# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_iii
_database_code_depnum_ccdc_archive 'CCDC 1995326'
loop_
_audit_author_name
_audit_author_address
'Resul Sevincek'
;Dokuz Eylul University
Turkey
;
_audit_update_record             
;
2020-04-07 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_audit_creation_date             2020-03-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H56 B2 Cl2 N6'
_chemical_formula_sum            'C30 H56 B2 Cl2 N6'
_chemical_formula_weight         593.32
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C31 H56 B2 Cl4 N6'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           110
_space_group_name_H-M_alt        'I 41 c d'
_space_group_name_Hall           'I 4bw -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x, -y, z'
'y, -x+1/2, z+1/4'
'-x, y, z+1/2'
'x, -y, z+1/2'
'-y+1/2, -x, z+1/4'
'y+1/2, x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1, z+3/4'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'
'-y+1, -x+1/2, z+3/4'
'y+1, x+1/2, z+3/4'

_cell_length_a                   17.6380(16)
_cell_length_b                   17.6380(16)
_cell_length_c                   24.541(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7634.6(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    955
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      22.1360
_cell_measurement_theta_min      3.6240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 -17 23 0.1571
-11 -12 26 0.1488
-2 -13 -30 0.1364
4 0 34 0.1755
-3 8 -33 0.1341
19 -16 -3 0.1115
-18 -9 20 0.1564
10 -11 -28 0.1767
-7 9 31 0.1520
16 19 2 0.1704
24 -7 -2 0.1416
8 -9 30 0.1587
-9 -19 -18 0.1707
4 -24 5 0.1515
-7 3 -33 0.1586
7 22 14 0.1796
14 -20 -6 0.1023
-17 0 26 0.1416
-18 -17 -1 0.1906
12 15 22 0.1968
-9 19 18 0.1525
-15 14 20 0.1302
6 5 33 0.1809
-3 15 27 0.1686
4 17 -24 0.1368
-21 10 -13 0.1848
-8 17 -23 0.1571

_exptl_crystal_size_max          0.393
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.283
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8.0000 -17.0000 23.0000 -0.0757 -0.3838 0.9240
-11.0000 -12.0000 26.0000 -0.6747 -0.5858 0.4396
-2.0000 -13.0000 -30.0000 0.7343 -0.5481 -0.4346
4.0000 -0.0000 34.0000 -0.6111 0.1458 0.7714
-3.0000 8.0000 -33.0000 0.5187 0.1532 -0.8557
19.0000 -16.0000 -3.0000 0.7316 -0.1789 0.6610
-18.0000 -9.0000 20.0000 -0.7606 -0.6338 0.1017
10.0000 -11.0000 -28.0000 0.9689 -0.2344 -0.1343
-7.0000 9.0000 31.0000 -0.9324 0.2311 0.2991
16.0000 19.0000 2.0000 0.1297 0.9824 0.1249
24.0000 -7.0000 -1.9999 0.7274 0.2349 0.6583
8.0000 -9.0000 30.0000 -0.3187 -0.0933 0.9343
-9.0000 -19.0000 -18.0000 0.3803 -0.8729 -0.2712
4.0000 -24.0000 5.0000 0.2850 -0.7411 0.5820
-7.0000 3.0000 -33.0000 0.4788 -0.1001 -0.8730
7.0000 22.0000 14.0000 -0.3829 0.9290 0.0950
14.0000 -20.0000 -6.0000 0.7174 -0.4234 0.5438
-17.0000 0.0000 26.0000 -0.9697 -0.2906 0.1005
-18.0000 -17.0000 -1.0000 -0.2249 -0.9513 -0.1860
12.0000 15.0000 22.0000 -0.3406 0.8023 0.4879
-9.0000 19.0000 18.0000 -0.8311 0.5121 -0.1679
-15.0000 14.0000 20.0000 -0.9629 0.2226 -0.1944
6.0000 5.0000 33.0000 -0.6004 0.3570 0.7201
-3.0000 15.0000 27.0000 -0.8209 0.5113 0.2211
4.0000 17.0000 -24.0000 0.3972 0.6224 -0.6510
-21.0000 10.0000 -13.0001 -0.3746 -0.0998 -0.9305
