# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1121
_database_code_depnum_ccdc_archive 'CCDC 2297702'
loop_
_audit_author_name
_audit_author_address
'Akihito Akihito Konishi'
;OsakaUniversity
Japan
;
_audit_update_record             
;
2023-09-27 deposited with the CCDC.	2024-04-04 downloaded from the CCDC.
;
_audit_creation_date             2022-04-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H28 B Br2 N O6, C H Cl3'
_chemical_formula_sum            'C49 H29 B Br2 Cl3 N O6'
_chemical_formula_weight         1004.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H30 O B Br Cl'
_chemical_oxdiff_usercomment     CHCl3/hexane
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'
Br Br -0.6763 1.2805 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.39030(10)
_cell_length_b                   32.0048(2)
_cell_length_c                   10.89300(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.3290(10)
_cell_angle_gamma                90
_cell_volume                     4203.25(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29084
_cell_measurement_temperature    190
_cell_measurement_theta_max      74.3070
_cell_measurement_theta_min      3.6450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.642
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent intense colourless'
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 13 4 0.0223
-5 -4 -4 0.0079
5 -14 -4 0.0448
7 0 3 0.0514
-1 -6 7 0.0211
0 -20 -2 0.0119
0 -1 -7 0.0334
1 21 -1 0.0499

_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.066
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
-5.5999 13.0901 3.5001 0.1760 0.7326 0.6575
-5.1396 -4.3635 -4.0524 0.1630 0.6814 -0.7136
4.6704 -13.7877 -4.1924 -0.1466 -0.6094 -0.7792
6.6083 -0.3150 2.5821 -0.2091 -0.8728 0.4410
-0.6209 -5.5785 6.7318 -0.7923 -0.0624 0.6070
-0.4147 -20.0296 -1.7089 -0.6159 -0.0488 -0.7863
0.4605 -1.0181 -6.9559 0.5603 0.0441 -0.8271
0.6002 20.6356 -0.7062 0.8470 0.0670 0.5274

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            54661
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.276
_diffrn_reflns_theta_min         3.666
_diffrn_ambient_temperature      190
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_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    -60.00 -12.00   0.50    0.79    --  -42.93  71.00-105.00   96
  2  ω    -76.00 -34.00   0.50    3.67    -- -106.00  77.00-180.00   84
  3  ω    -61.00 -32.00   0.50    3.67    -- -106.00  77.00-120.00   58
  4  ω    -53.00 -28.00   0.50    3.67    -- -106.00  19.00-150.00   50
  5  ω    -88.00 -51.00   0.50    3.67    -- -106.00  37.00-120.00   74
  6  ω    -87.00 -37.00   0.50    3.67    -- -106.00   0.00 -90.00  100
  7  ω   -106.00 -81.00   0.50    3.67    -- -106.00  71.00-105.00   50
  8  ω   -110.00 -84.00   0.50    3.67    -- -106.00  80.00-115.13   52
  9  ω   -126.00-100.00   0.50    3.67    -- -106.00  77.00-180.00   52
 10  ω   -135.00 -79.00   0.50    3.67    -- -106.00  77.00-120.00  112
 11  ω   -116.00 -51.00   0.50    3.67    -- -106.00 125.00 -90.00  130
 12  ω    -68.00 -43.00   0.50    3.67    -- -106.00 125.00 -30.00   50
 13  ω    -94.00 -36.00   0.50    3.67    -- -106.00  77.00  60.00  116
 14  ω    -95.00 -69.00   0.50    3.67    -- -106.00  57.00  30.00   52
 15  ω   -121.00 -85.00   0.50    3.67    -- -106.00 -19.00  90.00   72
 16  ω   -106.00 -79.00   0.50    3.67    -- -106.00 -77.00 150.00   54
 17  ω   -103.00 -78.00   0.50    3.67    -- -106.00 -77.00 120.00   50
 18  ω   -102.00 -71.00   0.50    3.67    -- -106.00-125.00 120.00   62
 19  ω   -117.00 -86.00   0.50    3.67    -- -106.00 -96.00  28.76   62
 20  ω   -124.00 -94.00   0.50    3.67    -- -106.00 -57.00 -60.00   60
 21  ω   -119.00 -89.00   0.50    3.67    -- -106.00 -67.00 -85.80   60
 22  ω   -124.00 -91.00   0.50    3.67    -- -106.00 -77.00-150.00   66
 23  ω   -115.00 -71.00   0.50    0.79    --  -42.93-125.00-150.00   88
 24  ω   -149.00-123.00   0.50    3.67    -- -106.00 -19.00   0.00   52
 25  ω   -166.00-140.00   0.50    3.67    -- -106.00 -57.00 -60.00   52
 26  ω   -151.00-125.00   0.50    3.67    -- -106.00 -67.00 -85.80   52
 27  ω   -174.00 -68.00   0.50    3.67    -- -106.00  -9.00 -57.84  212
 28  ω   -135.00 -39.00   0.50    3.67    -- -106.00  77.00  30.00  192
 29  ω   -119.00 -42.00   0.50    3.67    -- -106.00  77.00 -30.00  154
 30  ω   -124.00 -45.00   0.50    3.67    -- -106.00  60.00 -59.10  158
 31  ω   -100.00 -16.00   0.50    0.79    --  -42.93 -71.00 124.00  168
 32  ω     59.00  96.00   0.50    0.79    --   42.93  71.00-105.00   74
 33  ω     76.00 101.00   0.50    3.67    --   76.50  71.00-105.00   50
 34  ω     22.00 117.00   0.50    0.79    --   42.93  57.00-150.00  190
 35  ω     15.00  43.00   0.50    0.79    --   42.93 -71.00 124.00   56
 36  ω     18.00  43.00   0.50    3.67    --   76.50 -71.00 124.00   50
 37  ω     73.00 111.00   0.50    0.79    --   42.93 125.00 120.00   76
 38  ω   -117.00 -91.00   0.50    3.67    -- -106.00 -19.00 150.00   52
 39  ω   -123.00 -92.00   0.50    3.67    -- -106.00 -71.00 124.00   62
 40  ω   -120.00 -95.00   0.50    3.67    -- -106.00 -57.00 120.00   50
 41  ω   -146.00-121.00   0.50    3.67    -- -106.00-125.00 120.00   50
 42  ω   -134.00-108.00   0.50    3.67    -- -106.00-125.00  90.00   52
 43  ω   -139.00-113.00   0.50    3.67    -- -106.00-125.00  30.00   52
 44  ω   -166.00-135.00   0.50    3.67    -- -106.00 -96.00  28.76   62
 45  ω   -158.00-122.00   0.50    3.67    -- -106.00 -77.00 150.00   72
 46  ω   -171.00-113.00   0.50    3.67    -- -106.00 -37.00 150.00  116
 47  ω   -175.00-150.00   0.50    3.67    -- -106.00 -19.00 150.00   50
 48  ω   -120.00 -80.00   0.50    3.67    -- -106.00  37.00 -60.00   80
 49  ω   -163.00-138.00   0.50    3.67    -- -106.00   0.00 -90.00   50
 50  ω   -176.00-122.00   0.50    3.67    -- -106.00 -99.00 -90.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0037212000
_diffrn_orient_matrix_UB_12      0.0379967000
_diffrn_orient_matrix_UB_13      -0.0858595000
_diffrn_orient_matrix_UB_21      -0.1256851000
_diffrn_orient_matrix_UB_22      0.0063680000
_diffrn_orient_matrix_UB_23      -0.0155909000
_diffrn_orient_matrix_UB_31      0.0227083000
_diffrn_orient_matrix_UB_32      0.0288751000
_diffrn_orient_matrix_UB_33      0.1161890000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7796
_reflns_number_total             8499
_reflns_odcompleteness_completeness 98.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.053
_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)+(0.0525P)²+1.6670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0939
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(Br1)=Sof(Br2)=1-FVAR(1)
 Sof(Br01)=Sof(Br02)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C1(H1), C49(H49)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C21(H21), C44(H44), C5(H5), C48(H48), C19(H19), C6(H6), C13(H13),
 C46(H46), C17(H17), C29(H29), C18(H18), C11(H11), C37(H37), C12(H12), C26(H26),
  C23(H23), C24(H24), C42(H42), C25(H25), C34(H34), C41(H41), C31(H31),
 C40(H40), C39(H39), C33(H33), C32(H32)
;
_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
Br01 Br 0.4559(3) 0.66979(12) 0.4857(5) 0.0485(5) Uani 0.533(18) 1 d . . P A 1
Br02 Br 0.2669(2) 0.51904(9) 0.6101(4) 0.0485(4) Uani 0.533(18) 1 d . . P A 1
Cl2 Cl 0.62758(5) 0.56822(2) 0.51680(6) 0.05775(15) Uani 1 1 d . . . . .
Cl1 Cl 0.60456(5) 0.59917(2) 0.75878(6) 0.06297(17) Uani 1 1 d . . . . .
Cl3 Cl 0.81797(5) 0.57263(3) 0.72515(8) 0.0731(2) Uani 1 1 d . . . . .
O1 O 0.08676(9) 0.71022(3) 0.60543(9) 0.0213(2) Uani 1 1 d . . . . .
O3 O -0.01604(9) 0.64487(3) 0.59862(9) 0.0220(2) Uani 1 1 d . . . . .
O2 O 0.10615(9) 0.66709(3) 0.79404(10) 0.0225(2) Uani 1 1 d . . . . .
O4 O 0.32286(10) 0.80486(4) 0.65330(10) 0.0292(2) Uani 1 1 d . . . . .
O6 O -0.20432(11) 0.59751(4) 0.25490(11) 0.0337(3) Uani 1 1 d . . . . .
O5 O 0.16672(11) 0.58662(4) 1.10881(11) 0.0346(3) Uani 1 1 d . . . . .
N1 N 0.18346(10) 0.64309(4) 0.62115(11) 0.0214(2) Uani 1 1 d . . . . .
C20 C 0.23136(13) 0.78039(5) 0.59970(14) 0.0228(3) Uani 1 1 d . . . . .
C15 C -0.11364(12) 0.66292(5) 0.54193(14) 0.0222(3) Uani 1 1 d . . . . .
C3 C 0.07275(12) 0.74560(5) 0.66994(13) 0.0213(3) Uani 1 1 d . . . . .
C4 C 0.14566(13) 0.77955(5) 0.67223(13) 0.0233(3) Uani 1 1 d . . . . .
C9 C 0.02641(13) 0.66059(5) 0.85957(14) 0.0236(3) Uani 1 1 d . . . . .
C8 C -0.07475(13) 0.68191(5) 0.82918(14) 0.0254(3) Uani 1 1 d . . . . .
C7 C -0.02238(14) 0.78412(5) 0.80320(14) 0.0268(3) Uani 1 1 d . . . . .
H7 H -0.080184 0.786012 0.847055 0.032 Uiso 1 1 calc R . . . .
C21 C 0.23957(13) 0.76539(5) 0.48629(14) 0.0243(3) Uani 1 1 d . . . . .
H21 H 0.187594 0.747859 0.432122 0.029 Uiso 1 1 calc R . . . .
