# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

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

data_exp_947_sq
_database_code_depnum_ccdc_archive 'CCDC 2143912'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2022-01-23 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_audit_creation_date             2022-01-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H40 Br4 F10 N6'
_chemical_formula_sum            'C82 H40 Br4 F10 N6'
_chemical_formula_weight         1618.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 N4 F6 Br2'
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'
Br Br -0.6763 1.2805 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   24.5735(4)
_cell_length_b                   22.5595(4)
_cell_length_c                   49.1675(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.119(2)
_cell_angle_gamma                90
_cell_volume                     26545.4(9)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    33671
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      69.3380
_cell_measurement_theta_min      3.9150
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.494
_exptl_absorpt_coefficient_mu    2.740
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9648
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            89641
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.392
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  66.00   1.00    2.00    --    1.89  57.00 -30.00   97
  2  ω     22.00  71.00   1.00    2.00    --   -1.89  57.00-150.00   49
  3  ω     96.00 134.00   1.00    3.00    --   56.32  15.00-120.00   38
  4  ω     85.00 115.00   1.00    3.00    --   56.32  77.00 -90.00   30
  5  ω     77.00 103.00   1.00    3.00    --   56.32  77.00   0.00   26
  6  ω     92.00 120.00   1.00    3.00    --   56.32  30.00  30.00   28
  7  ω     67.00  95.00   1.00    3.00    --   56.32 -30.00   0.00   28
  8  ω     59.00  85.00   1.00    3.00    --   56.32 -77.00  30.00   26
  9  ω     86.00 121.00   1.00    3.00    --   56.32-125.00  60.00   35
 10  ω     83.00 108.00   1.00    3.00    --   56.32-118.00 114.00   25
 11  ω     70.00  95.00   1.00    3.00    --   56.32 -77.00 120.00   25
 12  ω     75.00 101.00   1.00    5.00    --  110.74-104.00 150.00   26
 13  ω     73.00 112.00   1.00    5.00    --  110.74-104.00  60.00   39
 14  ω    114.00 140.00   1.00    5.00    --  110.74 -58.00  54.37   26
 15  ω    123.00 166.00   1.00    5.00    --  110.74 -32.00  30.00   43
 16  ω    104.00 168.00   1.00    5.00    --  110.74  21.00 120.00   64
 17  ω    131.00 177.00   1.00    5.00    --  110.74  54.00  60.00   46
 18  ω    104.00 129.00   1.00    5.00    --  110.74 104.00  30.00   25
 19  ω    101.00 136.00   1.00    5.00    --  110.74 104.00 -60.00   35
 20  ω     85.00 111.00   1.00    5.00    --  110.74  54.00  60.00   26
 21  ω    105.00 178.00   1.00    5.00    --  110.74 104.00 150.00   73
 22  ω     91.00 172.00   1.00    5.00    --  110.74 138.00 120.00   81
 23  ω     69.00  94.00   1.00    3.00    --   56.32  30.00 120.00   25
 24  ω     46.00  80.00   1.00    5.00    --  110.74  21.00 120.00   34
 25  ω     61.00 164.00   1.00    5.00    --  110.74 -32.00  90.00  103
 26  ω     86.00 113.00   1.00    3.00    --   56.32-159.00 -38.00   27
 27  ω     77.00 110.00   1.00    5.00    --  110.74-104.00 -60.00   33
 28  ω    116.00 142.00   1.00    5.00    --  110.74 -54.00-150.00   26
 29  ω     57.00 105.00   1.00    5.00    --  110.74 -54.00-150.00   48
 30  ω     35.00 105.00   1.00    3.00    --   56.32 -94.00 -30.00   70
 31  ω     49.00  92.00   1.00    5.00    --  110.74 -58.00  54.37   43
 32  ω     28.00  76.00   1.00    5.00    --  110.74 -11.00 -30.00   48
 33  ω     30.00 110.00   1.00    5.00    --  110.74 -32.00  30.00   80
 34  ω     29.00 107.00   1.00    5.00    --  110.74-104.00  90.00   78
 35  ω     10.00  45.00   1.00    3.00    --   56.32 -77.00 120.00   35
 36  ω      4.00  42.00   1.00    2.00    --   -1.89 -99.00 120.00   38
 37  ω     -3.00  23.00   1.00    3.00    --   56.32 -30.00   0.00   26
 38  ω      0.00  94.00   1.00    3.00    --   56.32 -45.00 -30.00   94
 39  ω     33.00 142.00   1.00    5.00    --  110.74 -89.00-150.00  109
 40  ω     36.00 150.00   1.00    5.00    --  110.74 -43.00-180.00  114
 41  ω     37.00 111.00   1.00    5.00    --  110.74-104.00-180.00   74
 42  ω     23.00  66.00   1.00    3.00    --   56.32-125.00-150.00   43
 43  ω      6.00  32.00   1.00    3.00    --   56.32 -61.00 -60.00   26
 44  ω    -13.00  13.00   1.00    3.00    --   56.32 -61.00 -30.00   26
 45  ω    -23.00  58.00   1.00    3.00    --   56.32 -77.00 -90.00   81
 46  ω    -20.00  50.00   1.00    3.00    --   56.32 -45.00-180.00   70
 47  ω    -24.00  70.00   1.00    3.00    --   56.32  15.00-120.00   94
 48  ω     24.00  49.00   1.00    3.00    --   56.32  77.00 -90.00   25
 49  ω     25.00  65.00   1.00    3.00    --   56.32  45.00   0.00   40
 50  ω     10.00  35.00   1.00    3.00    --   56.32  30.00 120.00   25
 51  ω    -34.00  -8.00   1.00    2.00    --   -1.89  57.00-150.00   26
 52  ω    -85.00 -48.00   1.00    2.00    --   -1.89-178.00-120.00   37
 53  ω    -89.00 -36.00   1.00    2.00    --    1.89-178.00  60.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0101808000
_diffrn_orient_matrix_UB_12      0.0109261000
_diffrn_orient_matrix_UB_13      0.0293685000
_diffrn_orient_matrix_UB_21      -0.0635529000
_diffrn_orient_matrix_UB_22      0.0005461000
_diffrn_orient_matrix_UB_23      -0.0122706000
_diffrn_orient_matrix_UB_31      -0.0021558000
_diffrn_orient_matrix_UB_32      -0.0673960000
_diffrn_orient_matrix_UB_33      0.0046479000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19706
_reflns_number_total             23413
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.724
_refine_diff_density_min         -2.279
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1378
_refine_ls_number_reflns         23413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0786
_refine_ls_restrained_S_all      1.054
_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)+(0.1313P)²+190.3195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2172
_refine_ls_wR_factor_ref         0.2281
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), N5(H5), N7(H7), N6(H6), N9(H9), C13(H13), C15(H15), C58(H58),
 C62(H62), C64(H64), C23(H23), C50(H50), C3(H3A), C111(H111), C107(H107),
 C54(H54), C32(H32), C8(H8), C4(H4), C16(H16), C17(H17), C18(H18), C105(H105),
 C20(H20), C82(H82), C25(H25), C35(H35), C110(H110), C80(H80), C109(H109),
 C9(H9A), C14(H14), C44(H44), C33(H33), C108(H108), C31(H31), C49(H49),
 C104(H104), C77(H77), C34(H34), C45(H45), C95(H95), C101(H101), C68(H68),
 C67(H67), C87(H87), C98(H98), C99(H99), C97(H97), C102(H102), C96(H96),
 C73(H73), C103(H103), C72(H72), C93(H93), C92(H92), C89(H89), C91(H91),
 C90(H90)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br5 Br 0.41971(2) 0.49283(3) 0.10562(2) 0.03226(14) Uani 1 1 d . . . . .
Br1 Br 0.96718(2) -0.09095(3) 0.41667(2) 0.03407(14) Uani 1 1 d . . . . .
Br6 Br 0.57950(3) 0.68608(3) 0.14869(2) 0.04121(16) Uani 1 1 d . . . . .
Br3 Br 0.89453(2) 0.48454(3) 0.23202(2) 0.03924(16) Uani 1 1 d . . . . .
Br2 Br 0.73794(2) -0.16849(3) 0.41479(2) 0.04519(17) Uani 1 1 d . . . . .
Br4 Br 0.96220(3) 0.65801(4) 0.32070(2) 0.05068(19) Uani 1 1 d . . . . .
F6 F 0.55951(13) 0.16858(14) 0.27151(6) 0.0365(7) Uani 1 1 d . . . . .
F10 F 0.59030(14) 0.33527(15) 0.33132(7) 0.0408(7) Uani 1 1 d . . . . .
F7 F 0.57540(15) 0.09753(15) 0.31606(7) 0.0434(8) Uani 1 1 d . . . . .
F15 F 0.51158(15) 0.73578(17) 0.33173(9) 0.0547(9) Uani 1 1 d . . . . .
F9 F 0.60467(17) 0.26290(18) 0.37566(7) 0.0526(9) Uani 1 1 d . . . . .
F8 F 0.59670(18) 0.14386(18) 0.36852(7) 0.0563(10) Uani 1 1 d . . . . .
F1 F 0.51695(16) 0.22781(18) 0.41398(8) 0.0532(9) Uani 1 1 d . . . . .
F5 F 0.63957(18) 0.31830(18) 0.49064(8) 0.0593(10) Uani 1 1 d . . . . .
N2 N 0.56634(17) 0.1607(2) 0.50971(9) 0.0295(9) Uani 1 1 d . . . . .
N1 N 0.61271(16) 0.10928(19) 0.47067(9) 0.0279(9) Uani 1 1 d . . . . .
H1 H 0.598472 0.098660 0.484354 0.034 Uiso 1 1 calc R . . . .
N3 N 0.83985(17) -0.0734(2) 0.42278(9) 0.0294(9) Uani 1 1 d . . . . .
H3 H 0.846322 -0.106466 0.415429 0.035 Uiso 1 1 calc R . . . .
N5 N 0.50616(17) 0.33329(19) 0.23281(9) 0.0288(9) Uani 1 1 d . . . . .
H5 H 0.530825 0.355148 0.227791 0.035 Uiso 1 1 calc R . . . .
N7 N 0.63162(18) 0.6391(2) 0.30683(9) 0.0314(9) Uani 1 1 d . . . . .
H7 H 0.666572 0.642108 0.314620 0.038 Uiso 1 1 calc R . . . .
F14 F 0.42533(16) 0.7500(2) 0.35568(11) 0.0726(14) Uani 1 1 d . . . . .
N6 N 0.51385(17) 0.5618(2) 0.15244(9) 0.0305(9) Uani 1 1 d . . . . .
H6 H 0.508315 0.576847 0.135977 0.037 Uiso 1 1 calc R . . . .
N4 N 0.61411(17) 0.3658(2) 0.25091(9) 0.0302(9) Uani 1 1 d . . . . .
N8 N 0.69956(19) 0.6435(2) 0.35656(10) 0.0350(10) Uani 1 1 d . . . . .
N9 N 0.88005(18) 0.5610(2) 0.28552(9) 0.0333(10) Uani 1 1 d . . . . .
H9 H 0.910684 0.567026 0.280268 0.040 Uiso 1 1 calc R . . . .
C12 C 0.6329(2) -0.0242(2) 0.48171(10) 0.0301(11) Uani 1 1 d . . . . .
F2 F 0.5057(3) 0.3305(2) 0.38654(10) 0.0914(17) Uani 1 1 d . . . . .
F11 F 0.5808(2) 0.5816(3) 0.39480(11) 0.0891(17) Uani 1 1 d . . . . .
C10 C 0.64428(19) 0.0725(2) 0.45765(10) 0.0289(11) Uani 1 1 d . . . . .
C13 C 0.5765(2) -0.0173(2) 0.48269(11) 0.0312(11) Uani 1 1 d . . . . .
H13 H 0.556003 0.014256 0.473334 0.037 Uiso 1 1 calc R . . . .
C56 C 0.4901(2) 0.5106(2) 0.15962(11) 0.0295(11) Uani 1 1 d . . . . .
C106 C 0.6974(2) 0.6543(2) 0.26162(10) 0.0290(10) Uani 1 1 d . . . . .
C28 C 0.7909(2) -0.0584(2) 0.43081(10) 0.0280(10) Uani 1 1 d . . . . .
C27 C 0.8760(2) -0.0265(2) 0.42854(10) 0.0284(10) Uani 1 1 d . . . . .
C15 C 0.5802(2) -0.1040(3) 0.51150(11) 0.0345(12) Uani 1 1 d . . . . .
H15 H 0.562480 -0.130732 0.521040 0.041 Uiso 1 1 calc R . . . .
C5 C 0.5630(2) 0.2097(2) 0.49427(11) 0.0291(10) Uani 1 1 d . . . . .
C11 C 0.6588(2) 0.0143(2) 0.46398(11) 0.0309(11) Uani 1 1 d . . . . .
C57 C 0.50991(19) 0.4992(2) 0.18810(10) 0.0250(10) Uani 1 1 d . . . . .
C58 C 0.4900(2) 0.4510(2) 0.20092(11) 0.0279(10) Uani 1 1 d . . . . .
H58 H 0.503446 0.443636 0.219859 0.033 Uiso 1 1 calc R . . . .
C62 C 0.6108(2) 0.6507(2) 0.20607(11) 0.0317(11) Uani 1 1 d . . . . .
H62 H 0.632876 0.684612 0.208555 0.038 Uiso 1 1 calc R . . . .
C22 C 0.85146(19) 0.0206(2) 0.44011(10) 0.0271(10) Uani 1 1 d . . . . .
C78 C 0.8119(2) 0.5666(2) 0.31039(11) 0.0329(11) Uani 1 1 d . . . . .
C64 C 0.5786(2) 0.5620(2) 0.22568(10) 0.0294(11) Uani 1 1 d . . . . .
H64 H 0.578746 0.537028 0.240744 0.035 Uiso 1 1 calc R . . . .
C23 C 0.8798(2) 0.0737(2) 0.44652(10) 0.0292(10) Uani 1 1 d . . . . .
H23 H 0.863165 0.104949 0.453933 0.035 Uiso 1 1 calc R . . . .
C66 C 0.6099(2) 0.6312(2) 0.27819(11) 0.0315(11) Uani 1 1 d . . . . .
C50 C 0.4253(2) 0.2869(2) 0.23360(11) 0.0322(11) Uani 1 1 d . . . . .
H50 H 0.388255 0.274402 0.228891 0.039 Uiso 1 1 calc R . . . .
C3 C 0.5225(2) 0.2363(2) 0.52876(11) 0.0326(11) Uani 1 1 d . . . . .
H3A H 0.504475 0.256701 0.540617 0.039 Uiso 1 1 calc R . . . .
C111 C 0.7324(2) 0.6343(2) 0.24442(11) 0.0324(11) Uani 1 1 d . . . . .
H111 H 0.718771 0.606986 0.230369 0.039 Uiso 1 1 calc R . . . .
C24 C 0.9332(2) 0.0799(2) 0.44179(10) 0.0271(10) Uani 1 1 d . . . . .
C21 C 0.7962(2) -0.0006(2) 0.44213(10) 0.0271(10) Uani 1 1 d . . . . .
C60 C 0.5482(2) 0.5847(2) 0.17633(11) 0.0308(11) Uani 1 1 d . . . . .
C107 C 0.7198(2) 0.6958(2) 0.28237(11) 0.0302(11) Uani 1 1 d . . . . .
H107 H 0.697701 0.710152 0.293952 0.036 Uiso 1 1 calc R . . . .
C54 C 0.4289(2) 0.4273(2) 0.15629(10) 0.0270(10) Uani 1 1 d . . . . .
H54 H 0.400710 0.403854 0.145737 0.032 Uiso 1 1 calc R . . . .
C42 C 0.6870(2) 0.4304(2) 0.23909(11) 0.0296(11) Uani 1 1 d . . . . .
C118 C 0.5732(2) 0.2547(2) 0.29944(11) 0.0312(11) Uani 1 1 d . . . . .
C32 C 0.4078(2) 0.1907(2) 0.57570(12) 0.0339(11) Uani 1 1 d . . . . .
H32 H 0.372356 0.205088 0.567572 0.041 Uiso 1 1 calc R . . . .
C8 C 0.6339(2) 0.1616(2) 0.43552(11) 0.0311(11) Uani 1 1 d . . . . .
H8 H 0.635266 0.192291 0.423057 0.037 Uiso 1 1 calc R . . . .
C4 C 0.5366(2) 0.2581(2) 0.50607(11) 0.0340(11) Uani 1 1 d . . . . .
H4 H 0.530767 0.296572 0.499180 0.041 Uiso 1 1 calc R . . . .
C53 C 0.4491(2) 0.4140(2) 0.18462(11) 0.0296(11) Uani 1 1 d . . . . .
C51 C 0.4496(2) 0.3301(2) 0.21863(11) 0.0301(11) Uani 1 1 d . . . . .
C16 C 0.6364(2) -0.1112(3) 0.51124(11) 0.0377(12) Uani 1 1 d . . . . .
H16 H 0.656664 -0.142632 0.520836 0.045 Uiso 1 1 calc R . . . .
C17 C 0.6622(2) -0.0715(2) 0.49662(11) 0.0319(11) Uani 1 1 d . . . . .
H17 H 0.699791 -0.076432 0.496758 0.038 Uiso 1 1 calc R . . . .
C18 C 0.7006(2) -0.0672(2) 0.44098(11) 0.0312(11) Uani 1 1 d . . . . .
H18 H 0.668801 -0.089574 0.440914 0.037 Uiso 1 1 calc R . . . .
C59 C 0.5472(2) 0.5476(2) 0.19895(11) 0.0279(10) Uani 1 1 d . . . . .
F4 F 0.6284(3) 0.4213(2) 0.46273(13) 0.106(2) Uani 1 1 d . . . . .
C85 C 0.8654(2) 0.5863(2) 0.30795(11) 0.0322(11) Uani 1 1 d . . . . .
C105 C 0.6685(2) 0.4885(2) 0.19437(12) 0.0320(11) Uani 1 1 d . . . . .
H105 H 0.688384 0.520043 0.204002 0.038 Uiso 1 1 calc R . . . .
C2 C 0.5407(2) 0.1744(2) 0.53154(11) 0.0300(11) Uani 1 1 d . . . . .
C20 C 0.7535(2) 0.0232(2) 0.45303(10) 0.0282(10) Uani 1 1 d . . . . .
H20 H 0.757157 0.060912 0.460836 0.034 Uiso 1 1 calc R . . . .
C61 C 0.5800(2) 0.6368(2) 0.17975(10) 0.0302(11) Uani 1 1 d . . . . .
C63 C 0.6096(2) 0.6144(2) 0.22928(11) 0.0313(11) Uani 1 1 d . . . . .
F3 F 0.5605(4) 0.4286(2) 0.41032(13) 0.119(3) Uani 1 1 d . . . . .
C52 C 0.4236(2) 0.3643(2) 0.19639(11) 0.0291(10) Uani 1 1 d . . . . .
C82 C 0.7833(2) 0.4621(2) 0.23754(11) 0.0310(11) Uani 1 1 d . . . . .
H82 H 0.779563 0.440639 0.221049 0.037 Uiso 1 1 calc R . . . .
C100 C 0.6617(2) 0.4361(2) 0.20925(11) 0.0318(11) Uani 1 1 d . . . . .