-8.0000 17.0000 -23.0000 0.0757 0.3838 -0.9240

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1050
_diffrn_reflns_av_unetI/netI     0.1479
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5667
_diffrn_reflns_point_group_measured_fraction_full 0.598
_diffrn_reflns_point_group_measured_fraction_max 0.598
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         3.267
_diffrn_ambient_temperature      295.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0667
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  62.25   0.75  200.61    --   20.07 -19.00 150.00  151
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0250454000
_diffrn_orient_matrix_UB_12      -0.0120607000
_diffrn_orient_matrix_UB_13      -0.0209189000
_diffrn_orient_matrix_UB_21      0.0200447000
_diffrn_orient_matrix_UB_22      0.0346212000
_diffrn_orient_matrix_UB_23      0.0019295000
_diffrn_orient_matrix_UB_31      0.0243970000
_diffrn_orient_matrix_UB_32      -0.0160562000
_diffrn_orient_matrix_UB_33      0.0198191000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.199
_reflns_Friedel_fraction_full    0.204
_reflns_Friedel_fraction_max     0.204
_reflns_number_gt                1160
_reflns_number_total             2016
_reflns_odcompleteness_completeness 97.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.16(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2016
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      0.929
_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)+(0.0313P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1059
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(H2B)=Sof(H4BC)=Sof(H4BD)=Sof(H5BC)=Sof(H5BD)=Sof(H7BC)=Sof(H7BD)=Sof(C3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=1-FVAR(1)
 Sof(H2A)=Sof(H4AA)=Sof(H4AB)=Sof(H5AA)=Sof(H5AB)=Sof(H7AA)=Sof(H7AB)=Sof(C3B)=
 Sof(H3BA)=Sof(H3BB)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C2(H2A), C2(H2B), C10(H10)
4.b Secondary CH2 refined with riding coordinates:
 C4(H4AA,H4AB), C4(H4BC,H4BD), C5(H5BC,H5BD), C5(H5AA,H5AB), C7(H7AA,H7AB),
 C7(H7BC,H7BD), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C3B(H3BA,H3BB), C6B(H6BA,H6BB), C3A(H3AA,H3AB), C6A(H6AA,H6AB)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.97473(9) 0.39846(9) 0.61588(5) 0.0696(5) Uani 1 1 d . . . . .
N1 N 0.9296(3) 0.4449(3) 0.51040(14) 0.0479(10) Uani 1 1 d . . . . .
N2 N 0.9235(3) 0.5703(3) 0.52677(15) 0.0494(10) Uani 1 1 d . . . . .
N3 N 0.8243(3) 0.5129(3) 0.47686(16) 0.0581(12) Uani 1 1 d . . . . .
C1 C 0.8916(3) 0.5082(3) 0.50488(19) 0.0456(11) Uani 1 1 d . . . . .
C2 C 0.8761(4) 0.6324(3) 0.5464(2) 0.0726(18) Uani 1 1 d . . . . .
H2A H 0.913794 0.665579 0.563496 0.087 Uiso 0.54(2) 1 calc R U P A 1
H2B H 0.836034 0.624558 0.519321 0.087 Uiso 0.46(2) 1 calc R U P A 2
C4 C 0.8152(4) 0.7591(4) 0.5421(3) 0.094(2) Uani 1 1 d . . . . .
H4AA H 0.860134 0.785938 0.554189 0.112 Uiso 0.54(2) 1 calc R U P A 1
H4AB H 0.786634 0.792501 0.518263 0.112 Uiso 0.54(2) 1 calc R U P A 1
H4BC H 0.831447 0.811327 0.546320 0.112 Uiso 0.46(2) 1 calc R U P A 2
H4BD H 0.784155 0.756372 0.509479 0.112 Uiso 0.46(2) 1 calc R U P A 2
C5 C 0.7668(6) 0.7371(5) 0.5911(3) 0.132(4) Uani 1 1 d . . . . .
