# 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_i
_database_code_depnum_ccdc_archive 'CCDC 1995325'
loop_
_audit_author_name
_audit_author_address
'Resul Sevincek'
;Dokuz Eylul University
Turkey
;
_audit_update_record             
;
2020-04-07 deposited with the CCDC.	2020-07-13 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         'C17 H34 B2 Cl2 N4'
_chemical_formula_sum            'C17 H34 B2 Cl2 N4'
_chemical_formula_weight         387.00
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H34 B2 Cl2 N4'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.1674(7)
_cell_length_b                   10.6202(9)
_cell_length_c                   22.2091(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2162.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1685
_cell_measurement_temperature    294.41(10)
_cell_measurement_theta_max      24.8200
_cell_measurement_theta_min      4.0220
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 -3 -17 0.2360
10 4 16 0.2283
5 -11 16 0.1938
-4 -14 1 0.2064
0 14 -8 0.1462
9 -6 -19 0.2115
-9 6 18 0.2206
-1 6 29 0.1448
13 -2 4 0.2271
10 1 20 0.2282
1 -6 -29 0.1863
-3 -5 -29 0.2044
-5 -6 27 0.1704
2 -4 30 0.1739
-11 -6 11 0.2387
11 6 -11 0.2401
7 6 -23 0.2066
8 11 -6 0.2214
4 12 -17 0.1772
-4 8 -24 0.2240
-6 -12 12 0.1954
3 -9 24 0.1713
-2 -12 19 0.1723
7 13 5 0.2077
-8 8 -19 0.2262
2 -14 12 0.1861
-5 -14 -2 0.1994
-3 -13 -15 0.1915
5 -14 -2 0.1765
8 -11 5 0.1993
2 13 14 0.1291
0 14 11 0.1313
8 -11 -11 0.1936
-2 -10 -24 0.1839
8 0 -24 0.1972
12 0 -12 0.2260
0 -1 -31 0.1778
2 13 -17 0.1725

_exptl_crystal_size_max          0.517
_exptl_crystal_size_mid          0.365
_exptl_crystal_size_min          0.307
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
-10.4760 -2.7750 -17.3814 -0.1115 -0.0607 -0.9919
10.3924 4.1768 16.4151 0.1969 0.1071 0.9745
5.3555 -11.2184 16.2306 -0.7089 -0.3851 0.5909
-3.7752 -14.2992 1.4662 -0.8462 -0.4598 -0.2692
0.2053 14.4740 -8.0405 0.8761 0.4760 -0.0762
8.9786 -5.9645 -18.7576 0.2792 -0.9418 0.1871
-9.4398 5.8454 17.5464 -0.2760 0.9310 -0.2391
-0.9529 5.8704 28.7628 -0.2460 0.8293 0.5017
12.6174 -2.3521 4.4623 0.1433 -0.4838 0.8634
9.9352 1.3409 19.8350 -0.0190 0.0637 0.9978
1.4498 -5.9579 -28.5606 0.2514 -0.8477 -0.4672
-3.0497 -4.8433 -28.7420 0.1889 -0.6367 -0.7476
-4.6500 -5.6440 26.7147 -0.8874 0.4229 0.1835
2.2223 -3.6968 29.8980 -0.6607 0.3148 0.6814
-11.0606 -5.5632 11.0858 -0.7769 0.3704 -0.5091
11.0415 5.5707 -11.1813 0.7785 -0.3711 0.5062
7.0984 5.9476 -22.9777 0.9019 -0.4299 0.0408
8.1424 11.1871 -6.3993 0.8964 0.0707 0.4375
3.5868 11.9463 -16.7266 0.9962 0.0787 -0.0372
-3.8840 8.4062 -24.1802 0.7498 0.0593 -0.6589
-6.0014 -11.9299 12.0179 -0.9764 -0.0771 -0.2018
3.4117 -8.7825 24.0111 -0.7785 -0.0616 0.6246
-1.9126 -11.5914 19.2657 -0.9786 -0.0773 0.1909
6.7493 12.5372 4.9442 0.7235 0.3930 0.5676
-7.7333 8.0308 -18.6805 0.5284 0.2872 -0.7989
2.1698 -13.6384 11.8578 -0.8383 -0.4555 0.2997
-5.4481 -13.5359 -2.0060 -0.7910 -0.4297 -0.4355
-3.1794 -12.5317 -15.3591 -0.4402 -0.7186 -0.5384
5.0602 -13.7468 -2.4084 -0.5101 -0.8330 0.2140
8.4497 -11.0371 5.4772 -0.4236 -0.6918 0.5848
1.6901 13.3788 13.5184 0.4754 0.7761 0.4144
0.1818 13.9550 11.4297 0.5009 0.8178 0.2834
7.6578 -10.7545 -11.4916 -0.1270 -0.9672 0.2198
-1.9252 -9.5126 -23.7842 -0.1038 -0.7899 -0.6044
8.2406 -0.1209 -24.0987 0.6483 -0.7586 0.0658
11.9018 0.3302 -12.0534 0.5543 -0.6485 0.5217
0.1315 -0.6882 -31.3163 0.5296 -0.6199 -0.5790
1.5583 12.5402 -16.6843 0.9704 0.1801 -0.1609

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4857
_diffrn_reflns_point_group_measured_fraction_full 0.871
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.679
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         3.355
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.41(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0667
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     54.00  81.00   1.00   21.49    --   20.07 178.00-150.00   27
  2  ω    -67.00  42.00   1.00   21.49    --  -22.10 -19.00 -90.00  109
;
_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      0.0270484000
_diffrn_orient_matrix_UB_12      0.0502031000
_diffrn_orient_matrix_UB_13      -0.0179025000
_diffrn_orient_matrix_UB_21      -0.0367894000
_diffrn_orient_matrix_UB_22      0.0437842000
_diffrn_orient_matrix_UB_23      0.0186781000
_diffrn_orient_matrix_UB_31      0.0626118000
_diffrn_orient_matrix_UB_32      0.0042102000
_diffrn_orient_matrix_UB_33      0.0186580000
_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         0.532
_reflns_Friedel_fraction_full    0.709
_reflns_Friedel_fraction_max     0.709
_reflns_number_gt                2806
_reflns_number_total             3563
_reflns_odcompleteness_completeness 98.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         0.179
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 796 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0924
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C6(H6A,H6B), C13(H13A,
 H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_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 0.71193(10) 0.25567(10) 0.55555(4) 0.0545(3) Uani 1 1 d . . . . .
