# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_BiCz-1
_database_code_depnum_ccdc_archive 'CCDC 2151609'
loop_
_audit_author_name
_audit_author_address
'Takuma Yasuda'
;Kyushu University
Japan
;
_audit_update_record             
;
2022-02-12 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_audit_creation_date             2021-10-04
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            BiCz-1
_chemical_name_systematic        BiCz-1
_chemical_formula_moiety         'C H Cl3, C60 H72 N2'
_chemical_formula_sum            'C61 H73 Cl3 N2'
_chemical_formula_weight         940.56
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'third times'
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'
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'

_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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   24.6858(7)
_cell_length_b                   14.8258(6)
_cell_length_c                   30.0949(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11014.3(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17332
_cell_measurement_temperature    90
_cell_measurement_theta_max      76.1420
_cell_measurement_theta_min      2.8800
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.716
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.114a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            36489
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.160
_diffrn_reflns_theta_min         2.937
_diffrn_ambient_temperature      90
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00  59.00   0.50   30.00    --   46.17 -93.00-155.00   60
  2  ω   -104.00 -29.00   0.50   30.00    -- -102.00  93.00 -43.00  150
  3  ω    104.00 157.00   0.50   30.00    --  104.15  30.00 154.00  106
  4  ω     32.00  94.00   0.50   30.00    --  104.15-129.00 132.00  124
  5  ω   -102.00 -64.00   0.50   30.00    --  -46.17-140.00 -40.00   76
  6  ω    -18.00  28.00   0.50   30.00    --  -46.17  19.00  60.00   92
  7  ω   -114.00 -42.00   0.50   30.00    --  -46.17 -57.00 120.00  144
  8  ω     20.00  49.00   0.50   30.00    --   46.17-125.00 -30.00   58
  9  ω    -64.00 -38.00   0.50   30.00    -- -102.00  61.00  60.00   52
 10  ω    -70.00 -41.00   0.50   30.00    -- -102.00  61.00 -90.00   58
 11  ω    -69.00 -43.00   0.50   30.00    -- -102.00  61.00-180.00   52
 12  ω    -69.00 -44.00   0.50   30.00    -- -102.00  61.00  90.00   50
 13  ω     49.00  75.00   0.50   30.00    --  104.15 -61.00-150.00   52
 14  ω     39.00  72.00   0.50   30.00    --  104.15 -61.00  90.00   66
 15  ω     38.00  75.00   0.50   30.00    --  104.15 -61.00 -90.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0065445000
_diffrn_orient_matrix_UB_12      -0.0166149000
_diffrn_orient_matrix_UB_13      0.0501972000
_diffrn_orient_matrix_UB_21      -0.0232370000
_diffrn_orient_matrix_UB_22      -0.0943830000
_diffrn_orient_matrix_UB_23      -0.0096934000
_diffrn_orient_matrix_UB_31      0.0575851000
_diffrn_orient_matrix_UB_32      -0.0401680000
_diffrn_orient_matrix_UB_33      0.0019933000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8278
_reflns_number_total             10803
_reflns_odcompleteness_completeness 98.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.114a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.114a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.114a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00040(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         10803
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0886
_refine_ls_restrained_S_all      1.214
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2845
_refine_ls_wR_factor_ref         0.2999
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C66(H66)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C9(H9), C24(H24), C44(H44), C18(H18), C31(H31), C45(H45), C17(H17),
 C6(H6), C14(H14), C41(H41), C7(H7), C15(H15), C29(H29), C42(H42), C38(H38),
 C36(H36), C35(H35)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C21(H21A,H21B,
 H21C), C57(H57A,H57B,H57C), C22(H22A,H22B,H22C), C59(H59A,H59B,H59C), C51(H51A,
 H51B,H51C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C47(H47A,H47B,H47C),
 C52(H52A,H52B,H52C), C48(H48A,H48B,H48C), C63(H63A,H63B,H63C), C49(H49A,H49B,
 H49C), C64(H64A,H64B,H64C), C53(H53A,H53B,H53C), C65(H65A,H65B,H65C)
;
_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 0.87090(5) 0.70912(10) 0.52442(4) 0.0662(4) Uani 1 1 d . . . . .
Cl3 Cl 0.95897(5) 0.66269(9) 0.58266(5) 0.0714(4) Uani 1 1 d . . . . .
Cl2 Cl 0.95954(6) 0.83604(10) 0.53683(4) 0.0774(4) Uani 1 1 d . . . . .
N33 N 0.69386(9) 0.63315(17) 0.60405(8) 0.0219(5) Uani 1 1 d . . . . .
N4 N 0.73996(9) 0.83167(17) 0.63759(7) 0.0216(5) Uani 1 1 d . . . . .
C13 C 0.71019(11) 0.85284(19) 0.59804(9) 0.0217(6) Uani 1 1 d . . . . .