H5BC H 0.757565 0.781993 0.612984 0.158 Uiso 0.46(2) 1 calc R U P A 2
H5BD H 0.718088 0.718857 0.578228 0.158 Uiso 0.46(2) 1 calc R U P A 2
H5AA H 0.783739 0.767719 0.621619 0.158 Uiso 0.54(2) 1 calc R U P A 1
H5AB H 0.715165 0.752542 0.583161 0.158 Uiso 0.54(2) 1 calc R U P A 1
C7 C 0.8274(4) 0.6123(4) 0.5939(2) 0.0633(16) Uani 1 1 d . . . . .
H7AA H 0.859893 0.607242 0.625563 0.076 Uiso 0.54(2) 1 calc R U P A 1
H7AB H 0.805360 0.562816 0.586922 0.076 Uiso 0.54(2) 1 calc R U P A 1
H7BC H 0.856340 0.581639 0.619278 0.076 Uiso 0.46(2) 1 calc R U P A 2
H7BD H 0.784615 0.582356 0.581432 0.076 Uiso 0.46(2) 1 calc R U P A 2
C8 C 0.8195(4) 0.5494(4) 0.42555(18) 0.089(2) Uani 1 1 d . . . . .
H8A H 0.850014 0.594436 0.425917 0.134 Uiso 1 1 calc R U . . .
H8B H 0.767666 0.562716 0.418297 0.134 Uiso 1 1 calc R U . . .
H8C H 0.837428 0.515729 0.397652 0.134 Uiso 1 1 calc R U . . .
C9 C 0.7605(3) 0.4665(4) 0.4927(3) 0.0765(18) Uani 1 1 d . . . . .
H9A H 0.748292 0.432078 0.463752 0.115 Uiso 1 1 calc R U . . .
H9B H 0.717578 0.498386 0.500114 0.115 Uiso 1 1 calc R U . . .
H9C H 0.773234 0.438281 0.524903 0.115 Uiso 1 1 calc R U . . .
C10 C 0.9131(4) 0.3789(3) 0.47476(19) 0.0614(15) Uani 1 1 d . . . . .
H10 H 0.863091 0.387547 0.458505 0.074 Uiso 1 1 calc R U . . .
C11 C 0.9692(4) 0.3720(3) 0.42825(19) 0.0626(16) Uani 1 1 d . . . . .
H11A H 0.970577 0.419272 0.408113 0.075 Uiso 1 1 calc R U . . .
H11B H 1.019428 0.362753 0.442856 0.075 Uiso 1 1 calc R U . . .
C12 C 0.9478(4) 0.3082(3) 0.3902(2) 0.0807(19) Uani 1 1 d . . . . .
H12A H 0.985050 0.304944 0.361152 0.097 Uiso 1 1 calc R U . . .
H12B H 0.899017 0.319164 0.373744 0.097 Uiso 1 1 calc R U . . .
C13 C 0.9437(5) 0.2328(4) 0.4195(2) 0.087(2) Uani 1 1 d . . . . .
H13A H 0.993411 0.219108 0.433197 0.105 Uiso 1 1 calc R U . . .
H13B H 0.927123 0.193586 0.394477 0.105 Uiso 1 1 calc R U . . .
C14 C 0.8877(5) 0.2394(4) 0.4668(3) 0.090(2) Uani 1 1 d . . . . .
H14A H 0.837155 0.248191 0.452513 0.109 Uiso 1 1 calc R U . . .
H14B H 0.886947 0.192176 0.487009 0.109 Uiso 1 1 calc R U . . .
C15 C 0.9093(4) 0.3036(3) 0.5045(2) 0.0669(16) Uani 1 1 d . . . . .
H15A H 0.958238 0.292890 0.520811 0.080 Uiso 1 1 calc R U . . .