Cl2 Cl 0.67430(12) 0.39462(11) 0.67511(4) 0.0619(3) Uani 1 1 d . . . . .
N3 N 0.4824(3) 0.5197(3) 0.53068(13) 0.0393(8) Uani 1 1 d . . . . .
N2 N 0.3089(3) 0.3911(3) 0.59732(11) 0.0334(7) Uani 1 1 d . . . . .
N1 N 0.4576(3) 0.2297(3) 0.62976(12) 0.0352(7) Uani 1 1 d . . . . .
N4 N 0.2042(3) 0.2179(3) 0.64921(14) 0.0437(8) Uani 1 1 d . . . . .
C5 C 0.6310(4) 0.5605(4) 0.51736(18) 0.0578(12) Uani 1 1 d . . . . .
H5A H 0.658005 0.532228 0.477841 0.087 Uiso 1 1 calc R U . . .
H5B H 0.696702 0.525300 0.546517 0.087 Uiso 1 1 calc R U . . .
H5C H 0.636034 0.650702 0.518958 0.087 Uiso 1 1 calc R U . . .
C2 C 0.3769(5) 0.5746(4) 0.48956(16) 0.0573(12) Uani 1 1 d . . . . .
H2A H 0.358000 0.660178 0.501031 0.086 Uiso 1 1 calc R U . . .
H2B H 0.287826 0.527165 0.491143 0.086 Uiso 1 1 calc R U . . .
H2C H 0.415155 0.572610 0.449335 0.086 Uiso 1 1 calc R U . . .
C3 C 0.2020(5) 0.1658(4) 0.70957(17) 0.0610(12) Uani 1 1 d . . . . .
H3A H 0.185741 0.076608 0.707442 0.092 Uiso 1 1 calc R U . . .
H3B H 0.125015 0.204428 0.732305 0.092 Uiso 1 1 calc R U . . .
H3C H 0.293805 0.181837 0.728907 0.092 Uiso 1 1 calc R U . . .
C4 C 0.0655(4) 0.2181(5) 0.6174(2) 0.0686(14) Uani 1 1 d . . . . .
H4A H 0.080027 0.247531 0.576993 0.103 Uiso 1 1 calc R U . . .
H4B H -0.001745 0.272685 0.637808 0.103 Uiso 1 1 calc R U . . .
H4C H 0.026741 0.134142 0.616473 0.103 Uiso 1 1 calc R U . . .
C1 C 0.3234(4) 0.2766(3) 0.62625(14) 0.0354(9) Uani 1 1 d . . . . .
C21 C 0.2022(4) 0.4829(3) 0.62418(15) 0.0387(9) Uani 1 1 d . . . . .
H21 H 0.151017 0.437249 0.656191 0.046 Uiso 1 1 calc R U . . .
C7 C 0.0844(4) 0.5329(4) 0.58197(17) 0.0527(11) Uani 1 1 d . . . . .
H7A H 0.030536 0.462934 0.564795 0.063 Uiso 1 1 calc R U . . .
H7B H 0.129443 0.579263 0.549266 0.063 Uiso 1 1 calc R U . . .
C8 C -0.0201(4) 0.6191(5) 0.6162(2) 0.0602(12) Uani 1 1 d . . . . .
H8A H -0.091292 0.653329 0.588367 0.072 Uiso 1 1 calc R U . . .
H8B H -0.072226 0.570096 0.646170 0.072 Uiso 1 1 calc R U . . .
C9 C 0.0586(5) 0.7258(4) 0.64697(19) 0.0594(12) Uani 1 1 d . . . . .
H9A H -0.010587 0.775092 0.670172 0.071 Uiso 1 1 calc R U . . .
H9B H 0.101725 0.780533 0.616862 0.071 Uiso 1 1 calc R U . . .
C10 C 0.1769(5) 0.6762(4) 0.68827(17) 0.0564(11) Uani 1 1 d . . . . .
H10A H 0.132325 0.630103 0.721183 0.068 Uiso 1 1 calc R U . . .
H10B H 0.230442 0.746505 0.705276 0.068 Uiso 1 1 calc R U . . .
C6 C 0.2826(4) 0.5898(3) 0.65472(15) 0.0440(10) Uani 1 1 d . . . . .
H6A H 0.335362 0.638131 0.624744 0.053 Uiso 1 1 calc R U . . .
H6B H 0.353048 0.555550 0.682906 0.053 Uiso 1 1 calc R U . . .
C11 C 0.4796(4) 0.0931(4) 0.64153(16) 0.0429(10) Uani 1 1 d . . . . .
H11 H 0.396775 0.064935 0.665974 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6154(5) 0.0675(4) 0.67768(18) 0.0610(13) Uani 1 1 d . . . . .
H13A H 0.612865 0.116022 0.714657 0.073 Uiso 1 1 calc R U . . .
H13B H 0.700522 0.093300 0.654866 0.073 Uiso 1 1 calc R U . . .
C14 C 0.6265(6) -0.0731(4) 0.69267(19) 0.0738(15) Uani 1 1 d . . . . .
H14A H 0.718539 -0.089237 0.712807 0.089 Uiso 1 1 calc R U . . .
H14B H 0.548509 -0.095842 0.720113 0.089 Uiso 1 1 calc R U . . .
C15 C 0.6167(6) -0.1538(4) 0.6371(2) 0.0739(15) Uani 1 1 d . . . . .
H15A H 0.703559 -0.141422 0.612901 0.089 Uiso 1 1 calc R U . . .
H15B H 0.613147 -0.241680 0.648911 0.089 Uiso 1 1 calc R U . . .
C16 C 0.4843(6) -0.1231(4) 0.6000(2) 0.0803(16) Uani 1 1 d . . . . .
H16A H 0.397310 -0.146415 0.622245 0.096 Uiso 1 1 calc R U . . .
H16B H 0.486378 -0.172364 0.563230 0.096 Uiso 1 1 calc R U . . .
C17 C 0.4768(5) 0.0163(4) 0.58407(19) 0.0599(12) Uani 1 1 d . . . . .
H17A H 0.559202 0.038958 0.558875 0.072 Uiso 1 1 calc R U . . .