C16 C -0.17583(13) 0.64510(5) 0.42877(14) 0.0252(3) Uani 1 1 d . . . . .
C36 C -0.14086(13) 0.60704(5) 0.37426(14) 0.0264(3) Uani 1 1 d . . . . .
C14 C -0.15434(13) 0.69813(5) 0.59409(14) 0.0245(3) Uani 1 1 d . . . . .
C44 C 0.26064(13) 0.66248(5) 0.57425(15) 0.0265(3) Uani 1 1 d . . . . .
H44 H 0.258467 0.692006 0.564999 0.032 Uiso 1 1 calc R . . . .
C5 C 0.13440(14) 0.81483(5) 0.74510(14) 0.0274(3) Uani 1 1 d . . . . .
H5 H 0.184354 0.837570 0.749056 0.033 Uiso 1 1 calc R . . . .
C1 C -0.10279(13) 0.71508(5) 0.72594(14) 0.0246(3) Uani 1 1 d . . . . .
H1 H -0.165315 0.730806 0.748311 0.030 Uiso 1 1 calc R . . . .
C2 C -0.01400(13) 0.74844(5) 0.73240(13) 0.0234(3) Uani 1 1 d . . . . .
C48 C 0.18683(13) 0.60159(5) 0.63805(15) 0.0252(3) Uani 1 1 d . . . . .
H48 H 0.133588 0.588369 0.675318 0.030 Uiso 1 1 calc R . . . .
C28 C 0.15754(14) 0.61168(5) 1.00203(14) 0.0276(3) Uani 1 1 d . . . . .
C10 C 0.05065(14) 0.63284(5) 0.96312(14) 0.0261(3) Uani 1 1 d . . . . .
C19 C -0.25076(14) 0.71741(6) 0.52601(16) 0.0301(3) Uani 1 1 d . . . . .
H19 H -0.277378 0.741730 0.559436 0.036 Uiso 1 1 calc R . . . .
C22 C 0.34178(13) 0.78097(5) 0.46313(15) 0.0259(3) Uani 1 1 d . . . . .
C6 C 0.05217(15) 0.81691(5) 0.81074(15) 0.0291(3) Uani 1 1 d . . . . .
H6 H 0.046393 0.840690 0.861032 0.035 Uiso 1 1 calc R . . . .
C45 C 0.34394(14) 0.63973(6) 0.53899(17) 0.0313(3) Uani 1 1 d . . . . .
C27 C 0.38940(14) 0.80476(6) 0.56882(15) 0.0290(3) Uani 1 1 d . . . . .
C13 C -0.15251(15) 0.67445(6) 0.90122(16) 0.0326(4) Uani 1 1 d . . . . .
H13 H -0.221540 0.688754 0.881227 0.039 Uiso 1 1 calc R . . . .
C46 C 0.34716(15) 0.59688(6) 0.54965(17) 0.0340(4) Uani 1 1 d . . . . .
H46 H 0.401937 0.580891 0.522501 0.041 Uiso 1 1 calc R . . . .
C17 C -0.27256(14) 0.66541(6) 0.36471(16) 0.0317(4) Uani 1 1 d . . . . .
H17 H -0.314376 0.653916 0.287997 0.038 Uiso 1 1 calc R . . . .
C29 C 0.25291(15) 0.61053(6) 0.96153(16) 0.0325(4) Uani 1 1 d . . . . .
H29 H 0.267558 0.625211 0.891327 0.039 Uiso 1 1 calc R . . . .
C18 C -0.30855(14) 0.70187(6) 0.41072(17) 0.0334(4) Uani 1 1 d . . . . .
H18 H -0.372122 0.716081 0.363872 0.040 Uiso 1 1 calc R . . . .
C47 C 0.26738(14) 0.57794(5) 0.60154(17) 0.0315(3) Uani 1 1 d . . . . .
C11 C -0.03035(15) 0.62610(6) 1.03213(15) 0.0332(4) Uani 1 1 d . . . . .
H11 H -0.015735 0.607144 1.101101 0.040 Uiso 1 1 calc R . . . .
C37 C -0.06016(15) 0.57827(6) 0.41126(16) 0.0321(4) Uani 1 1 d . . . . .
H37 H -0.007091 0.577648 0.489611 0.039 Uiso 1 1 calc R . . . .
C38 C -0.06968(15) 0.54868(6) 0.30954(17) 0.0349(4) Uani 1 1 d . . . . .
C43 C -0.15966(16) 0.56198(6) 0.21748(16) 0.0341(4) Uani 1 1 d . . . . .
C12 C -0.13097(16) 0.64660(7) 1.00131(17) 0.0374(4) Uani 1 1 d . . . . .
H12 H -0.185284 0.641636 1.048541 0.045 Uiso 1 1 calc R . . . .
C30 C 0.32819(16) 0.58292(6) 1.04463(18) 0.0375(4) Uani 1 1 d . . . . .
C35 C 0.27069(17) 0.56967(6) 1.13355(17) 0.0367(4) Uani 1 1 d . . . . .
C26 C 0.48862(16) 0.82614(7) 0.58415(19) 0.0419(4) Uani 1 1 d . . . . .
H26 H 0.518562 0.841985 0.657880 0.050 Uiso 1 1 calc R . . . .
C23 C 0.39739(16) 0.77865(6) 0.36420(18) 0.0351(4) Uani 1 1 d . . . . .
H23 H 0.367350 0.762916 0.290259 0.042 Uiso 1 1 calc R . . . .
C24 C 0.49660(17) 0.79977(7) 0.3771(2) 0.0425(4) Uani 1 1 d . . . . .
H24 H 0.534874 0.798418 0.311050 0.051 Uiso 1 1 calc R . . . .
B1 B 0.08040(14) 0.66942(5) 0.65882(15) 0.0200(3) Uani 1 1 d . . . . .
C42 C -0.1966(2) 0.54209(7) 0.10191(19) 0.0475(5) Uani 1 1 d . . . . .
H42 H -0.258840 0.551891 0.040511 0.057 Uiso 1 1 calc R . . . .
C25 C 0.54202(16) 0.82309(7) 0.4853(2) 0.0459(5) Uani 1 1 d . . . . .
H25 H 0.610620 0.837117 0.491364 0.055 Uiso 1 1 calc R . . . .
C34 C 0.3143(2) 0.54224(7) 1.2308(2) 0.0504(5) Uani 1 1 d . . . . .
H34 H 0.273352 0.533814 1.290378 0.061 Uiso 1 1 calc R . . . .
C49 C 0.69249(18) 0.59560(7) 0.6536(2) 0.0441(4) Uani 1 1 d . . . . .
H49 H 0.708037 0.624603 0.628227 0.053 Uiso 1 1 calc R . . . .
C41 C -0.1373(2) 0.50726(8) 0.0819(2) 0.0571(6) Uani 1 1 d . . . . .
H41 H -0.158840 0.492754 0.003969 0.069 Uiso 1 1 calc R . . . .
C31 C 0.4353(2) 0.56780(9) 1.0523(3) 0.0564(6) Uani 1 1 d . . . . .
H31 H 0.476419 0.576217 0.992985 0.068 Uiso 1 1 calc R . . . .
C40 C -0.0474(2) 0.49286(9) 0.1720(3) 0.0607(7) Uani 1 1 d . . . . .
H40 H -0.009123 0.468613 0.154873 0.073 Uiso 1 1 calc R . . . .
C39 C -0.01185(19) 0.51306(8) 0.2870(2) 0.0512(5) Uani 1 1 d . . . . .
H39 H 0.049904 0.502981 0.348589 0.061 Uiso 1 1 calc R . . . .
C33 C 0.4205(2) 0.52779(8) 1.2367(3) 0.0611(7) Uani 1 1 d . . . . .
H33 H 0.453526 0.509000 1.302075 0.073 Uiso 1 1 calc R . . . .
C32 C 0.4802(2) 0.54009(9) 1.1491(3) 0.0665(7) Uani 1 1 d . . . . .
H32 H 0.552836 0.529399 1.155489 0.080 Uiso 1 1 calc R . . . .
Br1 Br 0.2673(3) 0.52088(12) 0.6359(9) 0.0662(9) Uani 0.467(18) 1 d . . P A 2
Br2 Br 0.4491(4) 0.66695(15) 0.4694(6) 0.0530(7) Uani 0.467(18) 1 d . . 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
Br01 C45 1.886(4) . ?
Br02 C47 1.887(3) . ?
Cl2 C49 1.756(2) . ?
Cl1 C49 1.757(2) . ?
Cl3 C49 1.734(2) . ?
O1 C3 1.3647(18) . ?
O1 B1 1.4390(19) . ?
O3 C15 1.3539(19) . ?
O3 B1 1.4538(19) . ?
O2 C9 1.3616(19) . ?
O2 B1 1.4354(19) . ?
O4 C20 1.3908(19) . ?
O4 C27 1.370(2) . ?
O6 C36 1.3895(19) . ?
O6 C43 1.367(2) . ?
O5 C28 1.3958(19) . ?
O5 C35 1.366(2) . ?
N1 C44 1.336(2) . ?
N1 C48 1.340(2) . ?
N1 B1 1.658(2) . ?
C20 C4 1.463(2) . ?
C20 C21 1.351(2) . ?
C15 C16 1.414(2) . ?
C15 C14 1.407(2) . ?
C3 C4 1.410(2) . ?
C3 C2 1.401(2) . ?
C4 C5 1.406(2) . ?
C9 C8 1.398(2) . ?
C9 C10 1.412(2) . ?
C8 C1 1.527(2) . ?
C8 C13 1.396(2) . ?
C7 C2 1.395(2) . ?
C7 C6 1.388(3) . ?
C21 C22 1.437(2) . ?
C16 C36 1.464(2) . ?
C16 C17 1.400(2) . ?
C36 C37 1.351(3) . ?
C14 C1 1.530(2) . ?
C14 C19 1.396(2) . ?
C44 C45 1.388(2) . ?
C5 C6 1.375(2) . ?
C1 C2 1.523(2) . ?
C48 C47 1.382(2) . ?
C28 C10 1.461(2) . ?
C28 C29 1.354(3) . ?
C10 C11 1.402(2) . ?
C19 C18 1.387(3) . ?
C22 C27 1.393(2) . ?
C22 C23 1.409(2) . ?
C45 C46 1.376(3) . ?
C45 Br2 1.867(4) . ?
C27 C26 1.383(3) . ?
C13 C12 1.386(3) . ?
C46 C47 1.386(3) . ?
C17 C18 1.384(3) . ?
C29 C30 1.443(3) . ?
C47 Br1 1.864(4) . ?
C11 C12 1.380(3) . ?
C37 C38 1.442(2) . ?
C38 C43 1.384(3) . ?
C38 C39 1.398(3) . ?
C43 C42 1.391(3) . ?
C30 C35 1.394(3) . ?
C30 C31 1.396(3) . ?
C35 C34 1.386(3) . ?
C26 C25 1.391(3) . ?
C23 C24 1.381(3) . ?
C24 C25 1.399(3) . ?
C42 C41 1.380(4) . ?