C1 C 0.5358(2) 0.1366(2) 0.55279(11) 0.0287(10) Uani 1 1 d . . . . .
C25 C 0.9588(2) 0.0311(2) 0.43167(10) 0.0287(10) Uani 1 1 d . . . . .
H25 H 0.994889 0.035005 0.429018 0.034 Uiso 1 1 calc R . . . .
C29 C 0.7424(2) -0.0912(2) 0.43004(11) 0.0300(11) Uani 1 1 d . . . . .
C35 C 0.5137(2) 0.1484(2) 0.59944(11) 0.0327(11) Uani 1 1 d . . . . .
H35 H 0.549043 0.133824 0.607603 0.039 Uiso 1 1 calc R . . . .
C30 C 0.4970(2) 0.1527(2) 0.57077(11) 0.0293(10) Uani 1 1 d . . . . .
C19 C 0.70485(19) -0.0102(2) 0.45220(10) 0.0279(10) Uani 1 1 d . . . . .
C26 C 0.9313(2) -0.0218(2) 0.42568(10) 0.0281(10) Uani 1 1 d . . . . .
C81 C 0.7382(2) 0.4639(2) 0.25101(11) 0.0313(11) Uani 1 1 d . . . . .
C110 C 0.7862(2) 0.6544(2) 0.24799(11) 0.0340(11) Uani 1 1 d . . . . .
H110 H 0.808408 0.640592 0.236360 0.041 Uiso 1 1 calc R . . . .
C80 C 0.7435(2) 0.4961(2) 0.27592(11) 0.0321(11) Uani 1 1 d . . . . .
H80 H 0.714407 0.497137 0.285152 0.039 Uiso 1 1 calc R . . . .
C109 C 0.8080(2) 0.6954(3) 0.26883(12) 0.0351(12) Uani 1 1 d . . . . .
H109 H 0.844542 0.708796 0.271232 0.042 Uiso 1 1 calc R . . . .
C94 C 0.3633(2) 0.3529(2) 0.18359(11) 0.0309(11) Uani 1 1 d . . . . .
C9 C 0.6561(2) 0.1075(2) 0.43486(10) 0.0308(11) Uani 1 1 d . . . . .
H9A H 0.675903 0.094567 0.421947 0.037 Uiso 1 1 calc R . . . .
C14 C 0.5512(2) -0.0567(3) 0.49740(11) 0.0321(11) Uani 1 1 d . . . . .
H14 H 0.513832 -0.051313 0.497812 0.038 Uiso 1 1 calc R . . . .
C44 C 0.6993(2) 0.3713(3) 0.28312(11) 0.0338(11) Uani 1 1 d . . . . .
H44 H 0.735223 0.383286 0.291910 0.041 Uiso 1 1 calc R . . . .
C69 C 0.5898(2) 0.6411(2) 0.32045(12) 0.0342(12) Uani 1 1 d . . . . .
C65 C 0.6396(2) 0.6327(2) 0.25773(11) 0.0304(11) Uani 1 1 d . . . . .
C119 C 0.5692(2) 0.1935(3) 0.29676(11) 0.0343(12) Uani 1 1 d . . . . .
C33 C 0.4248(2) 0.1871(2) 0.60444(12) 0.0354(12) Uani 1 1 d . . . . .
H33 H 0.401055 0.198837 0.615715 0.042 Uiso 1 1 calc R . . . .
C108 C 0.7743(2) 0.7160(3) 0.28592(11) 0.0348(12) Uani 1 1 d . . . . .
H108 H 0.788382 0.743403 0.299859 0.042 Uiso 1 1 calc R . . . .
C31 C 0.4430(2) 0.1733(2) 0.55900(11) 0.0317(11) Uani 1 1 d . . . . .
H31 H 0.430674 0.175101 0.539683 0.038 Uiso 1 1 calc R . . . .
C49 C 0.4645(2) 0.2669(2) 0.25564(11) 0.0312(11) Uani 1 1 d . . . . .
H49 H 0.458976 0.238757 0.268567 0.037 Uiso 1 1 calc R . . . .
C86 C 0.8939(2) 0.6281(3) 0.32667(12) 0.0366(12) Uani 1 1 d . . . . .
C79 C 0.7933(2) 0.5266(2) 0.28659(10) 0.0278(10) Uani 1 1 d . . . . .
C6 C 0.5829(2) 0.2124(2) 0.46895(11) 0.0327(11) Uani 1 1 d . . . . .
C104 C 0.6466(2) 0.4940(3) 0.16618(12) 0.0379(12) Uani 1 1 d . . . . .
H104 H 0.651008 0.529220 0.157088 0.045 Uiso 1 1 calc R . . . .
C84 C 0.8370(2) 0.5241(2) 0.27266(11) 0.0328(11) Uani 1 1 d . . . . .
C48 C 0.5165(2) 0.2970(2) 0.25558(11) 0.0311(11) Uani 1 1 d . . . . .
C123 C 0.5849(2) 0.2761(3) 0.32651(12) 0.0343(11) Uani 1 1 d . . . . .
C77 C 0.7898(2) 0.5859(2) 0.33245(11) 0.0328(11) Uani 1 1 d . . . . .
H77 H 0.755116 0.572377 0.334348 0.039 Uiso 1 1 calc R . . . .
C7 C 0.60715(19) 0.1643(2) 0.45901(10) 0.0282(10) Uani 1 1 d . . . . .
F13 F 0.4193(2) 0.6853(4) 0.40186(13) 0.113(2) Uani 1 1 d . . . . .
C34 C 0.4779(2) 0.1658(3) 0.61622(12) 0.0362(12) Uani 1 1 d . . . . .
H34 H 0.489660 0.163044 0.635535 0.043 Uiso 1 1 calc R . . . .
C36 C 0.5779(2) 0.2690(3) 0.45348(11) 0.0339(11) Uani 1 1 d . . . . .
C55 C 0.4495(2) 0.4744(3) 0.14344(12) 0.0330(11) Uani 1 1 d . . . . .
C47 C 0.5669(2) 0.2945(2) 0.27485(11) 0.0318(11) Uani 1 1 d . . . . .
C43 C 0.6669(2) 0.3927(2) 0.25670(11) 0.0316(11) Uani 1 1 d . . . . .
C46 C 0.6143(2) 0.3292(2) 0.27227(11) 0.0314(11) Uani 1 1 d . . . . .
C122 C 0.5924(2) 0.2401(3) 0.34981(11) 0.0373(12) Uani 1 1 d . . . . .
C83 C 0.8325(2) 0.4912(2) 0.24826(12) 0.0343(12) Uani 1 1 d . . . . .
C45 C 0.6680(2) 0.3308(3) 0.29268(12) 0.0356(12) Uani 1 1 d . . . . .
H45 H 0.678248 0.308397 0.308926 0.043 Uiso 1 1 calc R . . . .
C76 C 0.8203(2) 0.6260(2) 0.35180(12) 0.0346(12) Uani 1 1 d . . . . .
C95 C 0.3438(2) 0.2976(3) 0.17308(12) 0.0374(12) Uani 1 1 d . . . . .
H95 H 0.368743 0.266400 0.173587 0.045 Uiso 1 1 calc R . . . .
C101 C 0.6336(3) 0.3886(3) 0.19370(13) 0.0424(14) Uani 1 1 d . . . . .
H101 H 0.629799 0.352977 0.202561 0.051 Uiso 1 1 calc R . . . .
C71 C 0.6537(2) 0.6543(3) 0.36634(12) 0.0378(12) Uani 1 1 d . . . . .
C120 C 0.5770(2) 0.1568(2) 0.31982(12) 0.0355(12) Uani 1 1 d . . . . .
C121 C 0.5882(2) 0.1793(3) 0.34626(12) 0.0396(13) Uani 1 1 d . . . . .
C68 C 0.5375(2) 0.6323(3) 0.30017(12) 0.0364(12) Uani 1 1 d . . . . .
H68 H 0.502033 0.631448 0.303811 0.044 Uiso 1 1 calc R . . . .
C67 C 0.5500(2) 0.6257(3) 0.27521(12) 0.0367(12) Uani 1 1 d . . . . .
H67 H 0.524224 0.618589 0.258510 0.044 Uiso 1 1 calc R . . . .
C87 C 0.8719(2) 0.6470(3) 0.34829(12) 0.0373(12) Uani 1 1 d . . . . .
H87 H 0.891546 0.674452 0.360915 0.045 Uiso 1 1 calc R . . . .
C98 C 0.2682(2) 0.3903(3) 0.17047(13) 0.0448(14) Uani 1 1 d . . . . .
H98 H 0.243158 0.421409 0.169786 0.054 Uiso 1 1 calc R . . . .
C74 C 0.7461(2) 0.6534(3) 0.37823(12) 0.0386(13) Uani 1 1 d . . . . .
C99 C 0.3246(2) 0.3987(3) 0.18139(13) 0.0395(13) Uani 1 1 d . . . . .
H99 H 0.337134 0.436357 0.187509 0.047 Uiso 1 1 calc R . . . .
C75 C 0.8003(2) 0.6481(3) 0.37630(12) 0.0399(13) Uani 1 1 d . . . . .
C70 C 0.5987(2) 0.6503(3) 0.34920(12) 0.0370(12) Uani 1 1 d . . . . .
C97 C 0.2494(2) 0.3340(3) 0.16043(13) 0.0448(15) Uani 1 1 d . . . . .
H97 H 0.211600 0.327454 0.152932 0.054 Uiso 1 1 calc R . . . .
C41 C 0.5450(3) 0.2757(3) 0.42683(12) 0.0438(14) Uani 1 1 d . . . . .
C102 C 0.6117(3) 0.3943(3) 0.16554(13) 0.0478(15) Uani 1 1 d . . . . .
H102 H 0.592263 0.362636 0.155760 0.057 Uiso 1 1 calc R . . . .
C96 C 0.2867(3) 0.2890(3) 0.16173(12) 0.0447(14) Uani 1 1 d . . . . .
H96 H 0.274070 0.251829 0.154947 0.054 Uiso 1 1 calc R . . . .
C112 C 0.5501(3) 0.6580(3) 0.36223(13) 0.0459(15) Uani 1 1 d . . . . .
C113 C 0.5089(3) 0.7003(3) 0.35300(14) 0.0470(15) Uani 1 1 d . . . . .
C88 C 0.8441(2) 0.6705(3) 0.40050(13) 0.0473(16) Uani 1 1 d . . . . .
C73 C 0.7261(3) 0.6722(3) 0.40257(13) 0.0488(16) Uani 1 1 d . . . . .
H73 H 0.748381 0.682642 0.419834 0.059 Uiso 1 1 calc R . . . .
C103 C 0.6179(3) 0.4466(3) 0.15120(13) 0.0474(15) Uani 1 1 d . . . . .
H103 H 0.603150 0.449760 0.132089 0.057 Uiso 1 1 calc R . . . .
C37 C 0.6055(3) 0.3204(3) 0.46451(13) 0.0470(15) Uani 1 1 d . . . . .
C72 C 0.6696(3) 0.6718(3) 0.39580(13) 0.0462(15) Uani 1 1 d . . . . .
H72 H 0.645725 0.680699 0.407434 0.055 Uiso 1 1 calc R . . . .
F12 F 0.4986(3) 0.6016(5) 0.42142(16) 0.151(4) Uani 1 1 d . . . . .
C40 C 0.5393(4) 0.3285(4) 0.41269(14) 0.064(2) Uani 1 1 d . . . . .
C114 C 0.4643(3) 0.7082(4) 0.36552(18) 0.062(2) Uani 1 1 d . . . . .
C93 C 0.8487(3) 0.7313(4) 0.40643(17) 0.061(2) Uani 1 1 d . . . . .
H93 H 0.824955 0.757440 0.394776 0.073 Uiso 1 1 calc R . . . .
C39 C 0.5666(5) 0.3774(4) 0.42423(18) 0.074(2) Uani 1 1 d . . . . .
C117 C 0.5440(3) 0.6255(4) 0.38541(17) 0.065(2) Uani 1 1 d . . . . .
C38 C 0.6004(4) 0.3740(3) 0.45084(18) 0.067(2) Uani 1 1 d . . . . .
C92 C 0.8877(3) 0.7538(5) 0.42926(18) 0.079(3) Uani 1 1 d . . . . .
H92 H 0.890018 0.794278 0.433049 0.094 Uiso 1 1 calc R . . . .
C89 C 0.8814(4) 0.6312(5) 0.41682(17) 0.080(3) Uani 1 1 d . . . . .
H89 H 0.880532 0.591031 0.412544 0.096 Uiso 1 1 calc R . . . .
C115 C 0.4615(4) 0.6757(5) 0.3892(2) 0.079(3) Uani 1 1 d . . . . .
C91 C 0.9228(4) 0.7138(5) 0.44607(19) 0.085(3) Uani 1 1 d . . . . .
H91 H 0.948371 0.727671 0.461723 0.101 Uiso 1 1 calc R . . . .
C90 C 0.9209(4) 0.6541(6) 0.4403(2) 0.087(3) Uani 1 1 d . . . . .
H90 H 0.945674 0.628521 0.451699 0.104 Uiso 1 1 calc R . . . .
C116 C 0.5010(4) 0.6339(6) 0.3986(2) 0.093(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br5 C55 1.884(6) . ?
Br1 C26 1.892(5) . ?
Br6 C61 1.887(5) . ?
Br3 C83 1.881(6) . ?
Br2 C29 1.891(5) . ?
Br4 C86 1.892(6) . ?
F6 C119 1.334(6) . ?
F10 C123 1.358(7) . ?
F7 C120 1.349(7) . ?
F15 C113 1.331(8) . ?
F9 C122 1.340(6) . ?
F8 C121 1.333(7) . ?
F1 C41 1.358(7) . ?
F5 C37 1.366(7) . ?
N2 C5 1.333(7) . ?
N2 C2 1.398(7) . ?
N1 H1 0.8600 . ?
N1 C10 1.387(7) . ?
N1 C7 1.360(7) . ?
N3 H3 0.8600 . ?
N3 C28 1.390(6) . ?
N3 C27 1.367(7) . ?
N5 H5 0.8600 . ?
N5 C51 1.408(6) . ?
N5 C48 1.363(7) . ?
N7 H7 0.8600 . ?
N7 C66 1.400(7) . ?
N7 C69 1.348(7) . ?
F14 C114 1.352(9) . ?
N6 H6 0.8600 . ?
N6 C56 1.375(7) . ?
N6 C60 1.381(6) . ?
N4 C43 1.403(7) . ?
N4 C46 1.335(7) . ?
N8 C71 1.343(7) . ?
N8 C74 1.393(7) . ?
N9 H9 0.8600 . ?
N9 C85 1.361(7) . ?
N9 C84 1.382(7) . ?
C12 C13 1.407(7) . ?
C12 C11 1.475(8) . ?
C12 C17 1.397(8) . ?
F2 C40 1.362(8) . ?
F11 C117 1.350(10) . ?
C10 C11 1.379(8) . ?
C10 C9 1.454(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(8) . ?
C56 C57 1.398(7) . ?
C56 C55 1.391(7) . ?
C106 C111 1.410(8) . ?
C106 C107 1.403(7) . ?
C106 C65 1.474(7) . ?
C28 C21 1.412(7) . ?
C28 C29 1.396(7) . ?
C27 C22 1.404(7) . ?
C27 C26 1.403(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.395(8) . ?
C15 C14 1.380(8) . ?
C5 C4 1.458(7) . ?
C5 C6 1.438(8) . ?
C11 C19 1.489(7) . ?
C57 C58 1.399(7) . ?
C57 C59 1.449(7) . ?
C58 H58 0.9300 . ?
C58 C53 1.409(7) . ?
C62 H62 0.9300 . ?
C62 C61 1.379(7) . ?
C62 C63 1.409(8) . ?
C22 C23 1.385(8) . ?
C22 C21 1.465(7) . ?
C78 C85 1.417(8) . ?
C78 C79 1.466(7) . ?
C78 C77 1.389(8) . ?
C64 H64 0.9300 . ?
C64 C59 1.402(7) . ?
C64 C63 1.397(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(7) . ?
C66 C65 1.370(8) . ?
C66 C67 1.451(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.433(8) . ?
C50 C49 1.353(7) . ?
C3 H3A 0.9300 . ?
C3 C4 1.335(8) . ?
C3 C2 1.462(7) . ?
C111 H111 0.9300 . ?
C111 C110 1.369(8) . ?
C24 C1 1.482(7) 2_656 ?
C24 C25 1.414(7) . ?
C21 C20 1.388(7) . ?
C60 C59 1.396(7) . ?
C60 C61 1.400(7) . ?
C107 H107 0.9300 . ?
C107 C108 1.388(7) . ?
C54 H54 0.9300 . ?
C54 C53 1.401(7) . ?
C54 C55 1.390(8) . ?
C42 C100 1.464(7) . ?
C42 C81 1.470(7) . ?
C42 C43 1.382(8) . ?
C118 C119 1.386(8) . ?
C118 C123 1.383(8) . ?
C118 C47 1.486(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.382(8) . ?
C32 C31 1.378(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.341(8) . ?
C8 C7 1.453(7) . ?
C4 H4 0.9300 . ?
C53 C52 1.466(7) . ?
C51 C52 1.371(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C29 1.373(7) . ?
C18 C19 1.394(8) . ?
F4 C38 1.330(9) . ?
C85 C86 1.391(8) . ?
C105 H105 0.9300 . ?
C105 C100 1.418(8) . ?
C105 C104 1.374(8) . ?
C2 C1 1.376(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.407(7) . ?
C63 C65 1.483(7) . ?
F3 C39 1.335(9) . ?
C52 C94 1.494(7) . ?
C82 H82 0.9300 . ?
C82 C81 1.416(8) . ?
C82 C83 1.371(7) . ?
C100 C101 1.404(8) . ?
C1 C30 1.484(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.371(8) . ?
C35 H35 0.9300 . ?
C35 C30 1.379(7) . ?
C35 C34 1.392(8) . ?
C30 C31 1.402(7) . ?
C81 C80 1.405(8) . ?
C110 H110 0.9300 . ?
C110 C109 1.394(8) . ?
C80 H80 0.9300 . ?
C80 C79 1.397(7) . ?
C109 H109 0.9300 . ?
C109 C108 1.385(8) . ?
C94 C95 1.392(8) . ?
C94 C99 1.394(8) . ?
C9 H9A 0.9300 . ?
C14 H14 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.444(7) . ?
C44 C45 1.348(8) . ?
C69 C68 1.450(7) . ?
C69 C70 1.396(8) . ?
C119 C120 1.382(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(8) . ?
C108 H108 0.9300 . ?
C31 H31 0.9300 . ?
C49 H49 0.9300 . ?
C49 C48 1.449(7) . ?
C86 C87 1.366(8) . ?
C79 C84 1.400(7) . ?
C6 C7 1.381(8) . ?
C6 C36 1.476(7) . ?
C104 H104 0.9300 . ?
C104 C103 1.395(9) . ?
C84 C83 1.394(8) . ?
C48 C47 1.379(7) . ?
C123 C122 1.381(8) . ?
C77 H77 0.9300 . ?
C77 C76 1.400(8) . ?
