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

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

data_dzw-112
_database_code_depnum_ccdc_archive 'CCDC 1980460'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani '
;EPFL, Lausanne
Switzerland
;
_audit_update_record             
;
2020-01-28 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;
_audit_creation_date             2019-11-08
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.11 svn.r3662 for OlexSys, GUI svn.r5962)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H51 N2, C24 B F20, C H2 Cl2'
_chemical_formula_sum            'C71 H53 B Cl2 F20 N2'
_chemical_formula_weight         1395.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C71 H54 B Cl2 F20 N2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.2446(5)
_cell_length_b                   13.7731(5)
_cell_length_c                   20.2266(8)
_cell_angle_alpha                94.923(3)
_cell_angle_beta                 102.959(3)
_cell_angle_gamma                114.918(4)
_cell_volume                     3192.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8509
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.5760
_cell_measurement_theta_min      3.6280
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.600
_exptl_absorpt_coefficient_mu    1.832
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.62a (Rigaku Oxford Diffraction, 2019)
 Numerical absorption correction based on Gaussian integration over
 a multifaceted crystal model.
 Empirical absorption correction using spherical harmonics
 as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.0757
1 0 -1 0.0342
0 0 1 0.0181
0 0 -1 0.0342
0 -2 1 0.1133
0 2 -1 0.1184
-1 1 -2 0.1211
1 1 -2 0.0568

_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.052
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0002 0.0006 1.0001 -0.1198 0.0460 -0.0410
1.0002 -0.0006 -1.0001 0.1198 -0.0460 0.0410
0.0005 -0.0004 1.0000 0.0047 0.0796 -0.0047
-0.0005 0.0004 -1.0000 -0.0047 -0.0796 0.0047
-0.0012 -1.9989 0.9997 -0.1638 0.0489 0.1799
0.0012 1.9989 -0.9997 0.1638 -0.0489 -0.1799
-1.0010 1.0010 -1.9997 -0.0497 -0.1773 -0.1193
1.0006 0.9990 -1.9999 0.1993 -0.1103 -0.0466

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22810
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.742
_diffrn_reflns_theta_min         3.615
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00 -10.00   1.00   10.00    --  -40.85 125.00   0.00   36
  2  ω   -118.00  -4.00   1.00   10.00    --  -40.85 -19.00 -90.00  114
  3  ω   -115.00 -22.00   1.00   10.00    --  -40.85 -38.00-150.00   93
  4  ω     28.00  92.00   1.00   10.00    --   40.85-125.00-180.00   64
  5  ω     28.00  53.00   1.00   10.00    --   40.85-125.00-150.00   25
  6  ω     51.00  93.00   1.00   10.00    --   40.85-128.00  49.00   42
  7  ω     34.00 133.00   1.00   40.00    --  105.15 -30.00-120.00   99
  8  ω     56.00  96.00   1.00   40.00    --  105.15-111.00 -60.00   40
  9  ω     98.00 125.00   1.00   40.00    --  105.15 -30.00  60.00   27
 10  ω     41.00 131.00   1.00   40.00    --  105.15 -30.00 -30.00   90
 11  ω    112.00 159.00   1.00   40.00    --  105.15  45.00 -90.00   47
 12  ω     31.00 104.00   1.00   40.00    --  105.15 -94.00 120.00   73
 13  ω     57.00 106.00   1.00   40.00    --  105.15-111.00  90.00   49
 14  ω    113.00 162.00   1.00   40.00    --  105.15  77.00 -60.00   49
 15  ω     83.00 109.00   1.00   40.00    --  105.15-111.00   0.00   26
 16  ω     61.00 109.00   1.00   40.00    --  105.15-111.00-120.00   48
 17  ω    115.00 147.00   1.00   40.00    --  105.15  77.00   0.00   32
 18  ω     40.00 121.00   1.00   40.00    --  105.15 -45.00 120.00   81
 19  ω    117.00 178.00   1.00   40.00    --  105.15  77.00  30.00   61
 20  ω     47.00  80.00   1.00   40.00    --  105.15 -30.00  60.00   33
 21  ω     48.00 119.00   1.00   40.00    --  105.15 -77.00 -60.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1245148000
_diffrn_orient_matrix_UB_12      0.0842402000
_diffrn_orient_matrix_UB_13      0.0047002000
_diffrn_orient_matrix_UB_21      0.0335407000
_diffrn_orient_matrix_UB_22      0.0152984000
_diffrn_orient_matrix_UB_23      0.0795546000
_diffrn_orient_matrix_UB_31      0.0362007000
_diffrn_orient_matrix_UB_32      -0.0924190000
_diffrn_orient_matrix_UB_33      -0.0047485000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10158
_reflns_number_total             12281
_reflns_odcompleteness_completeness 99.65
_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 1.171.40.62a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.62a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.62a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         12281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+1.0365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1185
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C29(H29), C32(H32), C41(H41), C44(H44)
2.b Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25),
  C26(H26), C27(H27), C37(H37), C38(H38), C39(H39)
2.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 -0.03193(6) 0.14518(6) 0.41229(4) 0.06164(18) Uani 1 1 d . . . . .
Cl2 Cl 0.08821(6) 0.01252(5) 0.39637(4) 0.05680(17) Uani 1 1 d . . . . .
C71 C 0.0194(3) 0.0849(3) 0.35675(17) 0.0661(8) Uani 1 1 d . . . . .
H71A H -0.046871 0.034479 0.316657 0.079 Uiso 1 1 calc R U . . .
H71B H 0.074719 0.142774 0.338873 0.079 Uiso 1 1 calc R U . . .
F1 F 0.80251(11) 0.42801(10) 0.26438(6) 0.0368(3) Uani 1 1 d . . . . .
F2 F 0.93608(15) 0.53150(13) 0.39283(8) 0.0572(4) Uani 1 1 d . . . . .
F3 F 1.12867(14) 0.50496(12) 0.44885(7) 0.0538(4) Uani 1 1 d . . . . .
F4 F 1.18656(10) 0.37688(10) 0.37050(7) 0.0400(3) Uani 1 1 d . . . . .
F5 F 1.05828(9) 0.27548(9) 0.24324(6) 0.0325(2) Uani 1 1 d . . . . .
F6 F 0.66851(10) 0.38500(9) 0.11371(6) 0.0333(2) Uani 1 1 d . . . . .
F7 F 0.72554(12) 0.55233(11) 0.05133(8) 0.0442(3) Uani 1 1 d . . . . .
F8 F 0.93722(12) 0.64573(10) 0.02698(7) 0.0422(3) Uani 1 1 d . . . . .
F9 F 1.09501(10) 0.57026(9) 0.07307(6) 0.0366(3) Uani 1 1 d . . . . .
F10 F 1.03834(9) 0.39877(8) 0.13389(6) 0.0290(2) Uani 1 1 d . . . . .
F11 F 0.84132(10) 0.10767(9) 0.23335(6) 0.0310(2) Uani 1 1 d . . . . .
F12 F 0.86182(12) -0.06521(10) 0.18231(7) 0.0403(3) Uani 1 1 d . . . . .
F13 F 0.88330(13) -0.09140(10) 0.05146(7) 0.0430(3) Uani 1 1 d . . . . .
F14 F 0.87701(11) 0.05751(10) -0.02701(6) 0.0366(3) Uani 1 1 d . . . . .
F15 F 0.85539(10) 0.22985(8) 0.02211(6) 0.0296(2) Uani 1 1 d . . . . .
F16 F 0.71930(11) 0.20830(9) 0.28762(6) 0.0355(3) Uani 1 1 d . . . . .
F17 F 0.50126(13) 0.06770(12) 0.27099(9) 0.0520(4) Uani 1 1 d . . . . .
F18 F 0.34611(11) -0.01928(11) 0.14174(10) 0.0576(4) Uani 1 1 d . . . . .
F19 F 0.41711(11) 0.04268(10) 0.02939(8) 0.0475(3) Uani 1 1 d . . . . .
F20 F 0.63626(10) 0.18479(9) 0.04470(6) 0.0342(3) Uani 1 1 d . . . . .
C47 C 0.91807(15) 0.34122(14) 0.24699(10) 0.0250(4) Uani 1 1 d . . . . .
C48 C 0.89720(17) 0.41209(15) 0.28869(11) 0.0303(4) Uani 1 1 d . . . . .
C49 C 0.9649(2) 0.46737(17) 0.35520(12) 0.0385(5) Uani 1 1 d . . . . .
C50 C 1.06272(19) 0.45469(17) 0.38370(11) 0.0373(5) Uani 1 1 d . . . . .
C51 C 1.09053(17) 0.38933(16) 0.34378(11) 0.0315(4) Uani 1 1 d . . . . .
C52 C 1.02035(16) 0.33578(15) 0.27744(10) 0.0269(4) Uani 1 1 d . . . . .
C53 C 0.84980(15) 0.37989(14) 0.12612(9) 0.0237(3) Uani 1 1 d . . . . .
C54 C 0.77583(16) 0.42573(15) 0.10442(10) 0.0258(4) Uani 1 1 d . . . . .
C55 C 0.80361(18) 0.51404(15) 0.07177(11) 0.0304(4) Uani 1 1 d . . . . .
C56 C 0.91053(18) 0.56294(15) 0.06058(10) 0.0301(4) Uani 1 1 d . . . . .
C57 C 0.98930(16) 0.52333(14) 0.08307(10) 0.0271(4) Uani 1 1 d . . . . .
C58 C 0.95750(15) 0.43486(14) 0.11437(9) 0.0240(3) Uani 1 1 d . . . . .
C59 C 0.85072(14) 0.18071(13) 0.13178(9) 0.0227(3) Uani 1 1 d . . . . .
C60 C 0.85088(15) 0.09926(14) 0.16846(10) 0.0251(4) Uani 1 1 d . . . . .
C61 C 0.86062(17) 0.00862(15) 0.14271(10) 0.0287(4) Uani 1 1 d . . . . .
C62 C 0.86996(17) -0.00551(15) 0.07683(10) 0.0298(4) Uani 1 1 d . . . . .
C63 C 0.86716(16) 0.07031(15) 0.03735(9) 0.0273(4) Uani 1 1 d . . . . .
C64 C 0.85725(15) 0.16065(14) 0.06507(10) 0.0245(3) Uani 1 1 d . . . . .
C65 C 0.69050(16) 0.20763(14) 0.16677(10) 0.0268(4) Uani 1 1 d . . . . .
C66 C 0.64896(17) 0.17324(15) 0.22214(11) 0.0304(4) Uani 1 1 d . . . . .
C67 C 0.53434(19) 0.09821(17) 0.21487(13) 0.0377(5) Uani 1 1 d . . . . .
C68 C 0.45649(17) 0.05384(16) 0.14996(14) 0.0401(5) Uani 1 1 d . . . . .
C69 C 0.49250(17) 0.08448(16) 0.09307(13) 0.0358(5) Uani 1 1 d . . . . .
C70 C 0.60668(16) 0.15959(15) 0.10277(11) 0.0290(4) Uani 1 1 d . . . . .
B1 B 0.82793(17) 0.27914(16) 0.16822(11) 0.0235(4) Uani 1 1 d . . . . .
N1 N 0.52719(12) 0.58541(11) 0.75269(8) 0.0208(3) Uani 1 1 d . . . . .
N2 N 0.44317(13) 0.41334(11) 0.75286(8) 0.0239(3) Uani 1 1 d . . . . .
C1 C 0.53149(15) 0.49084(13) 0.73661(9) 0.0213(3) Uani 1 1 d . . . . .
C2 C 0.43470(15) 0.56742(14) 0.77885(10) 0.0262(4) Uani 1 1 d . . . . .
H2 H 0.412356 0.620704 0.793799 0.031 Uiso 1 1 calc R U . . .
C3 C 0.38208(16) 0.45994(15) 0.77918(11) 0.0295(4) Uani 1 1 d . . . . .
H3 H 0.315634 0.422987 0.794542 0.035 Uiso 1 1 calc R U . . .
C4 C 0.62407(15) 0.48226(14) 0.70781(10) 0.0239(3) Uani 1 1 d . . . . .
H4 H 0.666960 0.554720 0.695984 0.029 Uiso 1 1 calc R U . . .
C5 C 0.71241(15) 0.46704(14) 0.76107(10) 0.0259(4) Uani 1 1 d . . . . .
H5 H 0.742925 0.511800 0.806130 0.031 Uiso 1 1 calc R U . . .
C6 C 0.75007(16) 0.39353(14) 0.74805(10) 0.0261(4) Uani 1 1 d . . . . .
H6 H 0.808305 0.390466 0.783815 0.031 Uiso 1 1 calc R U . . .
C7 C 0.70623(16) 0.31741(14) 0.68150(10) 0.0251(4) Uani 1 1 d . . . . .
C8 C 0.61629(16) 0.32667(14) 0.62976(10) 0.0262(4) Uani 1 1 d . . . . .
H8 H 0.584681 0.279162 0.585592 0.031 Uiso 1 1 calc R U . . .
C9 C 0.57608(16) 0.39882(15) 0.64141(10) 0.0264(4) Uani 1 1 d . . . . .
H9 H 0.514243 0.397319 0.606082 0.032 Uiso 1 1 calc R U . . .
C10 C 0.74688(17) 0.24405(15) 0.66903(10) 0.0278(4) Uani 1 1 d . . . . .
C11 C 0.82985(17) 0.22717(15) 0.72402(10) 0.0280(4) Uani 1 1 d . . . . .
C12 C 0.93345(19) 0.23359(18) 0.71413(11) 0.0367(4) Uani 1 1 d . . . . .
H12 H 0.950742 0.248500 0.671897 0.044 Uiso 1 1 calc R U . . .
C13 C 1.0111(2) 0.2184(2) 0.76550(12) 0.0411(5) Uani 1 1 d . . . . .
H13 H 1.081356 0.222993 0.758295 0.049 Uiso 1 1 calc R U . . .
C14 C 0.98701(19) 0.19653(17) 0.82700(11) 0.0363(4) Uani 1 1 d . . . . .
H14 H 1.041175 0.187672 0.862488 0.044 Uiso 1 1 calc R U . . .
C15 C 0.88348(19) 0.18757(16) 0.83684(11) 0.0339(4) Uani 1 1 d . . . . .
H15 H 0.865917 0.171202 0.878799 0.041 Uiso 1 1 calc R U . . .
C16 C 0.80554(17) 0.20246(15) 0.78552(11) 0.0305(4) Uani 1 1 d . . . . .
H16 H 0.734472 0.195661 0.792522 0.037 Uiso 1 1 calc R U . . .
C17 C 0.71244(19) 0.17362(17) 0.59967(11) 0.0329(4) Uani 1 1 d . . . . .
C18 C 0.6569(3) 0.06031(19) 0.59202(13) 0.0494(6) Uani 1 1 d . . . . .
H18 H 0.639131 0.029240 0.630604 0.059 Uiso 1 1 calc R U . . .
C19 C 0.6273(3) -0.0074(2) 0.52923(15) 0.0673(9) Uani 1 1 d . . . . .
H19 H 0.588029 -0.084431 0.524846 0.081 Uiso 1 1 calc R U . . .
C20 C 0.6540(3) 0.0352(3) 0.47311(14) 0.0646(9) Uani 1 1 d . . . . .
H20 H 0.633162 -0.011880 0.429961 0.077 Uiso 1 1 calc R U . . .
C21 C 0.7114(3) 0.1473(3) 0.47992(14) 0.0620(8) Uani 1 1 d . . . . .
H21 H 0.731880 0.177508 0.441599 0.074 Uiso 1 1 calc R U . . .
C22 C 0.7393(2) 0.2162(2) 0.54285(13) 0.0471(6) Uani 1 1 d . . . . .
H22 H 0.777214 0.293224 0.546759 0.057 Uiso 1 1 calc R U . . .
C23 C 0.60554(15) 0.69188(13) 0.74421(9) 0.0223(3) Uani 1 1 d . . . . .
C24 C 0.58425(17) 0.71878(15) 0.67941(10) 0.0277(4) Uani 1 1 d . . . . .
C25 C 0.6592(2) 0.82368(16) 0.67409(12) 0.0359(4) Uani 1 1 d . . . . .
H25 H 0.649777 0.845045 0.630593 0.043 Uiso 1 1 calc R U . . .
C26 C 0.7469(2) 0.89680(16) 0.73106(12) 0.0387(5) Uani 1 1 d . . . . .
H26 H 0.795078 0.968585 0.726584 0.046 Uiso 1 1 calc R U . . .
C27 C 0.76551(18) 0.86712(15) 0.79435(11) 0.0337(4) Uani 1 1 d . . . . .
H27 H 0.826670 0.918607 0.832797 0.040 Uiso 1 1 calc R U . . .
C28 C 0.69574(16) 0.76242(14) 0.80281(10) 0.0257(4) Uani 1 1 d . . . . .
C29 C 0.48340(19) 0.63950(16) 0.61816(10) 0.0339(4) Uani 1 1 d . . . . .
H29 H 0.457696 0.564703 0.628874 0.041 Uiso 1 1 calc R U . . .
C30 C 0.5174(3) 0.6364(2) 0.55200(14) 0.0623(8) Uani 1 1 d . . . . .
H30A H 0.536074 0.706711 0.537674 0.093 Uiso 1 1 calc R U . . .
H30B H 0.452699 0.577823 0.515607 0.093 Uiso 1 1 calc R U . . .
H30C H 0.585636 0.622816 0.559707 0.093 Uiso 1 1 calc R U . . .
C31 C 0.3814(3) 0.6659(3) 0.60963(17) 0.0750(11) Uani 1 1 d . . . . .
H31A H 0.316010 0.612534 0.571099 0.113 Uiso 1 1 calc R U . . .
H31B H 0.404345 0.739483 0.599894 0.113 Uiso 1 1 calc R U . . .
H31C H 0.358119 0.662651 0.652399 0.113 Uiso 1 1 calc R U . . .
C32 C 0.71695(16) 0.72761(15) 0.87139(10) 0.0283(4) Uani 1 1 d . . . . .
H32 H 0.679078 0.645866 0.861986 0.034 Uiso 1 1 calc R U . . .
C33 C 0.84643(19) 0.76843(18) 0.90600(12) 0.0381(5) Uani 1 1 d . . . . .
H33A H 0.881317 0.746925 0.873196 0.057 Uiso 1 1 calc R U . . .
H33B H 0.856735 0.736273 0.946840 0.057 Uiso 1 1 calc R U . . .
H33C H 0.884405 0.848305 0.920176 0.057 Uiso 1 1 calc R U . . .
C34 C 0.66148(18) 0.76600(18) 0.92011(11) 0.0361(4) Uani 1 1 d . . . . .
H34A H 0.695352 0.845980 0.929043 0.054 Uiso 1 1 calc R U . . .
H34B H 0.676191 0.742018 0.963955 0.054 Uiso 1 1 calc R U . . .
H34C H 0.577458 0.734533 0.898472 0.054 Uiso 1 1 calc R U . . .
C35 C 0.40634(16) 0.29603(14) 0.73898(10) 0.0268(4) Uani 1 1 d . . . . .
C36 C 0.32819(17) 0.23637(15) 0.67445(11) 0.0296(4) Uani 1 1 d . . . . .
C37 C 0.29201(19) 0.12393(16) 0.66214(12) 0.0363(5) Uani 1 1 d . . . . .
H37 H 0.239014 0.079639 0.618883 0.044 Uiso 1 1 calc R U . . .
C38 C 0.3325(2) 0.07608(16) 0.71233(13) 0.0407(5) Uani 1 1 d . . . . .
H38 H 0.308435 -0.000366 0.702557 0.049 Uiso 1 1 calc R U . . .
C39 C 0.4070(2) 0.13755(17) 0.77597(13) 0.0396(5) Uani 1 1 d . . . . .
H39 H 0.432180 0.102547 0.809824 0.048 Uiso 1 1 calc R U . . .
C40 C 0.44648(18) 0.25082(16) 0.79194(11) 0.0314(4) Uani 1 1 d . . . . .
C41 C 0.28127(17) 0.28802(16) 0.62007(11) 0.0336(4) Uani 1 1 d . . . . .
H41 H 0.338557 0.366972 0.629137 0.040 Uiso 1 1 calc R U . . .
C42 C 0.2670(2) 0.2363(2) 0.54643(12) 0.0476(6) Uani 1 1 d . . . . .
H42A H 0.338724 0.232750 0.544566 0.071 Uiso 1 1 calc R U . . .
H42B H 0.250949 0.280692 0.514195 0.071 Uiso 1 1 calc R U . . .
H42C H 0.202242 0.162249 0.533342 0.071 Uiso 1 1 calc R U . . .
C43 C 0.1651(2) 0.2823(2) 0.62540(14) 0.0476(6) Uani 1 1 d . . . . .
H43A H 0.108509 0.205714 0.619592 0.071 Uiso 1 1 calc R U . . .
H43B H 0.135932 0.314560 0.589071 0.071 Uiso 1 1 calc R U . . .
H43C H 0.176660 0.322850 0.670939 0.071 Uiso 1 1 calc R U . . .
C44 C 0.52112(19) 0.31653(17) 0.86395(11) 0.0360(4) Uani 1 1 d . . . . .
H44 H 0.557834 0.395454 0.861025 0.043 Uiso 1 1 calc R U . . .
C45 C 0.6186(2) 0.2869(2) 0.89411(13) 0.0481(6) Uani 1 1 d . . . . .
H45A H 0.584798 0.210700 0.899584 0.072 Uiso 1 1 calc R U . . .
H45B H 0.666416 0.335004 0.939365 0.072 Uiso 1 1 calc R U . . .
H45C H 0.667076 0.295997 0.862688 0.072 Uiso 1 1 calc R U . . .
C46 C 0.4447(3) 0.3027(3) 0.91290(14) 0.0567(7) Uani 1 1 d . . . . .
H46A H 0.386384 0.327538 0.895250 0.085 Uiso 1 1 calc R U . . .
H46B H 0.493345 0.346244 0.959232 0.085 Uiso 1 1 calc R U . . .
H46C H 0.405467 0.225415 0.915448 0.085 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 C71 1.753(3) . ?
Cl2 C71 1.744(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
F1 C48 1.355(2) . ?
F2 C49 1.343(2) . ?
F3 C50 1.340(2) . ?
F4 C51 1.353(2) . ?
F5 C52 1.353(2) . ?
F6 C54 1.355(2) . ?
F7 C55 1.350(2) . ?
F8 C56 1.337(2) . ?
F9 C57 1.344(2) . ?
F10 C58 1.357(2) . ?
F11 C60 1.347(2) . ?
F12 C61 1.350(2) . ?
F13 C62 1.344(2) . ?
F14 C63 1.341(2) . ?
F15 C64 1.348(2) . ?
F16 C66 1.347(2) . ?
F17 C67 1.344(3) . ?
F18 C68 1.342(2) . ?
F19 C69 1.341(3) . ?
F20 C70 1.347(2) . ?
C47 C48 1.390(3) . ?
C47 C52 1.393(3) . ?
C47 B1 1.658(3) . ?
C48 C49 1.379(3) . ?
C49 C50 1.384(3) . ?
C50 C51 1.373(3) . ?
C51 C52 1.379(3) . ?
C53 C54 1.388(2) . ?
C53 C58 1.392(3) . ?
C53 B1 1.646(3) . ?
C54 C55 1.386(3) . ?
C55 C56 1.370(3) . ?
C56 C57 1.379(3) . ?
C57 C58 1.372(3) . ?
C59 C60 1.398(3) . ?
C59 C64 1.383(3) . ?
C59 B1 1.657(2) . ?
C60 C61 1.379(3) . ?
C61 C62 1.371(3) . ?
C62 C63 1.376(3) . ?
C63 C64 1.390(3) . ?
C65 C66 1.389(3) . ?
C65 C70 1.391(3) . ?
C65 B1 1.657(3) . ?
C66 C67 1.395(3) . ?
C67 C68 1.373(4) . ?
C68 C69 1.375(4) . ?
C69 C70 1.382(3) . ?
N1 C1 1.343(2) . ?
N1 C2 1.378(2) . ?
N1 C23 1.448(2) . ?
N2 C1 1.340(2) . ?
N2 C3 1.386(2) . ?
N2 C35 1.457(2) . ?
C1 C4 1.512(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.346(3) . ?
C3 H3 0.9500 . ?
C4 H4 1.0000 . ?
C4 C5 1.501(3) . ?
C4 C9 1.505(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.335(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.464(2) . ?
C7 C8 1.457(3) . ?
C7 C10 1.360(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.337(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.487(3) . ?
C10 C17 1.491(3) . ?
C11 C12 1.398(3) . ?
C11 C16 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(3) . ?
C17 C22 1.384(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(3) . ?
C23 C28 1.402(3) . ?
C24 C25 1.397(3) . ?
C24 C29 1.519(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.398(3) . ?
C28 C32 1.512(3) . ?
C29 H29 1.0000 . ?
C29 C30 1.507(3) . ?
C29 C31 1.518(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.526(3) . ?
C32 C34 1.534(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.394(3) . ?
C35 C40 1.398(3) . ?
C36 C37 1.395(3) . ?
C36 C41 1.517(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.373(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.401(3) . ?
C40 C44 1.514(3) . ?
C41 H41 1.0000 . ?
C41 C42 1.530(3) . ?
C41 C43 1.536(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 1.0000 . ?
C44 C45 1.530(3) . ?
C44 C46 1.537(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 C71 H71A 108.9 . . ?
Cl1 C71 H71B 108.9 . . ?
Cl2 C71 Cl1 113.53(18) . . ?
Cl2 C71 H71A 108.9 . . ?
Cl2 C71 H71B 108.9 . . ?
H71A C71 H71B 107.7 . . ?
C48 C47 C52 113.06(17) . . ?
C48 C47 B1 119.51(16) . . ?
C52 C47 B1 127.35(16) . . ?
F1 C48 C47 119.22(17) . . ?
F1 C48 C49 115.85(17) . . ?
C49 C48 C47 124.91(18) . . ?
F2 C49 C48 121.0(2) . . ?
F2 C49 C50 119.82(19) . . ?
C48 C49 C50 119.15(19) . . ?
F3 C50 C49 120.7(2) . . ?
F3 C50 C51 120.8(2) . . ?
C51 C50 C49 118.52(19) . . ?
F4 C51 C50 119.36(18) . . ?
F4 C51 C52 120.37(18) . . ?
C50 C51 C52 120.27(18) . . ?
F5 C52 C47 121.59(16) . . ?
F5 C52 C51 114.46(16) . . ?
C51 C52 C47 123.95(17) . . ?
C54 C53 C58 112.92(17) . . ?
C54 C53 B1 127.84(16) . . ?
C58 C53 B1 119.02(15) . . ?
F6 C54 C53 121.13(16) . . ?
F6 C54 C55 114.93(16) . . ?
C55 C54 C53 123.94(17) . . ?
F7 C55 C54 120.01(18) . . ?
F7 C55 C56 119.96(18) . . ?
C56 C55 C54 120.02(17) . . ?
F8 C56 C55 120.77(18) . . ?
F8 C56 C57 120.49(18) . . ?
C55 C56 C57 118.72(17) . . ?
F9 C57 C56 119.88(17) . . ?
F9 C57 C58 120.87(17) . . ?
C58 C57 C56 119.23(17) . . ?
F10 C58 C53 118.77(16) . . ?
F10 C58 C57 116.12(16) . . ?
C57 C58 C53 125.10(17) . . ?
C60 C59 B1 117.91(16) . . ?
C64 C59 C60 113.67(15) . . ?
C64 C59 B1 128.00(16) . . ?
F11 C60 C59 119.37(15) . . ?
F11 C60 C61 116.36(16) . . ?
C61 C60 C59 124.26(17) . . ?
F12 C61 C60 120.23(17) . . ?
F12 C61 C62 120.29(16) . . ?
C62 C61 C60 119.48(18) . . ?
F13 C62 C61 120.51(18) . . ?
F13 C62 C63 120.41(18) . . ?
C61 C62 C63 119.07(16) . . ?
F14 C63 C62 119.47(16) . . ?
F14 C63 C64 120.71(17) . . ?
C62 C63 C64 119.80(17) . . ?
F15 C64 C59 121.31(15) . . ?
F15 C64 C63 115.02(16) . . ?
C59 C64 C63 123.67(17) . . ?
C66 C65 C70 113.50(18) . . ?
C66 C65 B1 127.18(17) . . ?
C70 C65 B1 118.38(17) . . ?
F16 C66 C65 121.48(17) . . ?
F16 C66 C67 114.82(19) . . ?
C65 C66 C67 123.7(2) . . ?
F17 C67 C66 120.1(2) . . ?
F17 C67 C68 120.32(19) . . ?
C68 C67 C66 119.6(2) . . ?
F18 C68 C67 120.5(2) . . ?
F18 C68 C69 120.0(2) . . ?
C67 C68 C69 119.49(19) . . ?
F19 C69 C68 120.15(19) . . ?
F19 C69 C70 120.9(2) . . ?
C68 C69 C70 119.0(2) . . ?
F20 C70 C65 119.42(17) . . ?
F20 C70 C69 115.74(18) . . ?
C69 C70 C65 124.8(2) . . ?
C53 B1 C47 103.34(14) . . ?
C53 B1 C59 113.40(15) . . ?
C53 B1 C65 113.76(14) . . ?
C59 B1 C47 112.95(14) . . ?
C65 B1 C47 113.97(15) . . ?
C65 B1 C59 99.90(13) . . ?
C1 N1 C2 109.88(14) . . ?
C1 N1 C23 126.66(14) . . ?
C2 N1 C23 123.46(14) . . ?
C1 N2 C3 109.45(14) . . ?
C1 N2 C35 126.78(15) . . ?
C3 N2 C35 123.46(15) . . ?
N1 C1 C4 123.37(15) . . ?
N2 C1 N1 106.72(15) . . ?
N2 C1 C4 129.88(15) . . ?
N1 C2 H2 126.6 . . ?
C3 C2 N1 106.89(15) . . ?
C3 C2 H2 126.6 . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 107.06(16) . . ?
C2 C3 H3 126.5 . . ?
C1 C4 H4 106.0 . . ?
C5 C4 C1 112.14(15) . . ?
C5 C4 H4 106.0 . . ?
C5 C4 C9 112.13(14) . . ?
C9 C4 C1 113.73(15) . . ?
C9 C4 H4 106.0 . . ?
C4 C5 H5 118.5 . . ?
C6 C5 C4 123.05(16) . . ?
C6 C5 H5 118.5 . . ?
C5 C6 H6 118.3 . . ?
C5 C6 C7 123.36(17) . . ?
C7 C6 H6 118.3 . . ?
C8 C7 C6 114.86(15) . . ?
C10 C7 C6 122.42(17) . . ?
C10 C7 C8 122.72(17) . . ?
C7 C8 H8 118.4 . . ?
C9 C8 C7 123.18(17) . . ?
C9 C8 H8 118.4 . . ?
C4 C9 H9 118.4 . . ?
C8 C9 C4 123.15(17) . . ?
C8 C9 H9 118.4 . . ?
C7 C10 C11 122.47(17) . . ?
C7 C10 C17 123.36(17) . . ?
C11 C10 C17 114.17(15) . . ?
C12 C11 C10 120.42(18) . . ?
C16 C11 C10 121.11(17) . . ?
C16 C11 C12 118.45(18) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.74(19) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 120.91(19) . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C10 119.3(2) . . ?
C22 C17 C10 122.5(2) . . ?
C22 C17 C18 118.1(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.3(2) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 120.7(3) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 N1 118.17(16) . . ?
C24 C23 C28 124.43(17) . . ?
C28 C23 N1 117.37(16) . . ?
C23 C24 C25 116.36(18) . . ?
C23 C24 C29 121.97(17) . . ?
C25 C24 C29 121.66(18) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(2) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 120.92(19) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 120.99(19) . . ?
C28 C27 H27 119.5 . . ?
C23 C28 C32 122.13(16) . . ?
C27 C28 C23 116.22(18) . . ?
C27 C28 C32 121.64(17) . . ?
C24 C29 H29 107.5 . . ?
C30 C29 C24 112.6(2) . . ?
C30 C29 H29 107.5 . . ?
C30 C29 C31 111.3(2) . . ?
C31 C29 C24 110.28(18) . . ?
C31 C29 H29 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32 107.8 . . ?
C28 C32 C33 111.54(18) . . ?
C28 C32 C34 111.24(15) . . ?
C33 C32 H32 107.8 . . ?
C33 C32 C34 110.61(16) . . ?
C34 C32 H32 107.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N2 116.82(17) . . ?
C36 C35 C40 124.86(17) . . ?
C40 C35 N2 118.23(17) . . ?
C35 C36 C37 116.35(19) . . ?
C35 C36 C41 123.08(16) . . ?
C37 C36 C41 120.55(19) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.7(2) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 120.99(19) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C40 121.3(2) . . ?
C40 C39 H39 119.4 . . ?
C35 C40 C39 115.7(2) . . ?
C35 C40 C44 123.29(17) . . ?
C39 C40 C44 120.9(2) . . ?
C36 C41 H41 107.7 . . ?
C36 C41 C42 112.50(17) . . ?
C36 C41 C43 111.21(19) . . ?
C42 C41 H41 107.7 . . ?
C42 C41 C43 109.77(19) . . ?
C43 C41 H41 107.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44 107.8 . . ?
C40 C44 C45 113.40(18) . . ?
C40 C44 C46 109.91(19) . . ?
C45 C44 H44 107.8 . . ?
C45 C44 C46 109.9(2) . . ?
C46 C44 H44 107.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