C34 C33 1.382(4) . ?
C41 C40 1.383(4) . ?
C31 C32 1.392(3) . ?
C40 C39 1.388(3) . ?
C33 C32 1.392(4) . ?

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
C3 O1 B1 121.30(11) . . ?
C15 O3 B1 122.01(12) . . ?
C9 O2 B1 121.97(12) . . ?
C27 O4 C20 105.98(12) . . ?
C43 O6 C36 106.30(14) . . ?
C35 O5 C28 106.54(14) . . ?
C44 N1 C48 120.69(14) . . ?
C44 N1 B1 121.22(13) . . ?
C48 N1 B1 118.09(12) . . ?
O4 C20 C4 113.99(13) . . ?
C21 C20 O4 110.98(14) . . ?
C21 C20 C4 134.80(14) . . ?
O3 C15 C16 118.39(14) . . ?
O3 C15 C14 121.55(13) . . ?
C14 C15 C16 120.06(14) . . ?
O1 C3 C4 119.45(13) . . ?
O1 C3 C2 120.44(14) . . ?
C2 C3 C4 120.11(14) . . ?
C3 C4 C20 123.14(14) . . ?
C5 C4 C20 117.99(14) . . ?
C5 C4 C3 118.85(14) . . ?
O2 C9 C8 121.37(14) . . ?
O2 C9 C10 117.92(14) . . ?
C8 C9 C10 120.66(14) . . ?
C9 C8 C1 123.57(14) . . ?
C13 C8 C9 118.73(15) . . ?
C13 C8 C1 117.60(15) . . ?
C6 C7 C2 121.22(15) . . ?
C20 C21 C22 107.02(14) . . ?
C15 C16 C36 122.43(14) . . ?
C17 C16 C15 118.62(15) . . ?
C17 C16 C36 118.92(15) . . ?
O6 C36 C16 113.92(14) . . ?
C37 C36 O6 110.49(15) . . ?
C37 C36 C16 135.59(15) . . ?
C15 C14 C1 123.51(14) . . ?
C19 C14 C15 118.82(15) . . ?
C19 C14 C1 117.56(14) . . ?
N1 C44 C45 120.37(15) . . ?
C6 C5 C4 120.98(16) . . ?
C8 C1 C14 114.80(13) . . ?
C2 C1 C8 114.46(13) . . ?
C2 C1 C14 115.64(12) . . ?
C3 C2 C1 123.98(14) . . ?
C7 C2 C3 118.98(15) . . ?
C7 C2 C1 117.02(14) . . ?
N1 C48 C47 120.33(15) . . ?
O5 C28 C10 113.74(14) . . ?
C29 C28 O5 110.26(15) . . ?
C29 C28 C10 135.99(15) . . ?
C9 C10 C28 122.34(14) . . ?
C11 C10 C9 118.57(15) . . ?
C11 C10 C28 119.08(15) . . ?
C18 C19 C14 121.49(16) . . ?
C27 C22 C21 105.49(14) . . ?
C27 C22 C23 118.20(16) . . ?
C23 C22 C21 136.28(16) . . ?
C5 C6 C7 119.71(15) . . ?
C44 C45 Br01 117.65(19) . . ?
C44 C45 Br2 120.0(2) . . ?
C46 C45 Br01 121.69(18) . . ?
C46 C45 C44 120.56(16) . . ?
C46 C45 Br2 119.3(2) . . ?
O4 C27 C22 110.53(14) . . ?
O4 C27 C26 125.01(17) . . ?
C26 C27 C22 124.44(17) . . ?
C12 C13 C8 121.29(17) . . ?
C45 C46 C47 117.43(16) . . ?
C18 C17 C16 121.42(16) . . ?
C28 C29 C30 107.39(16) . . ?
C17 C18 C19 119.23(16) . . ?
C48 C47 Br02 121.47(17) . . ?
C48 C47 C46 120.52(16) . . ?
C48 C47 Br1 116.4(2) . . ?
C46 C47 Br02 117.88(17) . . ?
C46 C47 Br1 122.9(2) . . ?
C12 C11 C10 120.95(16) . . ?
C36 C37 C38 107.14(15) . . ?
C43 C38 C37 105.33(17) . . ?
C43 C38 C39 118.93(18) . . ?
C39 C38 C37 135.73(19) . . ?
O6 C43 C38 110.72(15) . . ?
O6 C43 C42 125.39(19) . . ?
C38 C43 C42 123.9(2) . . ?
C11 C12 C13 119.78(16) . . ?
C35 C30 C29 105.19(17) . . ?
C35 C30 C31 118.91(19) . . ?
C31 C30 C29 135.9(2) . . ?
O5 C35 C30 110.60(15) . . ?
O5 C35 C34 125.9(2) . . ?
C34 C35 C30 123.5(2) . . ?
C27 C26 C25 116.11(19) . . ?
C24 C23 C22 118.48(18) . . ?
C23 C24 C25 121.53(18) . . ?
O1 B1 O3 115.08(12) . . ?
O1 B1 N1 104.12(11) . . ?
O3 B1 N1 102.33(11) . . ?
O2 B1 O1 116.23(13) . . ?
O2 B1 O3 113.58(12) . . ?
O2 B1 N1 103.06(11) . . ?
C41 C42 C43 115.9(2) . . ?
C26 C25 C24 121.24(18) . . ?
C33 C34 C35 116.5(2) . . ?
Cl2 C49 Cl1 110.75(12) . . ?
Cl3 C49 Cl2 110.95(12) . . ?
Cl3 C49 Cl1 111.18(13) . . ?
C42 C41 C40 121.9(2) . . ?
C32 C31 C30 118.4(2) . . ?
C41 C40 C39 121.4(2) . . ?
C40 C39 C38 118.0(2) . . ?
C34 C33 C32 121.7(2) . . ?
C31 C32 C33 121.1(2) . . ?

_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 2.571
_oxdiff_exptl_absorpt_empirical_full_min 0.605
####################################################################### 
# 
# 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_naphtho
_database_code_depnum_ccdc_archive 'CCDC 2297703'
loop_
_audit_author_name
_audit_author_address
'Akihito Akihito Konishi'
;OsakaUniversity
Japan
;
_audit_update_record             
;
2023-09-27 deposited with the CCDC.	2024-04-04 downloaded from the CCDC.
;
_audit_creation_date             2022-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C60 H36 B N O6'
_chemical_formula_sum            'C61 H38 B Cl2 N O6'
_chemical_formula_weight         962.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H30 B O N Cl'
_chemical_oxdiff_usercomment     CH2CL2/hexane
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                   14.3033(2)
_cell_length_b                   16.7148(2)
_cell_length_c                   20.3372(2)
_cell_angle_alpha                87.3930(10)
_cell_angle_beta                 77.1020(10)
_cell_angle_gamma                80.1780(10)
_cell_volume                     4669.87(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    47440
_cell_measurement_temperature    123
_cell_measurement_theta_max      74.0140
_cell_measurement_theta_min      3.4770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 0 1 0.1017
2 -5 11 0.1290
9 0 0 0.1615
-1 5 -11 0.0863
-5 0 -12 0.1121
-3 8 7 0.0656
6 -3 11 0.0948
2 -7 -8 0.0872
9 5 4 0.1417
-8 -6 -3 0.1056

_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.159
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
-8.7773 -0.3225 1.0545 0.1967 0.8193 0.5386
1.8747 -5.3280 11.1123 0.1217 0.5092 -0.8520
8.8658 -0.0033 -0.3737 -0.1887 -0.7858 -0.5889
-1.3678 5.3432 -11.1660 -0.1329 -0.5560 0.8205
-4.7916 0.4018 -12.4081 0.3662 -0.3469 0.8635
-2.7240 7.5338 6.7482 -0.6978 0.6620 0.2736
5.8228 -2.8684 10.5818 -0.1499 0.1416 -0.9785
2.3108 -7.3452 -7.5275 0.7103 -0.6738 -0.2038
8.6745 5.4133 3.9615 -0.7177 -0.4936 -0.4911
-8.3254 -6.3876 -2.9292 0.7633 0.5249 0.3766

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            115522
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.483
_diffrn_reflns_theta_min         3.476
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00  65.00   0.50    0.11    --   42.80 -78.00  48.00   54
  2  ω     42.00  68.00   0.50    0.45    --   76.50 -78.00  48.00   52
  3  ω     -3.00  22.00   0.50    0.11    --   42.80 -78.00  48.00   50
  4  ω    -11.00  35.00   0.50    0.11    --  -42.80  37.00  30.00   92
  5  ω    -26.00  -1.00   0.50    0.11    --  -42.80  78.00 173.00   50
  6  ω    -68.00 -42.00   0.50    0.45    -- -106.00 125.00  90.00   52
  7  ω    -95.00 -69.00   0.50    0.45    -- -106.00  78.00 173.00   52
  8  ω   -106.00 -59.00   0.50    0.45    -- -106.00 123.00 137.40   94
  9  ω    -87.00 -58.00   0.50    0.45    -- -106.00 138.00  93.14   58
 10  ω    -99.00 -73.00   0.50    0.45    -- -106.00  85.00  46.14   52
 11  ω    -76.00 -33.00   0.50    0.45    -- -106.00  57.00  60.00   86
 12  ω    -90.00 -64.00   0.50    0.45    -- -106.00  57.00  30.00   52
 13  ω    -67.00 -41.00   0.50    0.45    -- -106.00  37.00 -30.00   52
 14  ω    -52.00 -26.00   0.50    0.45    -- -106.00  19.00 -90.00   52
 15  ω    -59.00 -33.00   0.50    0.45    -- -106.00  89.00-167.03   52
 16  ω    -76.00 -51.00   0.50    0.45    -- -106.00 125.00-180.00   50
 17  ω    -94.00 -51.00   0.50    0.45    -- -106.00  77.00-150.00   86
 18  ω    -86.00 -60.00   0.50    0.45    -- -106.00  78.00 -99.45   52
 19  ω   -103.00 -77.00   0.50    0.45    -- -106.00 125.00-180.00   52
 20  ω   -107.00 -32.00   0.50    0.45    -- -106.00 125.00-150.00  150
 21  ω   -107.00 -81.00   0.50    0.45    -- -106.00  77.00   0.00   52
 22  ω   -111.00 -85.00   0.50    0.45    -- -106.00  77.00  30.00   52
 23  ω   -103.00 -64.00   0.50    0.45    -- -106.00  86.00  79.52   78
 24  ω    -97.00 -71.00   0.50    0.45    -- -106.00  68.00  84.95   52
 25  ω   -115.00 -64.00   0.50    0.45    -- -106.00 125.00 150.00  102
 26  ω   -118.00 -92.00   0.50    0.45    -- -106.00  61.00  69.52   52
 27  ω   -119.00 -93.00   0.50    0.45    -- -106.00  65.00  30.68   52
 28  ω   -112.00 -87.00   0.50    0.45    -- -106.00  57.00   0.00   50
 29  ω   -110.00 -52.00   0.50    0.45    -- -106.00 100.00 -42.93  116
 30  ω   -104.00 -78.00   0.50    0.45    -- -106.00 125.00 -90.00   52
 31  ω   -116.00 -60.00   0.50    0.45    -- -106.00 125.00 -60.00  112
 32  ω   -117.00 -53.00   0.50    0.45    -- -106.00 125.00 -30.00  128
 33  ω    -64.00 -15.00   0.50    0.11    --  -42.80  37.00  30.00   98
 34  ω    -98.00 -14.00   0.50    0.11    --  -42.80 -78.00  48.00  168
