 0.0481(5) Uani 1 1 d . . . . .
C2_3 C 0.8242(3) 0.2577(2) 0.06474(12) 0.0660(7) Uani 1 1 d . . . . .
H2_3 H 0.736644 0.297150 0.048403 0.079 Uiso 1 1 calc R U . . .
C3_3 C 0.9276(5) 0.1727(3) 0.02898(14) 0.0879(10) Uani 1 1 d . . . . .
H3_3 H 0.908872 0.156205 -0.011608 0.105 Uiso 1 1 calc R U . . .
C4_3 C 1.0564(4) 0.1132(3) 0.05279(17) 0.0873(10) Uani 1 1 d . . . . .
H4_3 H 1.124154 0.055405 0.028778 0.105 Uiso 1 1 calc R U . . .
C5_3 C 1.0858(3) 0.1384(3) 0.11176(15) 0.0761(8) Uani 1 1 d . . . . .
H5_3 H 1.173731 0.098512 0.127645 0.091 Uiso 1 1 calc R U . . .
C6_3 C 0.9843(3) 0.2237(2) 0.14806(12) 0.0603(6) Uani 1 1 d . . . . .
H6_3 H 1.004875 0.240843 0.188124 0.072 Uiso 1 1 calc R U . . .
C7_3 C 0.7434(2) 0.37627(19) 0.16207(9) 0.0439(4) Uani 1 1 d . . . . .
C8_3 C 0.5991(2) 0.45391(17) 0.24374(9) 0.0411(4) Uani 1 1 d . . . . .
C9_3 C 0.6617(2) 0.49701(19) 0.14374(9) 0.0439(4) Uani 1 1 d . . . . .
C10_3 C 0.7761(2) 0.23403(18) 0.26480(9) 0.0421(4) Uani 1 1 d . . . . .
C11_3 C 0.7685(3) 0.1257(2) 0.24936(11) 0.0566(5) Uani 1 1 d . . . . .
H11_3 H 0.715617 0.126908 0.214979 0.068 Uiso 1 1 calc R U . . .
C12_3 C 0.8417(4) 0.0147(2) 0.28624(14) 0.0758(8) Uani 1 1 d . . . . .
H12_3 H 0.839222 -0.059712 0.275957 0.091 Uiso 1 1 calc R U . . .
C13_3 C 0.9172(3) 0.0132(3) 0.33734(14) 0.0775(8) Uani 1 1 d . . . . .
H13_3 H 0.966273 -0.061983 0.361565 0.093 Uiso 1 1 calc R U . . .
C14_3 C 0.9210(3) 0.1227(3) 0.35310(13) 0.0729(7) Uani 1 1 d . . . . .
H14_3 H 0.971405 0.121556 0.388510 0.087 Uiso 1 1 calc R U . . .
C15_3 C 0.8504(3) 0.2348(2) 0.31675(11) 0.0566(5) Uani 1 1 d . . . . .
H15_3 H 0.853055 0.309064 0.327182 0.068 Uiso 1 1 calc R U . . .
C16_3 C 0.5239(2) 0.47318(18) 0.30475(9) 0.0418(4) Uani 1 1 d . . . . .
C17_3 C 0.4466(2) 0.59817(18) 0.31694(9) 0.0420(4) Uani 1 1 d . . . . .
C18_3 C 0.5290(2) 0.37598(19) 0.35204(9) 0.0432(4) Uani 1 1 d . . . . .
H18_3 H 0.578241 0.293053 0.343216 0.052 Uiso 1 1 calc R U . . .
C19_3 C 0.4631(2) 0.40111(19) 0.41061(9) 0.0427(4) Uani 1 1 d . . . . .
C20_3 C 0.3843(2) 0.52641(19) 0.42426(9) 0.0419(4) Uani 1 1 d . . . . .
C21_3 C 0.3748(2) 0.62637(19) 0.37715(9) 0.0425(4) Uani 1 1 d . . . . .
C22_3 C 0.6697(2) 0.56834(18) 0.08130(9) 0.0471(5) Uani 1 1 d . . . . .
C23_3 C 0.7884(3) 0.5840(3) 0.06585(12) 0.0643(6) Uani 1 1 d . . . . .
H23_3 H 0.859238 0.552554 0.095376 0.077 Uiso 1 1 calc R U . . .
C24_3 C 0.8036(4) 0.6454(3) 0.00739(14) 0.0791(8) Uani 1 1 d . . . . .
H24_3 H 0.883806 0.655794 -0.002362 0.095 Uiso 1 1 calc R U . . .
C25_3 C 0.6988(4) 0.6911(3) -0.03642(12) 0.0777(8) Uani 1 1 d . . . . .
H25_3 H 0.708071 0.733192 -0.075793 0.093 Uiso 1 1 calc R U . . .
C26_3 C 0.5825(4) 0.6752(3) -0.02254(12) 0.0767(8) Uani 1 1 d . . . . .
H26_3 H 0.513152 0.705246 -0.052836 0.092 Uiso 1 1 calc R U . . .
C27_3 C 0.5653(3) 0.6141(3) 0.03685(11) 0.0628(6) Uani 1 1 d . . . . .
H27_3 H 0.484686 0.604441 0.046331 0.075 Uiso 1 1 calc R U . . .
C28_3 C 0.5072(2) 0.78609(19) 0.17153(10) 0.0472(5) Uani 1 1 d . . . . .
C29_3 C 0.4478(3) 0.8718(2) 0.11904(11) 0.0586(6) Uani 1 1 d . . . . .
H29_3 H 0.371103 0.871564 0.100535 0.070 Uiso 1 1 calc R U . . .
C30_3 C 0.4992(4) 0.9583(3) 0.09320(16) 0.0859(10) Uani 1 1 d . . . . .
H30_3 H 0.455806 1.015517 0.058484 0.103 Uiso 1 1 calc R U . . .
C31_3 C 0.6125(5) 0.9595(4) 0.1184(2) 0.1023(13) Uani 1 1 d . . . . .
H31_3 H 0.647710 1.016282 0.100642 0.123 Uiso 1 1 calc R U . . .
C32_3 C 0.6740(4) 0.8767(4) 0.1700(2) 0.0933(11) Uani 1 1 d . . . . .
H32_3 H 0.751783 0.876955 0.187232 0.112 Uiso 1 1 calc R U . . .
C33_3 C 0.6213(3) 0.7913(3) 0.19726(15) 0.0673(6) Uani 1 1 d . . . . .
H33_3 H 0.663238 0.737149 0.233218 0.081 Uiso 1 1 calc R U . . .
C34_3 C 0.3126(2) 0.68949(19) 0.17590(9) 0.0459(5) Uani 1 1 d . . . . .
C35_3 C 0.1954(2) 0.7991(2) 0.18054(12) 0.0561(5) Uani 1 1 d . . . . .
