# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_shangyw_1011_auto
_database_code_depnum_ccdc_archive 'CCDC 2156398'
loop_
_audit_author_name
_audit_author_address
'Yongwei Shang '
;Northwest Normal University
China
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;
_audit_creation_date             2021-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C18 H15 F3 N2 O2)'
_chemical_formula_sum            'C72 H60 F12 N8 O8'
_chemical_formula_weight         1393.28
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.6254(2)
_cell_length_b                   14.0014(2)
_cell_length_c                   33.2503(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.3100(10)
_cell_angle_gamma                90
_cell_volume                     6753.52(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37802
_cell_measurement_temperature    300.51(10)
_cell_measurement_theta_max      77.2120
_cell_measurement_theta_min      2.7090
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            57519
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.467
_diffrn_reflns_theta_min         2.680
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.51(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  23.00   0.50    0.05    --   47.57 -19.00  90.00   98
  2  ω     45.00 110.00   0.50    0.05    --   47.57  48.00   9.00  130
  3  ω    145.00 170.00   0.50    0.14    --  107.75  48.00   9.00   50
  4  ω    107.00 175.00   0.50    0.14    --  107.75  37.00 -60.00  136
  5  ω    -17.00  19.00   0.50    0.05    --   47.57 -48.00-138.00   72
  6  ω    -27.00   8.00   0.50    0.05    --   47.57 -19.00  60.00   70
  7  ω     35.00  60.00   0.50    0.14    --  107.75 -57.00 -90.00   50
  8  ω     41.00 100.00   0.50    0.14    --  107.75 -77.00-180.00  118
  9  ω     36.00  61.00   0.50    0.14    --  107.75 -57.00   0.00   50
 10  ω     36.00  68.00   0.50    0.14    --  107.75 -77.00  30.00   64
 11  ω     35.00  62.00   0.50    0.14    --  107.75 -57.00  90.00   54
 12  ω     39.00  98.00   0.50    0.14    --  107.75 -77.00  60.00  118
 13  ω    -60.00 -28.00   0.50    0.14    -- -100.00  57.00-150.00   64
 14  ω    -69.00 -29.00   0.50    0.14    -- -100.00  57.00-180.00   80
 15  ω    -67.00 -31.00   0.50    0.14    -- -100.00  57.00 -60.00   72
 16  ω    -61.00 -30.00   0.50    0.14    -- -100.00  57.00 -30.00   62
 17  ω    -56.00 -30.00   0.50    0.14    -- -100.00  57.00  30.00   52
 18  ω    -57.00 -29.00   0.50    0.14    -- -100.00  48.00   9.00   56
 19  ω    -60.00 -27.00   0.50    0.14    -- -100.00  57.00 120.00   66
 20  ω    -57.00 -29.00   0.50    0.05    --  -47.57  48.00   9.00   56
 21  ω   -170.00 -99.00   0.50    0.14    -- -100.00 -37.00 120.00  142
 22  ω   -163.00-137.00   0.50    0.14    -- -100.00 -99.00   0.00   52
 23  ω   -125.00 -97.00   0.50    0.14    -- -100.00 -99.00   0.00   56
 24  ω   -116.00 -38.00   0.50    0.05    --  -47.57 -48.00-138.00  156
 25  ω   -168.00 -87.00   0.50    0.14    -- -100.00 -48.00-138.00  162
 26  ω   -119.00 -93.00   0.50    0.05    --  -47.57 -48.00-138.00   52
 27  ω     -8.00  19.00   0.50    0.05    --  -47.57  19.00   0.00   54
 28  ω    -48.00 -23.00   0.50    0.05    --  -47.57 125.00 120.00   50
 29  ω    -95.00 -34.00   0.50    0.05    --  -47.57 -57.00 120.00  122
 30  ω   -121.00 -85.00   0.50    0.05    --  -47.57 -37.00  30.00   72
 31  ω    -93.00 -66.00   0.50    0.05    --  -47.57 125.00 120.00   54
 32  ω    -78.00 -36.00   0.50    0.05    --  -47.57 -37.00  30.00   84
 33  ω    -25.00  23.00   0.50    0.05    --   47.57 -19.00 -30.00   96