 35  ω     13.00 115.00   0.50    0.11    --   42.80  78.00 173.00  204
 36  ω     75.00 100.00   0.50    0.45    --   76.50  78.00 173.00   50
 37  ω     72.00 120.00   0.50    0.45    --   76.50 125.00  90.00   96
 38  ω     72.00 117.00   0.50    0.11    --   42.80 125.00  60.00   90
 39  ω     71.00 116.00   0.50    0.11    --   42.80 125.00-150.00   90
 40  ω    109.00 149.00   0.50    0.45    --   76.50 125.00-180.00   80
 41  ω    -91.00 -21.00   0.50    0.11    --  -42.80 125.00 150.00  140
 42  ω   -115.00 -89.00   0.50    0.45    -- -106.00 125.00   0.00   52
 43  ω   -114.00 -68.00   0.50    0.45    -- -106.00 125.00  30.00   92
 44  ω   -124.00 -99.00   0.50    0.45    -- -106.00  79.00 -50.07   50
 45  ω   -125.00 -99.00   0.50    0.45    -- -106.00  77.00 -90.00   52
 46  ω   -115.00 -53.00   0.50    0.45    -- -106.00  57.00-150.00  124
 47  ω   -105.00 -79.00   0.50    0.45    -- -106.00 -22.00-105.19   52
 48  ω   -115.00 -85.00   0.50    0.45    -- -106.00 -57.00 -60.00   60
 49  ω   -135.00 -97.00   0.50    0.45    -- -106.00 -37.00 -30.00   76
 50  ω   -128.00 -87.00   0.50    0.45    -- -106.00 -99.00  30.00   82
 51  ω    -99.00 -72.00   0.50    0.45    -- -106.00-125.00 -30.00   54
 52  ω   -132.00-106.00   0.50    0.45    -- -106.00 -99.00  60.00   52
 53  ω   -130.00-104.00   0.50    0.45    -- -106.00 -99.00 120.00   52
 54  ω   -108.00 -82.00   0.50    0.45    -- -106.00-125.00 144.09   52
 55  ω   -108.00 -70.00   0.50    0.45    -- -106.00-125.00 150.00   76
 56  ω   -119.00 -94.00   0.50    0.45    -- -106.00 -37.00 120.00   50
 57  ω   -132.00-103.00   0.50    0.45    -- -106.00 -19.00  90.00   58
 58  ω   -128.00 -31.00   0.50    0.45    -- -106.00  42.00 163.08  194
 59  ω   -125.00 -96.00   0.50    0.45    -- -106.00 138.00  93.14   58
 60  ω   -129.00 -82.00   0.50    0.45    -- -106.00 141.00 166.81   94
 61  ω   -125.00 -70.00   0.50    0.45    -- -106.00 136.00  53.34  110
 62  ω   -125.00 -73.00   0.50    0.45    -- -106.00 136.00  17.65  104
 63  ω   -129.00-101.00   0.50    0.45    -- -106.00 142.00 -87.92   56
 64  ω   -116.00 -74.00   0.50    0.45    -- -106.00 125.00-120.00   84
 65  ω   -106.00 -80.00   0.50    0.45    -- -106.00  89.00-167.03   52
 66  ω   -111.00 -86.00   0.50    0.45    -- -106.00  44.00-138.61   50
 67  ω   -111.00 -64.00   0.50    0.45    -- -106.00  19.00 -90.00   94
 68  ω   -127.00 -84.00   0.50    0.45    -- -106.00 -77.00-180.00   86
 69  ω   -150.00-124.00   0.50    0.45    -- -106.00 -99.00-180.00   52
 70  ω   -177.00-107.00   0.50    0.45    -- -106.00 -37.00 -90.00  140
 71  ω   -132.00 -83.00   0.50    0.45    -- -106.00 -36.00 -21.58   98
 72  ω   -126.00 -77.00   0.50    0.45    -- -106.00  37.00  60.00   98
 73  ω   -120.00 -88.00   0.50    0.45    -- -106.00  57.00  90.00   64
 74  ω   -128.00 -59.00   0.50    0.45    -- -106.00  57.00 120.00  138
 75  ω   -126.00-101.00   0.50    0.45    -- -106.00  85.00  46.14   50
 76  ω   -151.00-102.00   0.50    0.45    -- -106.00 -19.00   0.00   98
 77  ω   -145.00-120.00   0.50    0.45    -- -106.00 -37.00   0.00   50
 78  ω   -150.00 -94.00   0.50    0.45    -- -106.00 -78.00  48.00  112
 79  ω   -134.00-105.00   0.50    0.45    -- -106.00 -99.00 150.00   58
 80  ω   -162.00-137.00   0.50    0.45    -- -106.00-125.00 144.09   50
 81  ω   -161.00-135.00   0.50    0.45    -- -106.00 -99.00 120.00   52
 82  ω   -177.00 -84.00   0.50    0.45    -- -106.00 -74.00 127.09  186
 83  ω   -168.00-143.00   0.50    0.45    -- -106.00 -37.00 120.00   50
 84  ω   -175.00-105.00   0.50    0.45    -- -106.00 -57.00  60.00  140
 85  ω   -172.00-116.00   0.50    0.45    -- -106.00-125.00 120.00  112
 86  ω   -163.00-138.00   0.50    0.45    -- -106.00 -99.00  30.00   50
 87  ω   -165.00-140.00   0.50    0.45    -- -106.00 -37.00 -30.00   50
 88  ω   -165.00-129.00   0.50    0.45    -- -106.00 -57.00  90.00   72
 89  ω   -153.00 -83.00   0.50    0.45    -- -106.00 -37.00 150.00  140
 90  ω   -174.00-126.00   0.50    0.45    -- -106.00 -99.00  90.00   96
 91  ω   -173.00-121.00   0.50    0.45    -- -106.00-125.00 -60.00  104
 92  ω   -175.00 -84.00   0.50    0.45    -- -106.00 -37.00-180.00  182
 93  ω   -135.00-109.00   0.50    0.45    -- -106.00  77.00-150.00   52
 94  ω   -127.00-102.00   0.50    0.45    -- -106.00  86.00-176.63   50
 95  ω   -128.00 -84.00   0.50    0.45    -- -106.00 141.00-149.65   88
 96  ω   -123.00 -98.00   0.50    0.45    -- -106.00  78.00 -99.45   50
 97  ω   -160.00-135.00   0.50    0.45    -- -106.00 -19.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0223095000
_diffrn_orient_matrix_UB_12      -0.0796545000
_diffrn_orient_matrix_UB_13      -0.0234805000
_diffrn_orient_matrix_UB_21      -0.0860531000
_diffrn_orient_matrix_UB_22      0.0018940000
_diffrn_orient_matrix_UB_23      0.0612462000
_diffrn_orient_matrix_UB_31      -0.0681674000
_diffrn_orient_matrix_UB_32      0.0490058000
_diffrn_orient_matrix_UB_33      -0.0416773000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16252
_reflns_number_total             18886
_reflns_odcompleteness_completeness 98.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.322
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1307
_refine_ls_number_reflns         18886
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.036
_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)+(0.0882P)²+3.0901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1683
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl14 \\sim Cl4 \\sim Cl3: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Cl0A \\sim Cl1 \\sim Cl2 \\sim Cl1A: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(Cl4) \\sim Ueq, Uanis(Cl14) \\sim Ueq, Uanis(Cl3) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(Cl1) \\sim Ueq, Uanis(Cl0A) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl1A)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Sof(H12C)=Sof(H12D)=Sof(H12G)=Sof(H12H)=Sof(Cl1A)=Sof(Cl0A)=Sof(Cl14)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(Cl4)=Sof(H12A)=Sof(H12B)=Sof(H12E)=Sof(H12F)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C61(H61), C1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C121(H12A,H12B), C121(H12C,H12D), C122(H12E,H12F), C122(H12G,H12H)
4.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C56(H56), C120(H120), C105(H105), C65(H65), C93(H93), C81(H81),
 C11(H11), C77(H77), C79(H79), C45(H45), C66(H66), C13(H13), C21(H21), C17(H17),
  C19(H19), C42(H42), C7(H7), C57(H57), C18(H18), C36(H36), C78(H78), C67(H67),
 C90(H90), C12(H12), C73(H73), C41(H41), C6(H6), C5(H5), C89(H89), C119(H119),
 C37(H37), C60(H60), C108(H108), C116(H116), C96(H96), C24(H24), C118(H118),
 C39(H39), C84(H84), C38(H38), C72(H72), C87(H87), C101(H101), C97(H97),
 C71(H71), C99(H99), C114(H114), C30(H30), C48(H48), C113(H113), C27(H27),
 C117(H117), C58(H58), C86(H86), C29(H29), C85(H85), C111(H111), C110(H110),
 C109(H109), C54(H54), C25(H25), C102(H102), C98(H98), C59(H59), C49(H49),
 C26(H26), C50(H50), C51(H51), C53(H53)
;
_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 -0.1625(4) 0.7727(3) 0.3837(3) 0.0387(10) Uani 0.386(16) 1 d . U P A 1
Cl3 Cl 1.12682(7) 0.73264(6) 0.12633(4) 0.0715(2) Uani 1 1 d . U . . .
Cl2 Cl -0.1563(3) 0.8829(3) 0.26738(19) 0.0527(14) Uani 0.386(16) 1 d . U P A 1
Cl4 Cl 1.1095(3) 0.6223(3) 0.2389(2) 0.0616(15) Uani 0.386(16) 1 d . U P A 3
O7 O 0.81416(9) 0.38571(7) 0.18024(6) 0.0212(2) Uani 1 1 d . . . . .
O9 O 0.77718(9) 0.42348(7) 0.29760(6) 0.0214(3) Uani 1 1 d . . . . .
O3 O 0.21382(9) 1.06380(7) 0.20253(6) 0.0213(2) Uani 1 1 d . . . . .
O2 O 0.18889(9) 1.09960(7) 0.31977(6) 0.0208(2) Uani 1 1 d . . . . .
O8 O 0.65966(9) 0.47077(8) 0.22930(6) 0.0230(3) Uani 1 1 d . . . . .
O1 O 0.33396(9) 1.00623(7) 0.26634(6) 0.0228(3) Uani 1 1 d . . . . .
O5 O -0.09618(9) 1.22749(8) 0.38046(6) 0.0242(3) Uani 1 1 d . . . . .
O10 O 1.10667(9) 0.27148(8) 0.12332(6) 0.0253(3) Uani 1 1 d . . . . .
O12 O 0.70735(10) 0.53072(8) 0.48398(7) 0.0283(3) Uani 1 1 d . . . . .