C28 C 0.60884(11) 0.6645(2) 0.57789(9) 0.0231(6) Uani 1 1 d . . . . .
C40 C 0.73708(11) 0.6142(2) 0.63419(9) 0.0228(6) Uani 1 1 d . . . . .
C26 C 0.74623(12) 0.7811(2) 0.75486(9) 0.0251(6) Uani 1 1 d . . . . .
H26 H 0.772483 0.788827 0.777626 0.030 Uiso 1 1 calc R U . . .
C10 C 0.80497(11) 0.84770(19) 0.69075(9) 0.0215(6) Uani 1 1 d . . . . .
C9 C 0.85622(11) 0.8722(2) 0.70706(9) 0.0231(6) Uani 1 1 d . . . . .
H9 H 0.864759 0.862656 0.737480 0.028 Uiso 1 1 calc R U . . .
C11 C 0.75748(11) 0.8092(2) 0.71120(9) 0.0215(6) Uani 1 1 d . . . . .
C24 C 0.65949(11) 0.7290(2) 0.72953(9) 0.0239(6) Uani 1 1 d . . . . .
H24 H 0.625815 0.701077 0.736165 0.029 Uiso 1 1 calc R U . . .
C25 C 0.69654(11) 0.7420(2) 0.76447(9) 0.0240(6) Uani 1 1 d . . . . .
C44 C 0.76889(12) 0.5559(2) 0.70404(10) 0.0252(6) Uani 1 1 d . . . . .
H44 H 0.761391 0.526298 0.731355 0.030 Uiso 1 1 calc R U . . .
C12 C 0.71871(11) 0.7991(2) 0.67751(9) 0.0219(6) Uani 1 1 d . . . . .
C39 C 0.63752(11) 0.6125(2) 0.54440(9) 0.0248(6) Uani 1 1 d . . . . .
C18 C 0.66504(11) 0.9067(2) 0.60003(9) 0.0242(6) Uani 1 1 d . . . . .
H18 H 0.654219 0.931686 0.627703 0.029 Uiso 1 1 calc R U . . .
C31 C 0.57810(11) 0.7655(2) 0.65018(9) 0.0232(6) Uani 1 1 d . . . . .
H31 H 0.566676 0.798899 0.675432 0.028 Uiso 1 1 calc R U . . .
C5 C 0.79272(11) 0.8611(2) 0.64568(9) 0.0223(6) Uani 1 1 d . . . . .
C34 C 0.68953(11) 0.5960(2) 0.56132(9) 0.0232(6) Uani 1 1 d . . . . .
C45 C 0.72678(11) 0.5713(2) 0.67441(9) 0.0242(6) Uani 1 1 d . . . . .
H45 H 0.691024 0.552641 0.681598 0.029 Uiso 1 1 calc R U . . .
C27 C 0.64494(11) 0.6767(2) 0.61379(9) 0.0220(6) Uani 1 1 d . . . . .
C17 C 0.63499(11) 0.9251(2) 0.56213(9) 0.0235(6) Uani 1 1 d . . . . .
H17 H 0.603806 0.962385 0.564230 0.028 Uiso 1 1 calc R U . . .
C23 C 0.66938(11) 0.7548(2) 0.68569(9) 0.0217(6) Uani 1 1 d . . . . .
C8 C 0.89453(11) 0.9103(2) 0.67881(10) 0.0241(6) Uani 1 1 d . . . . .
C32 C 0.63057(11) 0.73130(19) 0.65010(9) 0.0216(6) Uani 1 1 d . . . . .
C6 C 0.82996(11) 0.8997(2) 0.61661(9) 0.0236(6) Uani 1 1 d . . . . .
H6 H 0.821481 0.908930 0.586158 0.028 Uiso 1 1 calc R U . . .
C14 C 0.72713(11) 0.8186(2) 0.55698(9) 0.0234(6) Uani 1 1 d . . . . .
H14 H 0.758951 0.782783 0.554964 0.028 Uiso 1 1 calc R U . . .
C30 C 0.54107(11) 0.7538(2) 0.61547(10) 0.0254(6) Uani 1 1 d . . . . .
C41 C 0.78962(11) 0.6383(2) 0.62351(10) 0.0250(6) Uani 1 1 d . . . . .
H41 H 0.797164 0.665314 0.595568 0.030 Uiso 1 1 calc R U . . .
C7 C 0.88021(11) 0.9244(2) 0.63400(10) 0.0248(6) Uani 1 1 d . . . . .
H7 H 0.905892 0.952004 0.614800 0.030 Uiso 1 1 calc R U . . .
C43 C 0.82191(12) 0.5827(2) 0.69484(10) 0.0268(6) Uani 1 1 d . . . . .
C15 C 0.69686(12) 0.8375(2) 0.51928(9) 0.0248(6) Uani 1 1 d . . . . .
H15 H 0.708647 0.814220 0.491509 0.030 Uiso 1 1 calc R U . . .