H17B H 0.387949 0.033655 0.561882 0.072 Uiso 1 1 calc R U . . .
B1 B 0.5722(5) 0.3274(4) 0.60708(18) 0.0395(11) Uani 1 1 d . . . . .
B2 B 0.4582(5) 0.4279(4) 0.57467(18) 0.0364(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 B1 1.879(4) . ?
Cl2 B1 1.915(4) . ?
N3 C5 1.460(4) . ?
N3 C2 1.452(5) . ?
N3 B2 1.398(5) . ?
N2 C1 1.382(4) . ?
N2 C21 1.504(4) . ?
N2 B2 1.509(5) . ?
N1 C1 1.330(4) . ?
N1 C11 1.487(4) . ?
N1 B1 1.560(5) . ?
N4 C3 1.450(4) . ?
N4 C4 1.455(5) . ?
N4 C1 1.357(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C21 H21 0.9800 . ?
C21 C7 1.526(5) . ?
C21 C6 1.514(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.528(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.507(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.515(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C6 1.529(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C11 H11 0.9800 . ?
C11 C13 1.506(5) . ?
C11 C17 1.514(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.533(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.504(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.503(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.524(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
B1 B2 1.659(6) . ?

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
C2 N3 C5 112.0(3) . . ?
B2 N3 C5 119.8(3) . . ?
B2 N3 C2 127.8(3) . . ?
C1 N2 C21 116.6(3) . . ?
C1 N2 B2 107.2(3) . . ?
C21 N2 B2 123.7(3) . . ?
C1 N1 C11 120.1(3) . . ?
C1 N1 B1 110.8(3) . . ?
C11 N1 B1 127.9(3) . . ?
C3 N4 C4 115.9(3) . . ?
C1 N4 C3 122.3(3) . . ?
C1 N4 C4 121.4(3) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C2 H2A 109.5 . . ?
N3 C2 H2B 109.5 . . ?
N3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N4 C3 H3A 109.5 . . ?
N4 C3 H3B 109.5 . . ?
N4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N4 C4 H4A 109.5 . . ?
N4 C4 H4B 109.5 . . ?
N4 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C1 N2 116.5(3) . . ?
N1 C1 N4 123.4(3) . . ?
N4 C1 N2 120.1(3) . . ?
N2 C21 H21 106.2 . . ?
N2 C21 C7 116.2(3) . . ?
N2 C21 C6 110.3(3) . . ?
C7 C21 H21 106.2 . . ?
C6 C21 H21 106.2 . . ?
C6 C21 C7 111.0(3) . . ?
C21 C7 H7A 109.6 . . ?
C21 C7 H7B 109.6 . . ?
C21 C7 C8 110.3(3) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 C7 112.1(3) . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 C10 110.8(4) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C9 C10 C6 111.6(3) . . ?
H10A C10 H10B 108.0 . . ?
C6 C10 H10A 109.3 . . ?
C6 C10 H10B 109.3 . . ?
C21 C6 C10 111.1(3) . . ?
C21 C6 H6A 109.4 . . ?
C21 C6 H6B 109.4 . . ?
C10 C6 H6A 109.4 . . ?
C10 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N1 C11 H11 106.8 . . ?
N1 C11 C13 112.4(3) . . ?
N1 C11 C17 112.0(3) . . ?
C13 C11 H11 106.8 . . ?
C13 C11 C17 111.4(3) . . ?
C17 C11 H11 106.8 . . ?
C11 C13 H13A 109.6 . . ?
C11 C13 H13B 109.6 . . ?
C11 C13 C14 110.3(4) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 111.9(4) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 112.0(4) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C15 C16 C17 112.0(5) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C11 C17 C16 109.1(4) . . ?
C11 C17 H17A 109.9 . . ?
C11 C17 H17B 109.9 . . ?
C16 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
Cl1 B1 Cl2 107.4(2) . . ?
N1 B1 Cl1 112.7(3) . . ?
N1 B1 Cl2 108.8(2) . . ?
N1 B1 B2 98.3(3) . . ?
B2 B1 Cl1 115.2(3) . . ?
B2 B1 Cl2 114.2(3) . . ?
N3 B2 N2 123.9(4) . . ?
N3 B2 B1 130.7(4) . . ?
N2 B2 B1 105.1(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C6 H6A N3 0.97 2.79 3.391(5) 121.1 . yes
C13 H13B Cl1 0.97 2.80 3.483(4) 128.0 . yes
C17 H17A Cl1 0.97 2.69 3.392(5) 129.2 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 B1 B2 N3 -39.5(6) . . . . ?
Cl1 B1 B2 N2 133.9(3) . . . . ?
Cl2 B1 B2 N3 85.5(5) . . . . ?
Cl2 B1 B2 N2 -101.1(3) . . . . ?
N2 C21 C7 C8 177.0(3) . . . . ?
N2 C21 C6 C10 -173.7(3) . . . . ?
N1 C11 C13 C14 175.6(3) . . . . ?
N1 C11 C17 C16 -174.3(4) . . . . ?
N1 B1 B2 N3 -159.5(4) . . . . ?
N1 B1 B2 N2 13.9(4) . . . . ?
C5 N3 B2 N2 172.0(4) . . . . ?
C5 N3 B2 B1 -15.7(6) . . . . ?
C2 N3 B2 N2 -15.4(6) . . . . ?
C2 N3 B2 B1 157.0(4) . . . . ?
C3 N4 C1 N2 -132.8(3) . . . . ?
C3 N4 C1 N1 47.4(5) . . . . ?
C4 N4 C1 N2 39.2(5) . . . . ?
C4 N4 C1 N1 -140.6(4) . . . . ?
C1 N2 C21 C7 -125.2(4) . . . . ?
C1 N2 C21 C6 107.3(3) . . . . ?
C1 N2 B2 N3 163.1(3) . . . . ?
C1 N2 B2 B1 -10.9(4) . . . . ?
C1 N1 C11 C13 -147.2(3) . . . . ?
C1 N1 C11 C17 86.4(4) . . . . ?
C1 N1 B1 Cl1 -135.0(3) . . . . ?
C1 N1 B1 Cl2 106.0(3) . . . . ?
C1 N1 B1 B2 -13.2(4) . . . . ?