O6 O 0.26836(10) 0.95540(8) 0.01788(7) 0.0296(3) Uani 1 1 d . . . . .
O4 O 0.53124(10) 0.86631(9) 0.36748(7) 0.0326(3) Uani 1 1 d . . . . .
O11 O 0.46206(10) 0.59436(9) 0.12093(7) 0.0341(3) Uani 1 1 d . . . . .
N2 N 0.80661(10) 0.52741(9) 0.20695(7) 0.0217(3) Uani 1 1 d . . . . .
N1 N 0.17993(10) 0.96128(9) 0.29392(7) 0.0213(3) Uani 1 1 d . . . . .
C75 C 0.70341(13) 0.39895(11) 0.34498(9) 0.0221(3) Uani 1 1 d . . . . .
C14 C 0.35267(13) 1.13234(11) 0.16682(9) 0.0234(4) Uani 1 1 d . . . . .
C15 C 0.28729(12) 1.08510(10) 0.15322(9) 0.0216(3) Uani 1 1 d . . . . .
C9 C 0.16718(13) 1.17930(10) 0.30222(9) 0.0211(3) Uani 1 1 d . . . . .
C32 C -0.00489(13) 1.17967(11) 0.36511(9) 0.0226(3) Uani 1 1 d . . . . .
C10 C 0.07175(13) 1.22080(11) 0.32565(9) 0.0226(3) Uani 1 1 d . . . . .
C76 C 0.68622(13) 0.42900(11) 0.41130(9) 0.0244(4) Uani 1 1 d . . . . .
C16 C 0.29683(13) 1.05709(11) 0.08700(9) 0.0239(4) Uani 1 1 d . . . . .
C74 C 0.64570(13) 0.34562(11) 0.32957(9) 0.0231(4) Uani 1 1 d . . . . .
C80 C 1.01313(13) 0.31552(11) 0.13889(9) 0.0234(4) Uani 1 1 d . . . . .
C33 C -0.00886(13) 1.10368(11) 0.39156(9) 0.0233(4) Uani 1 1 d . . . . .
H33 H 0.044047 1.060117 0.388663 0.028 Uiso 1 1 calc R . . . .
C64 C 0.93997(13) 0.27090(11) 0.17804(9) 0.0229(3) Uani 1 1 d . . . . .
C69 C 0.60699(13) 0.42781(12) 0.20076(9) 0.0243(4) Uani 1 1 d . . . . .
C56 C 0.18150(13) 0.93441(11) 0.35761(9) 0.0245(4) Uani 1 1 d . . . . .
H56 H 0.209370 0.963398 0.385320 0.029 Uiso 1 1 calc R . . . .
C104 C 0.75000(14) 0.47921(11) 0.43012(9) 0.0246(4) Uani 1 1 d . . . . .
C34 C -0.10825(13) 1.10200(11) 0.42463(9) 0.0234(4) Uani 1 1 d . . . . .
C8 C 0.23863(13) 1.21908(11) 0.26254(9) 0.0226(3) Uani 1 1 d . . . . .
C91 C 1.16448(13) 0.32269(12) 0.08742(9) 0.0259(4) Uani 1 1 d . . . . .
C43 C -0.15759(13) 1.17902(11) 0.41637(9) 0.0246(4) Uani 1 1 d . . . . .
C62 C 0.77326(13) 0.26311(11) 0.23725(9) 0.0228(3) Uani 1 1 d . . . . .
C82 C 1.11077(13) 0.39796(12) 0.07949(9) 0.0252(4) Uani 1 1 d . . . . .
C120 C 0.81063(13) 0.55214(11) 0.14226(9) 0.0247(4) Uani 1 1 d . . . . .
H120 H 0.791625 0.519205 0.112337 0.030 Uiso 1 1 calc R . . . .
C63 C 0.84163(13) 0.30703(10) 0.19894(9) 0.0210(3) Uani 1 1 d . . . . .
C105 C 0.84524(14) 0.48671(11) 0.40755(9) 0.0253(4) Uani 1 1 d . . . . .
H105 H 0.890209 0.457745 0.371447 0.030 Uiso 1 1 calc R . . . .
C68 C 0.61323(13) 0.34404(12) 0.21107(9) 0.0253(4) Uani 1 1 d . . . . .
C61 C 0.66666(13) 0.29935(11) 0.26279(9) 0.0236(4) Uani 1 1 d . . . . .
H61 H 0.634163 0.250684 0.275330 0.028 Uiso 1 1 calc R . . . .
C44 C 0.22907(14) 1.00958(11) 0.07060(9) 0.0254(4) Uani 1 1 d . . . . .
C65 C 0.96778(14) 0.18987(11) 0.19638(9) 0.0263(4) Uani 1 1 d . . . . .
H65 H 1.033914 0.164972 0.183196 0.032 Uiso 1 1 calc R . . . .
C93 C 0.57414(13) 0.61601(12) 0.17768(10) 0.0282(4) Uani 1 1 d . . . . .
H93 H 0.623207 0.607071 0.203144 0.034 Uiso 1 1 calc R . . . .
C106 C 0.86460(14) 0.54641(11) 0.44851(9) 0.0266(4) Uani 1 1 d . . . . .
C2 C 0.39576(13) 1.12605(12) 0.28246(9) 0.0251(4) Uani 1 1 d . . . . .
C81 C 1.01251(13) 0.39207(11) 0.11257(9) 0.0255(4) Uani 1 1 d . . . . .
H81 H 0.957428 0.433620 0.115584 0.031 Uiso 1 1 calc R . . . .
C11 C 0.04980(14) 1.30309(11) 0.30846(9) 0.0269(4) Uani 1 1 d . . . . .
H11 H -0.014519 1.331519 0.323161 0.032 Uiso 1 1 calc R . . . .
C77 C 0.60556(14) 0.41148(12) 0.45954(9) 0.0277(4) Uani 1 1 d . . . . .
H77 H 0.593397 0.431925 0.504007 0.033 Uiso 1 1 calc R . . . .
C46 C 0.10916(15) 0.94706(11) 0.05449(9) 0.0277(4) Uani 1 1 d . . . . .
C4 C 0.45843(13) 0.99485(12) 0.32800(9) 0.0271(4) Uani 1 1 d . . . . .
C40 C -0.26268(14) 1.06462(13) 0.48311(9) 0.0273(4) Uani 1 1 d . . . . .
C3 C 0.39402(13) 1.04310(12) 0.29262(9) 0.0241(4) Uani 1 1 d . . . . .
C79 C 0.56467(13) 0.33109(11) 0.37885(10) 0.0262(4) Uani 1 1 d . . . . .
H79 H 0.523057 0.297355 0.368196 0.031 Uiso 1 1 calc R . . . .
C45 C 0.13281(14) 1.00654(11) 0.09387(9) 0.0251(4) Uani 1 1 d . . . . .
H45 H 0.089608 1.037848 0.129403 0.030 Uiso 1 1 calc R . . . .
C66 C 0.90020(15) 0.14575(11) 0.23341(10) 0.0287(4) Uani 1 1 d . . . . .
H66 H 0.919666 0.090672 0.244972 0.034 Uiso 1 1 calc R . . . .
C107 C 0.94836(15) 0.58070(12) 0.45106(9) 0.0284(4) Uani 1 1 d . . . . .
C20 C 0.46078(13) 0.90739(12) 0.33446(9) 0.0281(4) Uani 1 1 d . . . . .
C115 C 0.77812(15) 0.57132(12) 0.49378(10) 0.0285(4) Uani 1 1 d . . . . .
C35 C -0.16010(14) 1.04150(12) 0.45992(9) 0.0252(4) Uani 1 1 d . . . . .
C13 C 0.21430(14) 1.30132(11) 0.24745(9) 0.0267(4) Uani 1 1 d . . . . .
H13 H 0.262629 1.329080 0.221048 0.032 Uiso 1 1 calc R . . . .
C21 C 0.41128(13) 0.85409(12) 0.31461(10) 0.0282(4) Uani 1 1 d . . . . .
H21 H 0.359992 0.866993 0.291254 0.034 Uiso 1 1 calc R . . . .
C1 C 0.34194(13) 1.17618(11) 0.23325(9) 0.0238(4) Uani 1 1 d . . . . .
H1 H 0.379374 1.221856 0.219737 0.029 Uiso 1 1 calc R . . . .
C17 C 0.37642(14) 1.07201(12) 0.03648(9) 0.0278(4) Uani 1 1 d . . . . .
H17 H 0.382533 1.054273 -0.008229 0.033 Uiso 1 1 calc R . . . .
C19 C 0.43317(13) 1.14248(12) 0.11543(10) 0.0269(4) Uani 1 1 d . . . . .
H19 H 0.480549 1.171038 0.124990 0.032 Uiso 1 1 calc R . . . .
C88 C 1.26133(14) 0.44256(13) 0.02143(9) 0.0292(4) Uani 1 1 d . . . . .
C70 C 0.54189(13) 0.47053(12) 0.16342(9) 0.0278(4) Uani 1 1 d . . . . .
C42 C -0.25766(14) 1.20416(12) 0.44208(10) 0.0299(4) Uani 1 1 d . . . . .
H42 H -0.288284 1.258503 0.437169 0.036 Uiso 1 1 calc R . . . .
C7 C 0.45652(14) 1.16195(13) 0.31245(10) 0.0306(4) Uani 1 1 d . . . . .
H7 H 0.456431 1.218734 0.307283 0.037 Uiso 1 1 calc R . . . .
C57 C 0.14359(14) 0.86594(12) 0.38322(10) 0.0290(4) Uani 1 1 d . . . . .
H57 H 0.145802 0.847797 0.427885 0.035 Uiso 1 1 calc R . . . .
C18 C 0.44613(14) 1.11226(12) 0.05100(10) 0.0302(4) Uani 1 1 d . . . . .
H18 H 0.502109 1.119135 0.017342 0.036 Uiso 1 1 calc R . . . .
C83 C 1.15818(14) 0.46106(12) 0.04465(10) 0.0281(4) Uani 1 1 d . . . . .
C55 C 0.19412(15) 0.91772(12) 0.00941(10) 0.0301(4) Uani 1 1 d . . . . .
C36 C -0.11544(15) 0.96231(12) 0.47389(10) 0.0295(4) Uani 1 1 d . . . . .
H36 H -0.047031 0.947007 0.459343 0.035 Uiso 1 1 calc R . . . .
C92 C 0.53131(13) 0.55849(13) 0.15675(10) 0.0292(4) Uani 1 1 d . . . . .
C78 C 0.54338(14) 0.36447(12) 0.44275(10) 0.0286(4) Uani 1 1 d . . . . .
H78 H 0.486693 0.355219 0.474732 0.034 Uiso 1 1 calc R . . . .
C67 C 0.80387(14) 0.18233(11) 0.25356(9) 0.0264(4) Uani 1 1 d . . . . .
H67 H 0.757769 0.151754 0.279014 0.032 Uiso 1 1 calc R . . . .
C90 C 1.26514(14) 0.30195(13) 0.06149(10) 0.0315(4) Uani 1 1 d . . . . .