C29 C 0.55748(12) 0.7034(2) 0.57868(10) 0.0261(6) Uani 1 1 d . . . . .
H29 H 0.533648 0.695657 0.554188 0.031 Uiso 1 1 calc R U . . .
C42 C 0.83155(11) 0.6230(2) 0.65362(10) 0.0281(6) Uani 1 1 d . . . . .
H42 H 0.867402 0.640363 0.645957 0.034 Uiso 1 1 calc R U . . .
C38 C 0.62294(12) 0.5793(2) 0.50277(10) 0.0272(6) Uani 1 1 d . . . . .
H38 H 0.587560 0.589987 0.491529 0.033 Uiso 1 1 calc R U . . .
C36 C 0.71188(13) 0.5158(2) 0.49573(10) 0.0298(7) Uani 1 1 d . . . . .
H36 H 0.737422 0.482603 0.478678 0.036 Uiso 1 1 calc R U . . .
C16 C 0.65008(12) 0.8892(2) 0.52056(9) 0.0245(6) Uani 1 1 d . . . . .
C37 C 0.66020(13) 0.5303(2) 0.47755(10) 0.0292(7) Uani 1 1 d . . . . .
C54 C 0.48523(11) 0.7980(2) 0.61861(10) 0.0290(7) Uani 1 1 d . . . . .
C35 C 0.72769(12) 0.5470(2) 0.53715(9) 0.0263(6) Uani 1 1 d . . . . .
H35 H 0.762913 0.535608 0.548549 0.032 Uiso 1 1 calc R U . . .
C19 C 0.61670(12) 0.9046(2) 0.47851(9) 0.0281(7) Uani 1 1 d . . . . .
C62 C 0.95142(12) 0.9365(2) 0.69444(10) 0.0298(7) Uani 1 1 d . . . . .
C58 C 0.68115(12) 0.7078(2) 0.81107(10) 0.0310(7) Uani 1 1 d . . . . .
C46 C 0.86730(12) 0.5667(2) 0.72886(10) 0.0302(7) Uani 1 1 d . . . . .
C20 C 0.56516(13) 0.9587(3) 0.48715(11) 0.0345(7) Uani 1 1 d . . . . .
H20A H 0.542520 0.926571 0.508720 0.052 Uiso 1 1 calc R U . . .
H20B H 0.545130 0.966018 0.459268 0.052 Uiso 1 1 calc R U . . .
H20C H 0.574744 1.018131 0.498999 0.052 Uiso 1 1 calc R U . . .
C55 C 0.49095(13) 0.8988(2) 0.63017(12) 0.0344(7) Uani 1 1 d . . . . .
H55A H 0.506859 0.905007 0.659851 0.052 Uiso 1 1 calc R U . . .
H55B H 0.455153 0.927379 0.629727 0.052 Uiso 1 1 calc R U . . .
H55C H 0.514479 0.928176 0.608291 0.052 Uiso 1 1 calc R U . . .
C56 C 0.45341(13) 0.7910(3) 0.57499(11) 0.0373(8) Uani 1 1 d . . . . .
H56A H 0.474195 0.819286 0.550998 0.056 Uiso 1 1 calc R U . . .
H56B H 0.418525 0.821851 0.578217 0.056 Uiso 1 1 calc R U . . .
H56C H 0.447178 0.727332 0.567866 0.056 Uiso 1 1 calc R U . . .
C50 C 0.64779(15) 0.4934(3) 0.43102(10) 0.0379(8) Uani 1 1 d . . . . .
C21 C 0.60099(14) 0.8130(3) 0.45872(12) 0.0381(8) Uani 1 1 d . . . . .
H21A H 0.633800 0.777626 0.453002 0.057 Uiso 1 1 calc R U . . .
H21B H 0.581373 0.822320 0.430785 0.057 Uiso 1 1 calc R U . . .
H21C H 0.577770 0.780473 0.479714 0.057 Uiso 1 1 calc R U . . .
C57 C 0.45253(12) 0.7501(3) 0.65514(11) 0.0367(8) Uani 1 1 d . . . . .
H57A H 0.447187 0.686791 0.646935 0.055 Uiso 1 1 calc R U . . .
H57B H 0.417231 0.779624 0.658443 0.055 Uiso 1 1 calc R U . . .
H57C H 0.472337 0.753464 0.683311 0.055 Uiso 1 1 calc R U . . .
C22 C 0.65074(14) 0.9570(3) 0.44395(11) 0.0389(8) Uani 1 1 d . . . . .
H22A H 0.660542 1.016108 0.456054 0.058 Uiso 1 1 calc R U . . .
H22B H 0.629517 0.965040 0.416720 0.058 Uiso 1 1 calc R U . . .
H22C H 0.683744 0.922892 0.437167 0.058 Uiso 1 1 calc R U . . .
C59 C 0.72548(14) 0.7284(3) 0.84538(10) 0.0372(8) Uani 1 1 d . . . . .