F13 C115 1.343(9) . ?
C34 H34 0.9300 . ?
C36 C41 1.383(8) . ?
C36 C37 1.389(9) . ?
C47 C46 1.433(7) . ?
C46 C45 1.464(7) . ?
C122 C121 1.384(9) . ?
C45 H45 0.9300 . ?
C76 C87 1.401(8) . ?
C76 C75 1.487(8) . ?
C95 H95 0.9300 . ?
C95 C96 1.402(8) . ?
C101 H101 0.9300 . ?
C101 C102 1.372(9) . ?
C71 C70 1.425(8) . ?
C71 C72 1.466(8) . ?
C120 C121 1.364(8) . ?
C68 H68 0.9300 . ?
C68 C67 1.339(8) . ?
C67 H67 0.9300 . ?
C87 H87 0.9300 . ?
C98 H98 0.9300 . ?
C98 C99 1.380(8) . ?
C98 C97 1.403(9) . ?
C74 C75 1.361(8) . ?
C74 C73 1.456(9) . ?
C99 H99 0.9300 . ?
C75 C88 1.499(8) . ?
C70 C112 1.488(9) . ?
C97 H97 0.9300 . ?
C97 C96 1.358(10) . ?
C41 C40 1.371(10) . ?
C102 H102 0.9300 . ?
C102 C103 1.402(9) . ?
C96 H96 0.9300 . ?
C112 C113 1.389(10) . ?
C112 C117 1.392(10) . ?
C113 C114 1.386(10) . ?
C88 C93 1.400(11) . ?
C88 C89 1.392(11) . ?
C73 H73 0.9300 . ?
C73 C72 1.352(9) . ?
C103 H103 0.9300 . ?
C37 C38 1.376(10) . ?
C72 H72 0.9300 . ?
F12 C116 1.349(12) . ?
C40 C39 1.347(12) . ?
C114 C115 1.391(14) . ?
C93 H93 0.9300 . ?
C93 C92 1.397(10) . ?
C39 C38 1.384(12) . ?
C117 C116 1.373(11) . ?
C92 H92 0.9300 . ?
C92 C91 1.386(14) . ?
C89 H89 0.9300 . ?
C89 C90 1.425(13) . ?
C115 C116 1.358(15) . ?
C91 H91 0.9300 . ?
C91 C90 1.375(15) . ?
C90 H90 0.9300 . ?

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
C5 N2 C2 105.9(4) . . ?
C10 N1 H1 124.3 . . ?
C7 N1 H1 124.3 . . ?
C7 N1 C10 111.3(4) . . ?
C28 N3 H3 125.8 . . ?
C27 N3 H3 125.8 . . ?
C27 N3 C28 108.5(4) . . ?
C51 N5 H5 124.6 . . ?
C48 N5 H5 124.6 . . ?
C48 N5 C51 110.9(4) . . ?
C66 N7 H7 124.9 . . ?
C69 N7 H7 124.9 . . ?
C69 N7 C66 110.2(4) . . ?
C56 N6 H6 126.0 . . ?
C56 N6 C60 108.0(4) . . ?
C60 N6 H6 126.0 . . ?
C46 N4 C43 105.6(4) . . ?
C71 N8 C74 107.9(5) . . ?
C85 N9 H9 126.1 . . ?
C85 N9 C84 107.9(4) . . ?
C84 N9 H9 126.1 . . ?
C13 C12 C11 121.1(5) . . ?
C17 C12 C13 117.5(5) . . ?
C17 C12 C11 121.3(5) . . ?
N1 C10 C9 105.2(5) . . ?
C11 C10 N1 127.5(5) . . ?
C11 C10 C9 127.2(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13 119.7 . . ?
N6 C56 C57 109.9(4) . . ?
N6 C56 C55 129.6(5) . . ?
C55 C56 C57 120.4(5) . . ?
C111 C106 C65 121.3(5) . . ?
C107 C106 C111 117.2(5) . . ?
C107 C106 C65 121.5(5) . . ?
N3 C28 C21 109.2(4) . . ?
N3 C28 C29 130.7(5) . . ?
C29 C28 C21 120.1(5) . . ?
N3 C27 C22 110.6(4) . . ?
N3 C27 C26 129.5(5) . . ?
C26 C27 C22 119.9(5) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.1(5) . . ?
N2 C5 C4 111.8(5) . . ?
N2 C5 C6 122.7(5) . . ?
C6 C5 C4 125.5(5) . . ?
C12 C11 C19 118.7(5) . . ?
C10 C11 C12 124.8(5) . . ?
C10 C11 C19 116.6(5) . . ?
C56 C57 C58 121.1(4) . . ?
C56 C57 C59 106.1(4) . . ?
C58 C57 C59 132.6(5) . . ?
C57 C58 H58 120.6 . . ?
C57 C58 C53 118.8(5) . . ?
C53 C58 H58 120.6 . . ?
C61 C62 H62 119.3 . . ?
C61 C62 C63 121.3(5) . . ?
C63 C62 H62 119.3 . . ?
C27 C22 C21 105.7(5) . . ?
C23 C22 C27 120.5(4) . . ?
C23 C22 C21 133.8(5) . . ?
C85 C78 C79 104.7(5) . . ?
C77 C78 C85 120.1(5) . . ?
C77 C78 C79 135.2(5) . . ?
C59 C64 H64 120.6 . . ?
C63 C64 H64 120.6 . . ?
C63 C64 C59 118.9(5) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(5) . . ?
C24 C23 H23 120.2 . . ?
N7 C66 C67 105.0(5) . . ?
C65 C66 N7 126.2(5) . . ?
C65 C66 C67 128.6(5) . . ?
C51 C50 H50 125.2 . . ?
C49 C50 H50 125.2 . . ?
C49 C50 C51 109.5(5) . . ?
C4 C3 H3A 126.3 . . ?
C4 C3 C2 107.4(5) . . ?
C2 C3 H3A 126.3 . . ?
C106 C111 H111 119.4 . . ?
C110 C111 C106 121.3(5) . . ?
C110 C111 H111 119.4 . . ?
C23 C24 C1 121.7(5) . 2_656 ?
C23 C24 C25 119.5(5) . . ?
C25 C24 C1 118.9(4) . 2_656 ?
C28 C21 C22 106.1(4) . . ?
C20 C21 C28 119.9(5) . . ?
C20 C21 C22 133.9(5) . . ?
N6 C60 C59 109.6(5) . . ?
N6 C60 C61 129.3(5) . . ?
C59 C60 C61 121.1(5) . . ?
C106 C107 H107 119.4 . . ?
C108 C107 C106 121.2(5) . . ?
C108 C107 H107 119.4 . . ?
C53 C54 H54 118.9 . . ?
C55 C54 H54 118.9 . . ?
C55 C54 C53 122.2(5) . . ?
C100 C42 C81 118.9(5) . . ?
C43 C42 C100 123.5(5) . . ?
C43 C42 C81 117.5(5) . . ?
C119 C118 C47 122.1(5) . . ?
C123 C118 C119 115.7(5) . . ?
C123 C118 C47 122.2(5) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.5(5) . . ?
C9 C8 H8 125.8 . . ?
C9 C8 C7 108.5(5) . . ?
C7 C8 H8 125.8 . . ?
C5 C4 H4 126.9 . . ?
C3 C4 C5 106.2(5) . . ?
C3 C4 H4 126.9 . . ?
C58 C53 C52 122.9(5) . . ?
C54 C53 C58 119.0(5) . . ?
C54 C53 C52 118.0(4) . . ?
N5 C51 C50 105.1(4) . . ?
C52 C51 N5 126.6(5) . . ?
C52 C51 C50 128.2(5) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 H17 119.2 . . ?
C16 C17 C12 121.6(5) . . ?
C16 C17 H17 119.2 . . ?
C29 C18 H18 119.2 . . ?
C29 C18 C19 121.6(5) . . ?
C19 C18 H18 119.2 . . ?
C64 C59 C57 133.4(5) . . ?
C60 C59 C57 106.4(4) . . ?
C60 C59 C64 120.2(5) . . ?
N9 C85 C78 111.0(5) . . ?
N9 C85 C86 129.3(5) . . ?
C86 C85 C78 119.6(5) . . ?
C100 C105 H105 119.0 . . ?
C104 C105 H105 119.0 . . ?
C104 C105 C100 122.1(5) . . ?
N2 C2 C3 108.8(5) . . ?
C1 C2 N2 125.3(5) . . ?
C1 C2 C3 125.9(5) . . ?
C21 C20 H20 120.2 . . ?
C21 C20 C19 119.6(5) . . ?
C19 C20 H20 120.2 . . ?
C62 C61 Br6 121.8(4) . . ?
C62 C61 C60 118.5(5) . . ?
C60 C61 Br6 119.8(4) . . ?
C62 C63 C65 120.4(5) . . ?
C64 C63 C62 120.0(5) . . ?
C64 C63 C65 119.6(5) . . ?
C53 C52 C94 115.9(4) . . ?
C51 C52 C53 125.5(5) . . ?
C51 C52 C94 118.5(5) . . ?
C81 C82 H82 119.3 . . ?
C83 C82 H82 119.3 . . ?
C83 C82 C81 121.4(5) . . ?
C105 C100 C42 121.2(5) . . ?
C101 C100 C42 121.5(5) . . ?
C101 C100 C105 117.1(5) . . ?
C24 C1 C30 118.6(5) 2_656 . ?
C2 C1 C24 122.8(5) . 2_656 ?
C2 C1 C30 118.6(5) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(5) . . ?
C26 C25 H25 119.4 . . ?
C28 C29 Br2 118.1(4) . . ?
C18 C29 Br2 122.5(4) . . ?
C18 C29 C28 119.4(5) . . ?
C30 C35 H35 119.9 . . ?
C30 C35 C34 120.3(5) . . ?
C34 C35 H35 119.9 . . ?
C35 C30 C1 120.6(5) . . ?
C35 C30 C31 118.6(5) . . ?
C31 C30 C1 120.7(5) . . ?
C18 C19 C11 120.1(5) . . ?
C18 C19 C20 119.5(5) . . ?
C20 C19 C11 120.4(5) . . ?
C27 C26 Br1 118.4(4) . . ?
C25 C26 Br1 122.4(4) . . ?
C25 C26 C27 119.0(5) . . ?
C82 C81 C42 119.2(5) . . ?
C80 C81 C42 121.0(5) . . ?
C80 C81 C82 119.7(5) . . ?
C111 C110 H110 119.6 . . ?
C111 C110 C109 120.8(5) . . ?
C109 C110 H110 119.6 . . ?
C81 C80 H80 120.6 . . ?
C79 C80 C81 118.8(5) . . ?
C79 C80 H80 120.6 . . ?
C110 C109 H109 120.5 . . ?
C108 C109 C110 119.0(5) . . ?
C108 C109 H109 120.5 . . ?
C95 C94 C52 122.4(5) . . ?
C95 C94 C99 117.6(5) . . ?
C99 C94 C52 120.0(5) . . ?
C10 C9 H9A 125.6 . . ?
C8 C9 C10 108.8(5) . . ?
C8 C9 H9A 125.6 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.3(5) . . ?
C15 C14 H14 119.4 . . ?
C43 C44 H44 126.3 . . ?
C45 C44 H44 126.3 . . ?
C45 C44 C43 107.4(5) . . ?
N7 C69 C68 108.0(5) . . ?
N7 C69 C70 123.2(5) . . ?
C70 C69 C68 128.8(5) . . ?
C106 C65 C63 118.1(5) . . ?
C66 C65 C106 124.8(5) . . ?
C66 C65 C63 116.9(5) . . ?
F6 C119 C118 120.2(5) . . ?
F6 C119 C120 118.2(5) . . ?
C120 C119 C118 121.6(5) . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.0(5) . . ?
C34 C33 H33 120.5 . . ?
C107 C108 H108 119.8 . . ?
C109 C108 C107 120.4(5) . . ?
C109 C108 H108 119.8 . . ?
C32 C31 C30 120.8(5) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C50 C49 H49 126.0 . . ?
C50 C49 C48 108.1(5) . . ?
C48 C49 H49 126.0 . . ?
C85 C86 Br4 118.1(4) . . ?
C87 C86 Br4 122.0(4) . . ?
C87 C86 C85 119.8(5) . . ?
C80 C79 C78 133.7(5) . . ?
C80 C79 C84 120.0(5) . . ?
C84 C79 C78 106.3(4) . . ?
C5 C6 C36 118.6(5) . . ?
C7 C6 C5 122.1(5) . . ?
C7 C6 C36 119.3(5) . . ?
C105 C104 H104 120.0 . . ?
C105 C104 C103 119.9(6) . . ?
C103 C104 H104 120.0 . . ?
N9 C84 C79 110.1(5) . . ?
N9 C84 C83 128.2(5) . . ?
C83 C84 C79 121.5(5) . . ?
N5 C48 C49 106.4(4) . . ?
N5 C48 C47 124.1(5) . . ?
C47 C48 C49 129.4(5) . . ?
F10 C123 C118 120.1(5) . . ?
F10 C123 C122 116.3(5) . . ?
C122 C123 C118 123.6(5) . . ?
C78 C77 H77 120.4 . . ?
C78 C77 C76 119.3(5) . . ?
C76 C77 H77 120.4 . . ?
N1 C7 C8 106.1(4) . . ?
N1 C7 C6 125.3(5) . . ?
C6 C7 C8 128.5(5) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 C35 120.7(5) . . ?
C33 C34 H34 119.6 . . ?
C41 C36 C6 123.0(5) . . ?
C41 C36 C37 114.0(5) . . ?
C37 C36 C6 123.0(5) . . ?
C56 C55 Br5 120.2(4) . . ?
C54 C55 Br5 121.1(4) . . ?
C54 C55 C56 118.5(5) . . ?
C48 C47 C118 119.7(5) . . ?
C48 C47 C46 122.5(5) . . ?
C46 C47 C118 117.8(4) . . ?
N4 C43 C44 109.5(5) . . ?
C42 C43 N4 125.8(5) . . ?
C42 C43 C44 124.5(5) . . ?
N4 C46 C47 123.3(5) . . ?
N4 C46 C45 111.5(5) . . ?
C47 C46 C45 125.2(5) . . ?
F9 C122 C123 121.4(5) . . ?
F9 C122 C121 119.6(5) . . ?
C123 C122 C121 119.0(5) . . ?
C82 C83 Br3 121.8(4) . . ?
C82 C83 C84 118.5(5) . . ?
C84 C83 Br3 119.6(4) . . ?
C44 C45 C46 105.9(5) . . ?
C44 C45 H45 127.0 . . ?
C46 C45 H45 127.0 . . ?
C77 C76 C87 119.7(5) . . ?
C77 C76 C75 122.8(5) . . ?
C87 C76 C75 117.5(5) . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.1(6) . . ?
C96 C95 H95 120.0 . . ?
C100 C101 H101 119.6 . . ?
C102 C101 C100 120.7(6) . . ?
C102 C101 H101 119.6 . . ?
N8 C71 C70 122.5(5) . . ?
N8 C71 C72 110.2(5) . . ?
C70 C71 C72 127.2(5) . . ?
F7 C120 C119 119.2(5) . . ?
F7 C120 C121 119.5(5) . . ?
C121 C120 C119 121.3(5) . . ?
F8 C121 C122 119.8(5) . . ?
F8 C121 C120 121.3(6) . . ?
C120 C121 C122 118.8(5) . . ?
C69 C68 H68 126.4 . . ?
C67 C68 C69 107.1(5) . . ?
C67 C68 H68 126.4 . . ?
C66 C67 H67 125.2 . . ?
C68 C67 C66 109.6(5) . . ?
C68 C67 H67 125.2 . . ?
C86 C87 C76 121.3(5) . . ?
C86 C87 H87 119.4 . . ?
C76 C87 H87 119.4 . . ?
C99 C98 H98 120.5 . . ?
C99 C98 C97 118.9(6) . . ?
C97 C98 H98 120.5 . . ?
N8 C74 C73 107.7(5) . . ?
C75 C74 N8 125.3(5) . . ?
C75 C74 C73 127.0(5) . . ?
C94 C99 H99 118.8 . . ?
C98 C99 C94 122.4(6) . . ?
C98 C99 H99 118.8 . . ?
C76 C75 C88 116.5(5) . . ?
C74 C75 C76 126.5(5) . . ?
C74 C75 C88 116.8(5) . . ?
C69 C70 C71 121.1(5) . . ?
C69 C70 C112 119.9(5) . . ?
C71 C70 C112 119.0(5) . . ?
C98 C97 H97 120.2 . . ?
C96 C97 C98 119.6(5) . . ?
C96 C97 H97 120.2 . . ?
F1 C41 C36 118.7(5) . . ?
F1 C41 C40 118.2(6) . . ?
C40 C41 C36 123.1(6) . . ?
C101 C102 H102 119.2 . . ?
C101 C102 C103 121.5(6) . . ?
C103 C102 H102 119.2 . . ?
C95 C96 H96 119.4 . . ?
C97 C96 C95 121.3(6) . . ?
C97 C96 H96 119.4 . . ?
C113 C112 C70 122.4(6) . . ?
C113 C112 C117 115.1(6) . . ?
C117 C112 C70 122.4(6) . . ?
F15 C113 C112 120.5(6) . . ?
F15 C113 C114 117.1(7) . . ?
C114 C113 C112 122.3(7) . . ?
C93 C88 C75 120.3(6) . . ?
C89 C88 C75 120.2(7) . . ?
C89 C88 C93 119.4(7) . . ?
C74 C73 H73 125.8 . . ?
C72 C73 C74 108.3(5) . . ?
C72 C73 H73 125.8 . . ?
C104 C103 C102 118.7(6) . . ?
C104 C103 H103 120.7 . . ?
C102 C103 H103 120.7 . . ?
F5 C37 C36 118.6(5) . . ?
F5 C37 C38 117.3(6) . . ?
C38 C37 C36 124.1(6) . . ?
C71 C72 H72 127.1 . . ?
C73 C72 C71 105.9(5) . . ?
C73 C72 H72 127.1 . . ?
F2 C40 C41 118.5(7) . . ?
C39 C40 F2 120.6(7) . . ?
C39 C40 C41 120.9(7) . . ?
F14 C114 C113 119.9(8) . . ?
F14 C114 C115 120.1(7) . . ?
C113 C114 C115 119.9(8) . . ?
C88 C93 H93 118.9 . . ?
C92 C93 C88 122.2(8) . . ?
C92 C93 H93 118.9 . . ?
F3 C39 C40 120.4(8) . . ?
F3 C39 C38 120.3(8) . . ?
C40 C39 C38 119.3(7) . . ?
F11 C117 C112 118.6(6) . . ?
F11 C117 C116 117.9(8) . . ?
C116 C117 C112 123.5(9) . . ?
F4 C38 C37 120.6(8) . . ?
F4 C38 C39 120.8(7) . . ?
C37 C38 C39 118.6(7) . . ?
C93 C92 H92 121.2 . . ?
C91 C92 C93 117.6(9) . . ?
C91 C92 H92 121.2 . . ?
C88 C89 H89 120.8 . . ?
C88 C89 C90 118.3(10) . . ?
C90 C89 H89 120.8 . . ?
F13 C115 C114 119.6(9) . . ?