C21 N2 C1 N1 -141.0(3) . . . . ?
C21 N2 C1 N4 39.2(4) . . . . ?
C21 N2 B2 N3 -56.6(5) . . . . ?
C21 N2 B2 B1 129.4(3) . . . . ?
C21 C7 C8 C9 56.0(5) . . . . ?
C7 C21 C6 C10 55.9(4) . . . . ?
C7 C8 C9 C10 -55.6(5) . . . . ?
C8 C9 C10 C6 54.9(5) . . . . ?
C9 C10 C6 C21 -55.5(5) . . . . ?
C6 C21 C7 C8 -55.9(4) . . . . ?
C11 N1 C1 N2 -160.3(3) . . . . ?
C11 N1 C1 N4 19.6(5) . . . . ?
C11 N1 B1 Cl1 32.0(4) . . . . ?
C11 N1 B1 Cl2 -87.0(4) . . . . ?
C11 N1 B1 B2 153.8(3) . . . . ?
C11 C13 C14 C15 53.9(6) . . . . ?
C13 C11 C17 C16 58.8(5) . . . . ?
C13 C14 C15 C16 -52.5(6) . . . . ?
C14 C15 C16 C17 54.4(6) . . . . ?
C15 C16 C17 C11 -56.7(6) . . . . ?
C17 C11 C13 C14 -57.7(5) . . . . ?
B1 N1 C1 N2 7.8(4) . . . . ?
B1 N1 C1 N4 -172.3(3) . . . . ?
B1 N1 C11 C13 46.9(5) . . . . ?
B1 N1 C11 C17 -79.5(5) . . . . ?
B2 N2 C1 N1 2.6(4) . . . . ?
B2 N2 C1 N4 -177.3(3) . . . . ?
B2 N2 C21 C7 97.9(4) . . . . ?
B2 N2 C21 C6 -29.7(4) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.338
_oxdiff_exptl_absorpt_empirical_full_min 0.865
####################################################################### 
# 
# 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_ii
_database_code_depnum_ccdc_archive 'CCDC 1995327'
loop_
_audit_author_name
_audit_author_address
'Resul Sevincek'
;Dokuz Eylul University
Turkey
;
_audit_update_record             
;
2020-04-07 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_ii                  
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        22% Check
RESPONSE: Due to low crystal quality. Selected crystal is also too small.
;
# Added during the CSD deposition process: Tuesday 07 April 2020 02:20 AM
# end Validation Reply Form

_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         'C33 H48 B2 Cl2 N2'
_chemical_formula_sum            'C33 H48 B2 Cl2 N2'
_chemical_formula_weight         565.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H49 B2 N2 Cl2'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.335(3)
_cell_length_b                   22.822(7)
_cell_length_c                   13.912(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.15(3)
_cell_angle_gamma                90
_cell_volume                     3208.0(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    353
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.6960
_cell_measurement_theta_min      3.5660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -12 17 0.0831
-1 8 -18 0.0756
6 -29 -5 0.0315
-6 26 10 0.0421
3 -19 14 0.0803
-3 19 -15 0.0673
13 -4 -12 0.0427
-12 1 14 0.0334
12 16 -8 0.0466
-12 -16 8 0.0311
8 27 -3 0.0433
-9 -26 1 0.0275
-1 -32 -3 0.0220

_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.074
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
1.8488 -12.4779 16.9845 0.0617 0.2579 0.9642
-0.8833 7.9269 -18.2966 -0.0979 -0.4088 -0.9074
5.9771 -28.7187 -5.2996 -0.2052 -0.8553 0.4758
-5.6616 26.2848 9.7744 0.2263 0.9435 -0.2421
3.4473 -19.1402 13.7616 0.0063 -0.0095 0.9999
-2.5281 18.7530 -14.5133 0.0328 -0.0475 -0.9983
12.9700 -3.8569 -12.1135 0.5653 -0.8221 -0.0677
-12.3722 1.4959 13.6018 -0.5566 0.8094 0.1873
12.0510 16.1039 -8.3426 0.8970 -0.3173 -0.3076
-12.0510 -16.1039 8.3426 -0.8970 0.3173 0.3076
7.8658 27.0579 -3.0450 0.8975 0.1666 -0.4084
-8.7053 -25.7273 1.2675 -0.9411 -0.1747 0.2896
-0.6167 -31.6636 -3.1436 -0.6182 -0.6519 0.4391

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1917
_diffrn_reflns_av_unetI/netI     0.4787
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10635
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         2.868
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0667
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     43.00  93.00   1.00   25.36    --   17.28 178.00 150.00   50
  2  ω    -49.00  15.00   1.00   25.36    --   17.28 -37.00-150.00   64
  3  ω    -48.00  35.00   1.00   25.36    --   17.28 -37.00 -90.00   83
;
_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      0.0581706000
_diffrn_orient_matrix_UB_12      0.0173915000
_diffrn_orient_matrix_UB_13      0.0100758000
_diffrn_orient_matrix_UB_21      -0.0285799000
_diffrn_orient_matrix_UB_22      0.0180149000
_diffrn_orient_matrix_UB_23      0.0315279000
_diffrn_orient_matrix_UB_31      0.0269676000
_diffrn_orient_matrix_UB_32      -0.0183963000
_diffrn_orient_matrix_UB_33      0.0403195000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1204
_reflns_number_total             5424
_reflns_odcompleteness_completeness 98.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         0.301
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3834
_refine_ls_R_factor_gt           0.0942
_refine_ls_restrained_S_all      0.897
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1901
_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. Others
 Sof(H3BC)=Sof(H3BD)=Sof(H5BC)=Sof(H5BD)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=1-FVAR(1)
 Sof(H3AA)=Sof(H3AB)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H5AA)=Sof(H5AB)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C11(H11), C21(H21)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3AA,H3AB), C3(H3BC,H3BD), C4(H4A,H4B), C5(H5AA,H5AB),
 C5(H5BC,H5BD), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C23(H23A,
 H23B), C12(H12A,H12B), C4A(H4AA,H4AB)
3.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C27(H27)
3.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C7(H7A,H7B,H7C), C22(H22A,H22B,
 H22C), C30(H30A,H30B,H30C), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C)
;
_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 0.9457(3) 0.22974(12) 0.5989(2) 0.0989(11) Uani 1 1 d . . . . .