H59A H 0.758927 0.697058 0.837011 0.056 Uiso 1 1 calc R U . . .
H59B H 0.713717 0.707644 0.874764 0.056 Uiso 1 1 calc R U . . .
H59C H 0.732100 0.793505 0.846283 0.056 Uiso 1 1 calc R U . . .
C51 C 0.65987(15) 0.3927(3) 0.42894(12) 0.0425(9) Uani 1 1 d . . . . .
H51A H 0.698484 0.382518 0.434630 0.064 Uiso 1 1 calc R U . . .
H51B H 0.650558 0.369595 0.399392 0.064 Uiso 1 1 calc R U . . .
H51C H 0.638345 0.361096 0.451448 0.064 Uiso 1 1 calc R U . . .
C60 C 0.67322(18) 0.6051(3) 0.80957(12) 0.0462(9) Uani 1 1 d . . . . .
H60A H 0.645646 0.590120 0.787332 0.069 Uiso 1 1 calc R U . . .
H60B H 0.661430 0.583634 0.838809 0.069 Uiso 1 1 calc R U . . .
H60C H 0.707518 0.576001 0.801601 0.069 Uiso 1 1 calc R U . . .
C61 C 0.62851(14) 0.7542(3) 0.82577(11) 0.0448(9) Uani 1 1 d . . . . .
H61A H 0.633822 0.819669 0.826064 0.067 Uiso 1 1 calc R U . . .
H61B H 0.618726 0.733572 0.855651 0.067 Uiso 1 1 calc R U . . .
H61C H 0.599380 0.738871 0.804965 0.067 Uiso 1 1 calc R U . . .
C47 C 0.87468(15) 0.4668(3) 0.73618(14) 0.0438(9) Uani 1 1 d . . . . .
H47A H 0.841222 0.441174 0.748341 0.066 Uiso 1 1 calc R U . . .
H47B H 0.904466 0.456780 0.757139 0.066 Uiso 1 1 calc R U . . .
H47C H 0.883150 0.437521 0.707824 0.066 Uiso 1 1 calc R U . . .
C52 C 0.58869(18) 0.5080(4) 0.41800(14) 0.0619(14) Uani 1 1 d . . . . .
H52A H 0.565194 0.474405 0.438371 0.093 Uiso 1 1 calc R U . . .
H52B H 0.582911 0.486506 0.387568 0.093 Uiso 1 1 calc R U . . .
H52C H 0.580021 0.572402 0.419685 0.093 Uiso 1 1 calc R U . . .
C48 C 0.92233(14) 0.6062(3) 0.71279(15) 0.0505(10) Uani 1 1 d . . . . .
H48A H 0.931678 0.580207 0.683855 0.076 Uiso 1 1 calc R U . . .
H48B H 0.950688 0.591491 0.734389 0.076 Uiso 1 1 calc R U . . .
H48C H 0.919266 0.671894 0.710007 0.076 Uiso 1 1 calc R U . . .
C63 C 0.96218(15) 1.0354(3) 0.68487(15) 0.0501(10) Uani 1 1 d . . . . .
H63A H 0.958092 1.046710 0.652967 0.075 Uiso 1 1 calc R U . . .
H63B H 0.999123 1.050726 0.694089 0.075 Uiso 1 1 calc R U . . .
H63C H 0.936267 1.072602 0.701387 0.075 Uiso 1 1 calc R U . . .
C49 C 0.85343(17) 0.6144(3) 0.77288(13) 0.0519(10) Uani 1 1 d . . . . .
H49A H 0.847586 0.678800 0.767328 0.078 Uiso 1 1 calc R U . . .
H49B H 0.883448 0.606799 0.793865 0.078 Uiso 1 1 calc R U . . .
H49C H 0.820442 0.587952 0.785465 0.078 Uiso 1 1 calc R U . . .
C64 C 0.95994(15) 0.9175(4) 0.74366(13) 0.0525(11) Uani 1 1 d . . . . .
H64A H 0.935101 0.954772 0.761206 0.079 Uiso 1 1 calc R U . . .
H64B H 0.997400 0.931827 0.751795 0.079 Uiso 1 1 calc R U . . .
H64C H 0.952798 0.853613 0.749651 0.079 Uiso 1 1 calc R U . . .
C53 C 0.6844(2) 0.5416(3) 0.39715(13) 0.0609(12) Uani 1 1 d . . . . .
H53A H 0.679200 0.606998 0.399596 0.091 Uiso 1 1 calc R U . . .
H53B H 0.674862 0.521925 0.367059 0.091 Uiso 1 1 calc R U . . .
H53C H 0.722329 0.526743 0.403200 0.091 Uiso 1 1 calc R U . . .
C65 C 0.99271(14) 0.8782(4) 0.66844(15) 0.0522(11) Uani 1 1 d . . . . .