F13 C115 C116 121.4(10) . . ?
C116 C115 C114 119.0(8) . . ?
C92 C91 H91 119.1 . . ?
C90 C91 C92 121.8(8) . . ?
C90 C91 H91 119.1 . . ?
C89 C90 H90 119.7 . . ?
C91 C90 C89 120.5(9) . . ?
C91 C90 H90 119.7 . . ?
F12 C116 C117 120.2(10) . . ?
F12 C116 C115 119.7(9) . . ?
C115 C116 C117 120.1(9) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.001 0.002 9580 2952 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.698
_oxdiff_exptl_absorpt_empirical_full_min 0.488
####################################################################### 
# 
# 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_exp_1754_sq
_database_code_depnum_ccdc_archive 'CCDC 2143843'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2022-01-23 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_audit_creation_date             2022-01-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H44 F10 N6'
_chemical_formula_sum            'C82 H44 F10 N6'
_chemical_formula_weight         1303.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 H5'
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.3154(7)
_cell_length_b                   11.2554(5)
_cell_length_c                   40.1263(17)
_cell_angle_alpha                90
_cell_angle_beta                 101.158(4)
_cell_angle_gamma                90
_cell_volume                     7672.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4913
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      71.3830
_cell_measurement_theta_min      3.7310
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            28118
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         2.245
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -35.00   1.00    7.50    --  -34.73 -57.00-180.00   66
  2  ω      7.00  74.00   1.00    7.50    --   34.73 -99.00 -90.00   67
  3  ω     66.00  92.00   1.00    7.50    --   34.73  57.00-180.00   26
  4  ω     57.00  83.00   1.00    7.50    --   34.73  57.00-150.00   26
  5  ω      1.00  72.00   1.00    7.50    --   34.73 -99.00  30.00   71
  6  ω     11.00  76.00   1.00    7.50    --   34.73-103.00 140.00   65
  7  ω     88.00 117.00   1.00   30.00    --  105.25  61.00 -90.00   29
  8  ω     88.00 172.00   1.00   30.00    --  105.25  45.00 150.00   84
  9  ω     43.00  82.00   1.00   30.00    --  105.25 -94.00   0.00   39
 10  ω     72.00 110.00   1.00   30.00    --  105.25-111.00   0.00   38
 11  ω     38.00  63.00   1.00   30.00    --  105.25 -94.00 120.00   25
 12  ω     35.00  60.00   1.00   30.00    --  105.25-111.00   0.00   25
 13  ω     44.00 120.00   1.00   30.00    --  105.25 -45.00 -30.00   76
 14  ω    136.00 165.00   1.00   30.00    --  105.25  61.00 -90.00   29
 15  ω    100.00 162.00   1.00   30.00    --  105.25 111.00 -30.00   62
 16  ω    102.00 175.00   1.00   30.00    --  105.25 111.00  60.00   73
 17  ω     88.00 116.00   1.00   30.00    --  105.25  45.00 120.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0462560000
_diffrn_orient_matrix_UB_12      0.0056000000
_diffrn_orient_matrix_UB_13      -0.0368486000
_diffrn_orient_matrix_UB_21      0.0546408000
_diffrn_orient_matrix_UB_22      0.0998957000
_diffrn_orient_matrix_UB_23      -0.0078471000
_diffrn_orient_matrix_UB_31      0.0556336000
_diffrn_orient_matrix_UB_32      -0.0934098000
_diffrn_orient_matrix_UB_33      -0.0105996000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9304
_reflns_number_total             13576
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.075
_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     883
_refine_ls_number_reflns         13576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0748
_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)+(0.0848P)²+6.8735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.2054
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N1(H1), N4(H4), N5(H5), C70(H70), C24(H24), C29(H29), C69(H69),
 C80(H80), C28(H28), C27(H27), C20(H20), C10(H10), C68(H68), C63(H63), C21(H21),
  C14(H14), C39(H39), C36(H36), C37(H37), C33(H33), C18(H18), C62(H62),
 C81(H81), C9(H9), C17(H17), C40(H40), C51(H51), C61(H61), C35(H35), C16(H16),
 C50(H50), C15(H15), C34(H34), C59(H59), C54(H54), C57(H57), C56(H56), C78(H78),
  C74(H74), C58(H58), C76(H76), C75(H75), C77(H77)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F5 F 0.45615(15) 0.7558(2) 0.38353(6) 0.0372(6) Uani 1 1 d . . . . .
F1 F 0.41518(16) 0.3798(2) 0.42922(7) 0.0409(6) Uani 1 1 d . . . . .
F6 F 0.44968(16) 0.5161(3) 0.09735(7) 0.0423(6) Uani 1 1 d . . . . .
F4 F 0.57702(16) 0.7945(3) 0.43563(7) 0.0430(6) Uani 1 1 d . . . . .
F10 F 0.27337(16) 0.7203(3) 0.01215(7) 0.0445(7) Uani 1 1 d . . . . .
F3 F 0.61598(16) 0.6271(3) 0.48487(7) 0.0500(7) Uani 1 1 d . . . . .
F9 F 0.38647(18) 0.7372(3) -0.02506(7) 0.0496(7) Uani 1 1 d . . . . .
F2 F 0.53603(19) 0.4195(3) 0.48079(7) 0.0509(7) Uani 1 1 d . . . . .
F8 F 0.53165(18) 0.6467(3) -0.00120(8) 0.0518(8) Uani 1 1 d . . . . .
F7 F 0.56222(18) 0.5349(3) 0.05983(8) 0.0586(8) Uani 1 1 d . . . . .
N3 N -0.02388(17) 0.5250(3) 0.20786(8) 0.0198(6) Uani 1 1 d . . . . .
H3 H -0.066476 0.501081 0.194868 0.024 Uiso 1 1 calc R . . . .
N1 N 0.22518(17) 0.5150(3) 0.35433(8) 0.0195(6) Uani 1 1 d . . . . .
H1 H 0.228060 0.503401 0.333417 0.023 Uiso 1 1 calc R . . . .
N2 N 0.33408(18) 0.4790(3) 0.31589(8) 0.0225(6) Uani 1 1 d . . . . .
N4 N 0.03576(18) 0.2622(3) 0.20793(8) 0.0224(6) Uani 1 1 d . . . . .
H4 H -0.000966 0.232193 0.216983 0.027 Uiso 1 1 calc R . . . .
N5 N 0.25701(19) 0.6623(3) 0.13036(8) 0.0252(7) Uani 1 1 d . . . . .
H5 H 0.218985 0.612551 0.129524 0.030 Uiso 1 1 calc R . . . .
N6 N 0.1767(2) 0.4968(3) 0.08383(8) 0.0277(7) Uani 1 1 d . . . . .
C23 C 0.06817(19) 0.5634(3) 0.25549(9) 0.0189(7) Uani 1 1 d . . . . .
C26 C 0.0352(2) 0.5904(3) 0.19749(10) 0.0205(7) Uani 1 1 d . . . . .
C70 C 0.2302(2) 0.3748(3) 0.21251(9) 0.0221(8) Uani 1 1 d . . . . .
H70 H 0.259019 0.403544 0.196935 0.027 Uiso 1 1 calc R . . . .
C38 C 0.2781(2) 0.7476(3) 0.15600(10) 0.0213(7) Uani 1 1 d . . . . .
C22 C -0.0035(2) 0.5048(3) 0.24204(9) 0.0203(7) Uani 1 1 d . . . . .
C24 C 0.0981(2) 0.5574(3) 0.29024(9) 0.0205(7) Uani 1 1 d . . . . .
H24 H 0.144032 0.598138 0.299470 0.025 Uiso 1 1 calc R . . . .
C29 C 0.1617(2) 0.6766(3) 0.22127(9) 0.0203(7) Uani 1 1 d . . . . .
H29 H 0.200599 0.696183 0.239870 0.024 Uiso 1 1 calc R . . . .
C25 C 0.0940(2) 0.6166(3) 0.22629(9) 0.0180(7) Uani 1 1 d . . . . .
C69 C 0.2189(2) 0.3262(3) 0.27003(9) 0.0201(7) Uani 1 1 d . . . . .
H69 H 0.241379 0.322999 0.293016 0.024 Uiso 1 1 calc R . . . .
C80 C 0.4656(2) 0.5186(3) 0.33563(10) 0.0233(8) Uani 1 1 d . . . . .
H80 H 0.511854 0.538126 0.350624 0.028 Uiso 1 1 calc R . . . .
C71 C 0.2639(2) 0.3723(3) 0.24740(9) 0.0216(7) Uani 1 1 d . . . . .
C30 C 0.1712(2) 0.7075(3) 0.18864(9) 0.0206(7) Uani 1 1 d . . . . .
C12 C 0.0817(2) 0.4881(3) 0.34897(9) 0.0204(7) Uani 1 1 d . . . . .
C60 C 0.0514(2) 0.3432(3) 0.10820(10) 0.0255(8) Uani 1 1 d . . . . .
C79 C 0.3867(2) 0.5138(3) 0.34312(10) 0.0210(7) Uani 1 1 d . . . . .
C28 C 0.1092(2) 0.6805(3) 0.16074(9) 0.0194(7) Uani 1 1 d . . . . .
H28 H 0.114606 0.702827 0.138995 0.023 Uiso 1 1 calc R . . . .
C7 C 0.3658(2) 0.5420(3) 0.37505(9) 0.0205(7) Uani 1 1 d . . . . .
C31 C 0.2434(2) 0.7668(3) 0.18308(9) 0.0205(7) Uani 1 1 d . . . . .
C65 C 0.1022(2) 0.3317(3) 0.16851(10) 0.0240(8) Uani 1 1 d . . . . .
C27 C 0.0421(2) 0.6230(3) 0.16481(9) 0.0207(7) Uani 1 1 d . . . . .
H27 H 0.002353 0.606209 0.146273 0.025 Uiso 1 1 calc R . . . .
C32 C 0.2770(2) 0.8596(3) 0.20832(9) 0.0213(7) Uani 1 1 d . . . . .
C8 C 0.2878(2) 0.5395(3) 0.37949(9) 0.0207(7) Uani 1 1 d . . . . .
C73 C 0.3928(2) 0.4227(3) 0.23133(9) 0.0227(8) Uani 1 1 d . . . . .
C19 C 0.0589(2) 0.4898(3) 0.31147(9) 0.0204(7) Uani 1 1 d . . . . .
C20 C -0.0088(2) 0.4246(3) 0.29619(9) 0.0220(7) Uani 1 1 d . . . . .
H20 H -0.032040 0.374051 0.309734 0.026 Uiso 1 1 calc R . . . .
C11 C 0.1556(2) 0.5112(3) 0.36696(9) 0.0213(7) Uani 1 1 d . . . . .
C10 C 0.1785(2) 0.5418(3) 0.40284(9) 0.0230(8) Uani 1 1 d . . . . .
H10 H 0.144742 0.547823 0.418168 0.028 Uiso 1 1 calc R . . . .
C13 C 0.0188(2) 0.4594(3) 0.36850(9) 0.0242(8) Uani 1 1 d . . . . .
C68 C 0.1423(2) 0.2853(3) 0.25961(9) 0.0205(7) Uani 1 1 d . . . . .
H68 H 0.113970 0.254840 0.275147 0.025 Uiso 1 1 calc R . . . .
C64 C 0.0292(2) 0.2883(3) 0.17365(10) 0.0237(8) Uani 1 1 d . . . . .
C63 C -0.0345(2) 0.2778(3) 0.14684(10) 0.0257(8) Uani 1 1 d . . . . .
H63 H -0.083681 0.253969 0.150393 0.031 Uiso 1 1 calc R . . . .
C21 C -0.0417(2) 0.4329(3) 0.26219(10) 0.0215(7) Uani 1 1 d . . . . .
H21 H -0.087533 0.392110 0.252964 0.026 Uiso 1 1 calc R . . . .
C14 C 0.0334(2) 0.3761(4) 0.39544(9) 0.0253(8) Uani 1 1 d . . . . .
H14 H 0.082740 0.340723 0.401100 0.030 Uiso 1 1 calc R . . . .
C1 C 0.4305(2) 0.5672(3) 0.40439(9) 0.0227(8) Uani 1 1 d . . . . .
C41 C 0.3045(2) 0.6683(4) 0.10687(10) 0.0247(8) Uani 1 1 d . . . . .
C67 C 0.1095(2) 0.2913(3) 0.22512(10) 0.0219(7) Uani 1 1 d . . . . .
C72 C 0.3443(2) 0.4188(3) 0.25801(10) 0.0217(7) Uani 1 1 d . . . . .
C53 C 0.0638(2) 0.3574(4) 0.07333(10) 0.0269(8) Uani 1 1 d . . . . .
C39 C 0.3444(2) 0.8087(3) 0.14698(10) 0.0247(8) Uani 1 1 d . . . . .
H39 H 0.371515 0.871000 0.159235 0.030 Uiso 1 1 calc R . . . .
C82 C 0.3759(2) 0.4614(3) 0.28998(10) 0.0229(8) Uani 1 1 d . . . . .
C52 C 0.1232(2) 0.4197(4) 0.06351(10) 0.0270(8) Uani 1 1 d . . . . .
C36 C 0.3844(2) 0.9541(4) 0.24684(10) 0.0272(8) Uani 1 1 d . . . . .
H36 H 0.437582 0.956101 0.256811 0.033 Uiso 1 1 calc R . . . .
C37 C 0.3559(2) 0.8640(3) 0.22379(10) 0.0243(8) Uani 1 1 d . . . . .
H37 H 0.390207 0.806104 0.218748 0.029 Uiso 1 1 calc R . . . .
C66 C 0.1541(2) 0.3344(3) 0.20152(9) 0.0218(7) Uani 1 1 d . . . . .
C49 C 0.2310(2) 0.5249(4) 0.06553(10) 0.0279(8) Uani 1 1 d . . . . .
C33 C 0.2268(2) 0.9471(4) 0.21677(10) 0.0248(8) Uani 1 1 d . . . . .
H33 H 0.173625 0.944940 0.206891 0.030 Uiso 1 1 calc R . . . .
C18 C -0.0563(2) 0.5084(4) 0.36036(10) 0.0249(8) Uani 1 1 d . . . . .
H18 H -0.067822 0.562877 0.342674 0.030 Uiso 1 1 calc R . . . .
C55 C 0.0095(2) 0.2886(4) 0.04679(10) 0.0244(8) Uani 1 1 d . . . . .
C62 C -0.0221(2) 0.3040(4) 0.11484(10) 0.0253(8) Uani 1 1 d . . . . .
H62 H -0.063938 0.295562 0.096595 0.030 Uiso 1 1 calc R . . . .
C81 C 0.4583(2) 0.4889(4) 0.30259(10) 0.0263(8) Uani 1 1 d . . . . .
H81 H 0.498488 0.486522 0.290215 0.032 Uiso 1 1 calc R . . . .
C9 C 0.2573(2) 0.5598(3) 0.41005(10) 0.0246(8) Uani 1 1 d . . . . .
H9 H 0.286691 0.581602 0.431072 0.030 Uiso 1 1 calc R . . . .
C17 C -0.1145(2) 0.4769(4) 0.37832(11) 0.0328(9) Uani 1 1 d . . . . .
H17 H -0.164425 0.510102 0.372440 0.039 Uiso 1 1 calc R . . . .
C40 C 0.3616(2) 0.7625(4) 0.11823(10) 0.0258(8) Uani 1 1 d . . . . .
H40 H 0.402290 0.786231 0.107621 0.031 Uiso 1 1 calc R . . . .
C6 C 0.4731(2) 0.6713(4) 0.40754(10) 0.0255(8) Uani 1 1 d . . . . .
C51 C 0.1480(3) 0.4048(4) 0.03087(10) 0.0296(9) Uani 1 1 d . . . . .
H51 H 0.121846 0.361094 0.012446 0.036 Uiso 1 1 calc R . . . .
C42 C 0.2955(2) 0.6044(4) 0.07667(10) 0.0286(9) Uani 1 1 d . . . . .
C61 C 0.1138(2) 0.3592(3) 0.13609(10) 0.0273(8) Uani 1 1 d . . . . .
H61 H 0.162213 0.387728 0.132833 0.033 Uiso 1 1 calc R . . . .
C35 C 0.3344(2) 1.0403(4) 0.25493(10) 0.0284(9) Uani 1 1 d . . . . .
H35 H 0.353433 1.099772 0.270442 0.034 Uiso 1 1 calc R . . . .
C43 C 0.3574(2) 0.6170(4) 0.05623(10) 0.0277(8) Uani 1 1 d . . . . .
C48 C 0.4325(3) 0.5721(4) 0.06709(10) 0.0307(9) Uani 1 1 d . . . . .
C16 C -0.0983(3) 0.3964(4) 0.40494(10) 0.0343(10) Uani 1 1 d . . . . .
H16 H -0.137123 0.376112 0.417021 0.041 Uiso 1 1 calc R . . . .
C50 C 0.2151(3) 0.4654(4) 0.03226(11) 0.0318(9) Uani 1 1 d . . . . .
H50 H 0.245563 0.469057 0.015566 0.038 Uiso 1 1 calc R . . . .
C15 C -0.0240(3) 0.3464(4) 0.41342(10) 0.0324(9) Uani 1 1 d . . . . .
H15 H -0.012793 0.292705 0.431310 0.039 Uiso 1 1 calc R . . . .
C5 C 0.5352(2) 0.6939(4) 0.43395(11) 0.0308(9) Uani 1 1 d . . . . .
C2 C 0.4538(2) 0.4847(4) 0.43000(10) 0.0283(8) Uani 1 1 d . . . . .
C34 C 0.2545(2) 1.0370(4) 0.23950(10) 0.0296(9) Uani 1 1 d . . . . .
H34 H 0.220293 1.095037 0.244516 0.036 Uiso 1 1 calc R . . . .
C59 C -0.0458(3) 0.0990(4) 0.02540(11) 0.0331(9) Uani 1 1 d . . . . .
H59 H -0.049089 0.016981 0.027627 0.040 Uiso 1 1 calc R . . . .
C54 C 0.0030(2) 0.1651(4) 0.05023(10) 0.0286(8) Uani 1 1 d . . . . .
H54 H 0.031547 0.127177 0.069274 0.034 Uiso 1 1 calc R . . . .
C57 C -0.0841(3) 0.2771(4) -0.00648(10) 0.0343(10) Uani 1 1 d . . . . .
H57 H -0.113378 0.314646 -0.025435 0.041 Uiso 1 1 calc R . . . .
C44 C 0.3440(3) 0.6728(4) 0.02450(11) 0.0334(9) Uani 1 1 d . . . . .
C56 C -0.0347(2) 0.3430(4) 0.01813(10) 0.0313(9) Uani 1 1 d . . . . .
H56 H -0.031137 0.424796 0.015436 0.038 Uiso 1 1 calc R . . . .
C3 C 0.5152(3) 0.5038(4) 0.45659(11) 0.0349(10) Uani 1 1 d . . . . .
C45 C 0.4011(3) 0.6830(4) 0.00546(11) 0.0361(10) Uani 1 1 d . . . . .
C4 C 0.5564(3) 0.6079(4) 0.45904(11) 0.0352(10) Uani 1 1 d . . . . .
C78 C 0.4077(2) 0.5320(4) 0.21712(12) 0.0355(10) Uani 1 1 d . . . . .