H90 H 1.299023 0.248643 0.066043 0.038 Uiso 1 1 calc R . . . .
C94 C 0.53178(14) 0.69259(13) 0.15431(10) 0.0308(4) Uani 1 1 d . . . . .
C12 C 0.12070(15) 1.34333(11) 0.27035(10) 0.0293(4) Uani 1 1 d . . . . .
H12 H 0.105487 1.399357 0.259892 0.035 Uiso 1 1 calc R . . . .
C73 C 0.56114(15) 0.30200(13) 0.17804(10) 0.0310(4) Uani 1 1 d . . . . .
H73 H 0.567504 0.244623 0.182624 0.037 Uiso 1 1 calc R . . . .
C31 C 0.52388(15) 0.78518(13) 0.36622(10) 0.0328(4) Uani 1 1 d . . . . .
C41 C -0.30843(14) 1.14630(13) 0.47445(10) 0.0309(4) Uani 1 1 d . . . . .
H41 H -0.376400 1.160750 0.491807 0.037 Uiso 1 1 calc R . . . .
C23 C 0.43109(14) 0.69501(12) 0.32822(10) 0.0316(4) Uani 1 1 d . . . . .
C47 C 0.02261(16) 0.91629(12) 0.05336(10) 0.0308(4) Uani 1 1 d . . . . .
C6 C 0.51753(15) 1.11622(14) 0.34993(11) 0.0345(4) Uani 1 1 d . . . . .
H6 H 0.557261 1.141904 0.371126 0.041 Uiso 1 1 calc R . . . .
C5 C 0.51981(14) 1.03303(13) 0.35606(10) 0.0326(4) Uani 1 1 d . . . . .
H5 H 0.563752 1.001509 0.379694 0.039 Uiso 1 1 calc R . . . .
C89 C 1.31164(14) 0.36245(14) 0.02942(10) 0.0333(4) Uani 1 1 d . . . . .
H89 H 1.379811 0.350852 0.011808 0.040 Uiso 1 1 calc R . . . .
C119 C 0.84169(14) 0.62410(12) 0.11861(10) 0.0292(4) Uani 1 1 d . . . . .
H119 H 0.844219 0.640396 0.072968 0.035 Uiso 1 1 calc R . . . .
C37 C -0.17006(16) 0.90723(13) 0.50831(10) 0.0332(4) Uani 1 1 d . . . . .
H37 H -0.139058 0.854554 0.518186 0.040 Uiso 1 1 calc R . . . .
C60 C 0.14110(16) 0.92038(12) 0.25450(10) 0.0321(4) Uani 1 1 d . . . . .
H60 H 0.140873 0.938811 0.209643 0.038 Uiso 1 1 calc R . . . .
C103 C 0.46328(14) 0.67583(13) 0.12116(10) 0.0336(4) Uani 1 1 d . . . . .
C22 C 0.45047(14) 0.77458(12) 0.33530(10) 0.0300(4) Uani 1 1 d . . . . .
C108 C 1.04047(16) 0.55577(13) 0.40883(10) 0.0333(4) Uani 1 1 d . . . . .
H108 H 1.048578 0.514964 0.376066 0.040 Uiso 1 1 calc R . . . .
C116 C 0.83166(16) 0.57411(12) 0.24947(10) 0.0312(4) Uani 1 1 d . . . . .
H116 H 0.827761 0.557133 0.295080 0.037 Uiso 1 1 calc R . . . .
C112 C 0.93650(17) 0.64184(12) 0.50031(10) 0.0331(4) Uani 1 1 d . . . . .
C95 C 0.54575(14) 0.77369(13) 0.16028(10) 0.0327(5) Uani 1 1 d . . . . .
C96 C 0.61643(15) 0.79487(13) 0.19190(11) 0.0344(5) Uani 1 1 d . . . . .
H96 H 0.657217 0.753511 0.210713 0.041 Uiso 1 1 calc R . . . .
C24 C 0.35768(15) 0.67854(13) 0.29760(11) 0.0347(5) Uani 1 1 d . . . . .
H24 H 0.317680 0.721939 0.280293 0.042 Uiso 1 1 calc R . . . .
C118 C 0.86892(16) 0.67187(12) 0.16213(11) 0.0357(5) Uani 1 1 d . . . . .
H118 H 0.891264 0.721256 0.146834 0.043 Uiso 1 1 calc R . . . .
C39 C -0.31666(15) 1.00518(14) 0.51639(10) 0.0319(4) Uani 1 1 d . . . . .
H39 H -0.385360 1.018692 0.530255 0.038 Uiso 1 1 calc R . . . .
C28 C 0.49155(16) 0.62935(13) 0.35337(10) 0.0355(5) Uani 1 1 d . . . . .
C84 C 1.10873(16) 0.53890(13) 0.03144(11) 0.0349(4) Uani 1 1 d . . . . .
H84 H 1.040007 0.551086 0.045978 0.042 Uiso 1 1 calc R . . . .
C38 C -0.27178(16) 0.92856(14) 0.52901(10) 0.0348(4) Uani 1 1 d . . . . .
H38 H -0.309358 0.889814 0.551743 0.042 Uiso 1 1 calc R . . . .
C72 C 0.49990(16) 0.34278(14) 0.13843(11) 0.0367(5) Uani 1 1 d . . . . .
H72 H 0.465898 0.313233 0.115477 0.044 Uiso 1 1 calc R . . . .
C87 C 1.31076(15) 0.50527(14) -0.01074(10) 0.0345(4) Uani 1 1 d . . . . .
H87 H 1.379647 0.494969 -0.024574 0.041 Uiso 1 1 calc R . . . .
C100 C 0.48351(15) 0.83580(13) 0.13286(10) 0.0364(5) Uani 1 1 d . . . . .
C52 C 0.02984(19) 0.85433(13) 0.00565(11) 0.0387(5) Uani 1 1 d . . . . .
C101 C 0.41145(15) 0.81485(15) 0.10108(11) 0.0416(6) Uani 1 1 d . . . . .
H101 H 0.369156 0.857212 0.084599 0.050 Uiso 1 1 calc R . . . .
C97 C 0.62687(16) 0.87450(14) 0.19576(11) 0.0386(5) Uani 1 1 d . . . . .
H97 H 0.674662 0.888144 0.217112 0.046 Uiso 1 1 calc R . . . .
C71 C 0.48884(15) 0.42644(14) 0.13266(10) 0.0344(5) Uani 1 1 d . . . . .
H71 H 0.444598 0.454325 0.107474 0.041 Uiso 1 1 calc R . . . .
C99 C 0.49622(17) 0.91741(14) 0.13798(11) 0.0413(6) Uani 1 1 d . . . . .
H99 H 0.455259 0.959728 0.120284 0.050 Uiso 1 1 calc R . . . .
C114 C 0.76523(17) 0.63079(13) 0.54333(11) 0.0356(5) Uani 1 1 d . . . . .
H114 H 0.704455 0.646186 0.573746 0.043 Uiso 1 1 calc R . . . .
C30 C 0.58526(17) 0.72143(15) 0.39077(11) 0.0408(5) Uani 1 1 d . . . . .
H30 H 0.635710 0.731066 0.411344 0.049 Uiso 1 1 calc R . . . .
C48 C -0.06829(17) 0.94545(14) 0.09561(11) 0.0364(5) Uani 1 1 d . . . . .
H48 H -0.073611 0.987174 0.127081 0.044 Uiso 1 1 calc R . . . .
C113 C 0.84455(18) 0.66523(14) 0.54545(11) 0.0386(5) Uani 1 1 d . . . . .
H113 H 0.838395 0.705978 0.577935 0.046 Uiso 1 1 calc R . . . .
C27 C 0.47410(17) 0.54953(13) 0.34753(11) 0.0392(5) Uani 1 1 d . . . . .
H27 H 0.513475 0.505240 0.364320 0.047 Uiso 1 1 calc R . . . .
C117 C 0.86324(19) 0.64681(13) 0.22844(12) 0.0406(5) Uani 1 1 d . . . . .
H117 H 0.880878 0.679266 0.259379 0.049 Uiso 1 1 calc R . . . .
C58 C 0.10255(16) 0.82428(13) 0.34320(12) 0.0365(5) Uani 1 1 d . . . . .
H58 H 0.075477 0.777363 0.360074 0.044 Uiso 1 1 calc R . . . .
C86 C 1.26117(17) 0.58058(14) -0.02232(11) 0.0387(5) Uani 1 1 d . . . . .
H86 H 1.295810 0.621684 -0.043964 0.046 Uiso 1 1 calc R . . . .
C29 C 0.56784(17) 0.64486(14) 0.38318(11) 0.0403(5) Uani 1 1 d . . . . .
H29 H 0.608291 0.600075 0.398425 0.048 Uiso 1 1 calc R . . . .
C85 C 1.15906(18) 0.59696(14) -0.00216(12) 0.0396(5) Uani 1 1 d . . . . .
H85 H 1.124822 0.648418 -0.011847 0.047 Uiso 1 1 calc R . . . .
C111 C 1.01848(18) 0.67704(14) 0.50387(11) 0.0392(5) Uani 1 1 d . . . . .
H111 H 1.011746 0.718849 0.535533 0.047 Uiso 1 1 calc R . . . .
C110 C 1.10708(18) 0.65189(14) 0.46254(12) 0.0406(5) Uani 1 1 d . . . . .
H110 H 1.161281 0.676070 0.465926 0.049 Uiso 1 1 calc R . . . .
C109 C 1.11871(17) 0.59049(15) 0.41500(11) 0.0388(5) Uani 1 1 d . . . . .
H109 H 1.180898 0.572842 0.386982 0.047 Uiso 1 1 calc R . . . .
C54 C 0.20290(18) 0.85737(14) -0.03851(11) 0.0391(5) Uani 1 1 d . . . . .
H54 H 0.262973 0.838788 -0.068701 0.047 Uiso 1 1 calc R . . . .
C25 C 0.34341(16) 0.60035(13) 0.29253(12) 0.0385(5) Uani 1 1 d . . . . .
H25 H 0.293780 0.589805 0.271516 0.046 Uiso 1 1 calc R . . . .
C102 C 0.40108(16) 0.73628(15) 0.09350(12) 0.0404(5) Uani 1 1 d . . . . .
H102 H 0.354511 0.723013 0.070817 0.049 Uiso 1 1 calc R . . . .
C98 C 0.56595(18) 0.93644(14) 0.16773(12) 0.0424(6) Uani 1 1 d . . . . .
H98 H 0.573864 0.991498 0.169726 0.051 Uiso 1 1 calc R . . . .
C59 C 0.10123(19) 0.85168(14) 0.27796(12) 0.0414(5) Uani 1 1 d . . . . .
H59 H 0.073302 0.823656 0.249611 0.050 Uiso 1 1 calc R . . . .
B1 B 0.23297(14) 1.03989(12) 0.26820(10) 0.0202(4) Uani 1 1 d . . . . .
C49 C -0.14922(19) 0.91359(16) 0.09133(12) 0.0440(6) Uani 1 1 d . . . . .