H15B H 0.872282 0.307113 0.533684 0.080 Uiso 1 1 calc R U . . .
B1 B 0.9982(4) 0.4532(4) 0.55128(18) 0.0464(16) Uani 1 1 d . . . . .
C3B C 0.8393(12) 0.6838(8) 0.5094(5) 0.069(4) Uani 0.54(2) 1 d . . P A 1
H3BA H 0.794796 0.659885 0.493839 0.083 Uiso 0.54(2) 1 calc R U P A 1
H3BB H 0.873605 0.696813 0.479940 0.083 Uiso 0.54(2) 1 calc R U P A 1
C6B C 0.7638(16) 0.6659(13) 0.6084(12) 0.137(11) Uani 0.54(2) 1 d . . P A 1
H6BA H 0.717077 0.644024 0.594729 0.165 Uiso 0.54(2) 1 calc R U P A 1
H6BB H 0.759931 0.667093 0.647775 0.165 Uiso 0.54(2) 1 calc R U P A 1
C3A C 0.8864(14) 0.7083(10) 0.5340(10) 0.082(6) Uani 0.46(2) 1 d . . P A 2
H3AA H 0.902596 0.712193 0.496318 0.098 Uiso 0.46(2) 1 calc R U P A 2
H3AB H 0.927060 0.727982 0.556547 0.098 Uiso 0.46(2) 1 calc R U P A 2
C6A C 0.7983(14) 0.6834(12) 0.6231(10) 0.088(5) Uani 0.46(2) 1 d . . P A 2
H6AA H 0.760999 0.667810 0.649890 0.106 Uiso 0.46(2) 1 calc R U P A 2
H6AB H 0.840326 0.706033 0.642659 0.106 Uiso 0.46(2) 1 calc R 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 B1 1.902(5) . ?
N1 C1 1.309(7) . ?
N1 C10 1.486(6) . ?
N1 B1 1.578(7) . ?
N2 C1 1.343(6) . ?
N2 C2 1.461(7) . ?
N2 B1 1.563(8) 3_765 ?
N3 C1 1.374(7) . ?
N3 C8 1.417(6) . ?
N3 C9 1.445(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 C7 1.490(7) . ?
C2 C3B 1.437(14) . ?
C2 C3A 1.385(16) . ?
C4 H4AA 0.9700 . ?
C4 H4AB 0.9700 . ?
C4 H4BC 0.9700 . ?
C4 H4BD 0.9700 . ?
C4 C5 1.527(10) . ?
C4 C3B 1.609(14) . ?
C4 C3A 1.556(17) . ?
C5 H5BC 0.9700 . ?
C5 H5BD 0.9700 . ?
C5 H5AA 0.9700 . ?
C5 H5AB 0.9700 . ?
C5 C6B 1.33(2) . ?
C5 C6A 1.35(2) . ?
C7 H7AA 0.9700 . ?
C7 H7AB 0.9700 . ?
C7 H7BC 0.9700 . ?
C7 H7BD 0.9700 . ?
C7 C6B 1.510(19) . ?
C7 C6A 1.53(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.515(7) . ?
C10 C15 1.516(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.510(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.514(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.528(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.513(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
B1 B1 1.652(14) 3_765 ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?

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
C1 N1 C10 120.5(5) . . ?
C1 N1 B1 112.3(5) . . ?
C10 N1 B1 126.7(5) . . ?
C1 N2 C2 120.3(5) . . ?
C1 N2 B1 108.0(5) . 3_765 ?
C2 N2 B1 125.3(5) . 3_765 ?
C1 N3 C8 121.6(5) . . ?
C1 N3 C9 120.2(5) . . ?
C8 N3 C9 116.7(5) . . ?
N1 C1 N2 116.1(5) . . ?
N1 C1 N3 123.1(5) . . ?
N2 C1 N3 120.8(5) . . ?
N2 C2 H2A 101.5 . . ?
N2 C2 H2B 94.7 . . ?