Cl2 Cl 0.7043(3) 0.23650(12) 0.43254(18) 0.1028(12) Uani 1 1 d . . . . .
N2 N 0.6076(7) 0.2741(3) 0.6698(5) 0.040(2) Uani 1 1 d . . . . .
N1 N 0.6955(8) 0.1907(3) 0.6170(5) 0.050(2) Uani 1 1 d . . . . .
C00D C 0.3260(10) 0.1255(4) 0.7179(8) 0.055(3) Uani 1 1 d . . . . .
C11 C 0.7170(12) 0.1258(4) 0.6087(8) 0.069(3) Uani 1 1 d . . . . .
H11 H 0.639352 0.113780 0.633897 0.083 Uiso 1 1 calc R U . . .
C2 C 0.6803(14) 0.0994(5) 0.5209(8) 0.154(7) Uani 1 1 d . . . . .
H2A H 0.726896 0.118351 0.475701 0.184 Uiso 1 1 calc R U . . .
H2B H 0.586621 0.106823 0.496810 0.184 Uiso 1 1 calc R U . . .
C3 C 0.7024(12) 0.0344(5) 0.5155(8) 0.090(4) Uani 1 1 d . . . . .
H3AA H 0.709391 0.023914 0.449262 0.107 Uiso 0.70(5) 1 calc R U P A 1
H3AB H 0.627213 0.013698 0.530686 0.107 Uiso 0.70(5) 1 calc R U P A 1
H3BC H 0.768250 0.028849 0.475910 0.107 Uiso 0.30(5) 1 calc R U P A 2
H3BD H 0.620585 0.017686 0.478743 0.107 Uiso 0.30(5) 1 calc R U P A 2
C4 C 0.830(5) 0.0155(14) 0.5885(17) 0.103(14) Uani 0.70(5) 1 d . . P A 1
H4A H 0.832588 -0.026934 0.591399 0.124 Uiso 0.70(5) 1 calc R U P A 1
H4B H 0.905691 0.028549 0.563390 0.124 Uiso 0.70(5) 1 calc R U P A 1
C5 C 0.8415(12) 0.0374(5) 0.6847(8) 0.084(4) Uani 1 1 d . . . . .
H5AA H 0.930200 0.029182 0.721690 0.101 Uiso 0.70(5) 1 calc R U P A 1
H5AB H 0.780076 0.016365 0.716049 0.101 Uiso 0.70(5) 1 calc R U P A 1
H5BC H 0.847502 0.021538 0.750194 0.101 Uiso 0.30(5) 1 calc R U P A 2
H5BD H 0.928886 0.033603 0.670147 0.101 Uiso 0.30(5) 1 calc R U P A 2
C6 C 0.8156(10) 0.1027(5) 0.6915(7) 0.074(4) Uani 1 1 d . . . . .
H6A H 0.785743 0.110276 0.751920 0.088 Uiso 1 1 calc R U . . .
H6B H 0.898106 0.123627 0.695122 0.088 Uiso 1 1 calc R U . . .
C21 C 0.5176(9) 0.3038(4) 0.7230(7) 0.042(3) Uani 1 1 d . . . . .
H21 H 0.476976 0.272940 0.755857 0.051 Uiso 1 1 calc R U . . .
C8 C 0.4065(9) 0.3342(4) 0.6547(6) 0.063(3) Uani 1 1 d . . . . .
H8A H 0.361750 0.306822 0.605379 0.075 Uiso 1 1 calc R U . . .
H8B H 0.441399 0.365942 0.621296 0.075 Uiso 1 1 calc R U . . .
C9 C 0.3087(9) 0.3584(5) 0.7131(7) 0.074(4) Uani 1 1 d . . . . .
H9A H 0.240351 0.380528 0.669463 0.089 Uiso 1 1 calc R U . . .
H9B H 0.266441 0.326144 0.739916 0.089 Uiso 1 1 calc R U . . .
C10 C 0.3761(12) 0.3972(5) 0.7951(8) 0.082(4) Uani 1 1 d . . . . .
H10A H 0.312165 0.409562 0.832943 0.099 Uiso 1 1 calc R U . . .
H10B H 0.408253 0.431923 0.767486 0.099 Uiso 1 1 calc R U . . .
C23 C 0.4911(10) 0.3673(4) 0.8631(7) 0.071(4) Uani 1 1 d . . . . .
H23A H 0.458762 0.335269 0.897415 0.086 Uiso 1 1 calc R U . . .
H23B H 0.536130 0.395037 0.911676 0.086 Uiso 1 1 calc R U . . .
C12 C 0.5872(9) 0.3440(4) 0.8023(6) 0.065(3) Uani 1 1 d . . . . .
H12A H 0.625231 0.376511 0.772984 0.078 Uiso 1 1 calc R U . . .
H12B H 0.658649 0.323005 0.844880 0.078 Uiso 1 1 calc R U . . .
C41 C 0.7337(10) 0.3652(4) 0.6105(6) 0.037(3) Uani 1 1 d . . . . .
C14 C 0.8420(10) 0.3882(5) 0.6790(7) 0.045(3) Uani 1 1 d . . . . .
C15 C 0.8816(11) 0.4461(5) 0.6706(8) 0.062(3) Uani 1 1 d . . . . .
C16 C 0.8163(11) 0.4799(4) 0.5940(8) 0.058(3) Uani 1 1 d . . . . .
H16 H 0.844141 0.518321 0.589422 0.070 Uiso 1 1 calc R U . . .
C17 C 0.7094(11) 0.4593(5) 0.5223(8) 0.053(3) Uani 1 1 d . . . . .
C18 C 0.6718(10) 0.4001(5) 0.5308(7) 0.050(3) Uani 1 1 d . . . . .
C19 C 0.5592(8) 0.3755(4) 0.4530(6) 0.058(3) Uani 1 1 d . . . . .
H19A H 0.543659 0.335438 0.468342 0.087 Uiso 1 1 calc R U . . .
H19B H 0.582453 0.377461 0.389843 0.087 Uiso 1 1 calc R U . . .
H19C H 0.480474 0.398044 0.451820 0.087 Uiso 1 1 calc R U . . .
C20 C 0.6456(9) 0.4966(4) 0.4362(6) 0.076(4) Uani 1 1 d . . . . .