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
F1 C48 C49 F2 0.8(3) . . . . ?
F1 C48 C49 C50 179.7(2) . . . . ?
F2 C49 C50 F3 0.7(4) . . . . ?
F2 C49 C50 C51 -179.4(2) . . . . ?
F3 C50 C51 F4 -0.8(3) . . . . ?
F3 C50 C51 C52 178.31(19) . . . . ?
F4 C51 C52 F5 -1.9(3) . . . . ?
F4 C51 C52 C47 177.72(17) . . . . ?
F6 C54 C55 F7 -0.6(3) . . . . ?
F6 C54 C55 C56 179.01(17) . . . . ?
F7 C55 C56 F8 -2.8(3) . . . . ?
F7 C55 C56 C57 178.89(17) . . . . ?
F8 C56 C57 F9 2.0(3) . . . . ?
F8 C56 C57 C58 -176.80(16) . . . . ?
F9 C57 C58 F10 -0.2(2) . . . . ?
F9 C57 C58 C53 -179.08(16) . . . . ?
F11 C60 C61 F12 -0.9(3) . . . . ?
F11 C60 C61 C62 179.61(17) . . . . ?
F12 C61 C62 F13 -1.7(3) . . . . ?
F12 C61 C62 C63 179.27(17) . . . . ?
F13 C62 C63 F14 0.5(3) . . . . ?
F13 C62 C63 C64 -177.84(17) . . . . ?
F14 C63 C64 F15 1.7(2) . . . . ?
F14 C63 C64 C59 -177.76(16) . . . . ?
F16 C66 C67 F17 1.1(3) . . . . ?
F16 C66 C67 C68 -177.35(16) . . . . ?
F17 C67 C68 F18 0.9(3) . . . . ?
F17 C67 C68 C69 -178.75(17) . . . . ?
F18 C68 C69 F19 1.0(3) . . . . ?
F18 C68 C69 C70 -179.76(17) . . . . ?
F19 C69 C70 F20 -1.6(3) . . . . ?
F19 C69 C70 C65 179.58(17) . . . . ?
C47 C48 C49 F2 -177.7(2) . . . . ?
C47 C48 C49 C50 1.2(3) . . . . ?
C48 C47 C52 F5 -176.52(17) . . . . ?
C48 C47 C52 C51 3.9(3) . . . . ?
C48 C47 B1 C53 68.1(2) . . . . ?
C48 C47 B1 C59 -168.96(17) . . . . ?
C48 C47 B1 C65 -55.8(2) . . . . ?
C48 C49 C50 F3 -178.2(2) . . . . ?
C48 C49 C50 C51 1.6(3) . . . . ?
C49 C50 C51 F4 179.31(19) . . . . ?
C49 C50 C51 C52 -1.6(3) . . . . ?
C50 C51 C52 F5 179.00(18) . . . . ?
C50 C51 C52 C47 -1.4(3) . . . . ?
C52 C47 C48 F1 177.78(17) . . . . ?
C52 C47 C48 C49 -3.8(3) . . . . ?
C52 C47 B1 C53 -108.4(2) . . . . ?
C52 C47 B1 C59 14.6(3) . . . . ?
C52 C47 B1 C65 127.69(19) . . . . ?
C53 C54 C55 F7 178.90(17) . . . . ?
C53 C54 C55 C56 -1.5(3) . . . . ?
C54 C53 C58 F10 179.38(15) . . . . ?
C54 C53 C58 C57 -1.7(3) . . . . ?
C54 C53 B1 C47 -108.3(2) . . . . ?
C54 C53 B1 C59 129.09(18) . . . . ?
C54 C53 B1 C65 15.8(3) . . . . ?
C54 C55 C56 F8 177.62(17) . . . . ?
C54 C55 C56 C57 -0.7(3) . . . . ?
C55 C56 C57 F9 -179.63(17) . . . . ?
C55 C56 C57 C58 1.5(3) . . . . ?
C56 C57 C58 F10 178.66(16) . . . . ?
C56 C57 C58 C53 -0.3(3) . . . . ?
C58 C53 C54 F6 -177.95(15) . . . . ?
C58 C53 C54 C55 2.6(3) . . . . ?
C58 C53 B1 C47 65.86(19) . . . . ?
C58 C53 B1 C59 -56.8(2) . . . . ?
C58 C53 B1 C65 -170.04(15) . . . . ?
C59 C60 C61 F12 178.95(17) . . . . ?
C59 C60 C61 C62 -0.6(3) . . . . ?
C60 C59 C64 F15 178.49(15) . . . . ?
C60 C59 C64 C63 -2.1(3) . . . . ?
C60 C59 B1 C47 53.9(2) . . . . ?
C60 C59 B1 C53 171.01(15) . . . . ?
C60 C59 B1 C65 -67.58(19) . . . . ?
C60 C61 C62 F13 177.85(17) . . . . ?
C60 C61 C62 C63 -1.2(3) . . . . ?
C61 C62 C63 F14 179.56(17) . . . . ?
C61 C62 C63 C64 1.2(3) . . . . ?
C62 C63 C64 F15 179.95(16) . . . . ?
C62 C63 C64 C59 0.5(3) . . . . ?
C64 C59 C60 F11 -178.01(15) . . . . ?
C64 C59 C60 C61 2.2(3) . . . . ?
C64 C59 B1 C47 -134.08(18) . . . . ?
C64 C59 B1 C53 -16.9(2) . . . . ?
C64 C59 B1 C65 104.5(2) . . . . ?
C65 C66 C67 F17 178.94(17) . . . . ?
C65 C66 C67 C68 0.5(3) . . . . ?
C66 C65 C70 F20 -179.00(15) . . . . ?
C66 C65 C70 C69 -0.2(3) . . . . ?
C66 C65 B1 C47 -16.9(2) . . . . ?
C66 C65 B1 C53 -135.06(18) . . . . ?
C66 C65 B1 C59 103.80(19) . . . . ?
C66 C67 C68 F18 179.34(17) . . . . ?
C66 C67 C68 C69 -0.4(3) . . . . ?
C67 C68 C69 F19 -179.30(17) . . . . ?
C67 C68 C69 C70 -0.1(3) . . . . ?
C68 C69 C70 F20 179.21(16) . . . . ?
C68 C69 C70 C65 0.3(3) . . . . ?
C70 C65 C66 F16 177.48(15) . . . . ?
C70 C65 C66 C67 -0.3(3) . . . . ?
C70 C65 B1 C47 174.98(15) . . . . ?
C70 C65 B1 C53 56.8(2) . . . . ?
C70 C65 B1 C59 -64.31(19) . . . . ?
B1 C47 C48 F1 0.8(3) . . . . ?
B1 C47 C48 C49 179.2(2) . . . . ?
B1 C47 C52 F5 0.1(3) . . . . ?
B1 C47 C52 C51 -179.43(18) . . . . ?
B1 C53 C54 F6 -3.5(3) . . . . ?
B1 C53 C54 C55 177.03(17) . . . . ?
B1 C53 C58 F10 4.4(2) . . . . ?
B1 C53 C58 C57 -176.70(16) . . . . ?
B1 C59 C60 F11 -4.9(2) . . . . ?
B1 C59 C60 C61 175.32(17) . . . . ?
B1 C59 C64 F15 6.2(3) . . . . ?
B1 C59 C64 C63 -174.46(17) . . . . ?
B1 C65 C66 F16 8.9(3) . . . . ?
B1 C65 C66 C67 -168.87(17) . . . . ?
B1 C65 C70 F20 -9.3(2) . . . . ?
B1 C65 C70 C69 169.52(17) . . . . ?
N1 C1 C4 C5 105.04(19) . . . . ?
N1 C1 C4 C9 -126.43(18) . . . . ?
N1 C2 C3 N2 -0.2(2) . . . . ?
N1 C23 C24 C25 177.70(16) . . . . ?
N1 C23 C24 C29 -0.9(3) . . . . ?
N1 C23 C28 C27 -176.01(15) . . . . ?
N1 C23 C28 C32 4.1(2) . . . . ?
N2 C1 C4 C5 -72.9(2) . . . . ?
N2 C1 C4 C9 55.6(3) . . . . ?
N2 C35 C36 C37 -178.96(17) . . . . ?
N2 C35 C36 C41 -0.3(3) . . . . ?
N2 C35 C40 C39 179.15(17) . . . . ?
N2 C35 C40 C44 3.2(3) . . . . ?
C1 N1 C2 C3 0.4(2) . . . . ?
C1 N1 C23 C24 83.4(2) . . . . ?
C1 N1 C23 C28 -98.7(2) . . . . ?
C1 N2 C3 C2 -0.1(2) . . . . ?
C1 N2 C35 C36 -86.6(2) . . . . ?
C1 N2 C35 C40 96.7(2) . . . . ?
C1 C4 C5 C6 134.66(19) . . . . ?
C1 C4 C9 C8 -134.41(19) . . . . ?
C2 N1 C1 N2 -0.5(2) . . . . ?
C2 N1 C1 C4 -178.88(16) . . . . ?
C2 N1 C23 C24 -96.1(2) . . . . ?
C2 N1 C23 C28 81.8(2) . . . . ?
C3 N2 C1 N1 0.4(2) . . . . ?
C3 N2 C1 C4 178.61(18) . . . . ?
C3 N2 C35 C36 86.3(2) . . . . ?
C3 N2 C35 C40 -90.4(2) . . . . ?
C4 C5 C6 C7 -2.4(3) . . . . ?
C5 C4 C9 C8 -5.9(3) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
C5 C6 C7 C10 179.14(19) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C6 C7 C10 C11 6.6(3) . . . . ?
C6 C7 C10 C17 -173.59(19) . . . . ?
C7 C8 C9 C4 3.5(3) . . . . ?
C7 C10 C11 C12 -127.0(2) . . . . ?
C7 C10 C11 C16 54.4(3) . . . . ?
C7 C10 C17 C18 -119.5(2) . . . . ?
C7 C10 C17 C22 64.2(3) . . . . ?
C8 C7 C10 C11 -173.68(18) . . . . ?
C8 C7 C10 C17 6.1(3) . . . . ?
C9 C4 C5 C6 5.3(3) . . . . ?
C10 C7 C8 C9 -179.7(2) . . . . ?
C10 C11 C12 C13 179.70(19) . . . . ?
C10 C11 C16 C15 -179.53(17) . . . . ?
C10 C17 C18 C19 -177.8(3) . . . . ?
C10 C17 C22 C21 176.3(2) . . . . ?
C11 C10 C17 C18 60.3(3) . . . . ?
C11 C10 C17 C22 -115.9(2) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C12 C11 C16 C15 1.8(3) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C13 C14 C15 C16 -1.2(3) . . . . ?
C14 C15 C16 C11 -0.4(3) . . . . ?
C16 C11 C12 C13 -1.7(3) . . . . ?
C17 C10 C11 C12 53.1(3) . . . . ?
C17 C10 C11 C16 -125.5(2) . . . . ?
C17 C18 C19 C20 1.3(5) . . . . ?
C18 C17 C22 C21 0.0(4) . . . . ?
C18 C19 C20 C21 0.2(5) . . . . ?
C19 C20 C21 C22 -1.5(5) . . . . ?
C20 C21 C22 C17 1.4(4) . . . . ?
C22 C17 C18 C19 -1.4(4) . . . . ?
C23 N1 C1 N2 179.94(16) . . . . ?
C23 N1 C1 C4 1.6(3) . . . . ?
C23 N1 C2 C3 -179.98(17) . . . . ?
C23 C24 C25 C26 -2.0(3) . . . . ?
C23 C24 C29 C30 -136.6(2) . . . . ?
C23 C24 C29 C31 98.4(3) . . . . ?
C23 C28 C32 C33 138.55(17) . . . . ?
C23 C28 C32 C34 -97.4(2) . . . . ?
C24 C23 C28 C27 1.8(3) . . . . ?
C24 C23 C28 C32 -178.14(17) . . . . ?
C24 C25 C26 C27 2.3(3) . . . . ?
C25 C24 C29 C30 44.8(3) . . . . ?
C25 C24 C29 C31 -80.2(3) . . . . ?
C25 C26 C27 C28 -0.4(3) . . . . ?
C26 C27 C28 C23 -1.5(3) . . . . ?
C26 C27 C28 C32 178.39(19) . . . . ?
C27 C28 C32 C33 -41.3(2) . . . . ?
C27 C28 C32 C34 82.7(2) . . . . ?
C28 C23 C24 C25 0.0(3) . . . . ?
C28 C23 C24 C29 -178.70(17) . . . . ?
C29 C24 C25 C26 176.7(2) . . . . ?
C35 N2 C1 N1 174.11(17) . . . . ?
C35 N2 C1 C4 -7.6(3) . . . . ?
C35 N2 C3 C2 -174.10(18) . . . . ?
C35 C36 C37 C38 0.2(3) . . . . ?
C35 C36 C41 C42 142.9(2) . . . . ?
C35 C36 C41 C43 -93.4(2) . . . . ?
C35 C40 C44 C45 -139.4(2) . . . . ?
C35 C40 C44 C46 97.2(2) . . . . ?
C36 C35 C40 C39 2.7(3) . . . . ?
C36 C35 C40 C44 -173.21(18) . . . . ?
C36 C37 C38 C39 1.6(3) . . . . ?
C37 C36 C41 C42 -38.5(3) . . . . ?
C37 C36 C41 C43 85.1(2) . . . . ?
C37 C38 C39 C40 -1.3(4) . . . . ?
C38 C39 C40 C35 -0.7(3) . . . . ?
C38 C39 C40 C44 175.3(2) . . . . ?
C39 C40 C44 C45 44.9(3) . . . . ?
C39 C40 C44 C46 -78.5(3) . . . . ?
C40 C35 C36 C37 -2.5(3) . . . . ?
C40 C35 C36 C41 176.16(18) . . . . ?
C41 C36 C37 C38 -178.4(2) . . . . ?