N2 C2 C7 114.2(5) . . ?
C7 C2 H2A 101.5 . . ?
C7 C2 H2B 94.7 . . ?
C3B C2 N2 121.5(6) . . ?
C3B C2 H2A 101.5 . . ?
C3B C2 C7 112.6(8) . . ?
C3A C2 N2 125.2(8) . . ?
C3A C2 H2B 94.7 . . ?
C3A C2 C7 118.6(9) . . ?
H4AA C4 H4AB 108.3 . . ?
H4BC C4 H4BD 107.7 . . ?
C5 C4 H4AA 109.8 . . ?
C5 C4 H4AB 109.8 . . ?
C5 C4 H4BC 108.8 . . ?
C5 C4 H4BD 108.8 . . ?
C5 C4 C3B 109.3(8) . . ?
C5 C4 C3A 113.9(8) . . ?
C3B C4 H4AA 109.8 . . ?
C3B C4 H4AB 109.8 . . ?
C3A C4 H4BC 108.8 . . ?
C3A C4 H4BD 108.8 . . ?
C4 C5 H5BC 108.8 . . ?
C4 C5 H5BD 108.8 . . ?
C4 C5 H5AA 107.1 . . ?
C4 C5 H5AB 107.1 . . ?
H5BC C5 H5BD 107.7 . . ?
H5AA C5 H5AB 106.8 . . ?
C6B C5 C4 121.0(11) . . ?
C6B C5 H5AA 107.1 . . ?
C6B C5 H5AB 107.1 . . ?
C6A C5 C4 114.0(12) . . ?
C6A C5 H5BC 108.8 . . ?
C6A C5 H5BD 108.8 . . ?
C2 C7 H7AA 107.9 . . ?
C2 C7 H7AB 107.9 . . ?
C2 C7 H7BC 109.4 . . ?
C2 C7 H7BD 109.4 . . ?
C2 C7 C6B 117.5(10) . . ?
C2 C7 C6A 111.3(10) . . ?
H7AA C7 H7AB 107.2 . . ?
H7BC C7 H7BD 108.0 . . ?
C6B C7 H7AA 107.9 . . ?
C6B C7 H7AB 107.9 . . ?
C6A C7 H7BC 109.4 . . ?
C6A C7 H7BD 109.4 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10 107.1 . . ?
N1 C10 C11 112.2(5) . . ?
N1 C10 C15 114.3(4) . . ?
C11 C10 H10 107.1 . . ?
C11 C10 C15 108.8(5) . . ?
C15 C10 H10 107.1 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 C10 111.3(5) . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C11 C12 C13 111.8(5) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
C12 C13 C14 109.0(6) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C13 111.1(6) . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C10 C15 H15A 109.3 . . ?
C10 C15 H15B 109.3 . . ?
C14 C15 C10 111.8(5) . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
N1 B1 Cl1 108.4(4) . . ?
N1 B1 B1 97.1(5) . 3_765 ?
N2 B1 Cl1 112.2(4) 3_765 . ?
N2 B1 N1 114.1(4) 3_765 . ?
N2 B1 B1 103.3(6) 3_765 3_765 ?
B1 B1 Cl1 121.1(2) 3_765 . ?
C2 C3B C4 109.0(10) . . ?
C2 C3B H3BA 109.9 . . ?
C2 C3B H3BB 109.9 . . ?
C4 C3B H3BA 109.9 . . ?
C4 C3B H3BB 109.9 . . ?
H3BA C3B H3BB 108.3 . . ?
C5 C6B C7 119.3(17) . . ?
C5 C6B H6BA 107.5 . . ?
C5 C6B H6BB 107.5 . . ?
C7 C6B H6BA 107.5 . . ?
C7 C6B H6BB 107.5 . . ?
H6BA C6B H6BB 107.0 . . ?
C2 C3A C4 115.0(14) . . ?
C2 C3A H3AA 108.5 . . ?
C2 C3A H3AB 108.5 . . ?