H35_3 H 0.201426 0.866240 0.198417 0.067 Uiso 1 1 calc R U . . .
C36_3 C 0.0704(3) 0.8115(3) 0.15952(14) 0.0678(7) Uani 1 1 d . . . . .
H36_3 H -0.005136 0.886789 0.162521 0.081 Uiso 1 1 calc R U . . .
C37_3 C 0.0576(3) 0.7130(3) 0.13424(14) 0.0746(7) Uani 1 1 d . . . . .
H37_3 H -0.026589 0.720533 0.120832 0.090 Uiso 1 1 calc R U . . .
C38_3 C 0.1704(3) 0.6036(3) 0.12900(16) 0.0764(8) Uani 1 1 d . . . . .
H38_3 H 0.162864 0.536785 0.111457 0.092 Uiso 1 1 calc R U . . .
C39_3 C 0.2955(3) 0.5918(2) 0.14967(12) 0.0605(6) Uani 1 1 d . . . . .
H39_3 H 0.370589 0.516478 0.145952 0.073 Uiso 1 1 calc R U . . .
C40_3 C 0.4761(2) 0.2967(2) 0.45981(10) 0.0479(5) Uani 1 1 d . . . . .
C41_3 C 0.3243(2) 0.4491(2) 0.53370(10) 0.0530(5) Uani 1 1 d . . . . .
C42_3 C 0.3147(2) 0.5528(2) 0.48405(10) 0.0482(5) Uani 1 1 d . . . . .
C43_3 C 0.2938(2) 0.7500(2) 0.39156(11) 0.0510(5) Uani 1 1 d . . . . .
H43_3 H 0.285853 0.816607 0.361055 0.061 Uiso 1 1 calc R U . . .
C44_3 C 0.2371(3) 0.6747(2) 0.49648(11) 0.0582(6) Uani 1 1 d . . . . .
H44_3 H 0.191251 0.691668 0.536125 0.070 Uiso 1 1 calc R U . . .
C45_3 C 0.2266(3) 0.7731(2) 0.45006(12) 0.0601(6) Uani 1 1 d . . . . .
H45_3 H 0.173432 0.855326 0.458944 0.072 Uiso 1 1 calc R U . . .
C46_3 C 0.4090(3) 0.2239(3) 0.56688(11) 0.0600(6) Uani 1 1 d . . . . .
H46A_3 H 0.411086 0.248088 0.610172 0.072 Uiso 1 1 calc R U . . .
H46B_3 H 0.492226 0.150856 0.560201 0.072 Uiso 1 1 calc R U . . .
C47_3 C 0.2887(3) 0.1900(3) 0.56221(14) 0.0753(8) Uani 1 1 d . . . . .
H47A_3 H 0.291877 0.128367 0.597911 0.090 Uiso 1 1 calc R U . . .
H47B_3 H 0.205670 0.264222 0.567106 0.090 Uiso 1 1 calc R U . . .
C48_3 C 0.2838(3) 0.1381(3) 0.49917(16) 0.0790(8) Uani 1 1 d . . . . .
H48A_3 H 0.281114 0.199659 0.463508 0.095 Uiso 1 1 calc R U . . .
H48B_3 H 0.366743 0.063791 0.494399 0.095 Uiso 1 1 calc R U . . .
C49_3 C 0.1654(5) 0.1050(4) 0.4940(2) 0.1057(12) Uani 1 1 d . . . . .
H49A_3 H 0.160713 0.085546 0.450412 0.158 Uiso 1 1 calc R U . . .
H49B_3 H 0.083345 0.174636 0.504377 0.158 Uiso 1 1 calc R U . . .
H49C_3 H 0.175969 0.033408 0.523834 0.158 Uiso 1 1 calc R U . . .
B1_3 B 0.4539(2) 0.6818(2) 0.20226(10) 0.0431(5) Uani 1 1 d . . . . .
Cl1_2 Cl -0.0547(3) 0.3573(3) 0.67601(17) 0.1444(12) Uani 0.823(3) 1 d . U P A
1
Cl2_2 Cl -0.1032(3) 0.6076(2) 0.63107(13) 0.1682(10) Uani 0.823(3) 1 d . U P A
1
Cl3_2 Cl 0.05312(16) 0.50136(14) 0.74504(6) 0.1158(5) Uani 0.823(3) 1 d . . P A
1
C1_2 C 0.0110(5) 0.4719(4) 0.6695(2) 0.0851(11) Uani 0.823(3) 1 d . U P A 1
H1_2 H 0.093938 0.442328 0.642609 0.102 Uiso 0.823(3) 1 calc R U P A 1
C1_4 C -0.020(4) 0.4663(14) 0.6363(8) 0.187(12) Uani 0.177(3) 1 d D U P A 2
H1_4 H 0.069488 0.467733 0.641130 0.224 Uiso 0.177(3) 1 calc R U P A 2
Cl1_4 Cl -0.0409(11) 0.4962(12) 0.5547(6) 0.194(5) Uani 0.177(3) 1 d D U P A 2
Cl2_4 Cl -0.0051(16) 0.3350(8) 0.6856(5) 0.127(5) Uani 0.177(3) 1 d D U P A 2
Cl3_4 Cl -0.123(2) 0.5939(12) 0.6742(10) 0.291(11) Uani 0.177(3) 1 d D U P A 2
Cl1_5 Cl 0.2269(6) 0.0718(4) 0.28141(18) 0.0743(17) Uani 0.45(3) 1 d . U P B 1
Cl2_5 Cl 0.3527(10) 0.2263(9) 0.2139(3) 0.1073(18) Uani 0.45(3) 1 d . U P B 1
Cl3_5 Cl 0.4654(7) 0.0926(6) 0.3360(3) 0.0760(17) Uani 0.45(3) 1 d . U P B 1
C1_5 C 0.390(3) 0.079(3) 0.2656(11) 0.082(5) Uani 0.45(3) 1 d . U P B 1
H1_5 H 0.451844 0.007345 0.243079 0.099 Uiso 0.45(3) 1 calc R U P B 1
C1_6 C 0.3866(14) 0.1001(17) 0.2580(8) 0.066(3) Uani 0.55(3) 1 d D U P B 2
H1_6 H 0.439493 0.035923 0.228858 0.079 Uiso 0.55(3) 1 calc R U P B 2
Cl1_6 Cl 0.4758(10) 0.0683(13) 0.3278(5) 0.132(2) Uani 0.55(3) 1 d D U P B 2
Cl2_6 Cl 0.3673(10) 0.2418(8) 0.2196(4) 0.125(2) Uani 0.55(3) 1 d D U P B 2
Cl3_6 Cl 0.2414(8) 0.0832(8) 0.2761(4) 0.141(3) Uani 0.55(3) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1_3 C17_3 1.324(2) . ?