_olex2_date_sample_data_collection 2019-11-07
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.844
_oxdiff_exptl_absorpt_empirical_full_min 0.696
####################################################################### 
# 
# 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_dzw120
_database_code_depnum_ccdc_archive 'CCDC 1980595'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL, Lausanne
Switzerland
;
_audit_update_record             
;
2020-01-29 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 B F20, C11 H21 N2'
_chemical_formula_sum            'C35 H21 B F20 N2'
_chemical_formula_weight         860.35

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.40488(13)
_cell_length_b                   18.0272(3)
_cell_length_c                   11.08430(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.4773(13)
_cell_angle_gamma                90
_cell_volume                     1678.89(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    140.00(10)
_cell_measurement_reflns_used    12020
_cell_measurement_theta_min      4.8900
_cell_measurement_theta_max      76.4140

_exptl_crystal_description       irregular
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.743
_exptl_crystal_size_mid          0.543
_exptl_crystal_size_min          0.417
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 2 0.2600
0 0 1 0.2120
-2 -8 4 0.2465
-3 -9 -3 0.3100
-5 -1 2 0.2382
-1 8 5 0.3013
5 5 0 0.3795
0 -9 -5 0.2531
-5 5 0 0.3385
4 7 3 0.3483
5 -5 0 0.2344
0 6 6 0.2452
-3 9 2 0.4093
0 -11 -3 0.2696
3 -5 5 0.2887
-5 0 -1 0.2024
0 -2 -7 0.2041
5 -5 -1 0.2263
5 -4 -1 0.2159
0 5 -6 0.1921
-1 -1 -7 0.1864
2 10 -1 0.3711
_exptl_absorpt_coefficient_mu    1.609
_shelx_estimated_absorpt_T_min   0.381
_shelx_estimated_absorpt_T_max   0.553
_exptl_absorpt_correction_T_min  0.282
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      140.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.2665
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -20.00   1.00    1.00    --  -42.88 -56.00  93.00   96
  2  ω    -64.00 -13.00   1.00    1.00    --  -42.88 125.00 150.00   51
  3  ω    -85.00 -22.00   1.00    1.00    --  -42.88 -37.00 -90.00   63
  4  ω   -109.00 -45.00   1.00    1.00    --  -42.88 -37.00   0.00   64
  5  ω    -33.00  -7.00   1.00    1.00    --  -42.88 125.00-150.00   26
  6  ω    -84.00 -56.00   1.00    1.00    --  -42.88 125.00  60.00   28
  7  ω     27.00  93.00   1.00    1.00    --   42.88-125.00 -30.00   66
  8  ω     40.00  66.00   1.00    4.00    --  112.00-111.00  90.00   26
  9  ω     64.00 140.00   1.00    4.00    --  112.00 -30.00 -60.00   76
 10  ω     84.00 168.00   1.00    4.00    --  112.00  62.00 -14.01   84
 11  ω     59.00 109.00   1.00    4.00    --  112.00-111.00 -90.00   50
 12  ω    115.00 178.00   1.00    4.00    --  112.00 111.00 120.00   63
 13  ω     93.00 139.00   1.00    4.00    --  112.00  45.00  30.00   46
 14  ω     37.00 108.00   1.00    4.00    --  112.00-111.00-150.00   71
 15  ω    133.00 177.00   1.00    4.00    --  112.00  45.00 -90.00   44
 16  ω     99.00 126.00   1.00    4.00    --  112.00  45.00 -90.00   27
 17  ω    122.00 169.00   1.00    4.00    --  112.00  50.00 -30.82   47
 18  ω     43.00 104.00   1.00    4.00    --  112.00 -94.00 120.00   61
 19  ω    124.00 178.00   1.00    4.00    --  112.00  61.00 -60.00   54
 20  ω     83.00 109.00   1.00    4.00    --  112.00  61.00 -60.00   26
 21  ω    153.00 178.00   1.00    4.00    --  112.00  30.00-120.00   25
 22  ω     83.00 165.00   1.00    4.00    --  112.00  61.00   0.00   82
 23  ω     87.00 128.00   1.00    4.00    --  112.00  45.00 -60.00   41
 24  ω     43.00 103.00   1.00    4.00    --  112.00 -61.00-180.00   60
 25  ω    137.00 176.00   1.00    4.00    --  112.00  45.00 120.00   39
 26  ω     83.00 109.00   1.00    4.00    --  112.00  61.00 -30.00   26
 27  ω     50.00 128.00   1.00    4.00    --  112.00 -61.00 -30.00   78
 28  ω     89.00 114.00   1.00    4.00    --  112.00  45.00 120.00   25
 29  ω     88.00 175.00   1.00    4.00    --  112.00  61.00  30.00   87
 30  ω    136.00 172.00   1.00    4.00    --  112.00 111.00 -90.00   36
 31  ω     89.00 115.00   1.00    4.00    --  112.00  50.00 -30.82   26
 32  ω    145.00 170.00   1.00    4.00    --  112.00  63.00 -22.43   25
 33  ω     51.00  78.00   1.00    4.00    --  112.00-111.00 -60.00   27
 34  ω     86.00 113.00   1.00    4.00    --  112.00  45.00 -30.00   27
 35  ω     83.00 111.00   1.00    4.00    --  112.00  63.00 -22.43   28
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            16823
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.684
_diffrn_reflns_theta_max         76.459
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6954
_reflns_number_gt                6925
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_max     0.975
_reflns_Friedel_fraction_full    0.993

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 4.2.0 (CCDC, 2019)'
_computing_publication_material  'CIFTab (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+0.3201P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0063(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 3258 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6954
_refine_ls_number_parameters     530
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0772
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
F1 F 0.43546(17) 0.48276(8) 0.62132(12) 0.0286(3) Uani 1 1 d . . . . .
F2 F 0.20529(18) 0.50678(9) 0.46132(13) 0.0349(3) Uani 1 1 d . . . . .
F3 F 0.00973(19) 0.62709(10) 0.47923(14) 0.0391(4) Uani 1 1 d . . . . .
F4 F 0.05282(17) 0.72258(8) 0.66815(14) 0.0331(3) Uani 1 1 d . . . . .
F5 F 0.28386(17) 0.69931(8) 0.83296(12) 0.0290(3) Uani 1 1 d . . . . .
F6 F 0.50761(17) 0.42312(8) 0.98789(12) 0.0288(3) Uani 1 1 d . . . . .
F7 F 0.70454(19) 0.31418(8) 0.94461(14) 0.0331(3) Uani 1 1 d . . . . .
F8 F 0.93242(19) 0.32824(9) 0.77473(15) 0.0380(4) Uani 1 1 d . . . . .
F9 F 0.95144(18) 0.45609(10) 0.64638(14) 0.0369(3) Uani 1 1 d . . . . .
F10 F 0.74137(18) 0.56463(8) 0.67761(12) 0.0305(3) Uani 1 1 d . . . . .
F11 F 0.45752(17) 0.66635(8) 1.09013(13) 0.0289(3) Uani 1 1 d . . . . .
F12 F 0.24339(19) 0.64238(9) 1.25357(13) 0.0343(3) Uani 1 1 d . . . . .
F13 F 0.02259(18) 0.53329(10) 1.22425(13) 0.0358(3) Uani 1 1 d . . . . .
F14 F 0.02212(19) 0.44853(10) 1.02117(14) 0.0370(3) Uani 1 1 d . . . . .
F15 F 0.24421(17) 0.46685(8) 0.85774(12) 0.0283(3) Uani 1 1 d . . . . .
F16 F 0.57018(18) 0.71651(8) 0.70663(13) 0.0310(3) Uani 1 1 d . . . . .
F17 F 0.79314(19) 0.81439(8) 0.76155(14) 0.0346(3) Uani 1 1 d . . . . .
F18 F 0.98389(19) 0.79724(9) 0.96117(16) 0.0403(4) Uani 1 1 d . . . . .
F19 F 0.93770(17) 0.67954(9) 1.11145(13) 0.0326(3) Uani 1 1 d . . . . .
F20 F 0.71729(16) 0.57830(8) 1.05639(12) 0.0268(3) Uani 1 1 d . . . . .
C12 C 0.3764(3) 0.59090(12) 0.73605(18) 0.0206(4) Uani 1 1 d . . . . .
C13 C 0.3481(3) 0.54496(12) 0.63758(19) 0.0222(4) Uani 1 1 d . . . . .
C14 C 0.2270(3) 0.55574(14) 0.5517(2) 0.0254(4) Uani 1 1 d . . . . .
C15 C 0.1276(3) 0.61575(14) 0.5609(2) 0.0271(5) Uani 1 1 d . . . . .
C16 C 0.1498(3) 0.66381(13) 0.6571(2) 0.0258(4) Uani 1 1 d . . . . .
C17 C 0.2712(3) 0.65052(12) 0.7411(2) 0.0231(4) Uani 1 1 d . . . . .
C18 C 0.6116(2) 0.50125(12) 0.83487(18) 0.0210(4) Uani 1 1 d . . . . .
C19 C 0.6121(3) 0.43529(13) 0.89991(19) 0.0225(4) Uani 1 1 d . . . . .
C20 C 0.7169(3) 0.37697(13) 0.8810(2) 0.0255(4) Uani 1 1 d . . . . .
C21 C 0.8316(3) 0.38397(14) 0.7954(2) 0.0277(5) Uani 1 1 d . . . . .
C22 C 0.8392(3) 0.44876(15) 0.7301(2) 0.0277(5) Uani 1 1 d . . . . .
C23 C 0.7303(3) 0.50433(13) 0.7495(2) 0.0246(4) Uani 1 1 d . . . . .
C24 C 0.3698(3) 0.56546(12) 0.96532(19) 0.0207(4) Uani 1 1 d . . . . .
C25 C 0.3579(3) 0.60912(12) 1.06831(19) 0.0223(4) Uani 1 1 d . . . . .
C26 C 0.2453(3) 0.59862(13) 1.1550(2) 0.0248(4) Uani 1 1 d . . . . .
C27 C 0.1326(3) 0.54373(13) 1.1413(2) 0.0250(4) Uani 1 1 d . . . . .
C28 C 0.1333(3) 0.50081(14) 1.0380(2) 0.0259(4) Uani 1 1 d . . . . .
C29 C 0.2502(3) 0.51210(12) 0.95479(19) 0.0229(4) Uani 1 1 d . . . . .
C30 C 0.6269(3) 0.64215(12) 0.88071(19) 0.0209(4) Uani 1 1 d . . . . .
C31 C 0.6551(3) 0.70397(13) 0.8099(2) 0.0236(4) Uani 1 1 d . . . . .
C32 C 0.7728(3) 0.75624(13) 0.8359(2) 0.0262(4) Uani 1 1 d . . . . .
C33 C 0.8702(3) 0.74818(13) 0.9361(2) 0.0269(4) Uani 1 1 d . . . . .
C34 C 0.8476(3) 0.68742(13) 1.0100(2) 0.0245(4) Uani 1 1 d . . . . .
C35 C 0.7311(3) 0.63634(12) 0.9804(2) 0.0227(4) Uani 1 1 d . . . . .
B1 B 0.4973(3) 0.57502(13) 0.8538(2) 0.0195(4) Uani 1 1 d . . . . .
N1 N 0.6127(2) 0.36929(10) 0.42159(17) 0.0220(4) Uani 1 1 d . . . . .
N2 N 0.4785(2) 0.30222(10) 0.54619(16) 0.0214(3) Uani 1 1 d . . . . .
C1 C 0.4679(3) 0.35169(12) 0.45761(19) 0.0212(4) Uani 1 1 d . . . . .
H1 H 0.371343 0.371513 0.424912 0.025 Uiso 1 1 calc R U . . .
C2 C 0.7212(3) 0.32893(14) 0.4907(2) 0.0285(5) Uani 1 1 d . . . . .
H2 H 0.833739 0.330209 0.484887 0.034 Uiso 1 1 calc R U . . .
C3 C 0.6371(3) 0.28719(14) 0.5682(2) 0.0283(5) Uani 1 1 d . . . . .
H3 H 0.679652 0.253767 0.626927 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6543(3) 0.42511(13) 0.3265(2) 0.0246(4) Uani 1 1 d . . . . .
C5 C 0.7535(3) 0.38599(15) 0.2330(2) 0.0326(5) Uani 1 1 d . . . . .
H5A H 0.853245 0.368618 0.271039 0.049 Uiso 1 1 calc R U . . .
H5B H 0.777186 0.420621 0.167729 0.049 Uiso 1 1 calc R U . . .
H5C H 0.694024 0.343525 0.200007 0.049 Uiso 1 1 calc R U . . .
C6 C 0.5016(3) 0.45518(16) 0.2688(2) 0.0362(6) Uani 1 1 d . . . . .
H6A H 0.441002 0.414355 0.231568 0.054 Uiso 1 1 calc R U . . .
H6B H 0.527599 0.491745 0.206919 0.054 Uiso 1 1 calc R U . . .
H6C H 0.437634 0.478851 0.330678 0.054 Uiso 1 1 calc R U . . .
C7 C 0.7471(4) 0.48717(15) 0.3898(2) 0.0361(6) Uani 1 1 d . . . . .
H7A H 0.682987 0.508116 0.454109 0.054 Uiso 1 1 calc R U . . .
H7B H 0.771358 0.526063 0.331314 0.054 Uiso 1 1 calc R U . . .
H7C H 0.846492 0.467235 0.424693 0.054 Uiso 1 1 calc R U . . .
C8 C 0.3428(3) 0.26968(12) 0.6149(2) 0.0244(4) Uani 1 1 d . . . . .
C9 C 0.3591(3) 0.29801(15) 0.7443(2) 0.0323(5) Uani 1 1 d . . . . .
H9A H 0.458944 0.279759 0.781024 0.048 Uiso 1 1 calc R U . . .
H9B H 0.269324 0.280090 0.790920 0.048 Uiso 1 1 calc R U . . .
H9C H 0.359509 0.352368 0.744167 0.048 Uiso 1 1 calc R U . . .
C10 C 0.3566(3) 0.18537(14) 0.6093(3) 0.0347(5) Uani 1 1 d . . . . .
H10A H 0.347414 0.169090 0.525023 0.052 Uiso 1 1 calc R U . . .
H10B H 0.271351 0.162849 0.655512 0.052 Uiso 1 1 calc R U . . .
H10C H 0.460082 0.170019 0.643625 0.052 Uiso 1 1 calc R U . . .
C11 C 0.1867(3) 0.29579(15) 0.5567(2) 0.0311(5) Uani 1 1 d . . . . .
H11A H 0.179400 0.349905 0.562976 0.047 Uiso 1 1 calc R U . . .
H11B H 0.097495 0.273028 0.598227 0.047 Uiso 1 1 calc R U . . .
H11C H 0.182833 0.281267 0.471517 0.047 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
F1 C13 1.355(3) . ?
F2 C14 1.344(3) . ?
F3 C15 1.340(3) . ?
F4 C16 1.344(3) . ?
F5 C17 1.348(3) . ?
F6 C19 1.347(3) . ?
F7 C20 1.339(3) . ?
F8 C21 1.338(3) . ?
F9 C22 1.347(3) . ?
F10 C23 1.353(3) . ?
F11 C25 1.346(3) . ?
F12 C26 1.348(3) . ?
F13 C27 1.335(3) . ?
F14 C28 1.337(3) . ?
F15 C29 1.350(2) . ?
F16 C31 1.352(3) . ?
F17 C32 1.347(3) . ?
F18 C33 1.326(3) . ?
F19 C34 1.347(3) . ?
F20 C35 1.350(3) . ?
C12 C13 1.386(3) . ?
C12 C17 1.394(3) . ?
C12 B1 1.659(3) . ?
C13 C14 1.389(3) . ?
C14 C15 1.372(3) . ?
C15 C16 1.383(3) . ?
C16 C17 1.383(3) . ?
C18 C19 1.391(3) . ?
C18 C23 1.394(3) . ?
C18 B1 1.657(3) . ?
C19 C20 1.391(3) . ?
C20 C21 1.376(4) . ?
C21 C22 1.376(4) . ?
C22 C23 1.378(3) . ?
C24 C25 1.392(3) . ?
C24 C29 1.394(3) . ?
C24 B1 1.666(3) . ?
C25 C26 1.379(3) . ?
C26 C27 1.376(3) . ?
C27 C28 1.382(3) . ?
C28 C29 1.379(3) . ?
C30 C31 1.387(3) . ?
C30 C35 1.397(3) . ?
C30 B1 1.650(3) . ?
C31 C32 1.392(3) . ?
C32 C33 1.370(3) . ?
C33 C34 1.383(3) . ?
C34 C35 1.377(3) . ?
N1 C1 1.329(3) . ?
N1 C2 1.383(3) . ?
N1 C4 1.505(3) . ?
N2 C1 1.328(3) . ?
N2 C3 1.375(3) . ?
N2 C8 1.507(3) . ?
C2 C3 1.355(4) . ?
C4 C6 1.519(3) . ?
C4 C5 1.520(3) . ?
C4 C7 1.525(3) . ?
C8 C11 1.521(3) . ?
C8 C9 1.525(3) . ?
C8 C10 1.526(3) . ?