H65A H 0.988096 0.814680 0.676597 0.078 Uiso 1 1 calc R U . . .
H65B H 1.029587 0.897603 0.675807 0.078 Uiso 1 1 calc R U . . .
H65C H 0.986586 0.885455 0.636466 0.078 Uiso 1 1 calc R U . . .
C66 C 0.9192(2) 0.7516(3) 0.56215(15) 0.0608(12) Uani 1 1 d . . . . .
H66 H 0.899402 0.779501 0.587694 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C66 1.762(6) . ?
Cl3 C66 1.756(5) . ?
Cl2 C66 1.772(5) . ?
N33 C40 1.428(3) . ?
N33 C34 1.403(4) . ?
N33 C27 1.400(4) . ?
N4 C13 1.434(3) . ?
N4 C12 1.397(4) . ?
N4 C5 1.395(3) . ?
C13 C18 1.372(4) . ?
C13 C14 1.400(4) . ?
C28 C39 1.453(4) . ?
C28 C27 1.412(4) . ?
C28 C29 1.393(4) . ?
C40 C45 1.391(4) . ?
C40 C41 1.383(4) . ?
C26 H26 0.9500 . ?
C26 C11 1.406(4) . ?
C26 C25 1.387(4) . ?
C10 C9 1.405(4) . ?
C10 C11 1.442(4) . ?
C10 C5 1.404(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.392(4) . ?
C11 C12 1.402(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.407(4) . ?
C24 C23 1.395(4) . ?
C25 C58 1.539(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(4) . ?
C44 C43 1.396(4) . ?
C12 C23 1.405(4) . ?
C39 C34 1.403(4) . ?
C39 C38 1.393(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.388(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(4) . ?
C31 C30 1.399(4) . ?
C5 C6 1.392(4) . ?
C34 C35 1.394(4) . ?
C45 H45 0.9500 . ?
C27 C32 1.406(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.409(4) . ?
C23 C32 1.478(4) . ?
C8 C7 1.410(4) . ?
C8 C62 1.531(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(4) . ?
C30 C29 1.396(4) . ?
C30 C54 1.530(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(4) . ?
C7 H7 0.9500 . ?
C43 C42 1.398(4) . ?
C43 C46 1.536(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(4) . ?
C29 H29 0.9500 . ?
C42 H42 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.396(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.405(4) . ?
C36 C35 1.386(4) . ?
C16 C19 1.527(4) . ?
C37 C50 1.534(4) . ?
C54 C55 1.540(5) . ?
C54 C56 1.534(4) . ?
C54 C57 1.538(5) . ?
C35 H35 0.9500 . ?
C19 C20 1.526(4) . ?
C19 C21 1.533(5) . ?
C19 C22 1.546(5) . ?
C62 C63 1.517(5) . ?
C62 C64 1.522(5) . ?
C62 C65 1.549(5) . ?
C58 C59 1.535(4) . ?
C58 C60 1.535(6) . ?
C58 C61 1.536(5) . ?
C46 C47 1.508(5) . ?
C46 C48 1.556(5) . ?
C46 C49 1.540(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C50 C51 1.525(5) . ?
C50 C52 1.526(5) . ?
C50 C53 1.538(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66 1.0000 . ?

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
C34 N33 C40 124.2(2) . . ?
C27 N33 C40 127.0(2) . . ?
C27 N33 C34 107.9(2) . . ?
C12 N4 C13 126.7(2) . . ?
C5 N4 C13 123.7(2) . . ?
C5 N4 C12 108.0(2) . . ?
C18 C13 N4 120.5(3) . . ?
C18 C13 C14 119.5(3) . . ?
C14 C13 N4 120.0(3) . . ?
C27 C28 C39 106.9(2) . . ?
C29 C28 C39 132.4(3) . . ?
C29 C28 C27 120.6(3) . . ?
C45 C40 N33 120.4(2) . . ?
C41 C40 N33 120.1(3) . . ?
C41 C40 C45 119.5(3) . . ?
C11 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C11 119.6(3) . . ?
C9 C10 C11 133.3(3) . . ?
C5 C10 C9 119.7(3) . . ?
C5 C10 C11 107.0(2) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C26 C11 C10 132.6(3) . . ?
C12 C11 C26 120.6(3) . . ?
C12 C11 C10 106.8(2) . . ?
C25 C24 H24 118.1 . . ?
C23 C24 H24 118.1 . . ?
C23 C24 C25 123.8(3) . . ?
C26 C25 C24 118.4(3) . . ?
C26 C25 C58 123.1(3) . . ?
C24 C25 C58 118.4(3) . . ?
C45 C44 H44 119.1 . . ?
C45 C44 C43 121.9(3) . . ?
C43 C44 H44 119.1 . . ?
N4 C12 C11 109.2(2) . . ?
N4 C12 C23 129.6(3) . . ?
C11 C12 C23 121.0(3) . . ?