O1_3 B1_3 1.513(3) . ?
O2_3 C40_3 1.212(3) . ?
O3_3 C41_3 1.227(3) . ?
N1_3 C7_3 1.396(2) . ?
N1_3 C8_3 1.355(3) . ?
N1_3 C10_3 1.446(2) . ?
N2_3 C8_3 1.341(2) . ?
N2_3 C9_3 1.391(3) . ?
N2_3 B1_3 1.608(3) . ?
N3_3 C40_3 1.403(3) . ?
N3_3 C41_3 1.384(3) . ?
N3_3 C46_3 1.483(3) . ?
C1_3 C2_3 1.390(3) . ?
C1_3 C6_3 1.384(4) . ?
C1_3 C7_3 1.480(3) . ?
C2_3 C3_3 1.392(4) . ?
C3_3 C4_3 1.366(5) . ?
C4_3 C5_3 1.365(5) . ?
C5_3 C6_3 1.390(4) . ?
C7_3 C9_3 1.353(3) . ?
C8_3 C16_3 1.448(3) . ?
C9_3 C22_3 1.483(3) . ?
C10_3 C11_3 1.375(3) . ?
C10_3 C15_3 1.376(3) . ?
C11_3 C12_3 1.386(3) . ?
C12_3 C13_3 1.361(5) . ?
C13_3 C14_3 1.373(5) . ?
C14_3 C15_3 1.383(4) . ?
C16_3 C17_3 1.401(3) . ?
C16_3 C18_3 1.408(3) . ?
C17_3 C21_3 1.425(3) . ?
C18_3 C19_3 1.366(3) . ?
C19_3 C20_3 1.414(3) . ?
C19_3 C40_3 1.474(3) . ?
C20_3 C21_3 1.418(3) . ?
C20_3 C42_3 1.405(3) . ?
C21_3 C43_3 1.407(3) . ?
C22_3 C23_3 1.382(4) . ?
C22_3 C27_3 1.383(3) . ?
C23_3 C24_3 1.379(3) . ?
C24_3 C25_3 1.378(5) . ?
C25_3 C26_3 1.352(5) . ?
C26_3 C27_3 1.399(3) . ?
C28_3 C29_3 1.387(3) . ?
C28_3 C33_3 1.391(3) . ?
C28_3 B1_3 1.614(3) . ?
C29_3 C30_3 1.391(4) . ?
C30_3 C31_3 1.359(6) . ?
C31_3 C32_3 1.362(6) . ?
C32_3 C33_3 1.399(5) . ?
C34_3 C35_3 1.394(3) . ?
C34_3 C39_3 1.395(3) . ?
C34_3 B1_3 1.609(3) . ?
C35_3 C36_3 1.383(4) . ?
C36_3 C37_3 1.374(4) . ?
C37_3 C38_3 1.370(5) . ?
C38_3 C39_3 1.385(4) . ?
C41_3 C42_3 1.482(3) . ?
C42_3 C44_3 1.373(3) . ?
C43_3 C45_3 1.368(3) . ?
C44_3 C45_3 1.395(4) . ?
C46_3 C47_3 1.513(4) . ?
C47_3 C48_3 1.505(4) . ?
C48_3 C49_3 1.489(5) . ?
Cl1_2 C1_2 1.749(5) . ?
Cl2_2 C1_2 1.710(5) . ?
Cl3_2 C1_2 1.754(5) . ?
C1_4 Cl1_4 1.694(15) . ?
C1_4 Cl2_4 1.712(15) . ?
C1_4 Cl3_4 1.696(15) . ?
Cl1_4 Cl1_4 2.39(3) 2_566 ?
Cl1_5 C1_5 1.81(2) . ?
Cl2_5 C1_5 1.84(2) . ?
Cl3_5 C1_5 1.75(2) . ?
C1_6 Cl1_6 1.700(13) . ?
C1_6 Cl2_6 1.703(13) . ?
C1_6 Cl3_6 1.673(12) . ?

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
C17_3 O1_3 B1_3 121.73(15) . . ?
C7_3 N1_3 C10_3 123.86(16) . . ?
C8_3 N1_3 C7_3 108.26(15) . . ?
C8_3 N1_3 C10_3 127.62(16) . . ?
C8_3 N2_3 C9_3 108.19(16) . . ?
C8_3 N2_3 B1_3 120.74(16) . . ?
C9_3 N2_3 B1_3 131.06(15) . . ?
C40_3 N3_3 C46_3 117.65(19) . . ?
C41_3 N3_3 C40_3 124.90(18) . . ?
C41_3 N3_3 C46_3 117.45(18) . . ?
C2_3 C1_3 C7_3 119.2(2) . . ?
C6_3 C1_3 C2_3 119.0(2) . . ?
C6_3 C1_3 C7_3 121.8(2) . . ?
C1_3 C2_3 C3_3 119.5(3) . . ?
C4_3 C3_3 C2_3 120.8(3) . . ?
C5_3 C4_3 C3_3 120.1(3) . . ?
C4_3 C5_3 C6_3 120.0(3) . . ?
C1_3 C6_3 C5_3 120.5(3) . . ?
N1_3 C7_3 C1_3 123.61(17) . . ?
C9_3 C7_3 N1_3 106.82(17) . . ?
C9_3 C7_3 C1_3 129.56(17) . . ?
N1_3 C8_3 C16_3 129.10(17) . . ?
N2_3 C8_3 N1_3 108.62(16) . . ?
N2_3 C8_3 C16_3 122.28(17) . . ?
N2_3 C9_3 C22_3 125.61(18) . . ?
C7_3 C9_3 N2_3 108.10(16) . . ?
C7_3 C9_3 C22_3 126.24(18) . . ?
C11_3 C10_3 N1_3 119.20(18) . . ?
C11_3 C10_3 C15_3 121.6(2) . . ?
C15_3 C10_3 N1_3 119.18(19) . . ?
C10_3 C11_3 C12_3 118.4(2) . . ?
C13_3 C12_3 C11_3 120.8(3) . . ?
C12_3 C13_3 C14_3 120.0(2) . . ?
C13_3 C14_3 C15_3 120.5(2) . . ?
C10_3 C15_3 C14_3 118.6(2) . . ?
C17_3 C16_3 C8_3 116.03(17) . . ?
C17_3 C16_3 C18_3 119.62(18) . . ?
C18_3 C16_3 C8_3 124.30(18) . . ?
O1_3 C17_3 C16_3 122.07(18) . . ?
O1_3 C17_3 C21_3 117.93(17) . . ?
C16_3 C17_3 C21_3 119.96(17) . . ?
C19_3 C18_3 C16_3 121.31(19) . . ?
C18_3 C19_3 C20_3 120.28(18) . . ?