H20A H 0.655806 0.478086 0.376238 0.115 Uiso 1 1 calc R U . . .
H20B H 0.687161 0.534414 0.441480 0.115 Uiso 1 1 calc R U . . .
H20C H 0.553154 0.501065 0.435809 0.115 Uiso 1 1 calc R U . . .
C7 C 1.0008(10) 0.4724(4) 0.7441(7) 0.092(4) Uani 1 1 d . . . . .
H7A H 0.989778 0.465814 0.810032 0.138 Uiso 1 1 calc R U . . .
H7B H 1.005825 0.513687 0.732578 0.138 Uiso 1 1 calc R U . . .
H7C H 1.080894 0.453827 0.735218 0.138 Uiso 1 1 calc R U . . .
C22 C 0.9135(8) 0.3501(4) 0.7624(6) 0.073(3) Uani 1 1 d . . . . .
H22A H 0.889477 0.361888 0.822562 0.110 Uiso 1 1 calc R U . . .
H22B H 1.007362 0.354326 0.768789 0.110 Uiso 1 1 calc R U . . .
H22C H 0.889094 0.309869 0.748912 0.110 Uiso 1 1 calc R U . . .
C1 C 0.6142(9) 0.2128(4) 0.6684(6) 0.043(3) Uani 1 1 d . . . . .
C31 C 0.5282(10) 0.1780(4) 0.7217(8) 0.042(3) Uani 1 1 d . . . . .
C25 C 0.5694(10) 0.1681(4) 0.8208(7) 0.050(3) Uani 1 1 d . . . . .
C26 C 0.4848(11) 0.1378(4) 0.8692(7) 0.050(3) Uani 1 1 d . . . . .
C27 C 0.3682(11) 0.1171(4) 0.8167(8) 0.055(3) Uani 1 1 d . . . . .
H27 H 0.314022 0.096029 0.849795 0.066 Uiso 1 1 calc R U . . .
C29 C 0.4070(10) 0.1571(4) 0.6661(7) 0.049(3) Uani 1 1 d . . . . .
C30 C 0.3606(8) 0.1697(4) 0.5587(6) 0.065(3) Uani 1 1 d . . . . .
H30A H 0.423320 0.194723 0.536914 0.097 Uiso 1 1 calc R U . . .
H30B H 0.276003 0.188743 0.547868 0.097 Uiso 1 1 calc R U . . .
H30C H 0.352794 0.133572 0.522508 0.097 Uiso 1 1 calc R U . . .
C24 C 0.1958(9) 0.1008(4) 0.6630(7) 0.082(4) Uani 1 1 d . . . . .
H24A H 0.162044 0.124742 0.606582 0.123 Uiso 1 1 calc R U . . .
H24B H 0.133646 0.100352 0.705442 0.123 Uiso 1 1 calc R U . . .
H24C H 0.209004 0.061557 0.642047 0.123 Uiso 1 1 calc R U . . .
C32 C 0.5276(9) 0.1279(4) 0.9799(6) 0.077(4) Uani 1 1 d . . . . .
H32A H 0.618713 0.115947 0.995579 0.116 Uiso 1 1 calc R U . . .
H32B H 0.473646 0.097904 0.999773 0.116 Uiso 1 1 calc R U . . .
H32C H 0.517451 0.163652 1.013883 0.116 Uiso 1 1 calc R U . . .
C33 C 0.6993(9) 0.1920(4) 0.8771(6) 0.068(3) Uani 1 1 d . . . . .
H33A H 0.756968 0.160108 0.902584 0.103 Uiso 1 1 calc R U . . .
H33B H 0.684009 0.215785 0.930518 0.103 Uiso 1 1 calc R U . . .
H33C H 0.739660 0.215324 0.834040 0.103 Uiso 1 1 calc R U . . .
B1 B 0.7660(12) 0.2410(5) 0.5686(8) 0.063(4) Uani 1 1 d . . . . .
B2 B 0.7023(10) 0.2986(5) 0.6156(7) 0.041(3) Uani 1 1 d . . . . .
C4A C 0.747(6) -0.005(2) 0.612(4) 0.061(16) Uani 0.30(5) 1 d . . P A 2
H4AA H 0.671577 -0.016516 0.638154 0.073 Uiso 0.30(5) 1 calc R U P A 2
H4AB H 0.794076 -0.039503 0.597623 0.073 Uiso 0.30(5) 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 1.834(11) . ?
Cl2 B1 1.869(10) . ?
N2 C21 1.470(9) . ?
N2 C1 1.401(9) . ?
N2 B2 1.466(11) . ?
N1 C11 1.505(10) . ?
N1 C1 1.314(9) . ?
N1 B1 1.584(11) . ?
C00D C27 1.365(11) . ?
C00D C29 1.413(11) . ?
C00D C24 1.509(11) . ?
C11 H11 0.9800 . ?
C11 C2 1.344(11) . ?
C11 C6 1.466(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.506(11) . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C3 C4 1.55(3) . ?
C3 C4A 1.59(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.41(2) . ?
C5 H5AA 0.9700 . ?
C5 H5AB 0.9700 . ?
C5 H5BC 0.9700 . ?
C5 H5BD 0.9700 . ?
C5 C6 1.519(11) . ?
C5 C4A 1.58(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C21 H21 0.9800 . ?
C21 C8 1.498(10) . ?
C21 C12 1.497(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.529(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.494(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C23 1.516(11) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C12 1.530(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C41 C14 1.410(11) . ?
C41 C18 1.405(11) . ?
C41 B2 1.559(13) . ?
C14 C15 1.396(12) . ?
C14 C22 1.513(11) . ?
C15 C16 1.371(12) . ?
C15 C7 1.547(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.404(12) . ?
C17 C18 1.417(11) . ?
C17 C20 1.504(11) . ?
C18 C19 1.520(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C1 C31 1.498(11) . ?
C31 C25 1.374(11) . ?
C31 C29 1.409(11) . ?
C25 C26 1.394(11) . ?
C25 C33 1.507(10) . ?
C26 C27 1.356(11) . ?
C26 C32 1.527(11) . ?
C27 H27 0.9300 . ?
C29 C30 1.498(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
B1 B2 1.664(14) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 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 N2 C21 120.3(8) . . ?
C1 N2 B2 109.6(8) . . ?
B2 N2 C21 130.1(8) . . ?