H78 H 0.391130 0.601703 0.226004 0.043 Uiso 1 1 calc R . . . .
C47 C 0.4912(3) 0.5812(4) 0.04873(12) 0.0382(10) Uani 1 1 d . . . . .
C74 C 0.4203(3) 0.3200(4) 0.21788(12) 0.0372(10) Uani 1 1 d . . . . .
H74 H 0.410629 0.246135 0.226599 0.045 Uiso 1 1 calc R . . . .
C46 C 0.4749(3) 0.6365(4) 0.01695(12) 0.0390(11) Uani 1 1 d . . . . .
C58 C -0.0897(3) 0.1560(4) -0.00275(11) 0.0384(10) Uani 1 1 d . . . . .
H58 H -0.122976 0.111990 -0.019179 0.046 Uiso 1 1 calc R . . . .
C76 C 0.4737(3) 0.4353(5) 0.17705(11) 0.0390(11) Uani 1 1 d . . . . .
H76 H 0.499416 0.439054 0.158775 0.047 Uiso 1 1 calc R . . . .
C75 C 0.4617(3) 0.3273(5) 0.19172(13) 0.0424(11) Uani 1 1 d . . . . .
H75 H 0.481796 0.258367 0.183852 0.051 Uiso 1 1 calc R . . . .
C77 C 0.4466(3) 0.5381(5) 0.19011(13) 0.0430(12) Uani 1 1 d . . . . .
H77 H 0.454591 0.611403 0.180658 0.052 Uiso 1 1 calc R . . . .


_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
F5 C6 1.345(5) . ?
F1 C2 1.354(5) . ?
F6 C48 1.349(5) . ?
F4 C5 1.339(5) . ?
F10 C44 1.339(5) . ?
F3 C4 1.331(5) . ?
F9 C45 1.347(5) . ?
F2 C3 1.356(5) . ?
F8 C46 1.337(5) . ?
F7 C47 1.330(6) . ?
N3 H3 0.8600 . ?
N3 C26 1.387(5) . ?
N3 C22 1.368(5) . ?
N1 H1 0.8600 . ?
N1 C8 1.359(5) . ?
N1 C11 1.395(5) . ?
N2 C79 1.338(5) . ?
N2 C82 1.391(5) . ?
N4 H4 0.8600 . ?
N4 C64 1.389(5) . ?
N4 C67 1.368(5) . ?
N5 H5 0.8600 . ?
N5 C38 1.403(5) . ?
N5 C41 1.367(5) . ?
N6 C52 1.409(5) . ?
N6 C49 1.338(5) . ?
C23 C22 1.417(5) . ?
C23 C24 1.392(5) . ?
C23 C25 1.461(5) . ?
C26 C25 1.416(5) . ?
C26 C27 1.389(5) . ?
C70 H70 0.9300 . ?
C70 C71 1.409(5) . ?
C70 C66 1.382(5) . ?
C38 C31 1.357(5) . ?
C38 C39 1.443(5) . ?
C22 C21 1.397(5) . ?
C24 H24 0.9300 . ?
C24 C19 1.410(5) . ?
C29 H29 0.9300 . ?
C29 C25 1.400(5) . ?
C29 C30 1.395(5) . ?
C69 H69 0.9300 . ?
C69 C71 1.405(5) . ?
C69 C68 1.390(5) . ?
C80 H80 0.9300 . ?
C80 C79 1.456(5) . ?
C80 C81 1.349(5) . ?
C71 C72 1.471(5) . ?
C30 C28 1.426(5) . ?
C30 C31 1.472(5) . ?
C12 C19 1.480(5) . ?
C12 C11 1.368(5) . ?
C12 C13 1.494(5) . ?
C60 C53 1.465(5) . ?
C60 C62 1.419(5) . ?
C60 C61 1.409(6) . ?
C79 C7 1.433(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.367(5) . ?
C7 C8 1.396(5) . ?
C7 C1 1.487(5) . ?
C31 C32 1.492(5) . ?
C65 C64 1.408(5) . ?
C65 C66 1.450(5) . ?
C65 C61 1.389(6) . ?
C27 H27 0.9300 . ?
C32 C37 1.387(5) . ?
C32 C33 1.398(5) . ?
C8 C9 1.444(5) . ?
C73 C72 1.483(5) . ?
C73 C78 1.400(6) . ?
C73 C74 1.397(6) . ?
C19 C20 1.419(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(5) . ?
C11 C10 1.459(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.353(5) . ?
C13 C14 1.416(6) . ?
C13 C18 1.392(6) . ?
C68 H68 0.9300 . ?
C68 C67 1.393(5) . ?
C64 C63 1.388(6) . ?
C63 H63 0.9300 . ?
C63 C62 1.374(6) . ?
C21 H21 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.377(6) . ?
C1 C6 1.377(6) . ?
C1 C2 1.385(6) . ?
C41 C40 1.462(5) . ?
C41 C42 1.392(6) . ?
C67 C66 1.419(5) . ?
C72 C82 1.379(5) . ?
C53 C52 1.364(6) . ?
C53 C55 1.494(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.350(6) . ?
C82 C81 1.453(5) . ?
C52 C51 1.465(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.398(6) . ?
C36 C35 1.380(6) . ?
C37 H37 0.9300 . ?
C49 C42 1.433(6) . ?
C49 C50 1.471(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.393(6) . ?
C55 C54 1.403(6) . ?
C55 C56 1.394(6) . ?
C62 H62 0.9300 . ?
C81 H81 0.9300 . ?
C9 H9 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.387(7) . ?
C40 H40 0.9300 . ?
C6 C5 1.379(6) . ?
C51 H51 0.9300 . ?
C51 C50 1.339(6) . ?
C42 C43 1.477(5) . ?
C61 H61 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.402(6) . ?
C43 C48 1.385(6) . ?
C43 C44 1.399(6) . ?
C48 C47 1.370(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.385(7) . ?
C50 H50 0.9300 . ?
C15 H15 0.9300 . ?
C5 C4 1.394(7) . ?
C2 C3 1.369(6) . ?
C34 H34 0.9300 . ?
C59 H59 0.9300 . ?
C59 C54 1.391(6) . ?
C59 C58 1.390(6) . ?
C54 H54 0.9300 . ?
C57 H57 0.9300 . ?
C57 C56 1.390(6) . ?
C57 C58 1.377(7) . ?
C44 C45 1.367(6) . ?
C56 H56 0.9300 . ?
C3 C4 1.365(7) . ?
C45 C46 1.375(7) . ?
C78 H78 0.9300 . ?
C78 C77 1.384(6) . ?
C47 C46 1.398(7) . ?
C74 H74 0.9300 . ?
C74 C75 1.384(6) . ?
C58 H58 0.9300 . ?
C76 H76 0.9300 . ?
C76 C75 1.384(7) . ?
C76 C77 1.388(7) . ?
C75 H75 0.9300 . ?
C77 H77 0.9300 . ?

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
C26 N3 H3 125.4 . . ?
C22 N3 H3 125.4 . . ?
C22 N3 C26 109.1(3) . . ?
C8 N1 H1 124.5 . . ?
C8 N1 C11 110.9(3) . . ?
C11 N1 H1 124.5 . . ?
C79 N2 C82 106.4(3) . . ?
C64 N4 H4 125.1 . . ?
C67 N4 H4 125.1 . . ?
C67 N4 C64 109.8(3) . . ?
C38 N5 H5 124.3 . . ?
C41 N5 H5 124.3 . . ?
C41 N5 C38 111.4(3) . . ?
C49 N6 C52 106.4(3) . . ?
C22 C23 C25 105.5(3) . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 C25 135.2(3) . . ?
N3 C26 C25 108.7(3) . . ?
N3 C26 C27 128.8(3) . . ?
C27 C26 C25 122.4(3) . . ?
C71 C70 H70 120.1 . . ?
C66 C70 H70 120.1 . . ?
C66 C70 C71 119.8(3) . . ?
N5 C38 C39 104.4(3) . . ?
C31 C38 N5 127.1(3) . . ?
C31 C38 C39 128.5(4) . . ?
N3 C22 C23 109.9(3) . . ?
N3 C22 C21 128.2(3) . . ?
C21 C22 C23 121.8(3) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C19 120.1(3) . . ?
C19 C24 H24 120.0 . . ?
C25 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C30 C29 C25 120.6(3) . . ?
C26 C25 C23 106.6(3) . . ?
C29 C25 C23 135.1(3) . . ?
C29 C25 C26 118.2(3) . . ?
C71 C69 H69 118.5 . . ?
C68 C69 H69 118.5 . . ?
C68 C69 C71 123.0(3) . . ?
C79 C80 H80 126.9 . . ?
C81 C80 H80 126.9 . . ?
C81 C80 C79 106.3(3) . . ?
C70 C71 C72 117.9(3) . . ?
C69 C71 C70 118.3(3) . . ?
C69 C71 C72 123.8(3) . . ?
C29 C30 C28 118.4(3) . . ?
C29 C30 C31 120.9(3) . . ?
C28 C30 C31 120.7(3) . . ?
C19 C12 C13 117.3(3) . . ?
C11 C12 C19 124.8(3) . . ?
C11 C12 C13 117.9(3) . . ?
C62 C60 C53 121.0(4) . . ?
C61 C60 C53 120.8(4) . . ?
C61 C60 C62 117.9(4) . . ?
N2 C79 C80 111.1(3) . . ?
N2 C79 C7 123.0(3) . . ?
C7 C79 C80 125.9(3) . . ?
C30 C28 H28 118.8 . . ?
C27 C28 C30 122.4(3) . . ?
C27 C28 H28 118.8 . . ?
C79 C7 C1 117.9(3) . . ?
C8 C7 C79 121.8(3) . . ?
C8 C7 C1 120.2(3) . . ?
C38 C31 C30 124.8(3) . . ?
C38 C31 C32 118.7(3) . . ?
C30 C31 C32 116.5(3) . . ?
C64 C65 C66 106.8(3) . . ?
C61 C65 C64 120.8(4) . . ?
C61 C65 C66 132.4(4) . . ?
C26 C27 H27 121.0 . . ?
C28 C27 C26 117.9(3) . . ?
C28 C27 H27 121.0 . . ?
C37 C32 C31 123.3(3) . . ?
C37 C32 C33 118.1(4) . . ?
C33 C32 C31 118.6(3) . . ?
N1 C8 C7 124.2(3) . . ?
N1 C8 C9 107.0(3) . . ?
C7 C8 C9 128.8(3) . . ?
C78 C73 C72 119.6(3) . . ?
C74 C73 C72 122.5(4) . . ?
C74 C73 C78 117.8(4) . . ?
C24 C19 C12 123.8(3) . . ?
C24 C19 C20 118.2(3) . . ?
C20 C19 C12 117.9(3) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 C19 122.8(3) . . ?
C21 C20 H20 118.6 . . ?
N1 C11 C10 105.2(3) . . ?
C12 C11 N1 126.9(3) . . ?
C12 C11 C10 127.8(3) . . ?
C11 C10 H10 125.8 . . ?
C9 C10 C11 108.5(3) . . ?
C9 C10 H10 125.8 . . ?
C14 C13 C12 120.2(3) . . ?
C18 C13 C12 122.2(4) . . ?
C18 C13 C14 117.5(4) . . ?
C69 C68 H68 121.1 . . ?
C69 C68 C67 117.7(3) . . ?
C67 C68 H68 121.1 . . ?
N4 C64 C65 108.3(3) . . ?
C63 C64 N4 130.6(3) . . ?
C63 C64 C65 121.1(4) . . ?
C64 C63 H63 121.3 . . ?
C62 C63 C64 117.5(3) . . ?
C62 C63 H63 121.3 . . ?
C22 C21 H21 121.2 . . ?
C20 C21 C22 117.6(3) . . ?
C20 C21 H21 121.2 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.3(4) . . ?
C15 C14 H14 119.3 . . ?
C6 C1 C7 122.9(4) . . ?
C6 C1 C2 115.3(4) . . ?
C2 C1 C7 121.8(4) . . ?
N5 C41 C40 106.3(3) . . ?
N5 C41 C42 126.5(4) . . ?
C42 C41 C40 127.0(4) . . ?
N4 C67 C68 130.6(3) . . ?
N4 C67 C66 108.8(3) . . ?
C68 C67 C66 120.6(3) . . ?
C71 C72 C73 115.9(3) . . ?
C82 C72 C71 125.1(3) . . ?
C82 C72 C73 118.9(3) . . ?
C60 C53 C55 115.8(3) . . ?
C52 C53 C60 126.2(4) . . ?
C52 C53 C55 117.8(4) . . ?
C38 C39 H39 124.8 . . ?
C40 C39 C38 110.4(3) . . ?
C40 C39 H39 124.8 . . ?
N2 C82 C81 109.1(3) . . ?
C72 C82 N2 125.1(3) . . ?
C72 C82 C81 125.7(3) . . ?
N6 C52 C51 108.3(3) . . ?
C53 C52 N6 126.7(4) . . ?
C53 C52 C51 124.6(4) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.5(4) . . ?
C32 C37 C36 120.9(3) . . ?
C32 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C70 C66 C65 133.0(4) . . ?
C70 C66 C67 120.5(3) . . ?
C67 C66 C65 106.3(3) . . ?
N6 C49 C42 124.4(4) . . ?
N6 C49 C50 111.2(4) . . ?
C42 C49 C50 124.4(4) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.5(4) . . ?
C34 C33 H33 119.3 . . ?
C13 C18 H18 119.5 . . ?
C13 C18 C17 120.9(4) . . ?
C17 C18 H18 119.5 . . ?
C54 C55 C53 119.7(4) . . ?
C56 C55 C53 122.0(4) . . ?
C56 C55 C54 118.3(4) . . ?
C60 C62 H62 118.3 . . ?
C63 C62 C60 123.4(4) . . ?
C63 C62 H62 118.3 . . ?
C80 C81 C82 107.1(3) . . ?
C80 C81 H81 126.5 . . ?
C82 C81 H81 126.5 . . ?
C8 C9 H9 125.9 . . ?
C10 C9 C8 108.3(3) . . ?
C10 C9 H9 125.9 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C41 C40 H40 126.3 . . ?
C39 C40 C41 107.4(3) . . ?
C39 C40 H40 126.3 . . ?
F5 C6 C1 119.8(3) . . ?
F5 C6 C5 116.7(4) . . ?
C1 C6 C5 123.4(4) . . ?
C52 C51 H51 126.1 . . ?
C50 C51 C52 107.9(4) . . ?
C50 C51 H51 126.1 . . ?
C41 C42 C49 122.9(4) . . ?
C41 C42 C43 117.6(4) . . ?
C49 C42 C43 119.5(4) . . ?
C60 C61 H61 120.4 . . ?
C65 C61 C60 119.2(4) . . ?
C65 C61 H61 120.4 . . ?
C36 C35 H35 120.4 . . ?
C36 C35 C34 119.2(4) . . ?
C34 C35 H35 120.4 . . ?
C48 C43 C42 121.9(4) . . ?
C48 C43 C44 115.5(4) . . ?
C44 C43 C42 122.5(4) . . ?
F6 C48 C43 118.9(3) . . ?
F6 C48 C47 117.5(4) . . ?
C47 C48 C43 123.6(4) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.6(4) . . ?
C15 C16 H16 120.2 . . ?
C49 C50 H50 126.9 . . ?
C51 C50 C49 106.2(4) . . ?
C51 C50 H50 126.9 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
F4 C5 C6 121.9(4) . . ?
F4 C5 C4 119.1(4) . . ?
C6 C5 C4 119.0(4) . . ?
F1 C2 C1 119.7(4) . . ?
F1 C2 C3 117.4(4) . . ?
C3 C2 C1 122.9(4) . . ?
C33 C34 C35 119.8(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C54 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C58 C59 C54 119.7(4) . . ?
C55 C54 H54 119.7 . . ?
C59 C54 C55 120.6(4) . . ?
C59 C54 H54 119.7 . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C58 C57 C56 119.9(4) . . ?
F10 C44 C43 119.7(4) . . ?
F10 C44 C45 117.9(4) . . ?
C45 C44 C43 122.4(4) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 121.0(4) . . ?
C57 C56 H56 119.5 . . ?
F2 C3 C2 120.5(4) . . ?
F2 C3 C4 119.1(4) . . ?
C4 C3 C2 120.5(4) . . ?
F9 C45 C44 121.1(4) . . ?
F9 C45 C46 118.4(4) . . ?
C44 C45 C46 120.4(4) . . ?
F3 C4 C5 120.4(4) . . ?
F3 C4 C3 120.7(4) . . ?
C3 C4 C5 118.9(4) . . ?
C73 C78 H78 119.4 . . ?
C77 C78 C73 121.2(4) . . ?
C77 C78 H78 119.4 . . ?
F7 C47 C48 121.7(4) . . ?
F7 C47 C46 119.4(4) . . ?
C48 C47 C46 118.9(4) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 C73 120.6(4) . . ?
C75 C74 H74 119.7 . . ?
F8 C46 C45 121.2(4) . . ?
F8 C46 C47 119.6(5) . . ?
C45 C46 C47 119.1(4) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 C59 120.4(4) . . ?
C57 C58 H58 119.8 . . ?
C75 C76 H76 120.6 . . ?
C75 C76 C77 118.8(4) . . ?
C77 C76 H76 120.6 . . ?
C74 C75 C76 121.1(4) . . ?
C74 C75 H75 119.4 . . ?
C76 C75 H75 119.4 . . ?
C78 C77 C76 120.4(4) . . ?
C78 C77 H77 119.8 . . ?
C76 C77 H77 119.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 N2 0.86 2.11 2.688(4) 124.3 .
N5 H5 N6 0.86 2.25 2.808(5) 122.3 .