C18_3 C19_3 C40_3 119.52(19) . . ?
C20_3 C19_3 C40_3 120.21(18) . . ?
C19_3 C20_3 C21_3 119.80(17) . . ?
C42_3 C20_3 C19_3 120.55(18) . . ?
C42_3 C20_3 C21_3 119.65(19) . . ?
C20_3 C21_3 C17_3 118.99(18) . . ?
C43_3 C21_3 C17_3 122.39(19) . . ?
C43_3 C21_3 C20_3 118.62(18) . . ?
C23_3 C22_3 C9_3 118.5(2) . . ?
C23_3 C22_3 C27_3 119.1(2) . . ?
C27_3 C22_3 C9_3 122.3(2) . . ?
C24_3 C23_3 C22_3 121.1(3) . . ?
C25_3 C24_3 C23_3 119.3(3) . . ?
C26_3 C25_3 C24_3 120.4(2) . . ?
C25_3 C26_3 C27_3 120.8(3) . . ?
C22_3 C27_3 C26_3 119.2(3) . . ?
C29_3 C28_3 C33_3 116.3(2) . . ?
C29_3 C28_3 B1_3 124.0(2) . . ?
C33_3 C28_3 B1_3 119.6(2) . . ?
C28_3 C29_3 C30_3 122.1(3) . . ?
C31_3 C30_3 C29_3 120.3(3) . . ?
C30_3 C31_3 C32_3 119.4(3) . . ?
C31_3 C32_3 C33_3 120.7(3) . . ?
C28_3 C33_3 C32_3 121.1(3) . . ?
C35_3 C34_3 C39_3 115.7(2) . . ?
C35_3 C34_3 B1_3 119.39(19) . . ?
C39_3 C34_3 B1_3 124.9(2) . . ?
C36_3 C35_3 C34_3 122.4(2) . . ?
C37_3 C36_3 C35_3 120.2(3) . . ?
C38_3 C37_3 C36_3 119.2(3) . . ?
C37_3 C38_3 C39_3 120.4(3) . . ?
C38_3 C39_3 C34_3 122.1(2) . . ?
O2_3 C40_3 N3_3 120.41(19) . . ?
O2_3 C40_3 C19_3 122.68(19) . . ?
N3_3 C40_3 C19_3 116.90(19) . . ?
O3_3 C41_3 N3_3 120.9(2) . . ?
O3_3 C41_3 C42_3 121.8(2) . . ?
N3_3 C41_3 C42_3 117.29(18) . . ?
C20_3 C42_3 C41_3 120.1(2) . . ?
C44_3 C42_3 C20_3 120.1(2) . . ?
C44_3 C42_3 C41_3 119.8(2) . . ?
C45_3 C43_3 C21_3 120.6(2) . . ?
C42_3 C44_3 C45_3 120.4(2) . . ?
C43_3 C45_3 C44_3 120.6(2) . . ?
N3_3 C46_3 C47_3 111.8(2) . . ?
C48_3 C47_3 C46_3 113.7(3) . . ?
C49_3 C48_3 C47_3 114.1(3) . . ?
O1_3 B1_3 N2_3 104.40(15) . . ?
O1_3 B1_3 C28_3 106.12(17) . . ?
O1_3 B1_3 C34_3 108.97(17) . . ?
N2_3 B1_3 C28_3 108.91(17) . . ?
N2_3 B1_3 C34_3 110.13(17) . . ?
C34_3 B1_3 C28_3 117.44(17) . . ?
Cl1_2 C1_2 Cl3_2 112.8(3) . . ?
Cl2_2 C1_2 Cl1_2 109.6(3) . . ?
Cl2_2 C1_2 Cl3_2 110.0(3) . . ?
Cl1_4 C1_4 Cl2_4 129.7(17) . . ?
Cl1_4 C1_4 Cl3_4 110.0(14) . . ?
Cl3_4 C1_4 Cl2_4 108.2(12) . . ?
C1_4 Cl1_4 Cl1_4 153.1(16) . 2_566 ?
Cl1_5 C1_5 Cl2_5 104.8(13) . . ?
Cl3_5 C1_5 Cl1_5 112.9(14) . . ?
Cl3_5 C1_5 Cl2_5 106.5(14) . . ?
Cl1_6 C1_6 Cl2_6 111.5(10) . . ?
Cl3_6 C1_6 Cl1_6 107.9(8) . . ?
Cl3_6 C1_6 Cl2_6 115.0(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kvcrnbpf
_database_code_depnum_ccdc_archive 'CCDC 2267328'
loop_
_audit_author_name
_audit_author_address
'Krishnan Venkatasubbaiah'
;National Institute of Science Education and Research (NISER)
India
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_kvcrnbpf            
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: We think the very high Rint value is due to the fact that there
are many severely disordered solvent molecules in kvcrnbpf. We
made several attempts to obtain better quality data for this structure,
however, due to poor crystal quality and very weak diffraction, the Rint
value is high. We are confident the structural framework characterization
is valid.
;
_vrf_PLAT020_kvcrnbpf            
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: We think the very high Rint value is due to the fact that there
are many severely disordered solvent molecules in kvcrnbpf. We
made several attempts to obtain better quality data for this structure,
however, due to poor crystal quality and very weak diffraction, the Rint
value is high. We are confident the structural framework characterization
is valid.
;
_vrf_PLAT084_kvcrnbpf            
;
PROBLEM: High wR2 Value (i.e. > 0.25)
RESPONSE: Crystals diffracted extremely weakly. Multiple attempts
were made to grow better diffracting crystals. All
results were consistent with the model in this report (from the Cu data
collection), however, all yielded serious problems due to weak diffraction
and disorder in the atom positions. The high R factor results from the weak
diffraction, and the inclusion of reflections that are essentially unobserved.
;
_vrf_PLAT934_kvcrnbpf            
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers
RESPONSE: Crystals diffracted extremely weakly. The alert is due to poor quality of the crystals.