C11 N1 B1 126.3(8) . . ?
C1 N1 C11 122.7(8) . . ?
C1 N1 B1 111.0(8) . . ?
C27 C00D C29 119.1(10) . . ?
C27 C00D C24 121.3(10) . . ?
C29 C00D C24 119.6(10) . . ?
N1 C11 H11 96.0 . . ?
C2 C11 N1 119.5(10) . . ?
C2 C11 H11 96.0 . . ?
C2 C11 C6 124.7(10) . . ?
C6 C11 N1 112.6(9) . . ?
C6 C11 H11 96.0 . . ?
C11 C2 H2A 107.8 . . ?
C11 C2 H2B 107.8 . . ?
C11 C2 C3 118.0(10) . . ?
H2A C2 H2B 107.1 . . ?
C3 C2 H2A 107.8 . . ?
C3 C2 H2B 107.8 . . ?
C2 C3 H3AA 109.4 . . ?
C2 C3 H3AB 109.4 . . ?
C2 C3 H3BC 106.8 . . ?
C2 C3 H3BD 106.8 . . ?
C2 C3 C4 111.1(15) . . ?
C2 C3 C4A 122.2(18) . . ?
H3AA C3 H3AB 108.0 . . ?
H3BC C3 H3BD 106.6 . . ?
C4 C3 H3AA 109.4 . . ?
C4 C3 H3AB 109.4 . . ?
C4A C3 H3BC 106.8 . . ?
C4A C3 H3BD 106.8 . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 C3 115(2) . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
C4 C5 H5AA 108.5 . . ?
C4 C5 H5AB 108.5 . . ?
C4 C5 C6 115.2(14) . . ?
H5AA C5 H5AB 107.5 . . ?
H5BC C5 H5BD 106.6 . . ?
C6 C5 H5AA 108.5 . . ?
C6 C5 H5AB 108.5 . . ?
C6 C5 H5BC 106.6 . . ?
C6 C5 H5BD 106.6 . . ?
C6 C5 C4A 122.9(18) . . ?
C4A C5 H5BC 106.6 . . ?
C4A C5 H5BD 106.6 . . ?
C11 C6 C5 114.0(9) . . ?
C11 C6 H6A 108.7 . . ?
C11 C6 H6B 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N2 C21 H21 106.4 . . ?
N2 C21 C8 112.0(7) . . ?
N2 C21 C12 113.4(7) . . ?
C8 C21 H21 106.4 . . ?
C12 C21 H21 106.4 . . ?
C12 C21 C8 111.6(8) . . ?
C21 C8 H8A 109.8 . . ?
C21 C8 H8B 109.8 . . ?
C21 C8 C9 109.5(7) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.4(8) . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C9 C10 C23 112.9(9) . . ?
H10A C10 H10B 107.8 . . ?
C23 C10 H10A 109.0 . . ?
C23 C10 H10B 109.0 . . ?
C10 C23 H23A 109.9 . . ?
C10 C23 H23B 109.9 . . ?
C10 C23 C12 109.0(8) . . ?
H23A C23 H23B 108.3 . . ?
C12 C23 H23A 109.9 . . ?
C12 C23 H23B 109.9 . . ?
C21 C12 C23 110.7(8) . . ?
C21 C12 H12A 109.5 . . ?
C21 C12 H12B 109.5 . . ?
C23 C12 H12A 109.5 . . ?
C23 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C41 B2 118.4(9) . . ?
C18 C41 C14 119.1(9) . . ?
C18 C41 B2 121.7(9) . . ?
C41 C14 C22 119.7(9) . . ?
C15 C14 C41 120.0(10) . . ?
C15 C14 C22 120.3(10) . . ?
C14 C15 C7 121.2(11) . . ?
C16 C15 C14 119.5(11) . . ?
C16 C15 C7 119.3(11) . . ?
C15 C16 H16 118.3 . . ?
C15 C16 C17 123.3(11) . . ?
C17 C16 H16 118.3 . . ?
C16 C17 C18 116.6(10) . . ?
C16 C17 C20 121.7(11) . . ?
C18 C17 C20 121.6(11) . . ?
C41 C18 C17 121.3(10) . . ?
C41 C18 C19 120.3(9) . . ?
C17 C18 C19 118.4(10) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C7 H7A 109.5 . . ?
C15 C7 H7B 109.5 . . ?
C15 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C1 C31 119.1(8) . . ?
N1 C1 N2 115.4(8) . . ?
N1 C1 C31 125.5(9) . . ?
C25 C31 C1 119.5(9) . . ?
C25 C31 C29 123.1(9) . . ?
C29 C31 C1 117.3(9) . . ?
C31 C25 C26 118.2(9) . . ?
C31 C25 C33 121.1(9) . . ?
C26 C25 C33 120.6(10) . . ?
C25 C26 C32 118.8(10) . . ?
C27 C26 C25 119.3(10) . . ?
C27 C26 C32 121.9(9) . . ?
C00D C27 H27 118.2 . . ?
C26 C27 C00D 123.6(10) . . ?
C26 C27 H27 118.2 . . ?
C00D C29 C30 120.4(10) . . ?
C31 C29 C00D 116.6(9) . . ?
C31 C29 C30 122.9(9) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C00D C24 H24A 109.5 . . ?
C00D C24 H24B 109.5 . . ?
C00D C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 H33A 109.5 . . ?
C25 C33 H33B 109.5 . . ?
C25 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Cl1 B1 Cl2 109.7(5) . . ?
N1 B1 Cl1 109.6(7) . . ?
N1 B1 Cl2 107.5(7) . . ?
N1 B1 B2 98.6(7) . . ?
B2 B1 Cl1 119.1(8) . . ?
B2 B1 Cl2 111.3(7) . . ?
N2 B2 C41 124.3(9) . . ?
N2 B2 B1 105.2(9) . . ?
C41 B2 B1 130.4(9) . . ?
C3 C4A H4AA 111.1 . . ?
C3 C4A H4AB 111.1 . . ?
C5 C4A C3 103(3) . . ?
C5 C4A H4AA 111.1 . . ?
C5 C4A H4AB 111.1 . . ?
H4AA C4A H4AB 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 B1 B2 N2 -122.6(8) . . . . ?
Cl1 B1 B2 C41 55.4(13) . . . . ?