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
C13 C12 C17 113.31(19) . . ?
C13 C12 B1 127.32(19) . . ?
C17 C12 B1 118.57(18) . . ?
F1 C13 C12 121.10(19) . . ?
F1 C13 C14 114.51(19) . . ?
C12 C13 C14 124.3(2) . . ?
F2 C14 C15 120.1(2) . . ?
F2 C14 C13 120.1(2) . . ?
C15 C14 C13 119.8(2) . . ?
F3 C15 C14 120.7(2) . . ?
F3 C15 C16 120.5(2) . . ?
C14 C15 C16 118.7(2) . . ?
F4 C16 C15 119.6(2) . . ?
F4 C16 C17 120.9(2) . . ?
C15 C16 C17 119.5(2) . . ?
F5 C17 C16 115.96(19) . . ?
F5 C17 C12 119.68(19) . . ?
C16 C17 C12 124.4(2) . . ?
C19 C18 C23 113.2(2) . . ?
C19 C18 B1 127.92(19) . . ?
C23 C18 B1 118.79(19) . . ?
F6 C19 C18 121.43(19) . . ?
F6 C19 C20 114.4(2) . . ?
C18 C19 C20 124.2(2) . . ?
F7 C20 C21 120.4(2) . . ?
F7 C20 C19 120.1(2) . . ?
C21 C20 C19 119.5(2) . . ?
F8 C21 C22 120.6(2) . . ?
F8 C21 C20 120.5(2) . . ?
C22 C21 C20 118.9(2) . . ?
F9 C22 C21 119.2(2) . . ?
F9 C22 C23 121.1(2) . . ?
C21 C22 C23 119.7(2) . . ?
F10 C23 C22 115.9(2) . . ?
F10 C23 C18 119.6(2) . . ?
C22 C23 C18 124.6(2) . . ?
C25 C24 C29 113.1(2) . . ?
C25 C24 B1 127.63(19) . . ?
C29 C24 B1 119.08(18) . . ?
F11 C25 C26 114.49(19) . . ?
F11 C25 C24 121.6(2) . . ?
C26 C25 C24 123.9(2) . . ?
F12 C26 C27 119.2(2) . . ?
F12 C26 C25 120.5(2) . . ?
C27 C26 C25 120.3(2) . . ?
F13 C27 C26 120.8(2) . . ?
F13 C27 C28 120.7(2) . . ?
C26 C27 C28 118.5(2) . . ?
F14 C28 C29 121.2(2) . . ?
F14 C28 C27 119.5(2) . . ?
C29 C28 C27 119.3(2) . . ?
F15 C29 C28 115.5(2) . . ?
F15 C29 C24 119.71(19) . . ?
C28 C29 C24 124.8(2) . . ?
C31 C30 C35 113.3(2) . . ?
C31 C30 B1 127.51(19) . . ?
C35 C30 B1 119.05(19) . . ?
F16 C31 C30 121.3(2) . . ?
F16 C31 C32 114.8(2) . . ?
C30 C31 C32 123.9(2) . . ?
F17 C32 C33 119.8(2) . . ?
F17 C32 C31 120.0(2) . . ?
C33 C32 C31 120.2(2) . . ?
F18 C33 C32 120.7(2) . . ?
F18 C33 C34 120.9(2) . . ?
C32 C33 C34 118.4(2) . . ?
F19 C34 C35 120.6(2) . . ?
F19 C34 C33 119.7(2) . . ?
C35 C34 C33 119.7(2) . . ?
F20 C35 C34 116.2(2) . . ?
F20 C35 C30 119.3(2) . . ?
C34 C35 C30 124.4(2) . . ?
C30 B1 C18 103.29(17) . . ?
C30 B1 C12 113.81(17) . . ?
C18 B1 C12 112.57(16) . . ?
C30 B1 C24 112.12(16) . . ?
C18 B1 C24 113.41(17) . . ?
C12 B1 C24 102.04(16) . . ?
C1 N1 C2 107.70(19) . . ?
C1 N1 C4 126.95(18) . . ?
C2 N1 C4 125.31(19) . . ?
C1 N2 C3 108.07(19) . . ?
C1 N2 C8 126.71(19) . . ?
C3 N2 C8 125.18(19) . . ?
N2 C1 N1 109.74(19) . . ?
C3 C2 N1 107.2(2) . . ?
C2 C3 N2 107.3(2) . . ?
N1 C4 C6 108.94(19) . . ?
N1 C4 C5 107.98(19) . . ?
C6 C4 C5 110.5(2) . . ?
N1 C4 C7 107.07(19) . . ?
C6 C4 C7 110.4(2) . . ?
C5 C4 C7 111.8(2) . . ?
N2 C8 C11 108.71(18) . . ?
N2 C8 C9 107.11(18) . . ?
C11 C8 C9 110.5(2) . . ?
N2 C8 C10 107.9(2) . . ?
C11 C8 C10 110.9(2) . . ?
C9 C8 C10 111.5(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
C17 C12 C13 F1 -177.47(19) . . . . ?
B1 C12 C13 F1 -7.9(3) . . . . ?
C17 C12 C13 C14 -0.5(3) . . . . ?
B1 C12 C13 C14 169.1(2) . . . . ?
F1 C13 C14 F2 -0.6(3) . . . . ?
C12 C13 C14 F2 -177.8(2) . . . . ?
F1 C13 C14 C15 178.1(2) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
F2 C14 C15 F3 -1.1(4) . . . . ?
C13 C14 C15 F3 -179.8(2) . . . . ?
F2 C14 C15 C16 177.9(2) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
F3 C15 C16 F4 -0.4(3) . . . . ?
C14 C15 C16 F4 -179.5(2) . . . . ?
F3 C15 C16 C17 179.3(2) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
F4 C16 C17 F5 0.5(3) . . . . ?
C15 C16 C17 F5 -179.2(2) . . . . ?
F4 C16 C17 C12 179.9(2) . . . . ?
C15 C16 C17 C12 0.2(4) . . . . ?
C13 C12 C17 F5 179.3(2) . . . . ?
B1 C12 C17 F5 8.7(3) . . . . ?
C13 C12 C17 C16 -0.1(3) . . . . ?
B1 C12 C17 C16 -170.7(2) . . . . ?
C23 C18 C19 F6 178.70(18) . . . . ?
B1 C18 C19 F6 2.9(3) . . . . ?
C23 C18 C19 C20 -1.5(3) . . . . ?
B1 C18 C19 C20 -177.3(2) . . . . ?
F6 C19 C20 F7 2.6(3) . . . . ?
C18 C19 C20 F7 -177.2(2) . . . . ?
F6 C19 C20 C21 -178.37(19) . . . . ?
C18 C19 C20 C21 1.8(3) . . . . ?
F7 C20 C21 F8 -0.2(3) . . . . ?
C19 C20 C21 F8 -179.2(2) . . . . ?
F7 C20 C21 C22 178.8(2) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
F8 C21 C22 F9 -1.2(3) . . . . ?
C20 C21 C22 F9 179.8(2) . . . . ?
F8 C21 C22 C23 177.5(2) . . . . ?
C20 C21 C22 C23 -1.5(3) . . . . ?
F9 C22 C23 F10 1.7(3) . . . . ?
C21 C22 C23 F10 -176.9(2) . . . . ?
F9 C22 C23 C18 -179.5(2) . . . . ?
C21 C22 C23 C18 1.9(4) . . . . ?
C19 C18 C23 F10 178.40(18) . . . . ?
B1 C18 C23 F10 -5.4(3) . . . . ?
C19 C18 C23 C22 -0.4(3) . . . . ?
B1 C18 C23 C22 175.9(2) . . . . ?
C29 C24 C25 F11 -176.10(19) . . . . ?
B1 C24 C25 F11 -1.4(3) . . . . ?
C29 C24 C25 C26 3.3(3) . . . . ?
B1 C24 C25 C26 178.1(2) . . . . ?
F11 C25 C26 F12 -1.8(3) . . . . ?
C24 C25 C26 F12 178.7(2) . . . . ?
F11 C25 C26 C27 177.6(2) . . . . ?
C24 C25 C26 C27 -1.9(3) . . . . ?
F12 C26 C27 F13 -0.3(3) . . . . ?
C25 C26 C27 F13 -179.7(2) . . . . ?
F12 C26 C27 C28 178.1(2) . . . . ?
C25 C26 C27 C28 -1.3(3) . . . . ?
F13 C27 C28 F14 0.2(3) . . . . ?
C26 C27 C28 F14 -178.1(2) . . . . ?
F13 C27 C28 C29 -178.9(2) . . . . ?
C26 C27 C28 C29 2.7(3) . . . . ?
F14 C28 C29 F15 -0.5(3) . . . . ?
C27 C28 C29 F15 178.7(2) . . . . ?
F14 C28 C29 C24 179.8(2) . . . . ?
C27 C28 C29 C24 -1.1(4) . . . . ?
C25 C24 C29 F15 178.39(18) . . . . ?
B1 C24 C29 F15 3.2(3) . . . . ?
C25 C24 C29 C28 -1.9(3) . . . . ?
B1 C24 C29 C28 -177.1(2) . . . . ?
C35 C30 C31 F16 176.9(2) . . . . ?
B1 C30 C31 F16 1.7(3) . . . . ?
C35 C30 C31 C32 -1.2(3) . . . . ?
B1 C30 C31 C32 -176.5(2) . . . . ?
F16 C31 C32 F17 1.1(3) . . . . ?
C30 C31 C32 F17 179.4(2) . . . . ?
F16 C31 C32 C33 -177.8(2) . . . . ?
C30 C31 C32 C33 0.4(4) . . . . ?
F17 C32 C33 F18 0.4(4) . . . . ?
C31 C32 C33 F18 179.3(2) . . . . ?
F17 C32 C33 C34 -179.2(2) . . . . ?
C31 C32 C33 C34 -0.3(4) . . . . ?
F18 C33 C34 F19 2.9(3) . . . . ?
C32 C33 C34 F19 -177.6(2) . . . . ?
F18 C33 C34 C35 -178.5(2) . . . . ?
C32 C33 C34 C35 1.1(3) . . . . ?
F19 C34 C35 F20 -1.9(3) . . . . ?
C33 C34 C35 F20 179.5(2) . . . . ?
F19 C34 C35 C30 176.5(2) . . . . ?
C33 C34 C35 C30 -2.2(4) . . . . ?
C31 C30 C35 F20 -179.55(19) . . . . ?
B1 C30 C35 F20 -3.9(3) . . . . ?
C31 C30 C35 C34 2.2(3) . . . . ?
B1 C30 C35 C34 177.8(2) . . . . ?
C31 C30 B1 C18 114.9(2) . . . . ?
C35 C30 B1 C18 -60.0(2) . . . . ?
C31 C30 B1 C12 -7.4(3) . . . . ?
C35 C30 B1 C12 177.60(19) . . . . ?
C31 C30 B1 C24 -122.6(2) . . . . ?
C35 C30 B1 C24 62.4(2) . . . . ?
C19 C18 B1 C30 121.3(2) . . . . ?
C23 C18 B1 C30 -54.3(2) . . . . ?
C19 C18 B1 C12 -115.5(2) . . . . ?
C23 C18 B1 C12 68.9(2) . . . . ?
C19 C18 B1 C24 -0.3(3) . . . . ?
C23 C18 B1 C24 -175.85(18) . . . . ?
C13 C12 B1 C30 126.7(2) . . . . ?
C17 C12 B1 C30 -64.2(2) . . . . ?
C13 C12 B1 C18 9.6(3) . . . . ?
C17 C12 B1 C18 178.68(19) . . . . ?
C13 C12 B1 C24 -112.3(2) . . . . ?
C17 C12 B1 C24 56.8(2) . . . . ?
C25 C24 B1 C30 4.0(3) . . . . ?
C29 C24 B1 C30 178.47(18) . . . . ?
C25 C24 B1 C18 120.5(2) . . . . ?
C29 C24 B1 C18 -65.0(2) . . . . ?
C25 C24 B1 C12 -118.1(2) . . . . ?
C29 C24 B1 C12 56.3(2) . . . . ?
C3 N2 C1 N1 -0.1(2) . . . . ?
C8 N2 C1 N1 177.83(19) . . . . ?
C2 N1 C1 N2 0.0(2) . . . . ?
C4 N1 C1 N2 -177.71(19) . . . . ?
C1 N1 C2 C3 0.0(3) . . . . ?
C4 N1 C2 C3 177.8(2) . . . . ?
N1 C2 C3 N2 0.0(3) . . . . ?
C1 N2 C3 C2 0.0(3) . . . . ?
C8 N2 C3 C2 -177.9(2) . . . . ?
C1 N1 C4 C6 -4.5(3) . . . . ?
C2 N1 C4 C6 178.2(2) . . . . ?
C1 N1 C4 C5 -124.6(2) . . . . ?
C2 N1 C4 C5 58.1(3) . . . . ?
C1 N1 C4 C7 114.9(2) . . . . ?
C2 N1 C4 C7 -62.5(3) . . . . ?
C1 N2 C8 C11 6.6(3) . . . . ?
C3 N2 C8 C11 -175.8(2) . . . . ?
C1 N2 C8 C9 -112.8(2) . . . . ?
C3 N2 C8 C9 64.7(3) . . . . ?
C1 N2 C8 C10 127.0(2) . . . . ?
C3 N2 C8 C10 -55.5(3) . . . . ?

_refine_diff_density_max         0.250
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_dzw-113
_database_code_depnum_ccdc_archive 'CCDC 1980461'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani '
;EPFL, Lausanne
Switzerland
;
_audit_update_record             
;
2020-01-28 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;
_audit_creation_date             2019-11-11
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.11 svn.r3662 for OlexSys, GUI svn.r5962)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 B F20, C27 H37 N2, C H2 Cl2'
_chemical_formula_sum            'C52 H39 B Cl2 F20 N2'
_chemical_formula_weight         1153.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H39 B Cl2 F20 N2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.4784(2)
_cell_length_b                   12.6328(3)
_cell_length_c                   17.6483(5)
_cell_angle_alpha                69.366(2)
_cell_angle_beta                 84.7909(18)
_cell_angle_gamma                78.9069(16)
_cell_volume                     2554.11(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13414
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.5510
_cell_measurement_theta_min      3.7650
_shelx_estimated_absorpt_T_max   0.703
_shelx_estimated_absorpt_T_min   0.421
_exptl_absorpt_coefficient_mu    2.156
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.279
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.62a (Rigaku Oxford Diffraction, 2019)
 Numerical absorption correction based on Gaussian integration over
 a multifaceted crystal model.
 Empirical absorption correction using spherical harmonics
 as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 1 0.2059
-1 1 -1 0.1551
1 0 0 0.1721
-1 0 0 0.1721
-1 2 2 0.0741
1 -2 -2 0.1022
2 1 -1 0.1579
-1 -2 -1 0.2199
-2 -1 2 0.2217
2 2 1 0.1681
0 1 2 0.1523
0 -1 -2 0.1668
0 -1 1 0.2157

_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.426
_exptl_crystal_size_min          0.176
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 -1.0000 1.0000 0.2168 -0.0164 0.0916
-1.0000 1.0000 -1.0000 -0.2168 0.0164 -0.0916
1.0000 -0.0000 -0.0000 0.0339 0.0024 0.1212
-1.0000 0.0000 0.0000 -0.0339 -0.0024 -0.1212
-1.0000 2.0000 2.0000 -0.1565 -0.2386 -0.1343
1.0000 -2.0000 -2.0000 0.1565 0.2386 0.1343
2.0000 1.0000 -1.0000 -0.1151 0.0237 0.2719
-1.0000 -2.0000 -1.0000 0.1495 0.1653 -0.1261
-2.0000 -1.0000 2.0000 0.1759 -0.0921 -0.2899
2.0000 2.0000 1.0000 -0.1156 -0.1628 0.2473
-0.0000 1.0000 2.0000 -0.0005 -0.1865 -0.0246
0.0000 -1.0000 -2.0000 0.0005 0.1865 0.0246
0.0000 -1.0000 1.0000 0.1829 -0.0188 -0.0295