H49 H -0.210450 0.934136 0.119376 0.053 Uiso 1 1 calc R . . . .
C26 C 0.40215(17) 0.53502(14) 0.31839(12) 0.0415(5) Uani 1 1 d . . . . .
H26 H 0.391126 0.480989 0.315323 0.050 Uiso 1 1 calc R . . . .
B2 B 0.76124(14) 0.44456(12) 0.23064(10) 0.0213(4) Uani 1 1 d . . . . .
C50 C -0.1422(2) 0.85099(16) 0.04588(13) 0.0487(6) Uani 1 1 d . . . . .
H50 H -0.198236 0.828522 0.044063 0.058 Uiso 1 1 calc R . . . .
C51 C -0.0549(2) 0.82228(15) 0.00425(13) 0.0467(6) Uani 1 1 d . . . . .
H51 H -0.051074 0.779881 -0.026274 0.056 Uiso 1 1 calc R . . . .
C53 C 0.1206(2) 0.82688(14) -0.03938(12) 0.0424(5) Uani 1 1 d . . . . .
H53 H 0.123717 0.785930 -0.071079 0.051 Uiso 1 1 calc R . . . .
C121 C -0.2162(2) 0.8692(2) 0.35140(14) 0.0600(7) Uani 1 1 d . . . . .
H12A H -0.286155 0.869604 0.353865 0.072 Uiso 0.386(16) 1 calc R . P A 1
H12B H -0.210079 0.914290 0.379296 0.072 Uiso 0.386(16) 1 calc R . P A 1
H12C H -0.227258 0.908848 0.388200 0.072 Uiso 0.614(16) 1 calc R . P A 2
H12D H -0.280546 0.860320 0.345656 0.072 Uiso 0.614(16) 1 calc R . P A 2
C122 C 1.1862(3) 0.6417(3) 0.15745(17) 0.0762(10) Uani 1 1 d . . . . .
H12E H 1.251645 0.648249 0.162634 0.091 Uiso 0.386(16) 1 calc R . P A 3
H12F H 1.193079 0.596256 0.126226 0.091 Uiso 0.386(16) 1 calc R . P A 3
H12G H 1.208994 0.602495 0.119905 0.091 Uiso 0.614(16) 1 calc R . P A 4
H12H H 1.244509 0.653829 0.171076 0.091 Uiso 0.614(16) 1 calc R . P A 4
Cl1A Cl -0.1550(3) 0.9109(8) 0.2762(3) 0.130(2) Uani 0.614(16) 1 d . U P A 2
Cl0A Cl -0.1539(4) 0.7788(3) 0.3747(3) 0.0753(13) Uani 0.614(16) 1 d . U P A 2
Cl14 Cl 1.1192(5) 0.5952(8) 0.2242(5) 0.157(3) Uani 0.614(16) 1 d . U P A 4


_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 C121 1.824(5) . ?
Cl3 C122 1.773(4) . ?
Cl2 C121 1.756(5) . ?
Cl4 C122 1.821(5) . ?
O7 C63 1.369(2) . ?
O7 B2 1.443(2) . ?
O9 C75 1.367(2) . ?
O9 B2 1.449(2) . ?
O3 C15 1.364(2) . ?
O3 B1 1.448(2) . ?
O2 C9 1.365(2) . ?
O2 B1 1.442(2) . ?
O8 C69 1.356(2) . ?
O8 B2 1.450(2) . ?
O1 C3 1.349(2) . ?
O1 B1 1.451(2) . ?
O5 C32 1.388(2) . ?
O5 C43 1.365(2) . ?
O10 C80 1.389(2) . ?
O10 C91 1.365(2) . ?
O12 C104 1.386(2) . ?
O12 C115 1.364(2) . ?
O6 C44 1.390(2) . ?
O6 C55 1.369(3) . ?
O4 C20 1.401(2) . ?
O4 C31 1.380(3) . ?
O11 C92 1.397(2) . ?
O11 C103 1.365(3) . ?
N2 C120 1.353(2) . ?
N2 C116 1.334(3) . ?
N2 B2 1.636(2) . ?
N1 C56 1.355(2) . ?
N1 C60 1.340(3) . ?
N1 B1 1.636(2) . ?
C75 C76 1.415(3) . ?
C75 C74 1.402(3) . ?
C14 C15 1.401(3) . ?
C14 C1 1.531(3) . ?
C14 C19 1.400(3) . ?
C15 C16 1.416(3) . ?
C9 C10 1.410(2) . ?
C9 C8 1.397(2) . ?
C32 C10 1.460(2) . ?
C32 C33 1.362(3) . ?
C10 C11 1.404(2) . ?
C76 C104 1.459(3) . ?
C76 C77 1.401(3) . ?
C16 C44 1.453(3) . ?
C16 C17 1.402(3) . ?
C74 C61 1.538(3) . ?
C74 C79 1.401(3) . ?
C80 C64 1.458(3) . ?
C80 C81 1.364(3) . ?
C33 C34 1.435(2) . ?
C64 C63 1.411(2) . ?
C64 C65 1.403(2) . ?
C69 C68 1.397(3) . ?
C69 C70 1.412(2) . ?
C56 C57 1.381(3) . ?
C104 C105 1.362(3) . ?
C34 C43 1.381(3) . ?
C34 C35 1.428(3) . ?
C8 C13 1.397(3) . ?
C8 C1 1.529(2) . ?
C91 C82 1.381(3) . ?
C91 C90 1.407(3) . ?
C43 C42 1.407(3) . ?
C62 C63 1.398(2) . ?
C62 C61 1.524(2) . ?
C62 C67 1.396(3) . ?
C82 C81 1.434(3) . ?
C82 C83 1.427(3) . ?
C120 C119 1.382(3) . ?
C105 C106 1.428(3) . ?
C68 C61 1.530(2) . ?
C68 C73 1.395(3) . ?
C44 C45 1.361(3) . ?
C65 C66 1.383(3) . ?
C93 C92 1.355(3) . ?
C93 C94 1.428(2) . ?
C106 C107 1.425(3) . ?
C106 C115 1.379(3) . ?
C2 C3 1.396(3) . ?
C2 C1 1.531(2) . ?
C2 C7 1.391(3) . ?
C11 C12 1.384(3) . ?
C77 C78 1.387(3) . ?
C46 C45 1.433(3) . ?
C46 C55 1.378(3) . ?
C46 C47 1.424(3) . ?
C4 C3 1.417(2) . ?
C4 C20 1.457(3) . ?
C4 C5 1.397(3) . ?
C40 C35 1.428(3) . ?
C40 C41 1.431(3) . ?
C40 C39 1.417(3) . ?
C79 C78 1.387(3) . ?
C66 C67 1.387(3) . ?
C107 C108 1.410(3) . ?
C107 C112 1.426(3) . ?
C20 C21 1.354(3) . ?
C115 C114 1.408(3) . ?
C35 C36 1.414(3) . ?
C13 C12 1.390(3) . ?
C21 C22 1.435(3) . ?
C17 C18 1.383(3) . ?
C19 C18 1.388(3) . ?
C88 C83 1.429(3) . ?
C88 C89 1.429(3) . ?
C88 C87 1.418(3) . ?
C70 C92 1.455(3) . ?
C70 C71 1.398(3) . ?
C42 C41 1.365(3) . ?
C7 C6 1.394(3) . ?
C57 C58 1.377(3) . ?
C83 C84 1.416(3) . ?
C55 C54 1.405(3) . ?
C36 C37 1.375(3) . ?
C90 C89 1.366(3) . ?
C94 C103 1.378(3) . ?
C94 C95 1.418(3) . ?
C73 C72 1.394(3) . ?
C31 C22 1.378(3) . ?
C31 C30 1.408(3) . ?
C23 C22 1.424(3) . ?
C23 C24 1.404(3) . ?
C23 C28 1.427(3) . ?
C47 C52 1.427(3) . ?
C47 C48 1.410(3) . ?
C6 C5 1.386(3) . ?
C119 C118 1.377(3) . ?
C37 C38 1.409(3) . ?
C60 C59 1.387(3) . ?
C103 C102 1.412(3) . ?
C108 C109 1.377(3) . ?
C116 C117 1.385(3) . ?
C112 C113 1.430(3) . ?
C112 C111 1.416(3) . ?
C95 C96 1.412(3) . ?
C95 C100 1.426(3) . ?
C96 C97 1.372(3) . ?
C24 C25 1.369(3) . ?
C118 C117 1.383(3) . ?
C39 C38 1.372(3) . ?
C28 C27 1.413(3) . ?
C28 C29 1.425(3) . ?
C84 C85 1.373(3) . ?
C72 C71 1.383(3) . ?
C87 C86 1.373(3) . ?
C100 C101 1.430(4) . ?
C100 C99 1.418(3) . ?
C52 C51 1.412(3) . ?
C52 C53 1.427(4) . ?
C101 C102 1.366(4) . ?
C97 C98 1.420(3) . ?
C99 C98 1.363(4) . ?
C114 C113 1.367(3) . ?
C30 C29 1.367(4) . ?
C48 C49 1.375(3) . ?
C27 C26 1.356(4) . ?
C58 C59 1.387(3) . ?
C86 C85 1.408(3) . ?
C111 C110 1.365(4) . ?
C110 C109 1.406(3) . ?
C54 C53 1.365(4) . ?
C25 C26 1.417(3) . ?
C49 C50 1.403(4) . ?
C50 C51 1.367(4) . ?
C121 Cl1A 1.762(5) . ?
C121 Cl0A 1.722(6) . ?
C122 Cl14 1.716(5) . ?

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
C63 O7 B2 119.89(13) . . ?
C75 O9 B2 118.72(14) . . ?
C15 O3 B1 118.99(13) . . ?
C9 O2 B1 119.85(13) . . ?
C69 O8 B2 124.00(15) . . ?
C3 O1 B1 123.98(14) . . ?
C43 O5 C32 106.22(13) . . ?
C91 O10 C80 106.38(14) . . ?
C115 O12 C104 106.12(15) . . ?
C55 O6 C44 106.25(15) . . ?
C31 O4 C20 105.76(16) . . ?
C103 O11 C92 105.78(16) . . ?
C120 N2 B2 117.26(15) . . ?
C116 N2 C120 119.40(16) . . ?
C116 N2 B2 123.10(15) . . ?
C56 N1 B1 116.79(15) . . ?
C60 N1 C56 119.42(16) . . ?
C60 N1 B1 123.67(15) . . ?
O9 C75 C76 117.94(16) . . ?
O9 C75 C74 122.00(16) . . ?
C74 C75 C76 120.06(16) . . ?
C15 C14 C1 125.16(16) . . ?
C19 C14 C15 118.03(17) . . ?
C19 C14 C1 116.79(17) . . ?
O3 C15 C14 121.86(16) . . ?
O3 C15 C16 117.93(16) . . ?
C14 C15 C16 120.20(16) . . ?
O2 C9 C10 118.70(15) . . ?
O2 C9 C8 120.50(15) . . ?
C8 C9 C10 120.79(16) . . ?
O5 C32 C10 114.65(15) . . ?
C33 C32 O5 110.34(15) . . ?