C34 C39 C28 106.7(2) . . ?
C38 C39 C28 133.3(3) . . ?
C38 C39 C34 120.1(3) . . ?
C13 C18 H18 119.6 . . ?
C13 C18 C17 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C32 C31 H31 117.9 . . ?
C32 C31 C30 124.2(3) . . ?
C30 C31 H31 117.9 . . ?
N4 C5 C10 109.0(2) . . ?
C6 C5 N4 129.5(3) . . ?
C6 C5 C10 121.5(3) . . ?
C39 C34 N33 109.5(2) . . ?
C35 C34 N33 129.1(3) . . ?
C35 C34 C39 121.3(3) . . ?
C40 C45 H45 120.1 . . ?
C44 C45 C40 119.8(3) . . ?
C44 C45 H45 120.1 . . ?
N33 C27 C28 109.0(2) . . ?
N33 C27 C32 130.2(2) . . ?
C32 C27 C28 120.6(3) . . ?
C18 C17 H17 119.5 . . ?
C18 C17 C16 120.9(3) . . ?
C16 C17 H17 119.5 . . ?
C24 C23 C12 116.4(2) . . ?
C24 C23 C32 120.5(3) . . ?
C12 C23 C32 123.0(2) . . ?
C9 C8 C7 118.3(3) . . ?
C9 C8 C62 122.6(3) . . ?
C7 C8 C62 119.1(3) . . ?
C31 C32 C27 116.5(2) . . ?
C31 C32 C23 121.1(3) . . ?
C27 C32 C23 122.4(2) . . ?
C5 C6 H6 121.3 . . ?
C5 C6 C7 117.4(3) . . ?
C7 C6 H6 121.3 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C31 C30 C54 119.3(3) . . ?
C29 C30 C31 118.0(3) . . ?
C29 C30 C54 122.7(3) . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C8 C7 H7 118.6 . . ?
C6 C7 C8 122.8(3) . . ?
C6 C7 H7 118.6 . . ?
C44 C43 C42 117.2(3) . . ?
C44 C43 C46 120.5(3) . . ?
C42 C43 C46 122.2(3) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 C14 122.5(3) . . ?
C16 C15 H15 118.7 . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C41 C42 C43 121.3(3) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C39 C38 H38 119.9 . . ?
C39 C38 C37 120.2(3) . . ?
C37 C38 H38 119.9 . . ?
C37 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?
C35 C36 C37 123.7(3) . . ?
C17 C16 C19 122.4(3) . . ?
C15 C16 C17 117.0(3) . . ?
C15 C16 C19 120.6(3) . . ?
C38 C37 C36 117.8(3) . . ?
C38 C37 C50 123.4(3) . . ?
C36 C37 C50 118.8(3) . . ?
C30 C54 C55 110.3(2) . . ?
C30 C54 C56 112.3(3) . . ?
C30 C54 C57 108.6(3) . . ?
C56 C54 C55 107.8(3) . . ?
C56 C54 C57 108.2(3) . . ?
C57 C54 C55 109.6(3) . . ?
C34 C35 H35 121.5 . . ?
C36 C35 C34 116.9(3) . . ?
C36 C35 H35 121.5 . . ?
C16 C19 C21 109.0(3) . . ?
C16 C19 C22 109.8(2) . . ?
C20 C19 C16 112.8(3) . . ?
C20 C19 C21 108.7(3) . . ?
C20 C19 C22 107.7(3) . . ?
C21 C19 C22 108.7(3) . . ?
C8 C62 C65 107.9(3) . . ?
C63 C62 C8 110.3(3) . . ?
C63 C62 C64 109.8(3) . . ?
C63 C62 C65 109.2(3) . . ?
C64 C62 C8 112.2(3) . . ?
C64 C62 C65 107.3(3) . . ?
C59 C58 C25 111.8(3) . . ?
C59 C58 C61 108.7(3) . . ?
C60 C58 C25 109.4(3) . . ?
C60 C58 C59 107.9(3) . . ?
C60 C58 C61 110.2(3) . . ?
C61 C58 C25 108.9(3) . . ?
C43 C46 C48 111.8(3) . . ?
C43 C46 C49 109.9(3) . . ?
C47 C46 C43 109.7(3) . . ?
C47 C46 C48 108.0(3) . . ?
C47 C46 C49 110.6(3) . . ?
C49 C46 C48 106.8(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C37 C50 C53 108.8(3) . . ?
C51 C50 C37 110.4(3) . . ?
C51 C50 C52 108.4(3) . . ?
C51 C50 C53 108.3(3) . . ?
C52 C50 C37 112.0(3) . . ?
C52 C50 C53 109.0(4) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Cl1 C66 Cl2 110.8(3) . . ?
Cl1 C66 H66 108.2 . . ?
Cl3 C66 Cl1 109.6(3) . . ?
Cl3 C66 Cl2 111.5(3) . . ?