C4 C3A H3AA 108.5 . . ?
C4 C3A H3AB 108.5 . . ?
H3AA C3A H3AB 107.5 . . ?
C5 C6A C7 116.2(18) . . ?
C5 C6A H6AA 108.2 . . ?
C5 C6A H6AB 108.2 . . ?
C7 C6A H6AA 108.2 . . ?
C7 C6A H6AB 108.2 . . ?
H6AA C6A H6AB 107.4 . . ?

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
N1 C10 C11 C12 -175.6(5) . . . . ?
N1 C10 C15 C14 176.6(5) . . . . ?
N2 C2 C7 C6B -165.8(16) . . . . ?
N2 C2 C7 C6A 162.6(12) . . . . ?
N2 C2 C3B C4 -161.8(8) . . . . ?
N2 C2 C3A C4 159.4(10) . . . . ?
C1 N1 C10 C11 99.5(6) . . . . ?
C1 N1 C10 C15 -136.0(5) . . . . ?
C1 N1 B1 Cl1 109.2(4) . . . . ?
C1 N1 B1 N2 -124.9(5) . . . 3_765 ?
C1 N1 B1 B1 -16.9(5) . . . 3_765 ?
C1 N2 C2 C7 65.3(7) . . . . ?
C1 N2 C2 C3B -75.0(13) . . . . ?
C1 N2 C2 C3A -131.1(18) . . . . ?
C2 N2 C1 N1 -150.8(5) . . . . ?
C2 N2 C1 N3 31.4(6) . . . . ?
C2 C7 C6B C5 -21(3) . . . . ?
C2 C7 C6A C5 49(2) . . . . ?
C4 C5 C6B C7 22(4) . . . . ?
C4 C5 C6A C7 -50(2) . . . . ?
C5 C4 C3B C2 -54.8(16) . . . . ?
C5 C4 C3A C2 37(3) . . . . ?
C7 C2 C3B C4 57.4(16) . . . . ?
C7 C2 C3A C4 -38(3) . . . . ?
C8 N3 C1 N1 -108.3(7) . . . . ?
C8 N3 C1 N2 69.4(7) . . . . ?
C9 N3 C1 N1 57.7(7) . . . . ?
C9 N3 C1 N2 -124.7(5) . . . . ?
C10 N1 C1 N2 -161.5(4) . . . . ?
C10 N1 C1 N3 16.3(7) . . . . ?
C10 N1 B1 Cl1 -79.5(5) . . . . ?
C10 N1 B1 N2 46.4(7) . . . 3_765 ?
C10 N1 B1 B1 154.4(5) . . . 3_765 ?
C10 C11 C12 C13 -58.3(8) . . . . ?
C11 C10 C15 C14 -57.1(7) . . . . ?
C11 C12 C13 C14 56.3(9) . . . . ?
C12 C13 C14 C15 -55.8(8) . . . . ?
C13 C14 C15 C10 57.8(8) . . . . ?
C15 C10 C11 C12 56.9(6) . . . . ?
B1 N1 C1 N2 10.5(6) . . . . ?
B1 N1 C1 N3 -171.8(4) . . . . ?
B1 N1 C10 C11 -71.1(6) . . . . ?
B1 N1 C10 C15 53.3(7) . . . . ?
B1 N2 C1 N1 2.4(6) 3_765 . . . ?
B1 N2 C1 N3 -175.4(4) 3_765 . . . ?
B1 N2 C2 C7 -83.0(7) 3_765 . . . ?
B1 N2 C2 C3B 136.7(12) 3_765 . . . ?
B1 N2 C2 C3A 80.6(18) 3_765 . . . ?
C3B C2 C7 C6B -22.0(13) . . . . ?
C3B C4 C5 C6B 14.6(19) . . . . ?
C3A C2 C7 C6A -2.1(18) . . . . ?
C3A C4 C5 C6A 7.5(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 11.878
_oxdiff_exptl_absorpt_empirical_full_min 0.102