;
# end Validation Reply Form
_audit_creation_date             2023-06-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H28 B F10 N3 O3, 2(C H Cl3)'
_chemical_formula_sum            'C51 H30 B Cl6 F10 N3 O3'
_chemical_formula_weight         1146.29
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   10.8114(3)
_cell_length_b                   12.1669(3)
_cell_length_c                   20.5830(4)
_cell_angle_alpha                84.284(2)
_cell_angle_beta                 86.457(2)
_cell_angle_gamma                63.952(3)
_cell_volume                     2419.91(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18892
_cell_measurement_temperature    130(20)
_cell_measurement_theta_max      76.1560
_cell_measurement_theta_min      3.9930
_shelx_estimated_absorpt_T_max   1.00000
_shelx_estimated_absorpt_T_min   0.09302
_exptl_absorpt_coefficient_mu    4.008
_exptl_absorpt_correction_T_max  0.643
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2132
_diffrn_reflns_av_unetI/netI     0.1190
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29208
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.987
_diffrn_reflns_theta_max         66.987
_diffrn_reflns_theta_min         4.057
_diffrn_ambient_temperature      130(20)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7011
_reflns_number_total             8632
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.344
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.519
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         8585
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.1653
_refine_ls_R_factor_gt           0.1420
_refine_ls_restrained_S_all      1.518
_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          0.3507
_refine_ls_wR_factor_ref         0.3699
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
2. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
3. Rigid body (RIGU) restrains
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
5. Others
 Sof(C1)=Sof(H1)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(C1)=Sof(H1)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C1(H1), C1(H1)
6.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C43(H43), C44(H44), C45(H45)
6.d Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C)
;
_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_1 Cl -0.08723(18) 0.58758(15) 0.61138(9) 0.0630(5) Uani 1 1 d . . . . .
Cl2_1 Cl -0.01013(17) 0.52733(14) 0.74698(8) 0.0545(5) Uani 1 1 d . . . . .
Cl3_1 Cl -0.05459(16) 0.35447(15) 0.67644(10) 0.0587(5) Uani 1 1 d . . . . .
C1_1 C 0.0060(6) 0.4696(5) 0.6709(3) 0.0435(13) Uani 1 1 d . . . . .
H1_1 H 0.105482 0.431941 0.657418 0.052 Uiso 1 1 calc R U . . .
F1_3 F 0.3523(3) 0.8583(2) 0.09024(14) 0.0355(7) Uani 1 1 d . . . . .
F2_3 F 0.4457(3) 1.0253(3) 0.06123(17) 0.0489(9) Uani 1 1 d . . . . .
F3_3 F 0.6537(4) 1.0255(3) 0.1293(2) 0.0579(10) Uani 1 1 d . . . . .
F4_3 F 0.7642(4) 0.8516(4) 0.2314(2) 0.0539(9) Uani 1 1 d . . . . .
F5_3 F 0.6717(3) 0.6835(3) 0.26211(16) 0.0402(7) Uani 1 1 d . . . . .
F6_3 F 0.1991(3) 0.8859(2) 0.20678(15) 0.0345(7) Uani 1 1 d . . . . .
F7_3 F -0.0447(3) 0.9324(3) 0.15901(16) 0.0397(7) Uani 1 1 d . . . . .
F8_3 F -0.0841(3) 0.7495(3) 0.11102(17) 0.0460(8) Uani 1 1 d . . . . .
F9_3 F 0.1272(3) 0.5223(3) 0.10827(19) 0.0474(8) Uani 1 1 d . . . . .
F10_3 F 0.3770(3) 0.4769(2) 0.14781(16) 0.0375(7) Uani 1 1 d . . . . .
O1_3 O 0.4228(3) 0.6784(3) 0.27843(16) 0.0274(7) Uani 1 1 d . . . . .
O2_3 O 0.5582(4) 0.1861(3) 0.45915(17) 0.0335(8) Uani 1 1 d . . . . .
O3_3 O 0.2641(4) 0.4654(3) 0.59451(18) 0.0385(9) Uani 1 1 d . . . . .
N1_3 N 0.7110(4) 0.3421(3) 0.2300(2) 0.0280(9) Uani 1 1 d . . . . .
N2_3 N 0.5668(4) 0.5318(3) 0.1993(2) 0.0254(8) Uani 1 1 d . . . . .
N3_3 N 0.4075(4) 0.3248(4) 0.5258(2) 0.0310(9) Uani 1 1 d . . . . .
C1_3 C 0.8604(5) 0.2783(4) 0.1279(2) 0.0281(10) Uani 1 1 d . . . . .
C2_3 C 0.8306(5) 0.2511(5) 0.0684(3) 0.0364(12) Uani 1 1 d . . . . .
H2_3 H 0.738750 0.288427 0.053341 0.044 Uiso 1 1 calc R U . . .
C3_3 C 0.9365(6) 0.1687(5) 0.0309(3) 0.0440(13) Uani 1 1 d . . . . .
H3_3 H 0.916165 0.148900 -0.009398 0.053 Uiso 1 1 calc R U . . .
C4_3 C 1.0698(6) 0.1160(5) 0.0518(3) 0.0423(13) Uani 1 1 d . . . . .
H4_3 H 1.141191 0.060441 0.025809 0.051 Uiso 1 1 calc R U . . .
C5_3 C 1.1003(5) 0.1432(5) 0.1100(3) 0.0383(12) Uani 1 1 d . . . . .
H5_3 H 1.192877 0.106831 0.124097 0.046 Uiso 1 1 calc R U . . .
C6_3 C 0.9956(5) 0.2242(4) 0.1486(3) 0.0334(11) Uani 1 1 d . . . . .
H6_3 H 1.016955 0.242316 0.189146 0.040 Uiso 1 1 calc R U . . .
C7_3 C 0.7471(5) 0.3686(4) 0.1660(2) 0.0273(10) Uani 1 1 d . . . . .
C8_3 C 0.5991(4) 0.4438(4) 0.2490(2) 0.0260(9) Uani 1 1 d . . . . .
C9_3 C 0.6586(4) 0.4857(4) 0.1479(2) 0.0260(9) Uani 1 1 d . . . . .
C10_3 C 0.7918(5) 0.2353(4) 0.2710(2) 0.0288(10) Uani 1 1 d . . . . .
C11_3 C 0.7971(5) 0.1234(4) 0.2602(3) 0.0354(11) Uani 1 1 d . . . . .
H11_3 H 0.744459 0.116506 0.226894 0.042 Uiso 1 1 calc R U . . .
C12_3 C 0.8818(6) 0.0205(5) 0.2996(3) 0.0455(14) Uani 1 1 d . . . . .
H12_3 H 0.886190 -0.057508 0.293379 0.055 Uiso 1 1 calc R U . . .
C13_3 C 0.9595(6) 0.0306(5) 0.3474(3) 0.0473(15) Uani 1 1 d . . . . .
H13_3 H 1.017605 -0.040407 0.373533 0.057 Uiso 1 1 calc R U . . .
C14_3 C 0.9528(5) 0.1441(5) 0.3574(3) 0.0415(13) Uani 1 1 d . . . . .
H14_3 H 1.005776 0.150896 0.390552 0.050 Uiso 1 1 calc R U . . .
C15_3 C 0.8690(5) 0.2475(5) 0.3190(3) 0.0346(11) Uani 1 1 d . . . . .
H15_3 H 0.864285 0.325524 0.325395 0.042 Uiso 1 1 calc R U . . .
C16_3 C 0.5237(5) 0.4633(4) 0.3100(2) 0.0272(10) Uani 1 1 d . . . . .