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0106
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18050
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.740
_diffrn_reflns_theta_min         2.676
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -29.00   1.00    5.00    --  -41.04 -38.00-180.00   73
  2  ω   -111.00 -19.00   1.00    5.00    --  -41.04 -57.00 -30.00   92
  3  ω    -66.00  -2.00   1.00    5.00    --  -41.04  57.00 -30.00   64
  4  ω     23.00 114.00   1.00    5.00    --   41.04  38.00  90.00   91
  5  ω      7.00  82.00   1.00    5.00    --   41.04 -99.00 120.00   75
  6  ω    117.00 152.00   1.00   20.00    --  105.15  77.00 -60.00   35
  7  ω     27.00  98.00   1.00   20.00    --  105.15 -94.00 -60.00   71
  8  ω     70.00 142.00   1.00   20.00    --  105.15 178.00-180.00   72
  9  ω     85.00 177.00   1.00   20.00    --  105.15  30.00-150.00   92
 10  ω     68.00 108.00   1.00   20.00    --  105.15-112.00 -94.00   40
 11  ω     40.00 109.00   1.00   20.00    --  105.15-111.00 150.00   69
 12  ω     71.00 109.00   1.00   20.00    --  105.15-111.00  30.00   38
 13  ω     85.00 173.00   1.00   20.00    --  105.15  45.00 -90.00   88
 14  ω     50.00 130.00   1.00   20.00    --  105.15 -45.00 -60.00   80
 15  ω     35.00 130.00   1.00   20.00    --  105.15 -61.00 120.00   95
 16  ω     44.00 133.00   1.00   20.00    --  105.15 -30.00-120.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0338925000
_diffrn_orient_matrix_UB_12      -0.1220756000
_diffrn_orient_matrix_UB_13      0.0607858000
_diffrn_orient_matrix_UB_21      0.0024408000
_diffrn_orient_matrix_UB_22      -0.0496395000
_diffrn_orient_matrix_UB_23      -0.0684490000
_diffrn_orient_matrix_UB_31      0.1211743000
_diffrn_orient_matrix_UB_32      0.0114984000
_diffrn_orient_matrix_UB_33      -0.0180486000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9345
_reflns_number_total             9870
_reflns_odcompleteness_completeness 99.99
_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 1.171.40.62a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.62a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.62a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0018(2)
_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   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         9870
_refine_ls_number_restraints     439
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0868P)²+1.9836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1510
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1A-C52A
 1.777 with sigma of 0.02
 Cl1B-C52B
 1.777 with sigma of 0.01
 Cl2-C52B = Cl2-C52A
 1.765 with sigma of 0.02
 Cl1B-Cl2 = Cl1A-Cl2
 2.916 with sigma of 0.04
 F1A-C29A \\sim F1B-C29B \\sim F2A-C30A \\sim F2B-C30B \\sim F3A-C31A \\sim
F3B-C31B \\sim F4A-C32A ~
 F4B-C32B \\sim F5A-C33A \\sim F5B-C33B
 with sigma of 0.02
3. Restrained planarity
 F5B, C31B, C29B, C33B, C28B, F1B, C30B, F2B, C32B, F3B, F4B
 with sigma of 0.1
 F5A, C31A, C29A, C33A, C28A, F1A, C30A, F2A, C32A, F3A, F4A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
F2A \\sim C30A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F1A \\sim F1B \\sim F2A \\sim F2B \\sim F3A \\sim F3B \\sim F4A \\sim F4B \\sim
F5A \\sim F5B \\sim C28A \\sim C28B \\sim C29A \\sim C29B \\sim C30A \\sim C30B
\\sim C31A \\sim C31B \\sim C32A \\sim C32B \\sim C33A \\sim C33B: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
Cl1A \\sim Cl1B \\sim Cl2 \\sim C52A \\sim C52B: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
5. Others
 Sof(Cl1B)=Sof(C52B)=Sof(H52C)=Sof(H52D)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=
 Sof(F5B)=Sof(C28B)=Sof(C29B)=Sof(C30B)=Sof(C31B)=Sof(C32B)=Sof(C33B)=1-FVAR(1)
 Sof(Cl1A)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=
 Sof(F5A)=Sof(C28A)=Sof(C29A)=Sof(C30A)=Sof(C31A)=Sof(C32A)=Sof(C33A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
6.b Secondary CH2 refined with riding coordinates:
 C52A(H52A,H52B), C52B(H52C,H52D)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20)
6.d Fitted hexagon refined as free rotating group:
 C28B(C29B,C30B,C31B,C32B,C33B)
6.e Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Cl1A Cl 0.3510(4) 0.1577(4) 0.7738(2) 0.1441(11) Uani 0.679(7) 1 d D U P A 1
Cl1B Cl 0.3992(7) 0.0929(8) 0.7976(4) 0.119(2) Uani 0.321(7) 1 d D U P A 2
Cl2 Cl 0.34982(10) -0.00822(8) 0.69136(6) 0.0903(3) Uani 1 1 d D U . . .
C52A C 0.3470(8) 0.1343(6) 0.6852(4) 0.0998(15) Uani 0.679(7) 1 d D U P A 1
H52A H 0.409857 0.162305 0.650661 0.120 Uiso 0.679(7) 1 calc R U P A 1
H52B H 0.279739 0.181642 0.657228 0.120 Uiso 0.679(7) 1 calc R U P A 1
C52B C 0.3034(14) 0.1191(13) 0.7190(10) 0.107(2) Uani 0.321(7) 1 d D U P A 2
H52C H 0.310240 0.190343 0.672941 0.128 Uiso 0.321(7) 1 calc R U P A 2
H52D H 0.227063 0.122861 0.740151 0.128 Uiso 0.321(7) 1 calc R U P A 2
F1A F 0.5579(6) 0.6699(5) 0.6254(5) 0.0457(12) Uani 0.679(7) 1 d D U P A 1
F1B F 0.5590(14) 0.6448(12) 0.6146(11) 0.051(3) Uani 0.321(7) 1 d D U P A 2
F2A F 0.5850(4) 0.8517(4) 0.4975(3) 0.0677(14) Uani 0.679(7) 1 d D U P A 1
F2B F 0.5880(10) 0.8168(10) 0.4802(8) 0.071(3) Uani 0.321(7) 1 d D U P A 2
F3A F 0.4095(6) 1.0113(5) 0.4256(4) 0.0622(14) Uani 0.679(7) 1 d D U P A 1
F3B F 0.4237(12) 0.9847(10) 0.4108(7) 0.060(2) Uani 0.321(7) 1 d D U P A 2
F4A F 0.2049(7) 0.9828(8) 0.4899(5) 0.0377(14) Uani 0.679(7) 1 d D U P A 1
F4B F 0.2190(15) 0.9863(16) 0.4782(12) 0.037(2) Uani 0.321(7) 1 d D U P A 2
F5A F 0.1762(7) 0.8028(14) 0.6120(7) 0.0291(13) Uani 0.679(7) 1 d D U P A 1
F5B F 0.1813(16) 0.803(3) 0.6228(15) 0.029(2) Uani 0.321(7) 1 d D U P A 2
F6 F 0.45313(13) 0.50568(14) 0.58939(8) 0.0561(4) Uani 1 1 d . . . . .
F7 F 0.59603(18) 0.31029(19) 0.62274(11) 0.0868(7) Uani 1 1 d . . . . .
F8 F 0.65778(15) 0.18848(14) 0.77801(11) 0.0683(5) Uani 1 1 d . . . . .
F9 F 0.56910(13) 0.26635(12) 0.89961(9) 0.0519(4) Uani 1 1 d . . . . .
F10 F 0.42501(11) 0.45826(10) 0.86874(7) 0.0371(3) Uani 1 1 d . . . . .
F11 F 0.21702(10) 0.44492(10) 0.81859(7) 0.0360(3) Uani 1 1 d . . . . .
F12 F 0.08366(12) 0.32151(12) 0.79090(8) 0.0470(3) Uani 1 1 d . . . . .
F13 F 0.03212(11) 0.35379(11) 0.63693(8) 0.0431(3) Uani 1 1 d . . . . .
F14 F 0.11000(12) 0.52237(11) 0.51116(7) 0.0421(3) Uani 1 1 d . . . . .
F15 F 0.24606(10) 0.63995(10) 0.53558(7) 0.0346(3) Uani 1 1 d . . . . .
F16 F 0.48408(10) 0.67856(11) 0.78011(8) 0.0403(3) Uani 1 1 d . . . . .
F17 F 0.44218(14) 0.78254(14) 0.88990(11) 0.0610(4) Uani 1 1 d . . . . .
F18 F 0.23242(16) 0.83182(15) 0.94424(10) 0.0660(5) Uani 1 1 d . . . . .
F19 F 0.06726(12) 0.77440(13) 0.88401(9) 0.0503(4) Uani 1 1 d . . . . .
F20 F 0.10594(9) 0.67091(11) 0.77622(7) 0.0355(3) Uani 1 1 d . . . . .
C28A C 0.3654(6) 0.7178(5) 0.6260(4) 0.0288(8) Uani 0.679(7) 1 d . U P A 1
C28B C 0.3628(11) 0.7240(10) 0.6207(7) 0.0305(15) Uani 0.321(7) 1 d G U P A 2
C29B C 0.4680(10) 0.7228(7) 0.5872(7) 0.0386(15) Uani 0.321(7) 1 d DG U P A 2
C30B C 0.4896(7) 0.8104(8) 0.5166(6) 0.0448(16) Uani 0.321(7) 1 d DG U P A 2
C31B C 0.4060(9) 0.8993(7) 0.4795(6) 0.0420(15) Uani 0.321(7) 1 d DG U P A 2
C32B C 0.3008(8) 0.9005(10) 0.5131(8) 0.0346(15) Uani 0.321(7) 1 d DG U P A 2
C33B C 0.2792(9) 0.8129(13) 0.5837(9) 0.0287(14) Uani 0.321(7) 1 d DG U P A 2
C29A C 0.4666(5) 0.7439(4) 0.5924(3) 0.0372(9) Uani 0.679(7) 1 d D U P A 1
C30A C 0.4825(4) 0.8391(4) 0.5265(3) 0.0444(10) Uani 0.679(7) 1 d D U P A 1
C31A C 0.3940(5) 0.9196(4) 0.4911(3) 0.0428(10) Uani 0.679(7) 1 d D U P A 1
C32A C 0.2921(4) 0.9041(5) 0.5235(4) 0.0319(8) Uani 0.679(7) 1 d D U P A 1
C33A C 0.2823(5) 0.8064(6) 0.5889(4) 0.0276(8) Uani 0.679(7) 1 d D U P A 1
C34 C 0.43422(15) 0.49644(17) 0.72631(12) 0.0299(4) Uani 1 1 d . . . . .
C35 C 0.48154(19) 0.4511(2) 0.66748(13) 0.0416(5) Uani 1 1 d . . . . .
C36 C 0.5555(2) 0.3499(2) 0.68314(16) 0.0529(6) Uani 1 1 d . . . . .
C37 C 0.5862(2) 0.2881(2) 0.76121(17) 0.0487(6) Uani 1 1 d . . . . .
C38 C 0.54155(19) 0.32712(18) 0.82278(14) 0.0387(5) Uani 1 1 d . . . . .
C39 C 0.46691(16) 0.42890(17) 0.80418(12) 0.0311(4) Uani 1 1 d . . . . .
C40 C 0.23842(15) 0.55151(15) 0.67948(11) 0.0254(4) Uani 1 1 d . . . . .
C41 C 0.19212(16) 0.46779(16) 0.74077(11) 0.0287(4) Uani 1 1 d . . . . .
C42 C 0.12334(17) 0.40236(17) 0.72843(13) 0.0337(4) Uani 1 1 d . . . . .
C43 C 0.09664(17) 0.41880(17) 0.65054(13) 0.0335(4) Uani 1 1 d . . . . .
C44 C 0.13828(17) 0.50162(17) 0.58735(12) 0.0310(4) Uani 1 1 d . . . . .
C45 C 0.20802(16) 0.56412(15) 0.60246(11) 0.0274(4) Uani 1 1 d . . . . .
C46 C 0.29890(15) 0.66512(15) 0.77336(11) 0.0265(4) Uani 1 1 d . . . . .
C47 C 0.37878(17) 0.69929(17) 0.80539(13) 0.0324(4) Uani 1 1 d . . . . .
C48 C 0.3592(2) 0.75388(19) 0.86206(15) 0.0414(5) Uani 1 1 d . . . . .
C49 C 0.2542(2) 0.77980(19) 0.88853(14) 0.0431(5) Uani 1 1 d . . . . .
C50 C 0.17114(19) 0.75015(18) 0.85836(13) 0.0369(5) Uani 1 1 d . . . . .
C51 C 0.19441(16) 0.69466(16) 0.80228(11) 0.0292(4) Uani 1 1 d . . . . .
B1 B 0.33437(17) 0.60905(18) 0.70137(12) 0.0256(4) Uani 1 1 d . . . . .
N1 N 0.20832(13) 0.10473(13) 0.20796(9) 0.0248(3) Uani 1 1 d . . . . .
N2 N 0.23211(12) 0.25117(12) 0.23675(9) 0.0237(3) Uani 1 1 d . . . . .
C1 C 0.16183(15) 0.20900(15) 0.20753(11) 0.0244(4) Uani 1 1 d . . . . .
H1 H 0.090553 0.246952 0.189429 0.029 Uiso 1 1 calc R U . . .
C2 C 0.31168(16) 0.07972(17) 0.23820(12) 0.0314(4) Uani 1 1 d . . . . .
H2 H 0.362753 0.010911 0.245217 0.038 Uiso 1 1 calc R U . . .
C3 C 0.32685(15) 0.17119(17) 0.25600(12) 0.0296(4) Uani 1 1 d . . . . .
H3 H 0.390652 0.179061 0.277672 0.036 Uiso 1 1 calc R U . . .
C4 C 0.15854(15) 0.03237(15) 0.17830(11) 0.0259(4) Uani 1 1 d . . . . .
C5 C 0.09360(17) -0.04053(16) 0.23229(12) 0.0309(4) Uani 1 1 d . . . . .
C6 C 0.04730(19) -0.10897(18) 0.20191(15) 0.0395(5) Uani 1 1 d . . . . .
H6 H 0.002220 -0.159953 0.236386 0.047 Uiso 1 1 calc R U . . .
C7 C 0.0660(2) -0.1037(2) 0.12235(15) 0.0435(5) Uani 1 1 d . . . . .
H7 H 0.033576 -0.150990 0.102828 0.052 Uiso 1 1 calc R U . . .
C8 C 0.1314(2) -0.03054(19) 0.07089(13) 0.0409(5) Uani 1 1 d . . . . .
H8 H 0.143467 -0.028139 0.016422 0.049 Uiso 1 1 calc R U . . .
C9 C 0.17995(17) 0.03982(16) 0.09794(12) 0.0318(4) Uani 1 1 d . . . . .
C10 C 0.0739(2) -0.04798(17) 0.32006(13) 0.0371(5) Uani 1 1 d . . . . .
H10 H 0.106166 0.014170 0.327561 0.045 Uiso 1 1 calc R U . . .
C11 C 0.1296(2) -0.1622(2) 0.37772(14) 0.0444(5) Uani 1 1 d . . . . .
H11A H 0.208471 -0.171575 0.366106 0.067 Uiso 1 1 calc R U . . .
H11B H 0.100634 -0.224832 0.370596 0.067 Uiso 1 1 calc R U . . .
H11C H 0.115577 -0.163940 0.433651 0.067 Uiso 1 1 calc R U . . .
C12 C -0.0479(3) -0.0283(3) 0.34108(18) 0.0656(9) Uani 1 1 d . . . . .
H12A H -0.080302 -0.091700 0.338491 0.098 Uiso 1 1 calc R U . . .
H12B H -0.083426 0.044155 0.302338 0.098 Uiso 1 1 calc R U . . .
H12C H -0.058147 -0.024842 0.395920 0.098 Uiso 1 1 calc R U . . .
C13 C 0.2531(2) 0.11906(19) 0.04171(13) 0.0417(5) Uani 1 1 d . . . . .
H13 H 0.273035 0.166719 0.071284 0.050 Uiso 1 1 calc R U . . .
C14 C 0.3586(3) 0.0501(3) 0.0208(3) 0.0793(11) Uani 1 1 d . . . . .
H14A H 0.341727 0.004613 -0.010100 0.119 Uiso 1 1 calc R U . . .
H14B H 0.394725 -0.001372 0.070867 0.119 Uiso 1 1 calc R U . . .
H14C H 0.407137 0.102642 -0.011681 0.119 Uiso 1 1 calc R U . . .
C15 C 0.1948(4) 0.2000(3) -0.0340(2) 0.0895(12) Uani 1 1 d . . . . .
H15A H 0.131541 0.248680 -0.019108 0.134 Uiso 1 1 calc R U . . .
H15B H 0.170237 0.155418 -0.062588 0.134 Uiso 1 1 calc R U . . .
H15C H 0.244939 0.248274 -0.069348 0.134 Uiso 1 1 calc R U . . .
C16 C 0.21338(15) 0.36460(15) 0.24398(11) 0.0254(4) Uani 1 1 d . . . . .
C17 C 0.18722(15) 0.37177(15) 0.32113(11) 0.0261(4) Uani 1 1 d . . . . .
C18 C 0.17406(17) 0.48098(17) 0.32637(13) 0.0322(4) Uani 1 1 d . . . . .
H18 H 0.157624 0.490462 0.377460 0.039 Uiso 1 1 calc R U . . .
C19 C 0.18459(18) 0.57604(17) 0.25820(14) 0.0371(5) Uani 1 1 d . . . . .
H19 H 0.175199 0.649701 0.263277 0.045 Uiso 1 1 calc R U . . .
C20 C 0.20845(19) 0.56540(17) 0.18316(13) 0.0370(5) Uani 1 1 d . . . . .
H20 H 0.213800 0.631957 0.137082 0.044 Uiso 1 1 calc R U . . .
C21 C 0.22488(17) 0.45795(17) 0.17401(12) 0.0306(4) Uani 1 1 d . . . . .
C22 C 0.17056(15) 0.26665(16) 0.39419(11) 0.0272(4) Uani 1 1 d . . . . .
H22 H 0.228579 0.201129 0.391756 0.033 Uiso 1 1 calc R U . . .
C23 C 0.17875(19) 0.2830(2) 0.47474(13) 0.0377(5) Uani 1 1 d . . . . .
H23A H 0.114474 0.336353 0.483199 0.057 Uiso 1 1 calc R U . . .
H23B H 0.244890 0.314450 0.474162 0.057 Uiso 1 1 calc R U . . .
H23C H 0.182153 0.208869 0.518727 0.057 Uiso 1 1 calc R U . . .
C24 C 0.05909(16) 0.23381(17) 0.39138(13) 0.0327(4) Uani 1 1 d . . . . .
H24A H 0.054527 0.218949 0.340989 0.049 Uiso 1 1 calc R U . . .
H24B H 0.000811 0.296945 0.393628 0.049 Uiso 1 1 calc R U . . .
H24C H 0.050786 0.164561 0.437746 0.049 Uiso 1 1 calc R U . . .
C25 C 0.2514(2) 0.44694(19) 0.09099(12) 0.0389(5) Uani 1 1 d . . . . .
H25 H 0.272257 0.363352 0.098794 0.047 Uiso 1 1 calc R U . . .
C26 C 0.3482(2) 0.5054(2) 0.04944(14) 0.0476(6) Uani 1 1 d . . . . .
H26A H 0.412307 0.471105 0.083520 0.071 Uiso 1 1 calc R U . . .
H26B H 0.329933 0.587580 0.041308 0.071 Uiso 1 1 calc R U . . .
H26C H 0.364218 0.494915 -0.003111 0.071 Uiso 1 1 calc R U . . .
C27 C 0.1504(3) 0.4945(3) 0.03846(16) 0.0607(7) Uani 1 1 d . . . . .
H27A H 0.127590 0.576271 0.030502 0.091 Uiso 1 1 calc R U . . .
H27B H 0.091054 0.452928 0.065393 0.091 Uiso 1 1 calc R U . . .
H27C H 0.167941 0.484706 -0.014205 0.091 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
Cl1A C52A 1.697(7) . ?
Cl1B C52B 1.812(9) . ?
Cl2 C52A 1.758(7) . ?
Cl2 C52B 1.818(14) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
F1A C29A 1.356(6) . ?
F1B C29B 1.352(12) . ?
F2A C30A 1.351(5) . ?
F2B C30B 1.336(11) . ?
F3A C31A 1.348(5) . ?
F3B C31B 1.344(10) . ?
F4A C32A 1.345(6) . ?
F4B C32B 1.346(12) . ?
F5A C33A 1.354(7) . ?
F5B C33B 1.352(13) . ?
F6 C35 1.351(3) . ?
F7 C36 1.350(3) . ?
F8 C37 1.349(3) . ?
F9 C38 1.340(3) . ?
F10 C39 1.351(2) . ?
F11 C41 1.353(2) . ?
F12 C42 1.344(2) . ?
F13 C43 1.345(2) . ?
F14 C44 1.343(2) . ?
F15 C45 1.346(2) . ?
F16 C47 1.356(2) . ?
F17 C48 1.344(3) . ?
F18 C49 1.346(3) . ?
F19 C50 1.348(3) . ?
F20 C51 1.355(2) . ?
C28A C29A 1.394(5) . ?
C28A C33A 1.385(4) . ?
C28A B1 1.622(5) . ?
C28B C29B 1.3900 . ?
C28B C33B 1.3900 . ?
C28B B1 1.706(9) . ?
C29B C30B 1.3900 . ?
C30B C31B 1.3900 . ?
C31B C32B 1.3900 . ?
C32B C33B 1.3900 . ?
C29A C30A 1.379(5) . ?
C30A C31A 1.374(5) . ?
C31A C32A 1.367(5) . ?
C32A C33A 1.378(4) . ?
C34 C35 1.390(3) . ?
C34 C39 1.387(3) . ?
C34 B1 1.657(3) . ?
C35 C36 1.381(3) . ?
C36 C37 1.370(4) . ?
C37 C38 1.377(4) . ?
C38 C39 1.388(3) . ?
C40 C41 1.392(3) . ?
C40 C45 1.391(3) . ?
C40 B1 1.652(3) . ?
C41 C42 1.379(3) . ?
C42 C43 1.378(3) . ?
C43 C44 1.375(3) . ?
C44 C45 1.381(3) . ?
C46 C47 1.393(3) . ?
C46 C51 1.388(3) . ?
C46 B1 1.650(3) . ?
C47 C48 1.383(3) . ?
C48 C49 1.370(4) . ?
C49 C50 1.374(3) . ?
C50 C51 1.383(3) . ?
N1 C1 1.331(2) . ?
N1 C2 1.377(3) . ?
N1 C4 1.453(2) . ?
N2 C1 1.332(2) . ?
N2 C3 1.380(2) . ?
N2 C16 1.456(2) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.349(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 C9 1.392(3) . ?
C5 C6 1.394(3) . ?