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.258 0.348 -0.051 551 163 ' '
2 0.742 -0.348 0.051 551 163 ' '
3 0.258 0.152 0.449 550 163 ' '
4 0.742 -0.152 0.551 552 163 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.963
_oxdiff_exptl_absorpt_empirical_full_min 0.418
####################################################################### 
# 
# 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_exp_1417_sq
_database_code_depnum_ccdc_archive 'CCDC 2143913'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2022-01-23 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_audit_creation_date             2021-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C146 H98 F10 N12'
_chemical_formula_sum            'C146 H98 F10 N12'
_chemical_formula_weight         2210.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 N6 H50 Br2 '
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'
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                   18.2574(4)
_cell_length_b                   21.7852(6)
_cell_length_c                   22.9344(5)
_cell_angle_alpha                69.686(2)
_cell_angle_beta                 89.019(2)
_cell_angle_gamma                66.178(2)
_cell_volume                     7744.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14932
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.2510
_cell_measurement_theta_min      2.7200
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.948
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54157
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.076
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00 104.00   1.00    2.00    --   34.48  38.00 -30.00   83
  2  ω     46.00 101.00   1.00    2.00    --   34.48  57.00  90.00   55
  3  ω     34.00  78.00   1.00    2.00    --   34.48  77.00 120.00   44
  4  ω     17.00  99.00   1.00    2.00    --   34.48  38.00  60.00   82
  5  ω    148.00 174.00   1.00    8.00    --  105.88  45.00 150.00   26
  6  ω     96.00 123.00   1.00    8.00    --  105.88  45.00 150.00   27
  7  ω    100.00 142.00   1.00    8.00    --  105.88  92.00  43.00   42
  8  ω     79.00 173.00   1.00    8.00    --  105.88  77.00-150.00   94
  9  ω     82.00 165.00   1.00    8.00    --  105.88  77.00-180.00   83
 10  ω     55.00 123.00   1.00    8.00    --  105.88 -45.00-180.00   68
 11  ω     91.00 116.00   1.00    8.00    --  105.88-111.00-120.00   25
 12  ω     72.00 102.00   1.00    8.00    --  105.88 -94.00-150.00   30
 13  ω     52.00 134.00   1.00    8.00    --  105.88 -92.00 -69.00   82
 14  ω     58.00  85.00   1.00    2.00    --   34.48-125.00-120.00   27
 15  ω     36.00  88.00   1.00    2.00    --   34.48-125.00   0.00   52
 16  ω     29.00  73.00   1.00    2.00    --   34.48 -99.00  60.00   44
 17  ω     58.00  85.00   1.00    8.00    --  105.88 -94.00 -30.00   27
 18  ω     39.00 123.00   1.00    8.00    --  105.88 -45.00  60.00   84
 19  ω     56.00 124.00   1.00    8.00    --  105.88 -77.00 120.00   68
 20  ω     46.00 116.00   1.00    8.00    --  105.88-111.00  90.00   70
 21  ω     45.00  70.00   1.00    8.00    --  105.88 -94.00 120.00   25
 22  ω     37.00 159.00   1.00    8.00    --  105.88   0.00   0.00  122
 23  ω     37.00 123.00   1.00    8.00    --  105.88 -45.00 -90.00   86
 24  ω     19.00  97.00   1.00    2.00    --   34.48  57.00-120.00   78
 25  ω     19.00  98.00   1.00    2.00    --   34.48  57.00-180.00   79
 26  ω    -17.00   8.00   1.00    2.00    --  -34.48  57.00-150.00   25
 27  ω     13.00  38.00   1.00    2.00    --   34.48 -99.00-120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0519595000
_diffrn_orient_matrix_UB_12      -0.0338398000
_diffrn_orient_matrix_UB_13      0.0647761000
_diffrn_orient_matrix_UB_21      0.0531748000
_diffrn_orient_matrix_UB_22      -0.0670031000
_diffrn_orient_matrix_UB_23      -0.0147192000
_diffrn_orient_matrix_UB_31      0.0562081000
_diffrn_orient_matrix_UB_32      0.0360648000
_diffrn_orient_matrix_UB_33      -0.0287359000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20054
_reflns_number_total             27347
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1525
_refine_ls_number_reflns         27347
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0862
_refine_ls_restrained_S_all      1.091
_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)+(0.0848P)²+14.1841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2352
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 F1, C128, F2, C127, C126, C125, C124, F5, F4, F3, C123
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C128) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(C127)
\\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C124) \\sim Ueq,
Uanis(C123) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F3)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N1(H1), N5(H5), N9(H9), N7(H7), N11(H11), C14(H14), C13(H13),
 C24(H24), C17(H17), C19(H19), C22(H22), C95(H95), C39(H39), C42(H42),
 C146(H146), C8(H8), C47(H47), C61(H61), C136(H136), C9(H9A), C29(H29),
 C72(H72), C97(H97), C34(H34), C3(H3A), C56(H56), C118(H118), C43(H43),
 C58(H58), C142(H142), C79(H79), C48(H48), C122(H122), C77(H77), C145(H145),
 C4(H4), C140(H140), C30(H30), C71(H71), C35(H35), C52(H52), C53(H53),
 C139(H139), C119(H119), C143(H143), C120(H120), C137(H137), C144(H144),
 C121(H121), C138(H138), C66(H66), C112(H112), C67(H67), C104(H104), C116(H116),
  C86(H86), C106(H106), C88(H88), C113(H113), C115(H115), C114(H114)
4.b Idealised Me refined as rotating group:
 C100(H10A,H10B,H10C), C81(H81A,H81B,H81C), C99(H99A,H99B,H99C), C83(H83A,H83B,
 H83C), C101(H10D,H10E,H10F), C82(H82A,H82B,H82C), C109(H10G,H10H,H10I),
 C91(H91A,H91B,H91C), C90(H90A,H90B,H90C), C108(H10J,H10K,H10L), C110(H11A,H11B,
 H11C), C92(H92A,H92B,H92C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.26064(17) 1.14657(14) 0.07893(12) 0.0518(6) Uani 1 1 d . U . . .
F10 F 0.36675(16) 0.73415(14) 0.57261(13) 0.0538(7) Uani 1 1 d . . . . .
F5 F 0.12627(18) 1.05810(15) 0.24199(14) 0.0574(7) Uani 1 1 d . U . . .
F9 F 0.22817(17) 0.81846(17) 0.60008(14) 0.0633(8) Uani 1 1 d . . . . .
N3 N 0.41065(17) 0.59139(15) 0.18728(14) 0.0248(6) Uani 1 1 d . . . . .
H3 H 0.422971 0.554739 0.176493 0.030 Uiso 1 1 calc R . . . .
N2 N 0.33826(17) 0.56236(15) 0.09545(14) 0.0253(6) Uani 1 1 d . . . . .
F2 F 0.2005(2) 1.27284(15) 0.09545(15) 0.0724(9) Uani 1 1 d . U . . .
N1 N 0.46853(18) 0.41348(16) 0.13858(14) 0.0273(6) Uani 1 1 d . . . . .
H1 H 0.453462 0.448757 0.151537 0.033 Uiso 1 1 calc R . . . .
N4 N 0.53972(17) 0.44711(15) 0.23167(14) 0.0269(6) Uani 1 1 d . . . . .
N10 N 0.86832(18) 0.69652(16) 0.15655(14) 0.0296(7) Uani 1 1 d . . . . .
N6 N 0.20756(18) 0.93367(16) 0.12975(15) 0.0302(7) Uani 1 1 d . . . . .
N5 N 0.35634(18) 0.92370(16) 0.15321(15) 0.0316(7) Uani 1 1 d . . . . .
H5 H 0.333106 0.902065 0.140899 0.038 Uiso 1 1 calc R . . . .
F3 F 0.1037(2) 1.29352(16) 0.18375(18) 0.0791(11) Uani 1 1 d . U . . .
N9 N 0.82170(18) 0.72188(17) 0.26929(15) 0.0314(7) Uani 1 1 d . . . . .
H9 H 0.867420 0.702230 0.257362 0.038 Uiso 1 1 calc R . . . .
N7 N 0.53004(19) 0.71611(17) 0.43389(14) 0.0321(7) Uani 1 1 d . . . . .
H7 H 0.577563 0.713901 0.439858 0.038 Uiso 1 1 calc R . . . .
N11 N 1.03961(18) 0.62002(17) 0.21486(14) 0.0309(7) Uani 1 1 d . . . . .
H11 H 0.993832 0.637590 0.227500 0.037 Uiso 1 1 calc R . . . .
N8 N 0.60736(19) 0.77044(18) 0.48437(15) 0.0333(7) Uani 1 1 d . . . . .
N12 N 0.98723(19) 0.64546(17) 0.33028(14) 0.0319(7) Uani 1 1 d . . . . .
F4 F 0.0656(2) 1.1853(2) 0.25627(18) 0.0817(10) Uani 1 1 d . U . . .
F6 F 0.4033(2) 0.94215(17) 0.4529(2) 0.0819(11) Uani 1 1 d . . . . .
F8 F 0.1782(2) 0.9628(2) 0.5584(2) 0.0904(12) Uani 1 1 d . . . . .
C20 C 0.3441(2) 0.70322(18) 0.19017(16) 0.0246(7) Uani 1 1 d . . . . .
C16 C 0.2809(2) 0.67634(18) 0.11426(16) 0.0243(7) Uani 1 1 d . . . . .
C1 C 0.5275(2) 0.54139(19) 0.27199(16) 0.0257(7) Uani 1 1 d . . . . .
C26 C 0.3439(2) 0.65560(18) 0.16141(16) 0.0237(7) Uani 1 1 d . . . . .
C25 C 0.4552(2) 0.59431(18) 0.23334(16) 0.0247(7) Uani 1 1 d . . . . .
C15 C 0.2827(2) 0.62961(18) 0.08099(16) 0.0248(7) Uani 1 1 d . . . . .
C14 C 0.2245(2) 0.65246(19) 0.02635(17) 0.0282(7) Uani 1 1 d . . . . .
H14 H 0.180674 0.697188 0.007913 0.034 Uiso 1 1 calc R . . . .
C13 C 0.2470(2) 0.5961(2) 0.00808(17) 0.0290(8) Uani 1 1 d . . . . .
H13 H 0.221799 0.594148 -0.025741 0.035 Uiso 1 1 calc R . . . .
C11 C 0.3593(2) 0.47184(19) 0.04693(16) 0.0265(7) Uani 1 1 d . . . . .
C12 C 0.3183(2) 0.53849(19) 0.05141(16) 0.0255(7) Uani 1 1 d . . . . .
C21 C 0.4166(2) 0.66381(18) 0.23671(16) 0.0249(7) Uani 1 1 d . . . . .
C10 C 0.4296(2) 0.41337(19) 0.08807(17) 0.0276(7) Uani 1 1 d . . . . .
C24 C 0.5587(2) 0.56108(19) 0.31411(17) 0.0278(7) Uani 1 1 d . . . . .
H24 H 0.606476 0.527077 0.340732 0.033 Uiso 1 1 calc R . . . .
C17 C 0.2179(2) 0.74403(18) 0.10097(17) 0.0266(7) Uani 1 1 d . . . . .
H17 H 0.174710 0.758777 0.070710 0.032 Uiso 1 1 calc R . . . .
C75 C 0.3301(2) 0.45928(19) -0.00653(17) 0.0283(7) Uani 1 1 d . . . . .
C18 C 0.2149(2) 0.79172(18) 0.13015(17) 0.0263(7) Uani 1 1 d . . . . .
C19 C 0.2806(2) 0.77056(19) 0.17509(16) 0.0264(7) Uani 1 1 d . . . . .
H19 H 0.281268 0.801560 0.194345 0.032 Uiso 1 1 calc R . . . .
C23 C 0.5219(2) 0.62935(19) 0.31859(16) 0.0268(7) Uani 1 1 d . . . . .
C44 C 0.9052(2) 0.68061(19) 0.10643(16) 0.0282(7) Uani 1 1 d . . . . .
C2 C 0.5679(2) 0.46992(19) 0.26976(16) 0.0267(7) Uani 1 1 d . . . . .
C73 C 0.5096(2) 0.6836(2) 0.39773(17) 0.0315(8) Uani 1 1 d . . . . .
C22 C 0.4505(2) 0.68117(19) 0.27854(16) 0.0257(7) Uani 1 1 d . . . . .
H22 H 0.425844 0.727117 0.280034 0.031 Uiso 1 1 calc R . . . .
C62 C 0.7466(2) 0.7524(2) 0.23374(17) 0.0295(8) Uani 1 1 d . . . . .
C5 C 0.5962(2) 0.37532(19) 0.24545(17) 0.0288(8) Uani 1 1 d . . . . .
C135 C 0.6474(2) 0.61908(19) 0.37431(17) 0.0298(8) Uani 1 1 d . . . . .
C141 C 0.4781(2) 0.8028(2) 0.12235(17) 0.0302(8) Uani 1 1 d . . . . .
C117 C 0.0617(2) 0.85657(19) 0.10741(18) 0.0287(8) Uani 1 1 d . . . . .
C36 C 0.4398(2) 0.8989(2) 0.16753(18) 0.0304(8) Uani 1 1 d . . . . .
C38 C 0.5837(2) 0.8116(2) 0.18589(18) 0.0313(8) Uani 1 1 d . . . . .
C27 C 0.1415(2) 0.85891(19) 0.11722(17) 0.0278(7) Uani 1 1 d . . . . .
C95 C 1.0371(2) 0.6855(2) -0.06093(17) 0.0315(8) Uani 1 1 d . . . . .
H95 H 1.036165 0.724576 -0.095092 0.038 Uiso 1 1 calc R . . . .
C41 C 0.7892(2) 0.7307(2) 0.13601(17) 0.0303(8) Uani 1 1 d . . . . .
C93 C 1.0136(2) 0.6366(2) 0.04575(17) 0.0290(8) Uani 1 1 d . . . . .
C63 C 0.8113(2) 0.7281(2) 0.32678(18) 0.0333(8) Uani 1 1 d . . . . .
C74 C 0.5586(2) 0.64554(19) 0.36512(16) 0.0287(8) Uani 1 1 d . . . . .
C7 C 0.5347(2) 0.34929(19) 0.16515(18) 0.0290(8) Uani 1 1 d . . . . .
C39 C 0.6455(2) 0.7867(2) 0.15097(18) 0.0319(8) Uani 1 1 d . . . . .
H39 H 0.630677 0.790545 0.110802 0.038 Uiso 1 1 calc R . . . .
C33 C 0.3178(2) 0.98666(19) 0.16164(18) 0.0296(8) Uani 1 1 d . . . . .
C59 C 0.7285(2) 0.7635(2) 0.32969(18) 0.0325(8) Uani 1 1 d . . . . .
C60 C 0.6862(2) 0.7781(2) 0.27010(18) 0.0314(8) Uani 1 1 d . . . . .
C49 C 1.1148(2) 0.5881(2) 0.25096(19) 0.0364(9) Uani 1 1 d . . . . .
C94 C 1.0140(2) 0.6956(2) -0.00583(18) 0.0321(8) Uani 1 1 d . . . . .
C40 C 0.7277(2) 0.7564(2) 0.17353(17) 0.0306(8) Uani 1 1 d . . . . .
C31 C 0.1811(2) 0.99815(19) 0.13699(18) 0.0304(8) Uani 1 1 d . . . . .
C28 C 0.1399(2) 0.92137(19) 0.12008(18) 0.0297(8) Uani 1 1 d . . . . .
C96 C 1.0615(2) 0.6190(2) -0.06674(18) 0.0327(8) Uani 1 1 d . . . . .
C76 C 0.2739(2) 0.4296(2) -0.00004(19) 0.0336(8) Uani 1 1 d . . . . .
C70 C 0.4657(2) 0.7515(2) 0.45828(18) 0.0339(8) Uani 1 1 d . . . . .
C37 C 0.4984(2) 0.8395(2) 0.15941(17) 0.0292(8) Uani 1 1 d . . . . .
C42 C 0.7720(2) 0.7377(2) 0.07167(18) 0.0333(8) Uani 1 1 d . . . . .
H42 H 0.721250 0.759075 0.047884 0.040 Uiso 1 1 calc R . . . .
C45 C 0.9867(2) 0.64666(19) 0.10504(17) 0.0298(8) Uani 1 1 d . . . . .
C146 C 0.5204(2) 0.7289(2) 0.13656(18) 0.0324(8) Uani 1 1 d . . . . .
H146 H 0.561457 0.701524 0.170667 0.039 Uiso 1 1 calc R . . . .
C8 C 0.5371(2) 0.3067(2) 0.13092(18) 0.0316(8) Uani 1 1 d . . . . .
H8 H 0.575692 0.259817 0.139047 0.038 Uiso 1 1 calc R . . . .
C51 C 1.0710(2) 0.6052(2) 0.35074(18) 0.0354(9) Uani 1 1 d . . . . .
C55 C 0.8711(2) 0.7023(2) 0.37857(18) 0.0343(8) Uani 1 1 d . . . . .
C80 C 0.3595(2) 0.4789(2) -0.06380(18) 0.0315(8) Uani 1 1 d . . . . .
C47 C 1.1335(2) 0.5859(2) 0.15458(18) 0.0343(8) Uani 1 1 d . . . . .
H47 H 1.157992 0.577977 0.120391 0.041 Uiso 1 1 calc R . . . .
C61 C 0.6049(2) 0.8069(2) 0.24581(18) 0.0315(8) Uani 1 1 d . . . . .
H61 H 0.564921 0.822910 0.269566 0.038 Uiso 1 1 calc R . . . .
C46 C 1.0499(2) 0.6191(2) 0.15576(17) 0.0323(8) Uani 1 1 d . . . . .
C136 C 0.6922(2) 0.6127(2) 0.32443(18) 0.0317(8) Uani 1 1 d . . . . .
H136 H 0.665020 0.627172 0.284706 0.038 Uiso 1 1 calc R . . . .
C9 C 0.4727(2) 0.3460(2) 0.08300(19) 0.0327(8) Uani 1 1 d . . . . .
H9A H 0.460112 0.330673 0.052969 0.039 Uiso 1 1 calc R . . . .
C98 C 1.0379(2) 0.5692(2) 0.04047(18) 0.0317(8) Uani 1 1 d . . . . .
C32 C 0.2330(2) 1.0260(2) 0.15187(18) 0.0329(8) Uani 1 1 d . . . . .
C29 C 0.0686(2) 0.98438(19) 0.11874(18) 0.0313(8) Uani 1 1 d . . . . .
H29 H 0.015194 0.991445 0.112287 0.038 Uiso 1 1 calc R . . . .
C6 C 0.5945(2) 0.33057(19) 0.21603(18) 0.0308(8) Uani 1 1 d . . . . .
C54 C 0.9563(2) 0.6606(2) 0.37895(18) 0.0341(8) Uani 1 1 d . . . . .
C72 C 0.4254(2) 0.6989(2) 0.40374(18) 0.0351(8) Uani 1 1 d . . . . .
H72 H 0.394480 0.683364 0.385684 0.042 Uiso 1 1 calc R . . . .
C97 C 1.0609(2) 0.5617(2) -0.01534(18) 0.0344(8) Uani 1 1 d . . . . .
H97 H 1.076426 0.516886 -0.018625 0.041 Uiso 1 1 calc R . . . .
C34 C 0.3790(2) 1.0042(2) 0.18356(19) 0.0355(9) Uani 1 1 d . . . . .
H34 H 0.369141 1.044981 0.192765 0.043 Uiso 1 1 calc R . . . .
C3 C 0.6429(2) 0.4132(2) 0.30950(18) 0.0345(9) Uani 1 1 d . . . . .
H3A H 0.673086 0.416724 0.339428 0.041 Uiso 1 1 calc R . . . .
C123 C 0.1975(2) 1.0963(2) 0.16028(19) 0.0359(8) Uani 1 1 d . U . . .
C56 C 0.8427(2) 0.7183(2) 0.43096(19) 0.0365(9) Uani 1 1 d . . . . .
H56 H 0.880130 0.702025 0.466009 0.044 Uiso 1 1 calc R . . . .
C78 C 0.2727(2) 0.4416(2) -0.10923(19) 0.0365(9) Uani 1 1 d . . . . .
C118 C 0.0041(2) 0.9058(2) 0.05481(19) 0.0346(8) Uani 1 1 d . . . . .
H118 H 0.016990 0.938087 0.022521 0.041 Uiso 1 1 calc R . . . .
C43 C 0.8433(2) 0.7075(2) 0.05347(18) 0.0344(8) Uani 1 1 d . . . . .
H43 H 0.851815 0.704245 0.014333 0.041 Uiso 1 1 calc R . . . .