C17_3 C 0.4394(4) 0.5848(4) 0.3221(2) 0.0269(10) Uani 1 1 d . . . . .
C18_3 C 0.5353(4) 0.3679(4) 0.3590(2) 0.0259(9) Uani 1 1 d . . . . .
H18_3 H 0.591590 0.284765 0.350885 0.031 Uiso 1 1 calc R U . . .
C19_3 C 0.4668(4) 0.3945(4) 0.4173(2) 0.0270(10) Uani 1 1 d . . . . .
C20_3 C 0.3819(4) 0.5169(4) 0.4310(2) 0.0273(10) Uani 1 1 d . . . . .
C21_3 C 0.3680(4) 0.6138(4) 0.3830(2) 0.0273(10) Uani 1 1 d . . . . .
C22_3 C 0.6618(5) 0.5580(4) 0.0857(2) 0.0285(10) Uani 1 1 d . . . . .
C23_3 C 0.7796(5) 0.5757(4) 0.0705(3) 0.0350(11) Uani 1 1 d . . . . .
H23_3 H 0.854089 0.542500 0.099835 0.042 Uiso 1 1 calc R U . . .
C24_3 C 0.7887(6) 0.6415(5) 0.0128(3) 0.0407(12) Uani 1 1 d . . . . .
H24_3 H 0.869347 0.653062 0.002525 0.049 Uiso 1 1 calc R U . . .
C25_3 C 0.6804(6) 0.6900(4) -0.0295(3) 0.0367(12) Uani 1 1 d . . . . .
H25_3 H 0.686199 0.735875 -0.068766 0.044 Uiso 1 1 calc R U . . .
C26_3 C 0.5636(6) 0.6727(5) -0.0155(3) 0.0386(12) Uani 1 1 d . . . . .
H26_3 H 0.489509 0.706537 -0.045070 0.046 Uiso 1 1 calc R U . . .
C27_3 C 0.5539(5) 0.6054(5) 0.0421(3) 0.0346(11) Uani 1 1 d . . . . .
H27_3 H 0.474049 0.592219 0.051444 0.042 Uiso 1 1 calc R U . . .
C28_3 C 0.5036(4) 0.7645(4) 0.1796(3) 0.0296(10) Uani 1 1 d . . . . .
C29_3 C 0.4537(4) 0.8522(4) 0.1275(3) 0.0303(10) Uani 1 1 d . . . . .
C30_3 C 0.5017(5) 0.9400(4) 0.1103(3) 0.0393(13) Uani 1 1 d . . . . .
C31_3 C 0.6071(6) 0.9402(5) 0.1452(3) 0.0438(14) Uani 1 1 d . . . . .
C32_3 C 0.6619(5) 0.8532(5) 0.1975(3) 0.0370(11) Uani 1 1 d . . . . .
C33_3 C 0.6109(5) 0.7681(4) 0.2117(3) 0.0331(11) Uani 1 1 d . . . . .
C34_3 C 0.3015(5) 0.6814(4) 0.1779(2) 0.0298(10) Uani 1 1 d . . . . .
C35_3 C 0.1878(5) 0.7942(4) 0.1812(2) 0.0310(10) Uani 1 1 d . . . . .
C36_3 C 0.0594(5) 0.8189(5) 0.1584(2) 0.0325(11) Uani 1 1 d . . . . .
C37_3 C 0.0398(5) 0.7282(5) 0.1329(3) 0.0349(11) Uani 1 1 d . . . . .
C38_3 C 0.1480(6) 0.6118(5) 0.1308(3) 0.0395(12) Uani 1 1 d . . . . .
C39_3 C 0.2756(5) 0.5926(4) 0.1527(2) 0.0299(10) Uani 1 1 d . . . . .
C40_3 C 0.4833(5) 0.2922(4) 0.4679(2) 0.0286(10) Uani 1 1 d . . . . .
C41_3 C 0.3249(5) 0.4447(4) 0.5420(2) 0.0307(10) Uani 1 1 d . . . . .
C42_3 C 0.3110(5) 0.5448(4) 0.4914(2) 0.0293(10) Uani 1 1 d . . . . .
C43_3 C 0.2853(5) 0.7369(4) 0.3977(3) 0.0312(10) Uani 1 1 d . . . . .
H43_3 H 0.275081 0.802439 0.365983 0.037 Uiso 1 1 calc R U . . .
C44_3 C 0.2315(5) 0.6651(4) 0.5042(3) 0.0321(10) Uani 1 1 d . . . . .
H44_3 H 0.183874 0.683392 0.544933 0.039 Uiso 1 1 calc R U . . .
C45_3 C 0.2204(5) 0.7616(4) 0.4571(3) 0.0313(10) Uani 1 1 d . . . . .
H45_3 H 0.167268 0.844346 0.466965 0.038 Uiso 1 1 calc R U . . .
C46_3 C 0.4186(5) 0.2251(5) 0.5766(3) 0.0346(11) Uani 1 1 d . . . . .
H46A_3 H 0.420445 0.251884 0.620232 0.042 Uiso 1 1 calc R U . . .
H46B_3 H 0.506120 0.151578 0.569833 0.042 Uiso 1 1 calc R U . . .
C47_3 C 0.2993(6) 0.1919(5) 0.5744(3) 0.0423(13) Uani 1 1 d . . . . .
H47A_3 H 0.212144 0.266852 0.578928 0.051 Uiso 1 1 calc R U . . .
H47B_3 H 0.304854 0.133103 0.612244 0.051 Uiso 1 1 calc R U . . .
C48_3 C 0.2948(6) 0.1356(5) 0.5122(3) 0.0401(12) Uani 1 1 d . . . . .
H48A_3 H 0.285763 0.195571 0.474373 0.048 Uiso 1 1 calc R U . . .
H48B_3 H 0.383231 0.062279 0.506730 0.048 Uiso 1 1 calc R U . . .
C49_3 C 0.1788(7) 0.0989(6) 0.5114(4) 0.0572(17) Uani 1 1 d . . . . .
H49A_3 H 0.179542 0.067299 0.469334 0.086 Uiso 1 1 calc R U . . .
H49B_3 H 0.090846 0.170474 0.517720 0.086 Uiso 1 1 calc R U . . .
H49C_3 H 0.190692 0.034906 0.546675 0.086 Uiso 1 1 calc R U . . .
B1_3 B 0.4468(5) 0.6638(4) 0.2075(3) 0.0256(11) Uani 1 1 d . . . . .