Cl3 C66 H66 108.2 . . ?
Cl2 C66 H66 108.2 . . ?

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
N33 C40 C45 C44 -177.9(3) . . . . ?
N33 C40 C41 C42 177.5(3) . . . . ?
N33 C34 C35 C36 178.1(3) . . . . ?
N33 C27 C32 C31 179.7(3) . . . . ?
N33 C27 C32 C23 2.1(5) . . . . ?
N4 C13 C18 C17 -177.9(3) . . . . ?
N4 C13 C14 C15 178.0(3) . . . . ?
N4 C12 C23 C24 179.3(3) . . . . ?
N4 C12 C23 C32 2.5(5) . . . . ?
N4 C5 C6 C7 178.9(3) . . . . ?
C13 N4 C12 C11 -164.6(3) . . . . ?
C13 N4 C12 C23 21.0(5) . . . . ?
C13 N4 C5 C10 165.9(3) . . . . ?
C13 N4 C5 C6 -12.9(5) . . . . ?
C13 C18 C17 C16 -0.2(5) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C28 C39 C34 N33 1.6(3) . . . . ?
C28 C39 C34 C35 179.9(3) . . . . ?
C28 C39 C38 C37 180.0(3) . . . . ?
C28 C27 C32 C31 5.2(4) . . . . ?
C28 C27 C32 C23 -172.5(3) . . . . ?
C40 N33 C34 C39 167.4(3) . . . . ?
C40 N33 C34 C35 -10.7(5) . . . . ?
C40 N33 C27 C28 -167.2(3) . . . . ?
C40 N33 C27 C32 17.7(5) . . . . ?
C40 C41 C42 C43 0.6(5) . . . . ?
C26 C11 C12 N4 -179.7(3) . . . . ?
C26 C11 C12 C23 -4.7(4) . . . . ?
C26 C25 C58 C59 4.0(4) . . . . ?
C26 C25 C58 C60 -115.5(3) . . . . ?
C26 C25 C58 C61 124.1(3) . . . . ?
C10 C9 C8 C7 0.8(4) . . . . ?
C10 C9 C8 C62 -178.7(3) . . . . ?
C10 C11 C12 N4 -1.4(3) . . . . ?
C10 C11 C12 C23 173.6(3) . . . . ?
C10 C5 C6 C7 0.3(4) . . . . ?
C9 C10 C11 C26 -1.3(6) . . . . ?
C9 C10 C11 C12 -179.4(3) . . . . ?
C9 C10 C5 N4 179.9(3) . . . . ?
C9 C10 C5 C6 -1.2(4) . . . . ?
C9 C8 C7 C6 -1.7(4) . . . . ?
C9 C8 C62 C63 -123.9(3) . . . . ?
C9 C8 C62 C64 -1.0(5) . . . . ?
C9 C8 C62 C65 117.0(3) . . . . ?
C11 C26 C25 C24 2.1(4) . . . . ?
C11 C26 C25 C58 178.9(3) . . . . ?
C11 C10 C9 C8 -178.8(3) . . . . ?
C11 C10 C5 N4 -0.5(3) . . . . ?
C11 C10 C5 C6 178.4(3) . . . . ?
C11 C12 C23 C24 5.4(4) . . . . ?
C11 C12 C23 C32 -171.3(3) . . . . ?
C24 C25 C58 C59 -179.2(3) . . . . ?
C24 C25 C58 C60 61.3(4) . . . . ?
C24 C25 C58 C61 -59.1(4) . . . . ?
C24 C23 C32 C31 63.7(4) . . . . ?
C24 C23 C32 C27 -118.8(3) . . . . ?
C25 C26 C11 C10 -177.0(3) . . . . ?
C25 C26 C11 C12 0.8(4) . . . . ?
C25 C24 C23 C12 -2.5(4) . . . . ?
C25 C24 C23 C32 174.4(3) . . . . ?
C44 C43 C42 C41 1.9(5) . . . . ?
C44 C43 C46 C47 63.2(4) . . . . ?
C44 C43 C46 C48 -177.0(3) . . . . ?
C44 C43 C46 C49 -58.6(4) . . . . ?
C12 N4 C13 C18 50.0(4) . . . . ?
C12 N4 C13 C14 -130.1(3) . . . . ?
C12 N4 C5 C10 -0.3(3) . . . . ?
C12 N4 C5 C6 -179.1(3) . . . . ?
C12 C23 C32 C31 -119.7(3) . . . . ?
C12 C23 C32 C27 57.9(4) . . . . ?
C39 C28 C27 N33 -1.1(3) . . . . ?
C39 C28 C27 C32 174.5(3) . . . . ?
C39 C28 C29 C30 -177.4(3) . . . . ?
C39 C34 C35 C36 0.2(4) . . . . ?
C39 C38 C37 C36 0.4(5) . . . . ?
C39 C38 C37 C50 -178.5(3) . . . . ?