Cl2 B1 B2 N2 108.3(7) . . . . ?
Cl2 B1 B2 C41 -73.8(12) . . . . ?
N2 C21 C8 C9 173.9(8) . . . . ?
N2 C21 C12 C23 -172.8(7) . . . . ?
N2 C1 C31 C25 -83.8(11) . . . . ?
N2 C1 C31 C29 96.1(11) . . . . ?
N1 C11 C2 C3 -179.6(11) . . . . ?
N1 C11 C6 C5 -179.0(9) . . . . ?
N1 C1 C31 C25 98.0(11) . . . . ?
N1 C1 C31 C29 -82.1(12) . . . . ?
N1 B1 B2 N2 -4.4(9) . . . . ?
N1 B1 B2 C41 173.5(9) . . . . ?
C11 N1 C1 N2 178.9(8) . . . . ?
C11 N1 C1 C31 -2.8(15) . . . . ?
C11 N1 B1 Cl1 -51.0(11) . . . . ?
C11 N1 B1 Cl2 68.2(11) . . . . ?
C11 N1 B1 B2 -176.2(9) . . . . ?
C11 C2 C3 C4 -34(3) . . . . ?
C11 C2 C3 C4A 9(4) . . . . ?
C2 C11 C6 C5 -19.5(18) . . . . ?
C2 C3 C4 C5 48(4) . . . . ?
C2 C3 C4A C5 -35(5) . . . . ?
C3 C4 C5 C6 -48(5) . . . . ?
C4 C5 C6 C11 32(3) . . . . ?
C6 C11 C2 C3 22(2) . . . . ?
C6 C5 C4A C3 38(5) . . . . ?
C21 N2 C1 N1 178.5(7) . . . . ?
C21 N2 C1 C31 0.1(13) . . . . ?
C21 N2 B2 C41 4.8(14) . . . . ?
C21 N2 B2 B1 -177.2(8) . . . . ?
C21 C8 C9 C10 54.9(11) . . . . ?
C8 C21 C12 C23 59.5(10) . . . . ?
C8 C9 C10 C23 -55.0(11) . . . . ?
C9 C10 C23 C12 54.8(11) . . . . ?
C10 C23 C12 C21 -56.2(11) . . . . ?
C12 C21 C8 C9 -57.7(10) . . . . ?
C41 C14 C15 C16 -1.5(14) . . . . ?
C41 C14 C15 C7 -179.4(8) . . . . ?
C14 C41 C18 C17 -4.9(13) . . . . ?
C14 C41 C18 C19 176.9(7) . . . . ?
C14 C41 B2 N2 93.8(11) . . . . ?
C14 C41 B2 B1 -83.8(12) . . . . ?
C14 C15 C16 C17 0.3(15) . . . . ?
C15 C16 C17 C18 -1.3(14) . . . . ?
C15 C16 C17 C20 -176.3(9) . . . . ?
C16 C17 C18 C41 3.6(13) . . . . ?
C16 C17 C18 C19 -178.2(7) . . . . ?
C18 C41 C14 C15 3.8(13) . . . . ?
C18 C41 C14 C22 -177.2(8) . . . . ?
C18 C41 B2 N2 -96.8(10) . . . . ?
C18 C41 B2 B1 85.6(13) . . . . ?
C20 C17 C18 C41 178.7(8) . . . . ?
C20 C17 C18 C19 -3.2(12) . . . . ?
C7 C15 C16 C17 178.2(8) . . . . ?
C22 C14 C15 C16 179.5(8) . . . . ?
C22 C14 C15 C7 1.6(14) . . . . ?
C1 N2 C21 C8 -111.8(9) . . . . ?
C1 N2 C21 C12 120.7(9) . . . . ?
C1 N2 B2 C41 -173.4(8) . . . . ?
C1 N2 B2 B1 4.7(10) . . . . ?
C1 N1 C11 C2 115.1(12) . . . . ?
C1 N1 C11 C6 -84.2(12) . . . . ?
C1 N1 B1 Cl1 128.0(7) . . . . ?
C1 N1 B1 Cl2 -112.8(7) . . . . ?
C1 N1 B1 B2 2.9(10) . . . . ?
C1 C31 C25 C26 177.3(8) . . . . ?
C1 C31 C25 C33 0.5(13) . . . . ?
C1 C31 C29 C00D -178.8(8) . . . . ?
C1 C31 C29 C30 -1.8(13) . . . . ?
C31 C25 C26 C27 2.8(14) . . . . ?
C31 C25 C26 C32 -178.3(8) . . . . ?
C25 C31 C29 C00D 1.1(14) . . . . ?
C25 C31 C29 C30 178.0(8) . . . . ?
C25 C26 C27 C00D -1.7(15) . . . . ?
C27 C00D C29 C31 0.1(13) . . . . ?
C27 C00D C29 C30 -176.9(8) . . . . ?
C29 C00D C27 C26 0.2(15) . . . . ?
C29 C31 C25 C26 -2.5(14) . . . . ?
C29 C31 C25 C33 -179.3(9) . . . . ?
C24 C00D C27 C26 179.3(9) . . . . ?
C24 C00D C29 C31 -178.9(8) . . . . ?
C24 C00D C29 C30 4.0(13) . . . . ?
C32 C26 C27 C00D 179.4(8) . . . . ?
C33 C25 C26 C27 179.6(9) . . . . ?
C33 C25 C26 C32 -1.5(13) . . . . ?
B1 N1 C11 C2 -65.9(16) . . . . ?
B1 N1 C11 C6 94.8(11) . . . . ?
B1 N1 C1 N2 -0.2(12) . . . . ?
B1 N1 C1 C31 178.1(9) . . . . ?
B2 N2 C21 C8 70.2(11) . . . . ?
B2 N2 C21 C12 -57.3(12) . . . . ?
B2 N2 C1 N1 -3.1(12) . . . . ?
B2 N2 C1 C31 178.5(8) . . . . ?
B2 C41 C14 C15 173.5(8) . . . . ?
B2 C41 C14 C22 -7.5(12) . . . . ?
B2 C41 C18 C17 -174.3(8) . . . . ?
B2 C41 C18 C19 7.6(12) . . . . ?
C4A C5 C6 C11 -15(4) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.055
_oxdiff_exptl_absorpt_empirical_full_min 0.954