C5 C10 1.519(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(3) . ?
C9 C13 1.518(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.519(3) . ?
C10 C12 1.526(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.525(4) . ?
C13 C15 1.512(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.401(3) . ?
C16 C21 1.394(3) . ?
C17 C18 1.392(3) . ?
C17 C22 1.523(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(3) . ?
C21 C25 1.521(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.522(3) . ?
C22 C24 1.536(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.530(3) . ?
C25 C27 1.528(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
Cl1A C52A Cl2 116.9(4) . . ?
Cl1A C52A H52A 108.1 . . ?
Cl1A C52A H52B 108.1 . . ?
Cl2 C52A H52A 108.1 . . ?
Cl2 C52A H52B 108.1 . . ?
H52A C52A H52B 107.3 . . ?
Cl1B C52B Cl2 99.9(7) . . ?
Cl1B C52B H52C 111.8 . . ?
Cl1B C52B H52D 111.8 . . ?
Cl2 C52B H52C 111.8 . . ?
Cl2 C52B H52D 111.8 . . ?
H52C C52B H52D 109.5 . . ?
C29A C28A B1 130.7(4) . . ?
C33A C28A C29A 110.5(3) . . ?
C33A C28A B1 118.7(4) . . ?
C29B C28B C33B 120.0 . . ?
C29B C28B B1 119.5(8) . . ?
C33B C28B B1 120.2(8) . . ?
F1B C29B C28B 128.4(11) . . ?
F1B C29B C30B 111.6(11) . . ?
C28B C29B C30B 120.0 . . ?
F2B C30B C29B 124.3(8) . . ?
F2B C30B C31B 115.7(8) . . ?
C29B C30B C31B 120.0 . . ?
F3B C31B C30B 121.6(8) . . ?
F3B C31B C32B 118.4(8) . . ?
C30B C31B C32B 120.0 . . ?
F4B C32B C31B 120.7(12) . . ?
F4B C32B C33B 119.3(12) . . ?
C33B C32B C31B 120.0 . . ?
F5B C33B C28B 113.6(18) . . ?
F5B C33B C32B 126.4(18) . . ?
C32B C33B C28B 120.0 . . ?
F1A C29A C28A 118.4(5) . . ?
F1A C29A C30A 116.3(5) . . ?
C30A C29A C28A 125.3(3) . . ?
F2A C30A C29A 119.4(4) . . ?
F2A C30A C31A 120.9(4) . . ?
C31A C30A C29A 119.7(3) . . ?
F3A C31A C30A 119.6(4) . . ?
F3A C31A C32A 121.7(4) . . ?
C32A C31A C30A 118.8(3) . . ?
F4A C32A C31A 119.4(6) . . ?
F4A C32A C33A 122.2(6) . . ?
C31A C32A C33A 118.4(3) . . ?
F5A C33A C28A 121.9(9) . . ?
F5A C33A C32A 110.9(9) . . ?
C32A C33A C28A 127.1(3) . . ?
C35 C34 B1 119.44(17) . . ?
C39 C34 C35 113.51(18) . . ?
C39 C34 B1 126.31(17) . . ?
F6 C35 C34 119.65(19) . . ?
F6 C35 C36 116.0(2) . . ?
C36 C35 C34 124.4(2) . . ?
F7 C36 C35 120.8(2) . . ?
F7 C36 C37 119.8(2) . . ?
C37 C36 C35 119.4(2) . . ?
F8 C37 C36 120.4(2) . . ?
F8 C37 C38 120.2(2) . . ?
C36 C37 C38 119.4(2) . . ?
F9 C38 C37 120.1(2) . . ?
F9 C38 C39 120.8(2) . . ?
C37 C38 C39 119.1(2) . . ?
F10 C39 C34 121.00(17) . . ?
F10 C39 C38 114.82(18) . . ?
C34 C39 C38 124.2(2) . . ?
C41 C40 B1 119.63(16) . . ?
C45 C40 C41 113.08(17) . . ?
C45 C40 B1 126.52(16) . . ?
F11 C41 C40 119.14(17) . . ?
F11 C41 C42 116.08(17) . . ?
C42 C41 C40 124.75(18) . . ?
F12 C42 C41 121.11(18) . . ?
F12 C42 C43 119.54(18) . . ?
C43 C42 C41 119.33(19) . . ?
F13 C43 C42 120.35(19) . . ?
F13 C43 C44 120.90(18) . . ?
C44 C43 C42 118.75(18) . . ?
F14 C44 C43 119.85(18) . . ?
F14 C44 C45 120.20(18) . . ?
C43 C44 C45 119.94(18) . . ?
F15 C45 C40 121.51(17) . . ?
F15 C45 C44 114.36(16) . . ?
C44 C45 C40 124.13(18) . . ?
C47 C46 B1 118.84(17) . . ?
C51 C46 C47 113.00(18) . . ?
C51 C46 B1 127.82(17) . . ?
F16 C47 C46 118.83(18) . . ?
F16 C47 C48 116.35(18) . . ?
C48 C47 C46 124.8(2) . . ?
F17 C48 C47 120.4(2) . . ?
F17 C48 C49 120.5(2) . . ?
C49 C48 C47 119.1(2) . . ?
F18 C49 C48 120.7(2) . . ?
F18 C49 C50 120.3(2) . . ?
C48 C49 C50 119.0(2) . . ?
F19 C50 C49 119.9(2) . . ?
F19 C50 C51 120.2(2) . . ?
C49 C50 C51 119.9(2) . . ?
F20 C51 C46 121.30(17) . . ?
F20 C51 C50 114.66(18) . . ?
C50 C51 C46 124.04(19) . . ?
C28A B1 C34 113.9(3) . . ?
C28A B1 C40 112.7(3) . . ?
C28A B1 C46 102.4(3) . . ?
C34 B1 C28B 115.3(5) . . ?
C40 B1 C28B 110.9(6) . . ?
C40 B1 C34 100.21(14) . . ?
C46 B1 C28B 102.7(5) . . ?
C46 B1 C34 113.95(15) . . ?
C46 B1 C40 114.29(15) . . ?
C1 N1 C2 108.66(16) . . ?
C1 N1 C4 124.95(15) . . ?
C2 N1 C4 126.34(15) . . ?
C1 N2 C3 108.62(15) . . ?
C1 N2 C16 125.49(15) . . ?
C3 N2 C16 125.85(15) . . ?
N1 C1 N2 108.48(16) . . ?
N1 C1 H1 125.8 . . ?
N2 C1 H1 125.8 . . ?
N1 C2 H2 126.4 . . ?
C3 C2 N1 107.22(16) . . ?
C3 C2 H2 126.4 . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 107.01(17) . . ?
C2 C3 H3 126.5 . . ?
C5 C4 N1 117.89(16) . . ?
C9 C4 N1 117.66(17) . . ?
C9 C4 C5 124.45(18) . . ?
C4 C5 C6 116.41(19) . . ?
C4 C5 C10 122.93(17) . . ?
C6 C5 C10 120.66(19) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(2) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(2) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 116.62(19) . . ?
C4 C9 C13 122.58(18) . . ?
C8 C9 C13 120.79(19) . . ?
C5 C10 H10 107.9 . . ?
C5 C10 C11 111.64(17) . . ?
C5 C10 C12 111.3(2) . . ?
C11 C10 H10 107.9 . . ?
C11 C10 C12 110.1(2) . . ?
C12 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.6 . . ?
C9 C13 C14 110.8(2) . . ?
C14 C13 H13 107.6 . . ?
C15 C13 C9 111.8(2) . . ?
C15 C13 H13 107.6 . . ?
C15 C13 C14 111.2(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 117.59(16) . . ?
C21 C16 N2 117.69(16) . . ?
C21 C16 C17 124.71(17) . . ?
C16 C17 C22 121.75(16) . . ?
C18 C17 C16 116.05(17) . . ?
C18 C17 C22 122.17(17) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.01(19) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.03(18) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.82(19) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 116.35(18) . . ?
C16 C21 C25 123.15(17) . . ?
C20 C21 C25 120.49(18) . . ?
C17 C22 H22 108.0 . . ?
C17 C22 C24 110.55(15) . . ?
C23 C22 C17 113.29(16) . . ?
C23 C22 H22 108.0 . . ?
C23 C22 C24 108.81(16) . . ?
C24 C22 H22 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.8 . . ?
C21 C25 C26 111.63(18) . . ?
C21 C25 C27 110.3(2) . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C27 C25 C26 111.4(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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
F1A C29A C30A F2A 2.0(6) . . . . ?
F1A C29A C30A C31A -178.3(4) . . . . ?
F1B C29B C30B F2B 0.2(7) . . . . ?
F1B C29B C30B C31B -179.5(5) . . . . ?
F2A C30A C31A F3A 1.2(7) . . . . ?
F2A C30A C31A C32A -178.9(4) . . . . ?
F2B C30B C31B F3B 1.0(7) . . . . ?
F2B C30B C31B C32B -179.7(6) . . . . ?
F3A C31A C32A F4A -0.7(6) . . . . ?
F3A C31A C32A C33A 178.0(4) . . . . ?
F3B C31B C32B F4B -1.0(9) . . . . ?
F3B C31B C32B C33B 179.3(5) . . . . ?
F4A C32A C33A F5A 0.5(5) . . . . ?
F4A C32A C33A C28A 176.9(4) . . . . ?
F4B C32B C33B F5B 0.4(6) . . . . ?
F4B C32B C33B C28B -179.7(7) . . . . ?
F6 C35 C36 F7 0.4(4) . . . . ?
F6 C35 C36 C37 -178.4(3) . . . . ?
F7 C36 C37 F8 0.7(5) . . . . ?
F7 C36 C37 C38 -177.8(3) . . . . ?
F8 C37 C38 F9 0.1(4) . . . . ?
F8 C37 C38 C39 -179.0(2) . . . . ?
F9 C38 C39 F10 -1.1(3) . . . . ?
F9 C38 C39 C34 -179.9(2) . . . . ?
F11 C41 C42 F12 0.4(3) . . . . ?
F11 C41 C42 C43 -178.33(18) . . . . ?
F12 C42 C43 F13 -0.6(3) . . . . ?
F12 C42 C43 C44 -179.78(19) . . . . ?
F13 C43 C44 F14 3.5(3) . . . . ?
F13 C43 C44 C45 -177.30(18) . . . . ?
F14 C44 C45 F15 -2.8(3) . . . . ?
F14 C44 C45 C40 177.49(17) . . . . ?
F16 C47 C48 F17 -0.7(3) . . . . ?
F16 C47 C48 C49 178.40(19) . . . . ?
F17 C48 C49 F18 -1.6(4) . . . . ?
F17 C48 C49 C50 179.5(2) . . . . ?
F18 C49 C50 F19 0.7(3) . . . . ?
F18 C49 C50 C51 -178.7(2) . . . . ?
F19 C50 C51 F20 1.3(3) . . . . ?
F19 C50 C51 C46 -179.15(18) . . . . ?
C28A C29A C30A F2A -176.9(4) . . . . ?
C28A C29A C30A C31A 2.8(6) . . . . ?
C28B C29B C30B F2B 179.7(7) . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B C28B C33B F5B 179.9(6) . . . . ?
C29B C28B C33B C32B 0.0 . . . . ?
C29B C28B B1 C34 -7.1(9) . . . . ?
C29B C28B B1 C40 -120.1(6) . . . . ?
C29B C28B B1 C46 117.4(7) . . . . ?
C29B C30B C31B F3B -179.3(6) . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C30B C31B C32B F4B 179.7(7) . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C31B C32B C33B F5B -179.9(7) . . . . ?
C31B C32B C33B C28B 0.0 . . . . ?
C33B C28B C29B F1B 179.4(6) . . . . ?
C33B C28B C29B C30B 0.0 . . . . ?
C33B C28B B1 C34 166.3(4) . . . . ?
C33B C28B B1 C40 53.3(6) . . . . ?
C33B C28B B1 C46 -69.2(5) . . . . ?
C29A C28A C33A F5A -178.7(4) . . . . ?
C29A C28A C33A C32A 5.2(5) . . . . ?
C29A C28A B1 C34 -18.3(7) . . . . ?
C29A C28A B1 C40 -131.6(5) . . . . ?
C29A C28A B1 C46 105.1(5) . . . . ?
C29A C30A C31A F3A -178.5(4) . . . . ?
C29A C30A C31A C32A 1.4(6) . . . . ?
C30A C31A C32A F4A 179.4(4) . . . . ?
C30A C31A C32A C33A -1.9(5) . . . . ?
C31A C32A C33A F5A -178.2(4) . . . . ?
C31A C32A C33A C28A -1.7(5) . . . . ?
C33A C28A C29A F1A 175.4(4) . . . . ?
C33A C28A C29A C30A -5.7(5) . . . . ?
C33A C28A B1 C34 166.4(3) . . . . ?
C33A C28A B1 C40 53.1(4) . . . . ?
C33A C28A B1 C46 -70.1(4) . . . . ?
C34 C35 C36 F7 178.6(3) . . . . ?
C34 C35 C36 C37 -0.2(5) . . . . ?
C35 C34 C39 F10 -177.20(19) . . . . ?
C35 C34 C39 C38 1.5(3) . . . . ?
C35 C34 B1 C28A -54.4(4) . . . . ?
C35 C34 B1 C28B -53.0(7) . . . . ?
C35 C34 B1 C40 66.1(2) . . . . ?
C35 C34 B1 C46 -171.36(19) . . . . ?
C35 C36 C37 F8 179.5(3) . . . . ?
C35 C36 C37 C38 1.0(4) . . . . ?
C36 C37 C38 F9 178.6(2) . . . . ?
C36 C37 C38 C39 -0.5(4) . . . . ?
C37 C38 C39 F10 178.0(2) . . . . ?
C37 C38 C39 C34 -0.8(3) . . . . ?
C39 C34 C35 F6 177.1(2) . . . . ?
C39 C34 C35 C36 -1.0(4) . . . . ?
C39 C34 B1 C28A 136.1(4) . . . . ?
C39 C34 B1 C28B 137.6(6) . . . . ?
C39 C34 B1 C40 -103.3(2) . . . . ?
C39 C34 B1 C46 19.2(3) . . . . ?
C40 C41 C42 F12 178.68(18) . . . . ?
C40 C41 C42 C43 -0.1(3) . . . . ?
C41 C40 C45 F15 -179.04(16) . . . . ?
C41 C40 C45 C44 0.7(3) . . . . ?
C41 C40 B1 C28A -171.2(3) . . . . ?
C41 C40 B1 C28B -170.4(5) . . . . ?
C41 C40 B1 C34 67.3(2) . . . . ?
C41 C40 B1 C46 -54.9(2) . . . . ?
C41 C42 C43 F13 178.17(19) . . . . ?
C41 C42 C43 C44 -1.0(3) . . . . ?
C42 C43 C44 F14 -177.38(18) . . . . ?
C42 C43 C44 C45 1.9(3) . . . . ?
C43 C44 C45 F15 177.95(17) . . . . ?
C43 C44 C45 C40 -1.8(3) . . . . ?
C45 C40 C41 F11 178.47(16) . . . . ?
C45 C40 C41 C42 0.3(3) . . . . ?
C45 C40 B1 C28A 19.5(4) . . . . ?
C45 C40 B1 C28B 20.4(6) . . . . ?
C45 C40 B1 C34 -101.9(2) . . . . ?
C45 C40 B1 C46 135.86(18) . . . . ?
C46 C47 C48 F17 179.37(19) . . . . ?
C46 C47 C48 C49 -1.6(3) . . . . ?
C47 C46 C51 F20 178.30(16) . . . . ?
C47 C46 C51 C50 -1.3(3) . . . . ?
C47 C46 B1 C28A -67.9(3) . . . . ?
C47 C46 B1 C28B -69.9(5) . . . . ?
C47 C46 B1 C34 55.5(2) . . . . ?
C47 C46 B1 C40 169.90(16) . . . . ?
C47 C48 C49 F18 179.3(2) . . . . ?
C47 C48 C49 C50 0.4(3) . . . . ?
C48 C49 C50 F19 179.6(2) . . . . ?
C48 C49 C50 C51 0.2(3) . . . . ?
C49 C50 C51 F20 -179.30(19) . . . . ?
C49 C50 C51 C46 0.3(3) . . . . ?
C51 C46 C47 F16 -178.05(16) . . . . ?
C51 C46 C47 C48 1.9(3) . . . . ?
C51 C46 B1 C28A 104.9(3) . . . . ?
C51 C46 B1 C28B 102.9(5) . . . . ?
C51 C46 B1 C34 -131.70(19) . . . . ?
C51 C46 B1 C40 -17.3(3) . . . . ?
B1 C28A C29A F1A -0.2(7) . . . . ?
B1 C28A C29A C30A 178.7(6) . . . . ?
B1 C28A C33A F5A -2.5(6) . . . . ?
B1 C28A C33A C32A -178.6(6) . . . . ?
B1 C28B C29B F1B -7.2(10) . . . . ?
B1 C28B C29B C30B 173.4(10) . . . . ?
B1 C28B C33B F5B 6.5(10) . . . . ?
B1 C28B C33B C32B -173.4(10) . . . . ?
B1 C34 C35 F6 6.4(3) . . . . ?
B1 C34 C35 C36 -171.8(2) . . . . ?
B1 C34 C39 F10 -7.2(3) . . . . ?
B1 C34 C39 C38 171.5(2) . . . . ?
B1 C40 C41 F11 7.9(3) . . . . ?
B1 C40 C41 C42 -170.33(18) . . . . ?
B1 C40 C45 F15 -9.2(3) . . . . ?
B1 C40 C45 C44 170.48(18) . . . . ?
B1 C46 C47 F16 -4.2(3) . . . . ?
B1 C46 C47 C48 175.74(19) . . . . ?
B1 C46 C51 F20 5.1(3) . . . . ?
B1 C46 C51 C50 -174.42(18) . . . . ?
N1 C2 C3 N2 0.3(2) . . . . ?
N1 C4 C5 C6 -179.85(17) . . . . ?
N1 C4 C5 C10 -0.6(3) . . . . ?
N1 C4 C9 C8 179.91(17) . . . . ?
N1 C4 C9 C13 0.5(3) . . . . ?
N2 C16 C17 C18 177.57(16) . . . . ?
N2 C16 C17 C22 -4.4(3) . . . . ?
N2 C16 C21 C20 -178.81(17) . . . . ?
N2 C16 C21 C25 2.5(3) . . . . ?
C1 N1 C2 C3 -0.1(2) . . . . ?
C1 N1 C4 C5 -88.3(2) . . . . ?
C1 N1 C4 C9 92.3(2) . . . . ?
C1 N2 C3 C2 -0.4(2) . . . . ?
C1 N2 C16 C17 103.3(2) . . . . ?
C1 N2 C16 C21 -78.0(2) . . . . ?
C2 N1 C1 N2 -0.2(2) . . . . ?
C2 N1 C4 C5 94.2(2) . . . . ?
C2 N1 C4 C9 -85.2(2) . . . . ?
C3 N2 C1 N1 0.4(2) . . . . ?
C3 N2 C16 C17 -79.4(2) . . . . ?
C3 N2 C16 C21 99.4(2) . . . . ?
C4 N1 C1 N2 -178.03(16) . . . . ?
C4 N1 C2 C3 177.75(17) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C4 C5 C10 C11 -110.7(2) . . . . ?
C4 C5 C10 C12 125.8(2) . . . . ?
C4 C9 C13 C14 111.4(3) . . . . ?
C4 C9 C13 C15 -124.0(3) . . . . ?
C5 C4 C9 C8 0.6(3) . . . . ?
C5 C4 C9 C13 -178.83(19) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C6 C5 C10 C11 68.5(3) . . . . ?
C6 C5 C10 C12 -55.0(3) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C7 C8 C9 C4 -0.3(3) . . . . ?
C7 C8 C9 C13 179.2(2) . . . . ?
C8 C9 C13 C14 -68.0(3) . . . . ?
C8 C9 C13 C15 56.6(3) . . . . ?
C9 C4 C5 C6 -0.5(3) . . . . ?
C9 C4 C5 C10 178.74(19) . . . . ?
C10 C5 C6 C7 -179.1(2) . . . . ?
C16 N2 C1 N1 178.09(16) . . . . ?
C16 N2 C3 C2 -178.11(17) . . . . ?
C16 C17 C18 C19 1.2(3) . . . . ?
C16 C17 C22 C23 161.69(18) . . . . ?
C16 C17 C22 C24 -75.9(2) . . . . ?
C16 C21 C25 C26 -128.9(2) . . . . ?
C16 C21 C25 C27 106.7(2) . . . . ?
C17 C16 C21 C20 -0.2(3) . . . . ?
C17 C16 C21 C25 -178.87(19) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C18 C17 C22 C23 -20.4(3) . . . . ?
C18 C17 C22 C24 102.0(2) . . . . ?
C18 C19 C20 C21 -1.3(3) . . . . ?
C19 C20 C21 C16 1.4(3) . . . . ?
C19 C20 C21 C25 -179.9(2) . . . . ?
C20 C21 C25 C26 52.4(3) . . . . ?
C20 C21 C25 C27 -71.9(3) . . . . ?
C21 C16 C17 C18 -1.1(3) . . . . ?
C21 C16 C17 C22 176.96(18) . . . . ?
C22 C17 C18 C19 -176.87(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.788
_oxdiff_exptl_absorpt_empirical_full_min 0.698
####################################################################### 
# 
# 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_dzw-129a
_database_code_depnum_ccdc_archive 'CCDC 1980462'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani '
;EPFL, Lausanne
Switzerland
;
_audit_update_record             
;
2020-01-28 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;
_audit_creation_date             2020-01-17
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.11 svn.r3662 for OlexSys, GUI svn.r5962)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B C24 F20, C40 H39 N2, 0.5[C7H8]'
_chemical_formula_sum            'C64 H39 B F20 N2'
_chemical_formula_weight         1226.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64 H39 B F20 N2'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   18.0482(3)
_cell_length_b                   18.05071(19)
_cell_length_c                   34.8012(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11337.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    41391
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      75.8550
_cell_measurement_theta_min      3.6070
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.556
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020).
 Numerical absorption correction based on Gaussian integration over
 a multifaceted crystal model.
 Empirical absorption correction using spherical harmonics as
 implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4976
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0601
0 0 1 0.0343
-1 0 -1 0.1700
1 0 1 0.0499
-1 -2 1 0.2087
0 1 0 0.3558
0 -2 1 0.2162
1 -5 -5 0.2057
-3 5 -5 0.3320
1 2 -1 0.3075