C68 C 0.5401(3) 0.7973(2) 0.50799(19) 0.0376(9) Uani 1 1 d . . . . .
C57 C 0.7611(2) 0.7573(2) 0.43359(19) 0.0349(8) Uani 1 1 d . . . . .
C58 C 0.7028(2) 0.7795(2) 0.38134(19) 0.0357(9) Uani 1 1 d . . . . .
H58 H 0.648008 0.804467 0.382266 0.043 Uiso 1 1 calc R . . . .
C50 C 1.1270(2) 0.5794(2) 0.31551(18) 0.0336(8) Uani 1 1 d . . . . .
C129 C 0.3910(2) 0.8342(2) 0.51214(19) 0.0386(9) Uani 1 1 d . . . . .
C142 C 0.4172(2) 0.8429(2) 0.06982(18) 0.0349(8) Uani 1 1 d . . . . .
H142 H 0.388571 0.892557 0.058558 0.042 Uiso 1 1 calc R . . . .
C79 C 0.3291(2) 0.4707(2) -0.11471(19) 0.0363(9) Uani 1 1 d . . . . .
H79 H 0.346909 0.484953 -0.153244 0.044 Uiso 1 1 calc R . . . .
C48 C 1.1727(2) 0.5672(2) 0.21326(19) 0.0380(9) Uani 1 1 d . . . . .
H48 H 1.228408 0.544501 0.225442 0.046 Uiso 1 1 calc R . . . .
C122 C 0.0427(2) 0.8066(2) 0.1534(2) 0.0364(9) Uani 1 1 d . . . . .
H122 H 0.081718 0.771240 0.187319 0.044 Uiso 1 1 calc R . . . .
C77 C 0.2461(2) 0.4212(2) -0.0516(2) 0.0383(9) Uani 1 1 d . . . . .
H77 H 0.208863 0.401331 -0.047364 0.046 Uiso 1 1 calc R . . . .
C69 C 0.4675(2) 0.7916(2) 0.49330(18) 0.0366(9) Uani 1 1 d . . . . .
C84 C 0.6615(2) 0.2563(2) 0.23584(19) 0.0366(9) Uani 1 1 d . . . . .
C128 C 0.2138(3) 1.1537(2) 0.12388(19) 0.0375(9) Uani 1 1 d . U . . .
C145 C 0.5028(2) 0.6952(2) 0.1012(2) 0.0380(9) Uani 1 1 d . . . . .
H145 H 0.532150 0.645768 0.111502 0.046 Uiso 1 1 calc R . . . .
C4 C 0.6601(2) 0.3553(2) 0.29483(18) 0.0340(8) Uani 1 1 d . . . . .
H4 H 0.704333 0.310732 0.312649 0.041 Uiso 1 1 calc R . . . .
C140 C 0.6912(2) 0.5979(2) 0.43278(19) 0.0361(9) Uani 1 1 d . . . . .
H140 H 0.663691 0.601671 0.466778 0.043 Uiso 1 1 calc R . . . .
C30 C 0.0936(2) 1.0309(2) 0.12852(19) 0.0364(9) Uani 1 1 d . . . . .
H30 H 0.060587 1.075862 0.129618 0.044 Uiso 1 1 calc R . . . .
C100 C 0.9885(3) 0.7682(2) -0.00157(19) 0.0378(9) Uani 1 1 d . . . . .
H10A H 1.001148 0.799193 -0.037524 0.057 Uiso 1 1 calc GR . . . .
H10B H 1.016828 0.762956 0.035990 0.057 Uiso 1 1 calc GR . . . .
H10C H 0.931340 0.788952 -0.000462 0.057 Uiso 1 1 calc GR . . . .
C71 C 0.3990(2) 0.7390(2) 0.43946(19) 0.0374(9) Uani 1 1 d . . . . .
H71 H 0.347168 0.755815 0.450188 0.045 Uiso 1 1 calc R . . . .
C35 C 0.4510(3) 0.9514(2) 0.18793(19) 0.0380(9) Uani 1 1 d . . . . .
H35 H 0.500365 0.948429 0.201715 0.046 Uiso 1 1 calc R . . . .
C52 C 1.0881(2) 0.5962(2) 0.41528(19) 0.0400(9) Uani 1 1 d . . . . .
H52 H 1.138523 0.570773 0.440057 0.048 Uiso 1 1 calc R . . . .
C65 C 0.6634(3) 0.7888(2) 0.5079(2) 0.0403(9) Uani 1 1 d . . . . .
C102 C 1.2150(2) 0.5388(2) 0.34484(18) 0.0383(9) Uani 1 1 d . . . . .
C53 C 1.0184(2) 0.6308(2) 0.43262(19) 0.0391(9) Uani 1 1 d . . . . .
H53 H 1.010693 0.635152 0.471439 0.047 Uiso 1 1 calc R . . . .
C64 C 0.7374(2) 0.7775(2) 0.4883(2) 0.0388(9) Uani 1 1 d . . . . .
C139 C 0.7748(3) 0.5715(2) 0.4410(2) 0.0472(11) Uani 1 1 d . . . . .
H139 H 0.802500 0.557969 0.480259 0.057 Uiso 1 1 calc R . . . .
C81 C 0.2433(3) 0.4082(2) 0.0620(2) 0.0421(10) Uani 1 1 d . . . . .
H81A H 0.286904 0.368603 0.092917 0.063 Uiso 1 1 calc GR . . . .
H81B H 0.201185 0.393820 0.057247 0.063 Uiso 1 1 calc GR . . . .
H81C H 0.222258 0.448585 0.075183 0.063 Uiso 1 1 calc GR . . . .
C99 C 1.0374(3) 0.5055(2) 0.09501(19) 0.0394(9) Uani 1 1 d . . . . .
H99A H 1.079633 0.490076 0.128234 0.059 Uiso 1 1 calc GR . . . .
H99B H 1.046121 0.466488 0.081299 0.059 Uiso 1 1 calc GR . . . .
H99C H 0.986040 0.519636 0.110042 0.059 Uiso 1 1 calc GR . . . .
C119 C -0.0722(2) 0.9069(2) 0.0502(2) 0.0393(9) Uani 1 1 d . . . . .
H119 H -0.110235 0.939535 0.014852 0.047 Uiso 1 1 calc R . . . .
C134 C 0.3437(3) 0.8060(2) 0.5494(2) 0.0418(10) Uani 1 1 d . . . . .
C143 C 0.3997(3) 0.8089(2) 0.0350(2) 0.0414(10) Uani 1 1 d . . . . .
H143 H 0.359057 0.835864 0.000591 0.050 Uiso 1 1 calc R . . . .
C83 C 0.4236(3) 0.5065(2) -0.07047(19) 0.0394(9) Uani 1 1 d . . . . .
H83A H 0.405441 0.548208 -0.059139 0.059 Uiso 1 1 calc GR . . . .
H83B H 0.433963 0.519408 -0.113223 0.059 Uiso 1 1 calc GR . . . .
H83C H 0.472372 0.469456 -0.043307 0.059 Uiso 1 1 calc GR . . . .
C120 C -0.0909(2) 0.8595(2) 0.0982(2) 0.0422(10) Uani 1 1 d . . . . .
H120 H -0.142745 0.861676 0.096028 0.051 Uiso 1 1 calc R . . . .
F7 F 0.2678(3) 1.0237(2) 0.4848(3) 0.129(2) Uani 1 1 d . . . . .
C137 C 0.7755(2) 0.5855(2) 0.3332(2) 0.0394(9) Uani 1 1 d . . . . .
H137 H 0.804094 0.580761 0.299895 0.047 Uiso 1 1 calc R . . . .
C101 C 1.0886(2) 0.6088(2) -0.12656(19) 0.0387(9) Uani 1 1 d . . . . .
H10D H 1.077015 0.655059 -0.158791 0.058 Uiso 1 1 calc GR . . . .
H10E H 1.060261 0.586009 -0.139644 0.058 Uiso 1 1 calc GR . . . .
H10F H 1.145720 0.578983 -0.119314 0.058 Uiso 1 1 calc GR . . . .
C144 C 0.4417(3) 0.7351(2) 0.0506(2) 0.0421(10) Uani 1 1 d . . . . .
H144 H 0.428907 0.712524 0.027171 0.051 Uiso 1 1 calc R . . . .
C85 C 0.7365(3) 0.2465(2) 0.2148(2) 0.0460(11) Uani 1 1 d . . . . .
C121 C -0.0343(2) 0.8087(2) 0.1494(2) 0.0424(10) Uani 1 1 d . . . . .
H121 H -0.047430 0.776050 0.181178 0.051 Uiso 1 1 calc R . . . .
C111 C 0.7968(3) 0.7903(3) 0.5208(2) 0.0465(11) Uani 1 1 d . . . . .
C124 C 0.1456(3) 1.1098(2) 0.2048(2) 0.0444(10) Uani 1 1 d . U . . .
C127 C 0.1817(3) 1.2197(2) 0.1317(2) 0.0489(11) Uani 1 1 d . U . . .
C103 C 1.2635(3) 0.5756(3) 0.3358(2) 0.0465(11) Uani 1 1 d . . . . .
C138 C 0.8166(3) 0.5652(2) 0.3921(2) 0.0481(11) Uani 1 1 d . . . . .
H138 H 0.872669 0.547334 0.398102 0.058 Uiso 1 1 calc R . . . .
C133 C 0.2721(3) 0.8479(3) 0.5639(2) 0.0490(11) Uani 1 1 d . . . . .
C107 C 1.2461(3) 0.4634(2) 0.3792(2) 0.0476(11) Uani 1 1 d . . . . .
C126 C 0.1331(3) 1.2300(2) 0.1759(3) 0.0530(11) Uani 1 1 d . U . . .
C89 C 0.6495(3) 0.1969(2) 0.2770(2) 0.0485(11) Uani 1 1 d . . . . .
C82 C 0.2422(3) 0.4320(3) -0.1644(2) 0.0515(12) Uani 1 1 d . . . . .
H82A H 0.246266 0.466249 -0.202677 0.077 Uiso 1 1 calc GR . . . .
H82B H 0.186715 0.439646 -0.162916 0.077 Uiso 1 1 calc GR . . . .
H82C H 0.274170 0.383818 -0.162784 0.077 Uiso 1 1 calc GR . . . .
C66 C 0.6260(3) 0.8254(3) 0.5493(3) 0.0563(13) Uani 1 1 d . . . . .
H66 H 0.650141 0.842203 0.571930 0.068 Uiso 1 1 calc R . . . .
C125 C 0.1142(3) 1.1752(3) 0.2121(2) 0.0539(11) Uani 1 1 d . U . . .
C109 C 1.2291(3) 0.6552(3) 0.3011(2) 0.0578(13) Uani 1 1 d . . . . .
H10G H 1.217460 0.665928 0.257066 0.087 Uiso 1 1 calc GR . . . .
H10H H 1.267548 0.672877 0.307338 0.087 Uiso 1 1 calc GR . . . .
H10I H 1.180215 0.678073 0.316408 0.087 Uiso 1 1 calc GR . . . .
C112 C 0.8389(3) 0.8286(3) 0.4872(3) 0.0562(13) Uani 1 1 d . . . . .
H112 H 0.831709 0.845191 0.443564 0.067 Uiso 1 1 calc R . . . .
C130 C 0.3631(3) 0.9098(3) 0.4910(3) 0.0604(13) Uani 1 1 d . . . . .
C67 C 0.5506(3) 0.8310(3) 0.5494(3) 0.0587(13) Uani 1 1 d . . . . .
H67 H 0.512212 0.852508 0.571830 0.070 Uiso 1 1 calc R . . . .
C104 C 1.3465(3) 0.5367(3) 0.3592(2) 0.0626(15) Uani 1 1 d . . . . .
H104 H 1.379715 0.560737 0.352887 0.075 Uiso 1 1 calc R . . . .
C116 C 0.8102(3) 0.7642(3) 0.5865(3) 0.0574(13) Uani 1 1 d . . . . .
H116 H 0.783518 0.737495 0.609775 0.069 Uiso 1 1 calc R . . . .
C91 C 0.7502(3) 0.3085(3) 0.1697(3) 0.0597(13) Uani 1 1 d . . . . .
H91A H 0.707779 0.334878 0.134486 0.090 Uiso 1 1 calc GR . . . .
H91B H 0.801398 0.290277 0.155280 0.090 Uiso 1 1 calc GR . . . .
H91C H 0.750145 0.339912 0.190445 0.090 Uiso 1 1 calc GR . . . .
C86 C 0.7985(3) 0.1763(3) 0.2360(3) 0.0659(16) Uani 1 1 d . . . . .
H86 H 0.848543 0.169434 0.222507 0.079 Uiso 1 1 calc R . . . .
C106 C 1.3293(3) 0.4273(3) 0.4021(2) 0.0627(15) Uani 1 1 d . . . . .
H106 H 1.351592 0.377848 0.425232 0.075 Uiso 1 1 calc R . . . .
C88 C 0.7144(4) 0.1284(3) 0.2946(3) 0.0706(18) Uani 1 1 d . . . . .
H88 H 0.707247 0.088176 0.320452 0.085 Uiso 1 1 calc R . . . .
C131 C 0.2475(3) 0.9216(3) 0.5430(3) 0.0678(16) Uani 1 1 d . . . . .
C105 C 1.3789(3) 0.4626(3) 0.3917(2) 0.0732(19) Uani 1 1 d . . . . .
C90 C 0.5715(4) 0.2062(3) 0.3010(3) 0.0641(14) Uani 1 1 d . . . . .
H90A H 0.555750 0.243148 0.318387 0.096 Uiso 1 1 calc GR . . . .
H90B H 0.577383 0.161446 0.333097 0.096 Uiso 1 1 calc GR . . . .
H90C H 0.530794 0.219853 0.267271 0.096 Uiso 1 1 calc GR . . . .
C108 C 1.1916(4) 0.4242(3) 0.3916(3) 0.0699(16) Uani 1 1 d . . . . .
H10J H 1.146381 0.448158 0.409881 0.105 Uiso 1 1 calc GR . . . .
H10K H 1.221549 0.375193 0.419925 0.105 Uiso 1 1 calc GR . . . .
H10L H 1.172328 0.424610 0.352690 0.105 Uiso 1 1 calc GR . . . .
C113 C 0.8912(3) 0.8423(3) 0.5181(3) 0.0689(16) Uani 1 1 d . . . . .
H113 H 0.918161 0.869010 0.495340 0.083 Uiso 1 1 calc R . . . .
C87 C 0.7890(4) 0.1189(3) 0.2746(3) 0.077(2) Uani 1 1 d . . . . .
C115 C 0.8641(4) 0.7783(4) 0.6173(3) 0.0719(17) Uani 1 1 d . . . . .
H115 H 0.872477 0.761738 0.660906 0.086 Uiso 1 1 calc R . . . .
C114 C 0.9035(4) 0.8161(4) 0.5831(4) 0.080(2) Uani 1 1 d . . . . .
H114 H 0.939587 0.824748 0.603699 0.096 Uiso 1 1 calc R . . . .
C132 C 0.2923(4) 0.9528(3) 0.5057(3) 0.0757(18) Uani 1 1 d . . . . .
C110 C 1.4691(3) 0.4203(5) 0.4166(3) 0.121(4) Uani 1 1 d . . . . .
H11A H 1.498300 0.444869 0.390808 0.181 Uiso 1 1 calc GR . . . .
H11B H 1.487644 0.372671 0.415766 0.181 Uiso 1 1 calc GR . . . .
H11C H 1.478100 0.416736 0.459044 0.181 Uiso 1 1 calc GR . . . .
C92 C 0.8583(6) 0.0428(4) 0.2952(4) 0.125(4) Uani 1 1 d . . . . .
H92A H 0.892844 0.040434 0.263266 0.187 Uiso 1 1 calc GR . . . .
H92B H 0.836362 0.008059 0.301525 0.187 Uiso 1 1 calc GR . . . .
H92C H 0.889059 0.032309 0.333764 0.187 Uiso 1 1 calc GR . . . .


_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 C128 1.339(5) . ?
F10 C134 1.345(5) . ?
F5 C124 1.329(5) . ?
F9 C133 1.329(6) . ?
N3 C26 1.365(4) . ?
N3 C25 1.378(4) . ?
N2 C15 1.326(4) . ?
N2 C12 1.397(4) . ?
F2 C127 1.339(6) . ?
N1 C10 1.371(5) . ?
N1 C7 1.362(5) . ?
N4 C2 1.340(5) . ?
N4 C5 1.405(5) . ?
N10 C44 1.399(5) . ?
N10 C41 1.332(5) . ?
N6 C31 1.358(5) . ?
N6 C28 1.402(5) . ?
N5 C36 1.397(5) . ?
N5 C33 1.347(5) . ?
F3 C126 1.343(5) . ?
N9 C62 1.384(5) . ?
N9 C63 1.374(5) . ?
N7 C73 1.400(5) . ?
N7 C70 1.354(5) . ?
N11 C49 1.386(5) . ?
N11 C46 1.371(5) . ?
N8 C68 1.327(5) . ?
N8 C65 1.413(5) . ?
N12 C51 1.409(5) . ?
N12 C54 1.325(5) . ?
F4 C125 1.351(6) . ?
F6 C130 1.329(6) . ?
F8 C131 1.348(6) . ?
C20 C26 1.411(5) . ?
C20 C21 1.456(5) . ?
C20 C19 1.380(5) . ?
C16 C26 1.407(5) . ?
C16 C15 1.460(5) . ?
C16 C17 1.386(5) . ?
C1 C25 1.400(5) . ?
C1 C24 1.394(5) . ?
C1 C2 1.448(5) . ?
C25 C21 1.419(5) . ?
C15 C14 1.460(5) . ?
C14 C13 1.341(5) . ?
C13 C12 1.455(5) . ?
C11 C12 1.379(5) . ?
C11 C10 1.430(5) . ?
C11 C75 1.495(5) . ?
C21 C22 1.381(5) . ?
C10 C9 1.404(5) . ?
C24 C23 1.404(5) . ?
C17 C18 1.402(5) . ?
C75 C76 1.399(5) . ?
C75 C80 1.402(5) . ?
C18 C19 1.408(5) . ?
C18 C27 1.468(5) . ?
C23 C22 1.397(5) . ?
C23 C74 1.480(5) . ?
C44 C45 1.374(5) . ?
C44 C43 1.454(5) . ?
C2 C3 1.459(5) . ?
C73 C74 1.363(5) . ?
C73 C72 1.450(6) . ?
C62 C60 1.420(5) . ?
C62 C40 1.393(5) . ?
C5 C6 1.374(5) . ?
C5 C4 1.458(5) . ?
C135 C74 1.474(5) . ?
C135 C136 1.408(6) . ?
C135 C140 1.400(5) . ?
C141 C37 1.490(5) . ?
C141 C146 1.390(5) . ?
C141 C142 1.408(5) . ?
C117 C27 1.502(5) . ?
C117 C118 1.394(5) . ?
C117 C122 1.384(6) . ?
C36 C37 1.378(5) . ?
C36 C35 1.460(5) . ?
C38 C39 1.408(6) . ?
C38 C37 1.475(5) . ?
C38 C61 1.392(5) . ?
C27 C28 1.374(5) . ?
C95 C94 1.386(6) . ?