C33 C32 C10 135.01(16) . . ?
C9 C10 C32 121.68(16) . . ?
C11 C10 C9 118.70(17) . . ?
C11 C10 C32 119.58(16) . . ?
C75 C76 C104 121.21(16) . . ?
C77 C76 C75 119.49(18) . . ?
C77 C76 C104 119.29(17) . . ?
C15 C16 C44 121.80(16) . . ?
C17 C16 C15 119.26(18) . . ?
C17 C16 C44 118.86(17) . . ?
C75 C74 C61 124.65(16) . . ?
C79 C74 C75 118.21(17) . . ?
C79 C74 C61 117.11(17) . . ?
O10 C80 C64 114.71(15) . . ?
C81 C80 O10 110.10(16) . . ?
C81 C80 C64 135.19(17) . . ?
C32 C33 C34 106.90(16) . . ?
C63 C64 C80 121.98(16) . . ?
C65 C64 C80 119.40(16) . . ?
C65 C64 C63 118.62(17) . . ?
O8 C69 C68 120.77(16) . . ?
O8 C69 C70 118.26(17) . . ?
C68 C69 C70 120.89(18) . . ?
N1 C56 C57 121.64(18) . . ?
O12 C104 C76 115.15(16) . . ?
C105 C104 O12 110.29(17) . . ?
C105 C104 C76 134.54(17) . . ?
C43 C34 C33 105.58(16) . . ?
C43 C34 C35 119.64(17) . . ?
C35 C34 C33 134.77(17) . . ?
C9 C8 C1 122.98(16) . . ?
C13 C8 C9 118.76(17) . . ?
C13 C8 C1 118.24(16) . . ?
O10 C91 C82 110.88(16) . . ?
O10 C91 C90 124.91(17) . . ?
C82 C91 C90 124.21(18) . . ?
O5 C43 C34 110.95(16) . . ?
O5 C43 C42 124.66(17) . . ?
C34 C43 C42 124.39(18) . . ?
C63 C62 C61 123.20(16) . . ?
C67 C62 C63 118.69(17) . . ?
C67 C62 C61 118.10(16) . . ?
C91 C82 C81 105.62(16) . . ?
C91 C82 C83 119.71(17) . . ?
C83 C82 C81 134.66(17) . . ?
N2 C120 C119 121.64(18) . . ?
O7 C63 C64 118.66(15) . . ?
O7 C63 C62 120.59(15) . . ?
C62 C63 C64 120.75(16) . . ?
C104 C105 C106 106.94(17) . . ?
C69 C68 C61 121.71(17) . . ?
C73 C68 C69 118.57(17) . . ?
C73 C68 C61 119.41(17) . . ?
C62 C61 C74 114.11(14) . . ?
C62 C61 C68 116.93(15) . . ?
C68 C61 C74 112.82(15) . . ?
O6 C44 C16 114.84(16) . . ?
C45 C44 O6 110.27(17) . . ?
C45 C44 C16 134.86(18) . . ?
C66 C65 C64 120.88(17) . . ?
C92 C93 C94 107.23(18) . . ?
C107 C106 C105 134.56(19) . . ?
C115 C106 C105 105.72(17) . . ?
C115 C106 C107 119.72(18) . . ?
C3 C2 C1 121.91(17) . . ?
C7 C2 C3 118.67(17) . . ?
C7 C2 C1 119.05(17) . . ?
C80 C81 C82 107.01(16) . . ?
C12 C11 C10 120.82(17) . . ?
C78 C77 C76 120.39(18) . . ?
C55 C46 C45 106.01(18) . . ?
C55 C46 C47 119.46(19) . . ?
C47 C46 C45 134.53(19) . . ?
C3 C4 C20 120.57(18) . . ?
C5 C4 C3 118.45(18) . . ?
C5 C4 C20 120.99(17) . . ?
C35 C40 C41 120.43(17) . . ?
C39 C40 C35 118.11(18) . . ?
C39 C40 C41 121.44(18) . . ?
O1 C3 C2 120.74(16) . . ?
O1 C3 C4 118.31(17) . . ?
C2 C3 C4 120.88(18) . . ?
C78 C79 C74 121.98(18) . . ?
C44 C45 C46 106.82(17) . . ?
C65 C66 C67 119.66(17) . . ?
C106 C107 C112 116.95(19) . . ?
C108 C107 C106 123.22(19) . . ?
C108 C107 C112 119.81(19) . . ?
O4 C20 C4 114.81(18) . . ?
C21 C20 O4 110.19(17) . . ?
C21 C20 C4 134.99(17) . . ?
O12 C115 C106 110.93(17) . . ?
O12 C115 C114 124.87(18) . . ?
C106 C115 C114 124.2(2) . . ?
C40 C35 C34 116.75(17) . . ?
C36 C35 C34 123.85(17) . . ?
C36 C35 C40 119.39(17) . . ?
C12 C13 C8 121.25(17) . . ?
C20 C21 C22 107.47(17) . . ?
C8 C1 C14 113.98(14) . . ?
C8 C1 C2 116.79(15) . . ?
C2 C1 C14 113.05(15) . . ?
C18 C17 C16 120.74(18) . . ?
C18 C19 C14 122.26(18) . . ?
C89 C88 C83 120.25(18) . . ?
C87 C88 C83 118.00(19) . . ?
C87 C88 C89 121.74(18) . . ?
C69 C70 C92 120.42(18) . . ?
C71 C70 C69 118.56(18) . . ?
C71 C70 C92 121.01(17) . . ?
C41 C42 C43 116.46(18) . . ?
C2 C7 C6 121.28(19) . . ?
C58 C57 C56 119.16(18) . . ?
C17 C18 C19 119.08(17) . . ?
C82 C83 C88 116.85(18) . . ?
C84 C83 C82 123.76(18) . . ?
C84 C83 C88 119.38(18) . . ?
O6 C55 C46 110.64(17) . . ?
O6 C55 C54 124.9(2) . . ?
C46 C55 C54 124.4(2) . . ?
C37 C36 C35 120.64(19) . . ?
O11 C92 C70 115.29(18) . . ?
C93 C92 O11 110.23(17) . . ?
C93 C92 C70 134.48(17) . . ?
C77 C78 C79 119.41(17) . . ?
C66 C67 C62 121.38(17) . . ?
C89 C90 C91 116.52(18) . . ?
C103 C94 C93 105.69(19) . . ?
C103 C94 C95 120.55(18) . . ?
C95 C94 C93 133.7(2) . . ?
C11 C12 C13 119.65(17) . . ?
C72 C73 C68 121.08(19) . . ?
O4 C31 C30 124.8(2) . . ?
C22 C31 O4 110.73(16) . . ?
C22 C31 C30 124.4(2) . . ?
C42 C41 C40 122.20(17) . . ?
C22 C23 C28 116.9(2) . . ?
C24 C23 C22 123.72(18) . . ?
C24 C23 C28 119.4(2) . . ?
C46 C47 C52 117.2(2) . . ?
C48 C47 C46 123.16(19) . . ?
C48 C47 C52 119.6(2) . . ?
C5 C6 C7 119.53(19) . . ?
C6 C5 C4 120.97(18) . . ?
C90 C89 C88 122.29(18) . . ?
C118 C119 C120 119.08(18) . . ?
C36 C37 C38 120.29(19) . . ?
N1 C60 C59 121.25(19) . . ?
O11 C103 C94 111.05(17) . . ?
O11 C103 C102 125.4(2) . . ?
C94 C103 C102 123.5(2) . . ?
C31 C22 C21 105.83(19) . . ?
C31 C22 C23 119.83(18) . . ?
C23 C22 C21 134.3(2) . . ?
C109 C108 C107 120.1(2) . . ?
N2 C116 C117 121.33(18) . . ?
C107 C112 C113 120.4(2) . . ?
C111 C112 C107 118.1(2) . . ?
C111 C112 C113 121.4(2) . . ?
C94 C95 C100 116.9(2) . . ?
C96 C95 C94 123.44(18) . . ?
C96 C95 C100 119.7(2) . . ?
C97 C96 C95 120.75(19) . . ?
C25 C24 C23 120.41(19) . . ?
C119 C118 C117 118.95(19) . . ?
C38 C39 C40 121.38(19) . . ?
C27 C28 C23 118.5(2) . . ?
C27 C28 C29 121.43(19) . . ?
C29 C28 C23 120.1(2) . . ?
C85 C84 C83 120.7(2) . . ?
C39 C38 C37 120.10(19) . . ?
C71 C72 C73 119.7(2) . . ?
C86 C87 C88 121.4(2) . . ?
C95 C100 C101 120.0(2) . . ?
C99 C100 C95 118.0(2) . . ?
C99 C100 C101 122.02(19) . . ?
C47 C52 C53 120.1(2) . . ?
C51 C52 C47 118.1(2) . . ?
C51 C52 C53 121.8(2) . . ?
C102 C101 C100 122.54(19) . . ?
C96 C97 C98 119.7(2) . . ?
C72 C71 C70 120.88(18) . . ?
C98 C99 C100 121.4(2) . . ?
C113 C114 C115 116.6(2) . . ?
C29 C30 C31 115.9(2) . . ?
C49 C48 C47 120.1(2) . . ?
C114 C113 C112 122.0(2) . . ?
C26 C27 C28 121.2(2) . . ?
C118 C117 C116 119.6(2) . . ?
C57 C58 C59 119.17(19) . . ?
C87 C86 C85 120.1(2) . . ?
C30 C29 C28 122.79(19) . . ?
C84 C85 C86 120.3(2) . . ?
C110 C111 C112 121.1(2) . . ?
C111 C110 C109 120.5(2) . . ?
C108 C109 C110 120.4(2) . . ?
C53 C54 C55 116.5(2) . . ?
C24 C25 C26 120.5(2) . . ?
C101 C102 C103 116.4(2) . . ?
C99 C98 C97 120.4(2) . . ?
C58 C59 C60 119.3(2) . . ?
O3 B1 O1 113.57(15) . . ?
O3 B1 N1 107.77(14) . . ?
O2 B1 O3 113.62(14) . . ?
O2 B1 O1 115.20(15) . . ?
O2 B1 N1 103.79(13) . . ?
O1 B1 N1 101.26(13) . . ?
C48 C49 C50 120.6(3) . . ?
C27 C26 C25 120.1(2) . . ?
O7 B2 O9 113.31(14) . . ?
O7 B2 O8 115.29(15) . . ?
O7 B2 N2 104.23(14) . . ?
O9 B2 O8 113.38(15) . . ?
O9 B2 N2 107.55(14) . . ?
O8 B2 N2 101.59(13) . . ?
C51 C50 C49 120.1(2) . . ?
C50 C51 C52 121.4(2) . . ?
C54 C53 C52 122.3(2) . . ?
Cl2 C121 Cl1 109.6(3) . . ?
Cl0A C121 Cl1A 113.5(3) . . ?
Cl3 C122 Cl4 105.9(2) . . ?
Cl14 C122 Cl3 116.7(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 3.405
_oxdiff_exptl_absorpt_empirical_full_min 0.496