_exptl_crystal_size_max          0.585
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.094
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
-0.0009 -0.0092 -0.9996 -0.0362 -0.0213 -0.0139
0.0009 0.0092 0.9996 0.0362 0.0213 0.0139
-0.9991 -0.0325 -0.9943 -0.0747 0.0534 -0.0280
0.9991 0.0325 0.9943 0.0747 -0.0534 0.0280
-0.9463 -2.0236 1.0788 -0.0628 0.0950 0.1603
-0.0254 1.0048 -0.0370 0.0303 0.0005 -0.0802
0.0518 -2.0003 1.0736 -0.0243 0.0203 0.1744
1.1207 -5.0466 -4.8178 -0.2941 -0.1839 0.3460
-3.1264 4.9077 -5.1673 -0.1452 0.1203 -0.5130
0.9463 2.0236 -1.0788 0.0628 -0.0950 -0.1603

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            127435
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.243
_diffrn_reflns_theta_min         3.528
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00  10.00   1.00    2.35    --  -40.91 101.00 -97.00   86
  2  ω      9.00  36.00   1.00    2.35    --   40.91-101.00 158.00   27
  3  ω     81.00 107.00   1.00    9.37    --  112.00-101.00 158.00   26
  4  ω    119.00 145.00   1.00    9.37    --  112.00 101.00 -97.00   26
  5  ω    -58.00  32.00   1.00    2.35    --  -40.91  38.00 -90.00   90
  6  ω   -112.00 -14.00   1.00    2.35    --  -40.91 -57.00 120.00   98
  7  ω     42.00  96.00   1.00    2.35    --   40.91-125.00  90.00   54
  8  ω     62.00 115.00   1.00    2.35    --   40.91  38.00  60.00   53
  9  ω     -6.00  64.00   1.00    2.35    --   40.91 -38.00 -60.00   70
 10  ω    137.00 177.00   1.00    9.37    --  112.00  30.00  60.00   40
 11  ω     37.00  63.00   1.00    9.37    --  112.00-111.00 -60.00   26
 12  ω     87.00 126.00   1.00    9.37    --  112.00 -30.00 120.00   39
 13  ω     36.00 109.00   1.00    9.37    --  112.00-111.00-120.00   73
 14  ω     45.00  72.00   1.00    9.37    --  112.00 -61.00-150.00   27
 15  ω     37.00 109.00   1.00    9.37    --  112.00-111.00  30.00   72
 16  ω     85.00 123.00   1.00    9.37    --  112.00  30.00  60.00   38
 17  ω     37.00 109.00   1.00    9.37    --  112.00-111.00 -90.00   72
 18  ω     36.00  62.00   1.00    9.37    --  112.00-111.00 150.00   26
 19  ω     98.00 140.00   1.00    9.37    --  112.00 -30.00-150.00   42
 20  ω     46.00  72.00   1.00    9.37    --  112.00 -94.00-180.00   26
 21  ω    124.00 150.00   1.00    9.37    --  112.00  45.00-180.00   26
 22  ω    152.00 177.00   1.00    9.37    --  112.00 111.00 -60.00   25
 23  ω     65.00  91.00   1.00    9.37    --  112.00-111.00   0.00   26
 24  ω     75.00 140.00   1.00    9.37    --  112.00 -61.00-150.00   65
 25  ω     85.00 136.00   1.00    9.37    --  112.00  30.00 120.00   51
 26  ω    141.00 168.00   1.00    9.37    --  112.00  30.00 120.00   27
 27  ω     36.00 109.00   1.00    9.37    --  112.00-111.00  90.00   73
 28  ω     36.00 109.00   1.00    9.37    --  112.00-111.00 -30.00   73
 29  ω     24.00 160.00   1.00    9.37    --  112.00   0.00-120.00  136
 30  ω     54.00  97.00   1.00    9.37    --  112.00-111.00 120.00   43
 31  ω     77.00 109.00   1.00    9.37    --  112.00-111.00 150.00   32
 32  ω     71.00 103.00   1.00    9.37    --  112.00 178.00-180.00   32
 33  ω     70.00  98.00   1.00    9.37    --  112.00-111.00  60.00   28
 34  ω     40.00 121.00   1.00    9.37    --  112.00 -61.00  90.00   81
 35  ω     38.00  81.00   1.00    9.37    --  112.00 -30.00-150.00   43
 36  ω     58.00 135.00   1.00    9.37    --  112.00 -45.00 -60.00   77
 37  ω     82.00 113.00   1.00    9.37    --  112.00 178.00-120.00   31
 38  ω     48.00  93.00   1.00    9.37    --  112.00 -94.00 -90.00   45
 39  ω     39.00  77.00   1.00    9.37    --  112.00 -30.00 120.00   38
 40  ω     98.00 123.00   1.00    9.37    --  112.00 -61.00 -60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0379433000
_diffrn_orient_matrix_UB_12      0.0324165000
_diffrn_orient_matrix_UB_13      0.0359227000
_diffrn_orient_matrix_UB_21      -0.0747451000
_diffrn_orient_matrix_UB_22      -0.0005879000
_diffrn_orient_matrix_UB_23      0.0213902000
_diffrn_orient_matrix_UB_31      0.0160676000
_diffrn_orient_matrix_UB_32      -0.0789229000
_diffrn_orient_matrix_UB_33      0.0145970000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10432
_reflns_number_total             11828
_reflns_odcompleteness_completeness 99.93
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         11828
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.046
_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)+(0.0568P)²+3.6391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1109
_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 Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C15(H15), C17(H17), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
  C36(H36), C37(H37), C38(H38), C39(H39), C40(H40)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
F1 F 0.54181(5) 0.71042(6) 0.58549(3) 0.0471(2) Uani 1 1 d . . . . .
F2 F 0.44795(6) 0.80926(7) 0.61332(5) 0.0700(4) Uani 1 1 d . . . . .
F3 F 0.47153(6) 0.87303(6) 0.68343(4) 0.0665(4) Uani 1 1 d . . . . .
F4 F 0.58955(7) 0.82940(6) 0.72648(3) 0.0538(3) Uani 1 1 d . . . . .
F5 F 0.68248(5) 0.72683(5) 0.70031(3) 0.0403(2) Uani 1 1 d . . . . .
F6 F 0.68662(5) 0.77881(5) 0.57236(3) 0.0422(2) Uani 1 1 d . . . . .
F7 F 0.77593(7) 0.89642(6) 0.57106(4) 0.0579(3) Uani 1 1 d . . . . .
F8 F 0.88941(6) 0.90809(6) 0.62246(4) 0.0580(3) Uani 1 1 d . . . . .
F9 F 0.91351(6) 0.79629(6) 0.67364(3) 0.0513(2) Uani 1 1 d . . . . .
F10 F 0.82872(5) 0.67694(5) 0.67391(3) 0.0391(2) Uani 1 1 d . . . . .
F11 F 0.81200(5) 0.56178(5) 0.61846(3) 0.0426(2) Uani 1 1 d . . . . .
F12 F 0.84465(6) 0.44036(6) 0.65823(4) 0.0567(3) Uani 1 1 d . . . . .
F13 F 0.75466(7) 0.39531(6) 0.71702(3) 0.0572(3) Uani 1 1 d . . . . .
F14 F 0.63236(6) 0.47637(6) 0.73470(3) 0.0500(2) Uani 1 1 d . . . . .
F15 F 0.59689(5) 0.59530(5) 0.69453(3) 0.0403(2) Uani 1 1 d . . . . .
F16 F 0.55861(5) 0.56586(5) 0.61013(3) 0.0407(2) Uani 1 1 d . . . . .
F17 F 0.53219(6) 0.48327(6) 0.54828(3) 0.0528(3) Uani 1 1 d . . . . .
F18 F 0.63191(7) 0.48046(6) 0.48878(3) 0.0531(3) Uani 1 1 d . . . . .
F19 F 0.75600(6) 0.56497(5) 0.49317(3) 0.0448(2) Uani 1 1 d . . . . .
F20 F 0.78062(5) 0.65241(5) 0.55252(3) 0.03867(19) Uani 1 1 d . . . . .
C41 C 0.61707(8) 0.71102(8) 0.64184(4) 0.0327(3) Uani 1 1 d . . . . .
C42 C 0.55583(9) 0.73563(9) 0.62135(5) 0.0394(3) Uani 1 1 d . . . . .
C43 C 0.50642(9) 0.78822(10) 0.63489(6) 0.0490(4) Uani 1 1 d . . . . .
C44 C 0.51763(9) 0.82020(9) 0.67021(6) 0.0487(4) Uani 1 1 d . . . . .
C45 C 0.57752(10) 0.79826(8) 0.69191(5) 0.0420(4) Uani 1 1 d . . . . .
C46 C 0.62476(8) 0.74493(8) 0.67761(5) 0.0358(3) Uani 1 1 d . . . . .
C47 C 0.75230(8) 0.72097(8) 0.62315(4) 0.0310(3) Uani 1 1 d . . . . .
C48 C 0.74357(8) 0.78015(8) 0.59773(4) 0.0348(3) Uani 1 1 d . . . . .
C49 C 0.78821(10) 0.84170(9) 0.59649(5) 0.0411(3) Uani 1 1 d . . . . .
C50 C 0.84590(9) 0.84773(9) 0.62230(5) 0.0421(4) Uani 1 1 d . . . . .
C51 C 0.85778(9) 0.79116(9) 0.64798(5) 0.0386(3) Uani 1 1 d . . . . .
C52 C 0.81205(8) 0.72948(8) 0.64772(4) 0.0330(3) Uani 1 1 d . . . . .
C53 C 0.70413(8) 0.58732(8) 0.65476(4) 0.0309(3) Uani 1 1 d . . . . .
C54 C 0.76565(8) 0.54300(8) 0.64733(4) 0.0353(3) Uani 1 1 d . . . . .
C55 C 0.78383(9) 0.47978(9) 0.66735(5) 0.0407(3) Uani 1 1 d . . . . .
C56 C 0.73871(10) 0.45683(9) 0.69705(5) 0.0413(3) Uani 1 1 d . . . . .
C57 C 0.67663(9) 0.49777(9) 0.70566(4) 0.0376(3) Uani 1 1 d . . . . .
C58 C 0.66037(8) 0.56078(8) 0.68451(4) 0.0330(3) Uani 1 1 d . . . . .
C59 C 0.66949(8) 0.61592(8) 0.58472(4) 0.0308(3) Uani 1 1 d . . . . .
C60 C 0.60810(8) 0.56949(8) 0.58101(4) 0.0340(3) Uani 1 1 d . . . . .
C61 C 0.59354(9) 0.52543(8) 0.54961(5) 0.0392(3) Uani 1 1 d . . . . .
C62 C 0.64319(10) 0.52415(8) 0.51960(4) 0.0394(3) Uani 1 1 d . . . . .
C63 C 0.70572(9) 0.56739(8) 0.52182(4) 0.0362(3) Uani 1 1 d . . . . .
C64 C 0.71731(8) 0.61222(8) 0.55355(4) 0.0323(3) Uani 1 1 d . . . . .
B1 B 0.68578(9) 0.65799(9) 0.62604(5) 0.0295(3) Uani 1 1 d . . . . .
N1 N 0.78568(7) 0.43730(6) 0.38293(3) 0.0304(2) Uani 1 1 d . . . . .
N2 N 0.87127(7) 0.38114(7) 0.41601(3) 0.0330(3) Uani 1 1 d . . . . .
C1 C 0.82910(7) 0.37630(7) 0.38336(4) 0.0272(3) Uani 1 1 d . . . . .
C2 C 0.80135(10) 0.48044(9) 0.41467(5) 0.0422(4) Uani 1 1 d . . . . .
H2 H 0.778658 0.526321 0.421016 0.051 Uiso 1 1 calc R U . . .
C3 C 0.85429(10) 0.44603(9) 0.43492(5) 0.0433(4) Uani 1 1 d . . . . .
H3 H 0.876140 0.463225 0.458102 0.052 Uiso 1 1 calc R U . . .
C4 C 0.72528(8) 0.46073(7) 0.35773(4) 0.0291(3) Uani 1 1 d . . . . .
C5 C 0.73769(8) 0.51975(7) 0.33254(4) 0.0318(3) Uani 1 1 d . . . . .
C6 C 0.67794(9) 0.54552(8) 0.31136(4) 0.0347(3) Uani 1 1 d . . . . .
H6 H 0.685308 0.585260 0.293871 0.042 Uiso 1 1 calc R U . . .
C7 C 0.60747(9) 0.51491(8) 0.31495(4) 0.0350(3) Uani 1 1 d . . . . .
C8 C 0.59746(8) 0.45735(8) 0.34081(4) 0.0341(3) Uani 1 1 d . . . . .
H8 H 0.549685 0.435764 0.343244 0.041 Uiso 1 1 calc R U . . .
C9 C 0.65510(8) 0.43015(8) 0.36334(4) 0.0306(3) Uani 1 1 d . . . . .
C10 C 0.81244(9) 0.55551(8) 0.32787(5) 0.0418(4) Uani 1 1 d . . . . .
H10A H 0.847529 0.519294 0.317431 0.063 Uiso 1 1 calc R U . . .
H10B H 0.830107 0.572923 0.352917 0.063 Uiso 1 1 calc R U . . .
H10C H 0.808373 0.597613 0.310213 0.063 Uiso 1 1 calc R U . . .
C11 C 0.54301(10) 0.54609(10) 0.29281(5) 0.0478(4) Uani 1 1 d . . . . .
H11A H 0.529428 0.594489 0.303450 0.072 Uiso 1 1 calc R U . . .
H11B H 0.500698 0.512286 0.294805 0.072 Uiso 1 1 calc R U . . .
H11C H 0.556926 0.551808 0.265752 0.072 Uiso 1 1 calc R U . . .
C12 C 0.63966(9) 0.37135(9) 0.39305(5) 0.0395(3) Uani 1 1 d . . . . .
H12A H 0.650981 0.322470 0.382297 0.059 Uiso 1 1 calc R U . . .
H12B H 0.587307 0.373283 0.400451 0.059 Uiso 1 1 calc R U . . .
H12C H 0.670667 0.380089 0.415722 0.059 Uiso 1 1 calc R U . . .
C13 C 0.91650(8) 0.32680(8) 0.43693(4) 0.0333(3) Uani 1 1 d . . . . .
C14 C 0.99258(9) 0.31972(9) 0.42992(5) 0.0380(3) Uani 1 1 d . . . . .
C15 C 1.03139(9) 0.26974(9) 0.45283(5) 0.0419(4) Uani 1 1 d . . . . .
H15 H 1.082789 0.262894 0.448138 0.050 Uiso 1 1 calc R U . . .
C16 C 0.99858(10) 0.22966(9) 0.48207(5) 0.0423(4) Uani 1 1 d . . . . .
C17 C 0.92370(10) 0.24118(9) 0.48948(5) 0.0414(3) Uani 1 1 d . . . . .
H17 H 0.900716 0.214906 0.509909 0.050 Uiso 1 1 calc R U . . .
C18 C 0.88155(9) 0.29045(9) 0.46760(4) 0.0365(3) Uani 1 1 d . . . . .
C19 C 1.03469(10) 0.36331(12) 0.40061(6) 0.0522(4) Uani 1 1 d . . . . .
H19A H 1.087302 0.364267 0.407564 0.078 Uiso 1 1 calc R U . . .
H19B H 1.015509 0.414068 0.399745 0.078 Uiso 1 1 calc R U . . .
H19C H 1.028856 0.340137 0.375327 0.078 Uiso 1 1 calc R U . . .
C20 C 1.04372(12) 0.17647(11) 0.50605(6) 0.0575(5) Uani 1 1 d . . . . .
H20A H 1.058391 0.200704 0.530076 0.086 Uiso 1 1 calc R U . . .
H20B H 1.088122 0.161718 0.491761 0.086 Uiso 1 1 calc R U . . .
H20C H 1.013938 0.132487 0.511876 0.086 Uiso 1 1 calc R U . . .
C21 C 0.80205(10) 0.30441(10) 0.47892(5) 0.0443(4) Uani 1 1 d . . . . .
H21A H 0.780665 0.258932 0.489577 0.066 Uiso 1 1 calc R U . . .
H21B H 0.773674 0.319596 0.456239 0.066 Uiso 1 1 calc R U . . .
H21C H 0.800183 0.343767 0.498292 0.066 Uiso 1 1 calc R U . . .
C22 C 0.83991(7) 0.31859(7) 0.35132(4) 0.0261(3) Uani 1 1 d . . . . .
C23 C 0.77392(7) 0.31344(7) 0.32205(4) 0.0264(3) Uani 1 1 d . . . . .
C24 C 0.72415(8) 0.25468(8) 0.32141(4) 0.0331(3) Uani 1 1 d . . . . .
H24 H 0.726099 0.218262 0.341092 0.040 Uiso 1 1 calc R U . . .
C25 C 0.67160(8) 0.24842(8) 0.29242(5) 0.0381(3) Uani 1 1 d . . . . .
H25 H 0.637786 0.208084 0.292730 0.046 Uiso 1 1 calc R U . . .
C26 C 0.66780(8) 0.29978(9) 0.26326(4) 0.0360(3) Uani 1 1 d . . . . .
H26 H 0.632299 0.294653 0.243277 0.043 Uiso 1 1 calc R U . . .
C27 C 0.71649(8) 0.35901(8) 0.26348(4) 0.0329(3) Uani 1 1 d . . . . .
H27 H 0.713786 0.395465 0.243844 0.040 Uiso 1 1 calc R U . . .
C28 C 0.76909(8) 0.36530(7) 0.29223(4) 0.0290(3) Uani 1 1 d . . . . .
H28 H 0.802729 0.405766 0.291715 0.035 Uiso 1 1 calc R U . . .
C29 C 0.90643(7) 0.34330(7) 0.32634(4) 0.0278(3) Uani 1 1 d . . . . .
C30 C 0.94057(8) 0.41168(8) 0.33033(4) 0.0329(3) Uani 1 1 d . . . . .
H30 H 0.926763 0.443135 0.351004 0.040 Uiso 1 1 calc R U . . .
C31 C 0.99486(9) 0.43509(9) 0.30449(5) 0.0401(3) Uani 1 1 d . . . . .
H31 H 1.017709 0.482108 0.307671 0.048 Uiso 1 1 calc R U . . .
C32 C 1.01528(9) 0.39008(9) 0.27441(5) 0.0413(3) Uani 1 1 d . . . . .
H32 H 1.052432 0.405705 0.256855 0.050 Uiso 1 1 calc R U . . .
C33 C 0.98130(9) 0.32172(9) 0.26987(4) 0.0384(3) Uani 1 1 d . . . . .
H33 H 0.995447 0.290519 0.249149 0.046 Uiso 1 1 calc R U . . .
C34 C 0.92701(8) 0.29852(8) 0.29521(4) 0.0324(3) Uani 1 1 d . . . . .
H34 H 0.903526 0.251963 0.291499 0.039 Uiso 1 1 calc R U . . .
C35 C 0.85200(8) 0.24374(7) 0.37193(4) 0.0287(3) Uani 1 1 d . . . . .
C36 C 0.91588(9) 0.20158(8) 0.36819(5) 0.0354(3) Uani 1 1 d . . . . .
H36 H 0.954380 0.217458 0.351495 0.043 Uiso 1 1 calc R U . . .
C37 C 0.92361(10) 0.13581(9) 0.38894(5) 0.0449(4) Uani 1 1 d . . . . .
H37 H 0.967457 0.107213 0.386098 0.054 Uiso 1 1 calc R U . . .
C38 C 0.86885(12) 0.11173(9) 0.41343(5) 0.0474(4) Uani 1 1 d . . . . .
H38 H 0.874642 0.066825 0.427341 0.057 Uiso 1 1 calc R U . . .
C39 C 0.80535(11) 0.15364(9) 0.41753(4) 0.0430(4) Uani 1 1 d . . . . .
H39 H 0.767332 0.137785 0.434522 0.052 Uiso 1 1 calc R U . . .
C40 C 0.79696(9) 0.21878(8) 0.39692(4) 0.0343(3) Uani 1 1 d . . . . .
H40 H 0.752882 0.246983 0.399859 0.041 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
F1 C42 1.352(2) . ?
F2 C43 1.350(2) . ?
F3 C44 1.3465(18) . ?
F4 C45 1.346(2) . ?
F5 C46 1.3476(19) . ?
F6 C48 1.3552(18) . ?
F7 C49 1.3447(19) . ?
F8 C50 1.3432(18) . ?
F9 C51 1.3482(19) . ?
F10 C52 1.3494(17) . ?
F11 C54 1.3505(17) . ?
F12 C55 1.3462(19) . ?
F13 C56 1.3415(18) . ?
F14 C57 1.3451(18) . ?
F15 C58 1.3500(17) . ?
F16 C60 1.3526(17) . ?
F17 C61 1.3444(19) . ?
F18 C62 1.3466(18) . ?
F19 C63 1.3489(17) . ?
F20 C64 1.3539(17) . ?
C41 C42 1.388(2) . ?
C41 C46 1.394(2) . ?
C41 B1 1.660(2) . ?
C42 C43 1.385(2) . ?
C43 C44 1.373(3) . ?
C44 C45 1.377(3) . ?
C45 C46 1.379(2) . ?
C47 C48 1.396(2) . ?
C47 C52 1.385(2) . ?
C47 B1 1.656(2) . ?
C48 C49 1.373(2) . ?
C49 C50 1.380(3) . ?
C50 C51 1.374(2) . ?
C51 C52 1.386(2) . ?
C53 C54 1.393(2) . ?
C53 C58 1.388(2) . ?
C53 B1 1.654(2) . ?
C54 C55 1.377(2) . ?
C55 C56 1.379(2) . ?
C56 C57 1.375(2) . ?
C57 C58 1.386(2) . ?
C59 C60 1.395(2) . ?
C59 C64 1.388(2) . ?
C59 B1 1.653(2) . ?
C60 C61 1.377(2) . ?
C61 C62 1.376(2) . ?
C62 C63 1.374(2) . ?
C63 C64 1.385(2) . ?
N1 C1 1.3516(18) . ?
N1 C2 1.3807(19) . ?
N1 C4 1.4616(18) . ?
N2 C1 1.3702(18) . ?
N2 C3 1.3781(19) . ?
N2 C13 1.4693(19) . ?
C1 C22 1.5384(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.340(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.3978(19) . ?
C4 C9 1.395(2) . ?
C5 C6 1.387(2) . ?
C5 C10 1.504(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(2) . ?
C7 C8 1.386(2) . ?
C7 C11 1.505(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(2) . ?
C9 C12 1.5077(19) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.400(2) . ?
C13 C18 1.403(2) . ?
C14 C15 1.393(2) . ?
C14 C19 1.496(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(3) . ?
C16 C17 1.391(2) . ?
C16 C20 1.511(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(2) . ?
C18 C21 1.509(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.5701(18) . ?
C22 C29 1.5480(18) . ?
C22 C35 1.5450(18) . ?
C23 C24 1.3900(19) . ?
C23 C28 1.4004(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(2) . ?
C29 C34 1.4017(19) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(2) . ?
C35 C40 1.395(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.397(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(2) . ?
C40 H40 0.9500 . ?