C95 C96 1.387(6) . ?
C41 C40 1.452(5) . ?
C41 C42 1.456(5) . ?
C93 C94 1.414(5) . ?
C93 C45 1.495(5) . ?
C93 C98 1.401(5) . ?
C63 C59 1.406(6) . ?
C63 C55 1.416(5) . ?
C7 C8 1.396(5) . ?
C7 C6 1.440(5) . ?
C39 C40 1.395(5) . ?
C33 C32 1.411(5) . ?
C33 C34 1.464(5) . ?
C59 C60 1.450(5) . ?
C59 C58 1.370(6) . ?
C60 C61 1.393(5) . ?
C49 C50 1.436(6) . ?
C49 C48 1.387(6) . ?
C94 C100 1.497(6) . ?
C31 C32 1.415(5) . ?
C31 C30 1.445(5) . ?
C28 C29 1.452(5) . ?
C96 C97 1.392(6) . ?
C96 C101 1.508(6) . ?
C76 C77 1.392(5) . ?
C76 C81 1.509(6) . ?
C70 C69 1.386(6) . ?
C70 C71 1.452(6) . ?
C42 C43 1.336(6) . ?
C45 C46 1.431(5) . ?
C146 C145 1.382(6) . ?
C8 C9 1.379(5) . ?
C51 C50 1.355(6) . ?
C51 C52 1.446(6) . ?
C55 C54 1.449(6) . ?
C55 C56 1.399(6) . ?
C80 C79 1.396(5) . ?
C80 C83 1.502(5) . ?
C47 C46 1.404(6) . ?
C47 C48 1.381(6) . ?
C136 C137 1.381(6) . ?
C98 C97 1.383(6) . ?
C98 C99 1.515(5) . ?
C32 C123 1.484(5) . ?
C29 C30 1.349(5) . ?
C6 C84 1.493(5) . ?
C54 C53 1.456(5) . ?
C72 C71 1.346(6) . ?
C34 C35 1.328(6) . ?
C3 C4 1.331(5) . ?
C123 C128 1.383(6) . ?
C123 C124 1.406(6) . ?
C56 C57 1.397(6) . ?
C78 C79 1.393(6) . ?
C78 C77 1.387(6) . ?
C78 C82 1.503(6) . ?
C118 C119 1.389(6) . ?
C68 C69 1.438(6) . ?
C68 C67 1.444(6) . ?
C57 C58 1.424(5) . ?
C57 C64 1.473(6) . ?
C50 C102 1.513(5) . ?
C129 C69 1.487(6) . ?
C129 C134 1.376(6) . ?
C129 C130 1.407(7) . ?
C142 C143 1.378(6) . ?
C122 C121 1.392(6) . ?
C84 C85 1.402(7) . ?
C84 C89 1.409(6) . ?
C128 C127 1.391(6) . ?
C145 C144 1.382(6) . ?
C140 C139 1.385(6) . ?
C52 C53 1.328(6) . ?
C65 C64 1.369(6) . ?
C65 C66 1.439(6) . ?
C102 C103 1.388(7) . ?
C102 C107 1.415(6) . ?
C64 C111 1.490(6) . ?
C139 C138 1.360(7) . ?
C119 C120 1.371(6) . ?
C134 C133 1.372(6) . ?
C143 C144 1.383(6) . ?
C120 C121 1.373(6) . ?
F7 C132 1.324(7) . ?
C137 C138 1.391(6) . ?
C85 C91 1.500(7) . ?
C85 C86 1.399(6) . ?
C111 C112 1.391(7) . ?
C111 C116 1.399(7) . ?
C124 C125 1.374(6) . ?
C127 C126 1.354(8) . ?
C103 C109 1.488(7) . ?
C103 C104 1.405(6) . ?
C133 C131 1.379(8) . ?
C107 C106 1.406(7) . ?
C107 C108 1.520(8) . ?
C126 C125 1.367(8) . ?
C89 C88 1.401(7) . ?
C89 C90 1.481(8) . ?
C66 C67 1.332(7) . ?
C112 C113 1.379(7) . ?
C130 C132 1.374(7) . ?
C104 C105 1.386(8) . ?
C116 C115 1.408(7) . ?
C86 C87 1.334(9) . ?
C106 C105 1.375(9) . ?
C88 C87 1.388(10) . ?
C131 C132 1.372(9) . ?
C105 C110 1.527(7) . ?
C113 C114 1.385(9) . ?
C87 C92 1.535(7) . ?
C115 C114 1.348(10) . ?

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
C26 N3 C25 109.6(3) . . ?
C15 N2 C12 105.5(3) . . ?
C7 N1 C10 109.7(3) . . ?
C2 N4 C5 105.1(3) . . ?
C41 N10 C44 105.6(3) . . ?
C31 N6 C28 108.0(3) . . ?
C33 N5 C36 109.6(3) . . ?
C63 N9 C62 108.8(3) . . ?
C70 N7 C73 111.6(3) . . ?
C46 N11 C49 109.1(3) . . ?
C68 N8 C65 105.6(3) . . ?
C54 N12 C51 105.1(3) . . ?
C26 C20 C21 106.2(3) . . ?
C19 C20 C26 121.1(3) . . ?
C19 C20 C21 132.6(3) . . ?
C26 C16 C15 121.8(3) . . ?
C17 C16 C26 115.9(3) . . ?
C17 C16 C15 122.3(3) . . ?
C25 C1 C2 122.9(3) . . ?
C24 C1 C25 115.9(3) . . ?
C24 C1 C2 121.2(3) . . ?
N3 C26 C20 109.4(3) . . ?
N3 C26 C16 129.4(3) . . ?
C16 C26 C20 121.2(3) . . ?
N3 C25 C1 129.4(3) . . ?
N3 C25 C21 108.8(3) . . ?
C1 C25 C21 121.8(3) . . ?
N2 C15 C16 124.4(3) . . ?
N2 C15 C14 111.9(3) . . ?
C16 C15 C14 123.7(3) . . ?
C13 C14 C15 106.3(3) . . ?
C14 C13 C12 106.7(3) . . ?
C12 C11 C10 125.8(3) . . ?
C12 C11 C75 118.0(3) . . ?
C10 C11 C75 116.2(3) . . ?
N2 C12 C13 109.6(3) . . ?
C11 C12 N2 126.9(3) . . ?
C11 C12 C13 123.4(3) . . ?
C25 C21 C20 106.0(3) . . ?
C22 C21 C20 133.8(3) . . ?
C22 C21 C25 120.2(3) . . ?
N1 C10 C11 126.4(3) . . ?
N1 C10 C9 107.4(3) . . ?
C9 C10 C11 126.2(3) . . ?
C1 C24 C23 123.7(3) . . ?
C16 C17 C18 124.3(3) . . ?
C76 C75 C11 120.9(3) . . ?
C76 C75 C80 120.5(3) . . ?
C80 C75 C11 118.5(3) . . ?
C17 C18 C19 118.3(3) . . ?
C17 C18 C27 119.7(3) . . ?
C19 C18 C27 121.8(3) . . ?
C20 C19 C18 119.1(3) . . ?
C24 C23 C74 120.2(3) . . ?
C22 C23 C24 118.8(3) . . ?
C22 C23 C74 121.0(3) . . ?
N10 C44 C43 109.2(3) . . ?
C45 C44 N10 127.0(3) . . ?
C45 C44 C43 123.8(3) . . ?
N4 C2 C1 124.0(3) . . ?
N4 C2 C3 111.4(3) . . ?
C1 C2 C3 124.5(3) . . ?
N7 C73 C72 104.4(3) . . ?
C74 C73 N7 127.3(4) . . ?
C74 C73 C72 128.3(3) . . ?
C21 C22 C23 119.6(3) . . ?
N9 C62 C60 108.6(3) . . ?
N9 C62 C40 128.9(3) . . ?
C40 C62 C60 122.5(3) . . ?
N4 C5 C4 109.6(3) . . ?
C6 C5 N4 126.2(3) . . ?
C6 C5 C4 124.2(3) . . ?
C136 C135 C74 121.1(3) . . ?
C140 C135 C74 122.0(4) . . ?
C140 C135 C136 116.8(4) . . ?
C146 C141 C37 121.6(3) . . ?
C146 C141 C142 117.8(4) . . ?
C142 C141 C37 120.6(3) . . ?
C118 C117 C27 122.0(3) . . ?
C122 C117 C27 119.2(3) . . ?
C122 C117 C118 118.7(3) . . ?
N5 C36 C35 106.0(3) . . ?
C37 C36 N5 125.8(3) . . ?
C37 C36 C35 128.1(3) . . ?
C39 C38 C37 119.6(3) . . ?
C61 C38 C39 119.0(3) . . ?
C61 C38 C37 121.4(4) . . ?
C18 C27 C117 117.4(3) . . ?
C28 C27 C18 124.8(3) . . ?
C28 C27 C117 117.5(3) . . ?
C94 C95 C96 122.1(4) . . ?
N10 C41 C40 124.2(3) . . ?
N10 C41 C42 111.5(3) . . ?
C40 C41 C42 124.3(3) . . ?
C94 C93 C45 120.1(3) . . ?
C98 C93 C94 119.4(4) . . ?
C98 C93 C45 120.5(3) . . ?
N9 C63 C59 110.0(3) . . ?
N9 C63 C55 128.3(4) . . ?
C59 C63 C55 121.7(4) . . ?
C73 C74 C23 119.0(3) . . ?
C73 C74 C135 122.9(3) . . ?
C135 C74 C23 118.1(3) . . ?
N1 C7 C8 107.3(3) . . ?
N1 C7 C6 126.5(3) . . ?
C8 C7 C6 126.1(3) . . ?
C40 C39 C38 123.4(4) . . ?
N5 C33 C32 124.2(3) . . ?
N5 C33 C34 108.0(3) . . ?
C32 C33 C34 127.8(3) . . ?
C63 C59 C60 106.0(3) . . ?
C58 C59 C63 121.0(4) . . ?
C58 C59 C60 133.0(4) . . ?
C62 C60 C59 106.6(3) . . ?
C61 C60 C62 119.4(3) . . ?
C61 C60 C59 134.0(4) . . ?
N11 C49 C50 124.3(4) . . ?
N11 C49 C48 107.4(3) . . ?
C48 C49 C50 128.3(4) . . ?
C95 C94 C93 119.1(4) . . ?
C95 C94 C100 120.3(3) . . ?
C93 C94 C100 120.7(3) . . ?
C62 C40 C41 122.7(3) . . ?
C62 C40 C39 116.0(4) . . ?
C39 C40 C41 121.3(3) . . ?
N6 C31 C32 123.9(3) . . ?
N6 C31 C30 109.0(3) . . ?
C32 C31 C30 127.1(3) . . ?
N6 C28 C29 107.3(3) . . ?
C27 C28 N6 126.0(3) . . ?
C27 C28 C29 126.5(3) . . ?
C95 C96 C97 117.8(4) . . ?
C95 C96 C101 121.2(4) . . ?
C97 C96 C101 121.0(4) . . ?
C75 C76 C81 120.0(3) . . ?
C77 C76 C75 119.1(4) . . ?
C77 C76 C81 120.8(4) . . ?
N7 C70 C69 123.9(4) . . ?
N7 C70 C71 106.5(3) . . ?
C69 C70 C71 129.5(4) . . ?
C36 C37 C141 121.3(3) . . ?
C36 C37 C38 120.6(3) . . ?
C38 C37 C141 118.1(3) . . ?
C43 C42 C41 106.6(3) . . ?
C44 C45 C93 118.3(3) . . ?
C44 C45 C46 126.0(4) . . ?
C46 C45 C93 115.7(3) . . ?
C145 C146 C141 121.6(4) . . ?
C9 C8 C7 108.4(3) . . ?
N12 C51 C52 109.2(3) . . ?
C50 C51 N12 125.5(4) . . ?
C50 C51 C52 125.2(4) . . ?
C63 C55 C54 123.1(4) . . ?
C56 C55 C63 115.6(4) . . ?
C56 C55 C54 121.2(3) . . ?
C75 C80 C83 121.2(3) . . ?
C79 C80 C75 118.6(4) . . ?
C79 C80 C83 120.2(4) . . ?
C48 C47 C46 107.8(4) . . ?
C38 C61 C60 119.8(4) . . ?
N11 C46 C45 125.9(4) . . ?
N11 C46 C47 107.4(3) . . ?
C47 C46 C45 126.7(4) . . ?
C137 C136 C135 121.4(4) . . ?
C8 C9 C10 107.2(3) . . ?
C93 C98 C99 120.3(4) . . ?
C97 C98 C93 119.4(4) . . ?
C97 C98 C99 120.3(4) . . ?
C33 C32 C31 121.2(3) . . ?
C33 C32 C123 119.3(3) . . ?
C31 C32 C123 119.4(3) . . ?
C30 C29 C28 107.9(3) . . ?
C5 C6 C7 125.9(3) . . ?
C5 C6 C84 118.5(3) . . ?
C7 C6 C84 115.5(3) . . ?
N12 C54 C55 124.0(3) . . ?
N12 C54 C53 111.9(3) . . ?
C55 C54 C53 124.1(4) . . ?
C71 C72 C73 109.5(3) . . ?
C98 C97 C96 122.1(4) . . ?
C35 C34 C33 107.6(4) . . ?
C4 C3 C2 107.1(3) . . ?
C128 C123 C32 121.4(4) . . ?
C128 C123 C124 115.3(4) . . ?
C124 C123 C32 123.3(4) . . ?
C57 C56 C55 123.7(4) . . ?
C79 C78 C82 120.6(4) . . ?
C77 C78 C79 118.5(4) . . ?
C77 C78 C82 120.8(4) . . ?
C119 C118 C117 120.6(4) . . ?
C42 C43 C44 107.0(3) . . ?
N8 C68 C69 122.4(4) . . ?
N8 C68 C67 111.5(4) . . ?
C69 C68 C67 126.0(4) . . ?
C56 C57 C58 118.6(4) . . ?
C56 C57 C64 119.9(4) . . ?
C58 C57 C64 121.4(4) . . ?
C59 C58 C57 119.2(4) . . ?
C49 C50 C102 113.4(3) . . ?
C51 C50 C49 128.2(4) . . ?
C51 C50 C102 118.3(3) . . ?
C134 C129 C69 125.3(4) . . ?
C134 C129 C130 115.8(4) . . ?
C130 C129 C69 118.9(4) . . ?
C143 C142 C141 120.3(4) . . ?
C78 C79 C80 121.7(4) . . ?
C47 C48 C49 108.3(4) . . ?
C117 C122 C121 120.6(4) . . ?
C78 C77 C76 121.5(4) . . ?
C70 C69 C68 121.8(4) . . ?
C70 C69 C129 119.2(4) . . ?
C68 C69 C129 118.9(4) . . ?
C85 C84 C6 119.8(4) . . ?
C85 C84 C89 120.5(4) . . ?
C89 C84 C6 119.7(4) . . ?
F1 C128 C123 119.5(4) . . ?
F1 C128 C127 118.4(4) . . ?
C123 C128 C127 122.0(4) . . ?
C144 C145 C146 119.9(4) . . ?
C3 C4 C5 106.8(3) . . ?
C139 C140 C135 121.3(4) . . ?
C29 C30 C31 107.7(3) . . ?
C72 C71 C70 107.9(4) . . ?
C34 C35 C36 108.8(4) . . ?
C53 C52 C51 107.3(4) . . ?
N8 C65 C66 108.5(4) . . ?
C64 C65 N8 123.1(4) . . ?
C64 C65 C66 128.2(4) . . ?
C103 C102 C50 119.4(4) . . ?
C103 C102 C107 121.7(4) . . ?
C107 C102 C50 118.8(4) . . ?
C52 C53 C54 106.5(4) . . ?
C57 C64 C111 116.7(4) . . ?
C65 C64 C57 123.6(4) . . ?
C65 C64 C111 119.6(4) . . ?
C138 C139 C140 120.6(4) . . ?
C120 C119 C118 119.3(4) . . ?
F10 C134 C129 119.6(4) . . ?
F10 C134 C133 117.2(4) . . ?
C133 C134 C129 123.2(4) . . ?
C142 C143 C144 120.9(4) . . ?
C119 C120 C121 121.2(4) . . ?
C136 C137 C138 119.7(4) . . ?
C145 C144 C143 119.4(4) . . ?
C84 C85 C91 121.6(4) . . ?
C86 C85 C84 118.1(5) . . ?
C86 C85 C91 120.4(5) . . ?
C120 C121 C122 119.4(4) . . ?
C112 C111 C64 121.4(4) . . ?
C112 C111 C116 118.8(5) . . ?
C116 C111 C64 119.8(5) . . ?
F5 C124 C123 119.9(4) . . ?
F5 C124 C125 117.9(4) . . ?
C125 C124 C123 122.2(5) . . ?
F2 C127 C128 119.1(5) . . ?
F2 C127 C126 120.1(4) . . ?
C126 C127 C128 120.8(4) . . ?
C102 C103 C109 120.9(4) . . ?
C102 C103 C104 119.2(5) . . ?
C104 C103 C109 119.9(5) . . ?
C139 C138 C137 120.1(4) . . ?
F9 C133 C134 121.3(4) . . ?
F9 C133 C131 119.4(4) . . ?
C134 C133 C131 119.2(5) . . ?
C102 C107 C108 121.3(4) . . ?
C106 C107 C102 116.7(5) . . ?
C106 C107 C108 122.0(4) . . ?
F3 C126 C127 120.2(5) . . ?
F3 C126 C125 120.6(5) . . ?
C127 C126 C125 119.2(4) . . ?
C84 C89 C90 121.5(4) . . ?
C88 C89 C84 117.6(5) . . ?
C88 C89 C90 120.9(5) . . ?
C67 C66 C65 107.6(4) . . ?
F4 C125 C124 120.1(5) . . ?
F4 C125 C126 119.4(5) . . ?
C126 C125 C124 120.5(5) . . ?
C113 C112 C111 120.5(6) . . ?
F6 C130 C129 120.0(4) . . ?
F6 C130 C132 117.8(5) . . ?
C132 C130 C129 122.1(5) . . ?
C66 C67 C68 106.7(4) . . ?
C105 C104 C103 120.1(5) . . ?
C111 C116 C115 120.0(6) . . ?
C87 C86 C85 122.9(6) . . ?
C105 C106 C107 122.4(5) . . ?
C87 C88 C89 121.8(6) . . ?
F8 C131 C133 119.4(6) . . ?
F8 C131 C132 120.5(5) . . ?
C132 C131 C133 120.1(5) . . ?
C104 C105 C110 120.1(6) . . ?
C106 C105 C104 119.8(5) . . ?
C106 C105 C110 120.1(6) . . ?
C112 C113 C114 119.8(6) . . ?
C86 C87 C88 119.1(5) . . ?
C86 C87 C92 121.0(8) . . ?
C88 C87 C92 119.9(7) . . ?
C114 C115 C116 119.6(6) . . ?
C115 C114 C113 121.3(5) . . ?
F7 C132 C130 120.4(6) . . ?
F7 C132 C131 120.0(5) . . ?
C131 C132 C130 119.6(5) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.020 -0.003 0.479 3285 767 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.299
_oxdiff_exptl_absorpt_empirical_full_min 0.761