Cl1_2 Cl 0.3759(8) 1.2263(5) 0.2144(4) 0.055(3) Uani 0.48(3) 1 d . U P A 1
Cl2_2 Cl 0.4387(8) 1.1258(5) 0.3476(3) 0.041(2) Uani 0.48(3) 1 d . U P A 1
Cl3_2 Cl 0.3078(7) 1.0295(6) 0.2692(3) 0.040(2) Uani 0.48(3) 1 d . U P A 1
C1_2 C 0.3277(15) 1.1592(9) 0.2836(7) 0.026(4) Uani 0.48(3) 1 d . U P A 1
H1_2 H 0.235651 1.221215 0.298205 0.032 Uiso 0.48(3) 1 calc R U P A 1
C1_4 C 0.338(3) 1.160(3) 0.2910(12) 0.093(10) Uani 0.52(3) 1 d D U P A 2
H1_4 H 0.262304 1.222990 0.316096 0.112 Uiso 0.52(3) 1 calc R U P A 2
Cl1_4 Cl 0.3770(11) 1.2298(10) 0.2174(5) 0.096(5) Uani 0.52(3) 1 d D U P A 2
Cl2_4 Cl 0.490(3) 1.090(2) 0.3367(9) 0.111(5) Uani 0.52(3) 1 d D U P A 2
Cl3_4 Cl 0.2908(15) 1.0477(16) 0.2692(7) 0.113(4) Uani 0.52(3) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1_1 C1_1 1.764(6) . ?
Cl2_1 C1_1 1.747(7) . ?
Cl3_1 C1_1 1.780(6) . ?
F1_3 C29_3 1.347(6) . ?
F2_3 C30_3 1.333(6) . ?
F3_3 C31_3 1.345(6) . ?
F4_3 C32_3 1.337(7) . ?
F5_3 C33_3 1.359(6) . ?
F6_3 C35_3 1.335(6) . ?
F7_3 C36_3 1.345(6) . ?
F8_3 C37_3 1.345(6) . ?
F9_3 C38_3 1.334(6) . ?
F10_3 C39_3 1.362(5) . ?
O1_3 C17_3 1.333(5) . ?
O1_3 B1_3 1.482(6) . ?
O2_3 C40_3 1.210(6) . ?
O3_3 C41_3 1.218(6) . ?
N1_3 C7_3 1.398(6) . ?
N1_3 C8_3 1.367(6) . ?
N1_3 C10_3 1.428(6) . ?
N2_3 C8_3 1.346(6) . ?
N2_3 C9_3 1.385(6) . ?
N2_3 B1_3 1.577(5) . ?
N3_3 C40_3 1.392(7) . ?
N3_3 C41_3 1.398(6) . ?
N3_3 C46_3 1.488(6) . ?
C1_3 C2_3 1.391(8) . ?
C1_3 C6_3 1.389(7) . ?
C1_3 C7_3 1.481(6) . ?
C2_3 C3_3 1.396(8) . ?
C3_3 C4_3 1.372(9) . ?
C4_3 C5_3 1.370(9) . ?
C5_3 C6_3 1.396(7) . ?
C7_3 C9_3 1.352(6) . ?
C8_3 C16_3 1.435(7) . ?
C9_3 C22_3 1.487(6) . ?
C10_3 C11_3 1.378(7) . ?
C10_3 C15_3 1.391(8) . ?
C11_3 C12_3 1.395(7) . ?
C12_3 C13_3 1.381(10) . ?
C13_3 C14_3 1.386(10) . ?
C14_3 C15_3 1.384(7) . ?
C16_3 C17_3 1.393(6) . ?
C16_3 C18_3 1.427(6) . ?
C17_3 C21_3 1.422(7) . ?
C18_3 C19_3 1.360(7) . ?
C19_3 C20_3 1.411(6) . ?
C19_3 C40_3 1.495(6) . ?
C20_3 C21_3 1.420(6) . ?
C20_3 C42_3 1.408(7) . ?
C21_3 C43_3 1.420(6) . ?
C22_3 C23_3 1.394(7) . ?
C22_3 C27_3 1.390(7) . ?
C23_3 C24_3 1.389(8) . ?
C24_3 C25_3 1.376(8) . ?
C25_3 C26_3 1.378(8) . ?
C26_3 C27_3 1.398(7) . ?
C28_3 C29_3 1.385(7) . ?
C28_3 C33_3 1.389(8) . ?
C28_3 B1_3 1.639(7) . ?
C29_3 C30_3 1.387(7) . ?
C30_3 C31_3 1.385(9) . ?
C31_3 C32_3 1.389(9) . ?
C32_3 C33_3 1.373(8) . ?
C34_3 C35_3 1.388(7) . ?
C34_3 C39_3 1.383(7) . ?
C34_3 B1_3 1.636(7) . ?
C35_3 C36_3 1.387(7) . ?
C36_3 C37_3 1.369(8) . ?
C37_3 C38_3 1.388(8) . ?
C38_3 C39_3 1.391(8) . ?
C41_3 C42_3 1.484(7) . ?
C42_3 C44_3 1.376(7) . ?
C43_3 C45_3 1.364(7) . ?
C44_3 C45_3 1.411(7) . ?
C46_3 C47_3 1.516(8) . ?
C47_3 C48_3 1.524(9) . ?
C48_3 C49_3 1.506(9) . ?
Cl1_2 C1_2 1.736(16) . ?
Cl2_2 C1_2 1.732(14) . ?
Cl3_2 C1_2 1.739(12) . ?
C1_4 Cl1_4 1.777(18) . ?
C1_4 Cl2_4 1.760(18) . ?
C1_4 Cl3_4 1.766(19) . ?

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
Cl1_1 C1_1 Cl3_1 109.6(3) . . ?
Cl2_1 C1_1 Cl1_1 110.9(3) . . ?
Cl2_1 C1_1 Cl3_1 110.0(3) . . ?
C17_3 O1_3 B1_3 122.5(4) . . ?
C7_3 N1_3 C10_3 124.9(4) . . ?
C8_3 N1_3 C7_3 107.9(4) . . ?
C8_3 N1_3 C10_3 126.4(4) . . ?
C8_3 N2_3 C9_3 108.5(4) . . ?
C8_3 N2_3 B1_3 120.5(4) . . ?
C9_3 N2_3 B1_3 130.9(4) . . ?
C40_3 N3_3 C41_3 125.6(4) . . ?
C40_3 N3_3 C46_3 118.1(4) . . ?
C41_3 N3_3 C46_3 116.2(4) . . ?
C2_3 C1_3 C7_3 118.7(4) . . ?
C6_3 C1_3 C2_3 119.4(4) . . ?
C6_3 C1_3 C7_3 121.9(5) . . ?
C1_3 C2_3 C3_3 119.7(5) . . ?
C4_3 C3_3 C2_3 120.5(6) . . ?
C5_3 C4_3 C3_3 120.3(5) . . ?
C4_3 C5_3 C6_3 120.1(5) . . ?
C1_3 C6_3 C5_3 120.1(5) . . ?