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
C42 C41 C46 113.41(14) . . ?
C42 C41 B1 127.53(14) . . ?
C46 C41 B1 118.32(13) . . ?
F1 C42 C41 121.01(14) . . ?
F1 C42 C43 115.09(15) . . ?
C43 C42 C41 123.87(16) . . ?
F2 C43 C42 120.48(18) . . ?
F2 C43 C44 119.66(16) . . ?
C44 C43 C42 119.85(17) . . ?
F3 C44 C43 120.84(18) . . ?
F3 C44 C45 120.09(18) . . ?
C43 C44 C45 119.06(15) . . ?
F4 C45 C44 119.80(15) . . ?
F4 C45 C46 120.96(17) . . ?
C44 C45 C46 119.25(16) . . ?
F5 C46 C41 119.60(13) . . ?
F5 C46 C45 115.84(15) . . ?
C45 C46 C41 124.54(16) . . ?
C48 C47 B1 118.80(13) . . ?
C52 C47 C48 113.22(13) . . ?
C52 C47 B1 127.10(13) . . ?
F6 C48 C47 119.00(13) . . ?
F6 C48 C49 116.04(14) . . ?
C49 C48 C47 124.94(15) . . ?
F7 C49 C48 121.22(16) . . ?
F7 C49 C50 119.68(14) . . ?
C48 C49 C50 119.10(15) . . ?
F8 C50 C49 120.52(15) . . ?
F8 C50 C51 120.61(16) . . ?
C51 C50 C49 118.86(14) . . ?
F9 C51 C50 119.74(14) . . ?
F9 C51 C52 120.27(15) . . ?
C50 C51 C52 119.99(15) . . ?
F10 C52 C47 120.84(13) . . ?
F10 C52 C51 115.30(14) . . ?
C47 C52 C51 123.85(14) . . ?
C54 C53 B1 119.37(12) . . ?
C58 C53 C54 113.20(13) . . ?
C58 C53 B1 127.10(13) . . ?
F11 C54 C53 119.20(13) . . ?
F11 C54 C55 115.90(14) . . ?
C55 C54 C53 124.90(14) . . ?
F12 C55 C54 120.88(15) . . ?
F12 C55 C56 119.95(14) . . ?
C54 C55 C56 119.17(15) . . ?
F13 C56 C55 120.68(16) . . ?
F13 C56 C57 120.44(15) . . ?
C57 C56 C55 118.88(14) . . ?
F14 C57 C56 119.57(14) . . ?
F14 C57 C58 120.58(15) . . ?
C56 C57 C58 119.85(14) . . ?
F15 C58 C53 121.09(13) . . ?
F15 C58 C57 114.92(13) . . ?
C57 C58 C53 123.98(14) . . ?
C60 C59 B1 119.86(12) . . ?
C64 C59 C60 113.11(13) . . ?
C64 C59 B1 126.28(13) . . ?
F16 C60 C59 118.95(13) . . ?
F16 C60 C61 116.15(13) . . ?
C61 C60 C59 124.89(14) . . ?
F17 C61 C60 120.76(15) . . ?
F17 C61 C62 120.04(15) . . ?
C62 C61 C60 119.19(15) . . ?
F18 C62 C61 121.05(15) . . ?
F18 C62 C63 120.10(15) . . ?
C63 C62 C61 118.84(14) . . ?
F19 C63 C62 119.50(14) . . ?
F19 C63 C64 120.44(14) . . ?
C62 C63 C64 120.05(14) . . ?
F20 C64 C59 121.32(13) . . ?
F20 C64 C63 114.79(13) . . ?
C63 C64 C59 123.88(14) . . ?
C47 B1 C41 99.54(11) . . ?
C53 B1 C41 113.21(11) . . ?
C53 B1 C47 114.88(12) . . ?
C59 B1 C41 114.85(12) . . ?
C59 B1 C47 113.05(11) . . ?
C59 B1 C53 101.95(11) . . ?
C1 N1 C2 109.38(12) . . ?
C1 N1 C4 132.44(11) . . ?
C2 N1 C4 118.01(12) . . ?
C1 N2 C3 109.07(12) . . ?
C1 N2 C13 132.61(12) . . ?
C3 N2 C13 117.01(12) . . ?
N1 C1 N2 106.22(11) . . ?
N1 C1 C22 128.11(12) . . ?
N2 C1 C22 125.01(12) . . ?
N1 C2 H2 126.1 . . ?
C3 C2 N1 107.79(13) . . ?
C3 C2 H2 126.1 . . ?
N2 C3 H3 126.2 . . ?
C2 C3 N2 107.53(14) . . ?
C2 C3 H3 126.2 . . ?
C5 C4 N1 118.52(13) . . ?
C9 C4 N1 118.59(12) . . ?
C9 C4 C5 122.32(13) . . ?
C4 C5 C10 122.58(14) . . ?
C6 C5 C4 117.69(13) . . ?
C6 C5 C10 119.74(13) . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 121.97(13) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C11 120.79(14) . . ?
C8 C7 C6 118.34(14) . . ?
C8 C7 C11 120.80(15) . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C9 122.18(14) . . ?
C9 C8 H8 118.9 . . ?
C4 C9 C12 122.83(13) . . ?
C8 C9 C4 117.39(13) . . ?
C8 C9 C12 119.76(13) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N2 121.29(14) . . ?
C14 C13 C18 122.06(14) . . ?
C18 C13 N2 116.08(13) . . ?
C13 C14 C19 124.68(15) . . ?
C15 C14 C13 116.90(15) . . ?
C15 C14 C19 118.39(15) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 C14 123.04(16) . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C17 118.32(15) . . ?
C15 C16 C20 120.56(17) . . ?
C17 C16 C20 121.09(17) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.56(16) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C21 123.23(14) . . ?
C17 C18 C13 117.90(15) . . ?
C17 C18 C21 118.82(15) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 C22 C23 114.47(11) . . ?
C1 C22 C29 108.08(10) . . ?
C1 C22 C35 105.88(10) . . ?
C29 C22 C23 103.95(10) . . ?
C35 C22 C23 110.89(10) . . ?
C35 C22 C29 113.77(11) . . ?
C24 C23 C22 123.07(12) . . ?
C24 C23 C28 117.26(12) . . ?
C28 C23 C22 119.25(11) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 120.99(13) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.97(14) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 118.98(14) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.21(13) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 119.2 . . ?
C27 C28 C23 121.57(13) . . ?
C27 C28 H28 119.2 . . ?
C30 C29 C22 123.03(12) . . ?
C30 C29 C34 118.22(13) . . ?
C34 C29 C22 118.25(12) . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.15(14) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.97(15) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.59(14) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.66(14) . . ?
C34 C33 H33 119.7 . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.39(14) . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C22 123.60(13) . . ?
C36 C35 C40 118.23(13) . . ?
C40 C35 C22 118.11(13) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.05(16) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.14(16) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.17(15) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.14(16) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 H40 119.4 . . ?
C39 C40 C35 121.26(16) . . ?
C39 C40 H40 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C42 C43 F2 2.1(2) . . . . ?
F1 C42 C43 C44 -176.77(15) . . . . ?
F2 C43 C44 F3 -0.8(3) . . . . ?
F2 C43 C44 C45 -179.95(16) . . . . ?
F3 C44 C45 F4 0.5(2) . . . . ?
F3 C44 C45 C46 -178.98(15) . . . . ?
F4 C45 C46 F5 0.0(2) . . . . ?
F4 C45 C46 C41 -178.72(14) . . . . ?
F6 C48 C49 F7 -0.9(2) . . . . ?
F6 C48 C49 C50 178.06(14) . . . . ?
F7 C49 C50 F8 0.6(3) . . . . ?
F7 C49 C50 C51 -179.76(15) . . . . ?
F8 C50 C51 F9 0.1(2) . . . . ?
F8 C50 C51 C52 179.45(15) . . . . ?
F9 C51 C52 F10 -1.1(2) . . . . ?
F9 C51 C52 C47 177.92(14) . . . . ?
F11 C54 C55 F12 0.4(2) . . . . ?
F11 C54 C55 C56 -179.50(14) . . . . ?
F12 C55 C56 F13 -0.1(3) . . . . ?
F12 C55 C56 C57 -179.60(15) . . . . ?
F13 C56 C57 F14 1.0(2) . . . . ?
F13 C56 C57 C58 -179.29(14) . . . . ?
F14 C57 C58 F15 -2.4(2) . . . . ?
F14 C57 C58 C53 178.49(14) . . . . ?
F16 C60 C61 F17 1.7(2) . . . . ?
F16 C60 C61 C62 -177.40(14) . . . . ?
F17 C61 C62 F18 -0.8(2) . . . . ?
F17 C61 C62 C63 -179.54(14) . . . . ?
F18 C62 C63 F19 -0.8(2) . . . . ?
F18 C62 C63 C64 -179.92(14) . . . . ?
F19 C63 C64 F20 1.1(2) . . . . ?
F19 C63 C64 C59 -177.80(13) . . . . ?
C41 C42 C43 F2 -179.83(15) . . . . ?
C41 C42 C43 C44 1.3(3) . . . . ?
C42 C41 C46 F5 -179.16(13) . . . . ?
C42 C41 C46 C45 -0.5(2) . . . . ?
C42 C41 B1 C47 106.74(16) . . . . ?
C42 C41 B1 C53 -130.83(15) . . . . ?
C42 C41 B1 C59 -14.3(2) . . . . ?
C42 C43 C44 F3 178.01(16) . . . . ?
C42 C43 C44 C45 -1.1(3) . . . . ?
C43 C44 C45 F4 179.59(15) . . . . ?
C43 C44 C45 C46 0.1(2) . . . . ?
C44 C45 C46 F5 179.40(14) . . . . ?
C44 C45 C46 C41 0.7(2) . . . . ?
C46 C41 C42 F1 177.49(13) . . . . ?
C46 C41 C42 C43 -0.5(2) . . . . ?
C46 C41 B1 C47 -62.71(15) . . . . ?
C46 C41 B1 C53 59.72(17) . . . . ?
C46 C41 B1 C59 176.27(12) . . . . ?
C47 C48 C49 F7 -179.94(15) . . . . ?
C47 C48 C49 C50 -1.0(3) . . . . ?
C48 C47 C52 F10 -179.43(12) . . . . ?
C48 C47 C52 C51 1.6(2) . . . . ?
C48 C47 B1 C41 -62.77(15) . . . . ?
C48 C47 B1 C53 176.00(12) . . . . ?
C48 C47 B1 C59 59.55(16) . . . . ?
C48 C49 C50 F8 -178.34(15) . . . . ?
C48 C49 C50 C51 1.3(2) . . . . ?
C49 C50 C51 F9 -179.47(15) . . . . ?
C49 C50 C51 C52 -0.2(2) . . . . ?
C50 C51 C52 F10 179.61(14) . . . . ?
C50 C51 C52 C47 -1.4(2) . . . . ?
C52 C47 C48 F6 -179.45(13) . . . . ?
C52 C47 C48 C49 -0.4(2) . . . . ?
C52 C47 B1 C41 105.74(15) . . . . ?
C52 C47 B1 C53 -15.5(2) . . . . ?
C52 C47 B1 C59 -131.94(14) . . . . ?
C53 C54 C55 F12 -179.80(15) . . . . ?
C53 C54 C55 C56 0.4(3) . . . . ?
C54 C53 C58 F15 -177.31(13) . . . . ?
C54 C53 C58 C57 1.7(2) . . . . ?
C54 C53 B1 C41 -172.94(13) . . . . ?
C54 C53 B1 C47 -59.51(18) . . . . ?
C54 C53 B1 C59 63.13(16) . . . . ?
C54 C55 C56 F13 179.71(15) . . . . ?
C54 C55 C56 C57 0.3(3) . . . . ?
C55 C56 C57 F14 -179.57(15) . . . . ?
C55 C56 C57 C58 0.2(2) . . . . ?
C56 C57 C58 F15 177.83(14) . . . . ?
C56 C57 C58 C53 -1.3(2) . . . . ?
C58 C53 C54 F11 178.57(13) . . . . ?
C58 C53 C54 C55 -1.3(2) . . . . ?
C58 C53 B1 C41 14.1(2) . . . . ?
C58 C53 B1 C47 127.55(15) . . . . ?
C58 C53 B1 C59 -109.81(15) . . . . ?
C59 C60 C61 F17 -178.89(14) . . . . ?
C59 C60 C61 C62 2.0(2) . . . . ?
C60 C59 C64 F20 -178.68(12) . . . . ?
C60 C59 C64 C63 0.1(2) . . . . ?
C60 C59 B1 C41 -57.27(17) . . . . ?
C60 C59 B1 C47 -170.58(12) . . . . ?
C60 C59 B1 C53 65.55(15) . . . . ?
C60 C61 C62 F18 178.39(14) . . . . ?
C60 C61 C62 C63 -0.4(2) . . . . ?
C61 C62 C63 F19 177.96(14) . . . . ?
C61 C62 C63 C64 -1.1(2) . . . . ?
C62 C63 C64 F20 -179.83(13) . . . . ?
C62 C63 C64 C59 1.3(2) . . . . ?
C64 C59 C60 F16 177.56(12) . . . . ?
C64 C59 C60 C61 -1.8(2) . . . . ?
C64 C59 B1 C41 133.37(14) . . . . ?
C64 C59 B1 C47 20.1(2) . . . . ?
C64 C59 B1 C53 -103.81(15) . . . . ?
B1 C41 C42 F1 7.6(2) . . . . ?
B1 C41 C42 C43 -170.39(15) . . . . ?
B1 C41 C46 F5 -8.3(2) . . . . ?
B1 C41 C46 C45 170.37(14) . . . . ?
B1 C47 C48 F6 -9.4(2) . . . . ?
B1 C47 C48 C49 169.61(15) . . . . ?
B1 C47 C52 F10 11.5(2) . . . . ?
B1 C47 C52 C51 -167.43(14) . . . . ?
B1 C53 C54 F11 4.7(2) . . . . ?
B1 C53 C54 C55 -175.15(15) . . . . ?
B1 C53 C58 F15 -4.0(2) . . . . ?
B1 C53 C58 C57 175.02(14) . . . . ?
B1 C59 C60 F16 6.9(2) . . . . ?
B1 C59 C60 C61 -172.47(14) . . . . ?
B1 C59 C64 F20 -8.7(2) . . . . ?
B1 C59 C64 C63 170.11(14) . . . . ?
N1 C1 C22 C23 -23.97(19) . . . . ?
N1 C1 C22 C29 91.32(16) . . . . ?
N1 C1 C22 C35 -146.43(13) . . . . ?
N1 C2 C3 N2 -0.5(2) . . . . ?
N1 C4 C5 C6 -174.33(12) . . . . ?
N1 C4 C5 C10 5.6(2) . . . . ?
N1 C4 C9 C8 175.44(12) . . . . ?
N1 C4 C9 C12 -2.9(2) . . . . ?
N2 C1 C22 C23 166.70(12) . . . . ?
N2 C1 C22 C29 -78.02(16) . . . . ?
N2 C1 C22 C35 44.24(17) . . . . ?
N2 C13 C14 C15 176.29(13) . . . . ?
N2 C13 C14 C19 -1.9(2) . . . . ?
N2 C13 C18 C17 -176.77(13) . . . . ?
N2 C13 C18 C21 0.6(2) . . . . ?
C1 N1 C2 C3 -0.29(19) . . . . ?
C1 N1 C4 C5 -109.16(17) . . . . ?
C1 N1 C4 C9 79.27(19) . . . . ?
C1 N2 C3 C2 1.04(19) . . . . ?
C1 N2 C13 C14 93.90(19) . . . . ?
C1 N2 C13 C18 -94.64(19) . . . . ?
C1 C22 C23 C24 -106.79(15) . . . . ?
C1 C22 C23 C28 80.89(15) . . . . ?
C1 C22 C29 C30 -8.60(18) . . . . ?
C1 C22 C29 C34 179.66(12) . . . . ?
C1 C22 C35 C36 -119.41(14) . . . . ?
C1 C22 C35 C40 57.78(15) . . . . ?
C2 N1 C1 N2 0.91(16) . . . . ?
C2 N1 C1 C22 -170.00(14) . . . . ?
C2 N1 C4 C5 76.20(17) . . . . ?
C2 N1 C4 C9 -95.36(16) . . . . ?
C3 N2 C1 N1 -1.20(16) . . . . ?
C3 N2 C1 C22 170.08(13) . . . . ?
C3 N2 C13 C14 -100.83(17) . . . . ?
C3 N2 C13 C18 70.63(18) . . . . ?
C4 N1 C1 N2 -174.07(14) . . . . ?
C4 N1 C1 C22 15.0(2) . . . . ?
C4 N1 C2 C3 175.52(14) . . . . ?
C4 C5 C6 C7 0.6(2) . . . . ?
C5 C4 C9 C8 4.2(2) . . . . ?
C5 C4 C9 C12 -174.17(13) . . . . ?
C5 C6 C7 C8 0.5(2) . . . . ?
C5 C6 C7 C11 177.44(15) . . . . ?
C6 C7 C8 C9 0.7(2) . . . . ?
C7 C8 C9 C4 -3.0(2) . . . . ?
C7 C8 C9 C12 175.46(14) . . . . ?
C9 C4 C5 C6 -3.1(2) . . . . ?
C9 C4 C5 C10 176.79(14) . . . . ?
C10 C5 C6 C7 -179.24(14) . . . . ?
C11 C7 C8 C9 -176.23(14) . . . . ?
C13 N2 C1 N1 164.93(15) . . . . ?
C13 N2 C1 C22 -23.8(2) . . . . ?
C13 N2 C3 C2 -167.54(15) . . . . ?
C13 C14 C15 C16 -1.8(2) . . . . ?
C14 C13 C18 C17 -5.4(2) . . . . ?
C14 C13 C18 C21 172.02(14) . . . . ?
C14 C15 C16 C17 -1.6(2) . . . . ?
C14 C15 C16 C20 -179.75(16) . . . . ?
C15 C16 C17 C18 1.5(2) . . . . ?
C16 C17 C18 C13 1.8(2) . . . . ?
C16 C17 C18 C21 -175.71(15) . . . . ?
C18 C13 C14 C15 5.3(2) . . . . ?
C18 C13 C14 C19 -172.83(15) . . . . ?
C19 C14 C15 C16 176.50(16) . . . . ?
C20 C16 C17 C18 179.72(16) . . . . ?
C22 C23 C24 C25 -172.93(13) . . . . ?
C22 C23 C28 C27 173.48(12) . . . . ?
C22 C29 C30 C31 -172.78(13) . . . . ?
C22 C29 C34 C33 173.72(13) . . . . ?
C22 C35 C36 C37 177.60(13) . . . . ?
C22 C35 C40 C39 -177.42(13) . . . . ?
C23 C22 C29 C30 113.41(14) . . . . ?
C23 C22 C29 C34 -58.34(15) . . . . ?
C23 C22 C35 C36 115.87(14) . . . . ?
C23 C22 C35 C40 -66.93(15) . . . . ?
C23 C24 C25 C26 0.7(2) . . . . ?
C24 C23 C28 C27 0.7(2) . . . . ?
C24 C25 C26 C27 -1.1(2) . . . . ?
C25 C26 C27 C28 1.4(2) . . . . ?
C26 C27 C28 C23 -1.2(2) . . . . ?
C28 C23 C24 C25 -0.5(2) . . . . ?
C29 C22 C23 C24 135.55(13) . . . . ?
C29 C22 C23 C28 -36.77(15) . . . . ?
C29 C22 C35 C36 -0.87(18) . . . . ?
C29 C22 C35 C40 176.32(12) . . . . ?
C29 C30 C31 C32 0.1(2) . . . . ?
C30 C29 C34 C33 1.6(2) . . . . ?
C30 C31 C32 C33 0.4(2) . . . . ?
C31 C32 C33 C34 0.2(2) . . . . ?
C32 C33 C34 C29 -1.2(2) . . . . ?
C34 C29 C30 C31 -1.0(2) . . . . ?
C35 C22 C23 C24 12.91(18) . . . . ?
C35 C22 C23 C28 -159.41(12) . . . . ?
C35 C22 C29 C30 -125.87(14) . . . . ?
C35 C22 C29 C34 62.39(16) . . . . ?
C35 C36 C37 C38 -0.3(2) . . . . ?
C36 C35 C40 C39 -0.1(2) . . . . ?
C36 C37 C38 C39 -0.2(2) . . . . ?
C37 C38 C39 C40 0.5(2) . . . . ?
C38 C39 C40 C35 -0.4(2) . . . . ?
C40 C35 C36 C37 0.4(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 263.4 67.1 '1 toluene'
2 0.000 0.500 0.500 263.4 67.1 '1 toluene'
3 0.500 0.500 0.000 263.4 67.1 '1 toluene'
4 0.500 1.000 0.500 263.4 67.1 '1 toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.489
_oxdiff_exptl_absorpt_empirical_full_min 0.654