C18 C13 C14 C15 -2.0(4) . . . . ?
C18 C17 C16 C15 -1.9(4) . . . . ?
C18 C17 C16 C19 177.3(3) . . . . ?
C31 C30 C29 C28 1.8(4) . . . . ?
C31 C30 C54 C55 50.6(4) . . . . ?
C31 C30 C54 C56 171.0(3) . . . . ?
C31 C30 C54 C57 -69.5(4) . . . . ?
C5 N4 C13 C18 -113.6(3) . . . . ?
C5 N4 C13 C14 66.3(4) . . . . ?
C5 N4 C12 C11 1.1(3) . . . . ?
C5 N4 C12 C23 -173.3(3) . . . . ?
C5 C10 C9 C8 0.6(4) . . . . ?
C5 C10 C11 C26 179.2(3) . . . . ?
C5 C10 C11 C12 1.2(3) . . . . ?
C5 C6 C7 C8 1.2(4) . . . . ?
C34 N33 C40 C45 -116.7(3) . . . . ?
C34 N33 C40 C41 63.2(4) . . . . ?
C34 N33 C27 C28 2.0(3) . . . . ?
C34 N33 C27 C32 -173.0(3) . . . . ?
C34 C39 C38 C37 -0.7(5) . . . . ?
C45 C40 C41 C42 -2.6(5) . . . . ?
C45 C44 C43 C42 -2.3(5) . . . . ?
C45 C44 C43 C46 178.4(3) . . . . ?
C27 N33 C40 C45 50.9(4) . . . . ?
C27 N33 C40 C41 -129.2(3) . . . . ?
C27 N33 C34 C39 -2.3(3) . . . . ?
C27 N33 C34 C35 179.6(3) . . . . ?
C27 C28 C39 C34 -0.3(3) . . . . ?
C27 C28 C39 C38 179.1(3) . . . . ?
C27 C28 C29 C30 -1.0(4) . . . . ?
C17 C16 C19 C20 -2.4(4) . . . . ?
C17 C16 C19 C21 -123.3(3) . . . . ?
C17 C16 C19 C22 117.7(3) . . . . ?
C23 C24 C25 C26 -1.3(5) . . . . ?
C23 C24 C25 C58 -178.2(3) . . . . ?
C32 C31 C30 C29 1.0(5) . . . . ?
C32 C31 C30 C54 -177.4(3) . . . . ?
C14 C13 C18 C17 2.2(4) . . . . ?
C14 C15 C16 C17 2.1(4) . . . . ?
C14 C15 C16 C19 -177.1(3) . . . . ?
C30 C31 C32 C27 -4.5(4) . . . . ?
C30 C31 C32 C23 173.2(3) . . . . ?
C41 C40 C45 C44 2.2(5) . . . . ?
C7 C8 C62 C63 56.7(4) . . . . ?
C7 C8 C62 C64 179.5(3) . . . . ?
C7 C8 C62 C65 -62.5(4) . . . . ?
C43 C44 C45 C40 0.3(5) . . . . ?
C15 C16 C19 C20 176.8(3) . . . . ?
C15 C16 C19 C21 55.9(4) . . . . ?
C15 C16 C19 C22 -63.1(4) . . . . ?
C29 C28 C39 C34 176.4(3) . . . . ?
C29 C28 C39 C38 -4.2(6) . . . . ?
C29 C28 C27 N33 -178.3(3) . . . . ?
C29 C28 C27 C32 -2.7(4) . . . . ?
C29 C30 C54 C55 -127.8(3) . . . . ?
C29 C30 C54 C56 -7.5(4) . . . . ?
C29 C30 C54 C57 112.1(3) . . . . ?
C42 C43 C46 C47 -116.0(4) . . . . ?
C42 C43 C46 C48 3.8(4) . . . . ?
C42 C43 C46 C49 122.1(4) . . . . ?
C38 C39 C34 N33 -177.9(3) . . . . ?
C38 C39 C34 C35 0.4(5) . . . . ?
C38 C37 C50 C51 -126.8(3) . . . . ?
C38 C37 C50 C52 -6.0(5) . . . . ?
C38 C37 C50 C53 114.5(4) . . . . ?
C36 C37 C50 C51 54.3(4) . . . . ?
C36 C37 C50 C52 175.1(4) . . . . ?
C36 C37 C50 C53 -64.4(4) . . . . ?
C37 C36 C35 C34 -0.4(5) . . . . ?
C54 C30 C29 C28 -179.8(3) . . . . ?
C35 C36 C37 C38 0.1(5) . . . . ?
C35 C36 C37 C50 179.1(3) . . . . ?
C62 C8 C7 C6 177.8(3) . . . . ?
C46 C43 C42 C41 -178.9(3) . . . . ?

_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 1.600
_oxdiff_exptl_absorpt_empirical_full_min 0.701
_exptl_crystal_preparation       Luminescent