N1_3 C7_3 C1_3 123.5(4) . . ?
C9_3 C7_3 N1_3 107.1(4) . . ?
C9_3 C7_3 C1_3 129.4(4) . . ?
N1_3 C8_3 C16_3 129.6(4) . . ?
N2_3 C8_3 N1_3 108.2(4) . . ?
N2_3 C8_3 C16_3 122.2(4) . . ?
N2_3 C9_3 C22_3 124.6(4) . . ?
C7_3 C9_3 N2_3 108.3(4) . . ?
C7_3 C9_3 C22_3 127.0(4) . . ?
C11_3 C10_3 N1_3 119.9(5) . . ?
C11_3 C10_3 C15_3 122.0(4) . . ?
C15_3 C10_3 N1_3 118.0(4) . . ?
C10_3 C11_3 C12_3 118.1(5) . . ?
C13_3 C12_3 C11_3 120.8(5) . . ?
C12_3 C13_3 C14_3 120.1(4) . . ?
C15_3 C14_3 C13_3 120.0(6) . . ?
C14_3 C15_3 C10_3 118.9(5) . . ?
C17_3 C16_3 C8_3 116.5(4) . . ?
C17_3 C16_3 C18_3 119.1(4) . . ?
C18_3 C16_3 C8_3 124.4(4) . . ?
O1_3 C17_3 C16_3 122.4(4) . . ?
O1_3 C17_3 C21_3 117.0(4) . . ?
C16_3 C17_3 C21_3 120.6(4) . . ?
C19_3 C18_3 C16_3 120.8(4) . . ?
C18_3 C19_3 C20_3 121.1(4) . . ?
C18_3 C19_3 C40_3 119.3(4) . . ?
C20_3 C19_3 C40_3 119.6(4) . . ?
C19_3 C20_3 C21_3 119.3(4) . . ?
C42_3 C20_3 C19_3 121.3(4) . . ?
C42_3 C20_3 C21_3 119.4(4) . . ?
C20_3 C21_3 C17_3 119.1(4) . . ?
C43_3 C21_3 C17_3 121.9(4) . . ?
C43_3 C21_3 C20_3 119.1(4) . . ?
C23_3 C22_3 C9_3 118.0(4) . . ?
C27_3 C22_3 C9_3 122.5(4) . . ?
C27_3 C22_3 C23_3 119.5(4) . . ?
C24_3 C23_3 C22_3 120.4(5) . . ?
C25_3 C24_3 C23_3 119.7(5) . . ?
C24_3 C25_3 C26_3 120.7(5) . . ?
C25_3 C26_3 C27_3 120.2(5) . . ?
C22_3 C27_3 C26_3 119.5(5) . . ?
C29_3 C28_3 C33_3 114.2(4) . . ?
C29_3 C28_3 B1_3 127.3(4) . . ?
C33_3 C28_3 B1_3 118.4(4) . . ?
F1_3 C29_3 C28_3 121.3(4) . . ?
F1_3 C29_3 C30_3 115.3(4) . . ?
C28_3 C29_3 C30_3 123.3(5) . . ?
F2_3 C30_3 C29_3 120.6(5) . . ?
F2_3 C30_3 C31_3 119.8(5) . . ?
C31_3 C30_3 C29_3 119.6(5) . . ?
F3_3 C31_3 C30_3 120.1(5) . . ?
F3_3 C31_3 C32_3 120.5(6) . . ?
C30_3 C31_3 C32_3 119.4(5) . . ?
F4_3 C32_3 C31_3 120.1(5) . . ?
F4_3 C32_3 C33_3 121.6(5) . . ?
C33_3 C32_3 C31_3 118.3(5) . . ?
F5_3 C33_3 C28_3 119.5(4) . . ?
F5_3 C33_3 C32_3 115.3(5) . . ?
C32_3 C33_3 C28_3 125.2(5) . . ?
C35_3 C34_3 B1_3 118.4(4) . . ?
C39_3 C34_3 C35_3 114.6(5) . . ?
C39_3 C34_3 B1_3 126.9(4) . . ?
F6_3 C35_3 C34_3 120.0(5) . . ?
F6_3 C35_3 C36_3 116.6(4) . . ?
C36_3 C35_3 C34_3 123.3(5) . . ?
F7_3 C36_3 C35_3 120.6(5) . . ?
F7_3 C36_3 C37_3 119.7(5) . . ?
C37_3 C36_3 C35_3 119.7(4) . . ?
F8_3 C37_3 C36_3 120.8(4) . . ?
F8_3 C37_3 C38_3 119.3(5) . . ?
C36_3 C37_3 C38_3 119.8(5) . . ?
F9_3 C38_3 C37_3 119.7(5) . . ?
F9_3 C38_3 C39_3 122.1(5) . . ?
C37_3 C38_3 C39_3 118.2(5) . . ?
F10_3 C39_3 C34_3 121.0(4) . . ?
F10_3 C39_3 C38_3 114.7(4) . . ?
C34_3 C39_3 C38_3 124.3(4) . . ?
O2_3 C40_3 N3_3 121.3(4) . . ?
O2_3 C40_3 C19_3 122.0(4) . . ?
N3_3 C40_3 C19_3 116.7(4) . . ?
O3_3 C41_3 N3_3 121.4(4) . . ?
O3_3 C41_3 C42_3 121.8(4) . . ?
N3_3 C41_3 C42_3 116.7(4) . . ?
C20_3 C42_3 C41_3 120.0(4) . . ?
C44_3 C42_3 C20_3 120.1(4) . . ?
C44_3 C42_3 C41_3 119.8(4) . . ?
C45_3 C43_3 C21_3 120.4(4) . . ?
C42_3 C44_3 C45_3 120.5(5) . . ?
C43_3 C45_3 C44_3 120.5(4) . . ?
N3_3 C46_3 C47_3 111.7(4) . . ?
C46_3 C47_3 C48_3 114.3(4) . . ?
C49_3 C48_3 C47_3 113.9(5) . . ?
O1_3 B1_3 N2_3 107.4(3) . . ?
O1_3 B1_3 C28_3 105.2(4) . . ?
O1_3 B1_3 C34_3 106.8(4) . . ?
N2_3 B1_3 C28_3 107.8(3) . . ?
N2_3 B1_3 C34_3 112.6(4) . . ?
C34_3 B1_3 C28_3 116.4(4) . . ?
Cl1_2 C1_2 Cl3_2 113.6(8) . . ?
Cl2_2 C1_2 Cl1_2 112.4(9) . . ?
Cl2_2 C1_2 Cl3_2 110.1(6) . . ?
Cl2_4 C1_4 Cl1_4 107.4(14) . . ?
Cl2_4 C1_4 Cl3_4 109.7(15) . . ?
Cl3_4 C1_4 Cl1_4 107.2(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

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