 34  ω     49.00  75.00   0.50    0.05    --   47.57  57.00 120.00   52
 35  ω   -171.00 -87.00   0.50    0.14    -- -100.00 -47.00 147.17  168
 36  ω   -134.00 -83.00   0.50    0.14    -- -100.00 -77.00  90.00  102
 37  ω   -169.00-135.00   0.50    0.14    -- -100.00 -19.00 -60.00   68
 38  ω   -172.00-141.00   0.50    0.14    -- -100.00 -57.00   0.00   62
 39  ω   -131.00 -86.00   0.50    0.14    -- -100.00 -57.00   0.00   90
 40  ω   -126.00 -99.00   0.50    0.14    -- -100.00 -19.00 -60.00   54
 41  ω   -112.00 -86.00   0.50    0.14    -- -100.00 -50.00 136.93   52
 42  ω   -167.00-141.00   0.50    0.14    -- -100.00 -77.00  90.00   52
 43  ω   -110.00 -84.00   0.50    0.14    -- -100.00 -61.00 115.03   52
 44  ω   -109.00 -83.00   0.50    0.14    -- -100.00 -63.00 130.75   52
 45  ω    -69.00 -44.00   0.50    0.14    -- -100.00  57.00   0.00   50
 46  ω   -108.00 -82.00   0.50    0.14    -- -100.00 -65.00 114.30   52
 47  ω   -152.00-127.00   0.50    0.14    -- -100.00 -19.00 150.00   50
 48  ω   -163.00 -85.00   0.50    0.14    -- -100.00 -57.00  83.62  156
 49  ω   -136.00-110.00   0.50    0.14    -- -100.00-125.00 -30.00   52
 50  ω   -117.00 -88.00   0.50    0.14    -- -100.00 -37.00 150.00   58
 51  ω   -108.00 -83.00   0.50    0.14    -- -100.00 -63.00 143.42   50
 52  ω   -164.00-138.00   0.50    0.14    -- -100.00 -75.00 137.89   52
 53  ω   -150.00-124.00   0.50    0.14    -- -100.00 -59.00 110.36   52
 54  ω   -110.00 -84.00   0.50    0.14    -- -100.00 -59.00 110.36   52
 55  ω   -112.00 -82.00   0.50    0.14    -- -100.00 -65.00 101.66   60
 56  ω   -151.00-125.00   0.50    0.14    -- -100.00 -72.00 161.87   52
 57  ω   -102.00 -77.00   0.50    0.14    -- -100.00 -77.00 148.76   50
 58  ω   -110.00 -85.00   0.50    0.14    -- -100.00 -55.00 128.23   50
 59  ω    -79.00 -30.00   0.50    0.14    -- -100.00 125.00-150.00   98
 60  ω   -104.00 -79.00   0.50    0.14    -- -100.00 -72.00 161.87   50
 61  ω   -105.00 -80.00   0.50    0.14    -- -100.00 -70.00 115.65   50
 62  ω   -166.00-102.00   0.50    0.14    -- -100.00 -57.00  60.00  128
 63  ω   -103.00 -78.00   0.50    0.14    -- -100.00 -75.00 137.89   50
 64  ω     37.00 103.00   0.50    0.14    --  107.75 -99.00 -90.00  132
 65  ω     96.00 132.00   0.50    0.14    --  107.75  57.00 150.00   72
 66  ω     76.00 102.00   0.50    0.14    --  107.75 -77.00  60.00   52
 67  ω    121.00 174.00   0.50    0.14    --  107.75 125.00 -30.00  106
 68  ω     76.00 102.00   0.50    0.14    --  107.75 125.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0930423000
_diffrn_orient_matrix_UB_12      0.0295785000
_diffrn_orient_matrix_UB_13      0.0133632000
_diffrn_orient_matrix_UB_21      -0.0510815000
_diffrn_orient_matrix_UB_22      -0.0591240000
_diffrn_orient_matrix_UB_23      -0.0349103000
_diffrn_orient_matrix_UB_31      0.0031581000
_diffrn_orient_matrix_UB_32      -0.0879557000
_diffrn_orient_matrix_UB_33      0.0280142000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_full    0.893
_reflns_Friedel_fraction_max     0.818
_reflns_number_gt                11817
_reflns_number_total             12797
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Flack x determined using 4827 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.32(6)
_refine_ls_extinction_coef       0.00024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         12797
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.031
_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)+(0.0700P)²+2.0660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1213
_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.a Ternary CH refined with riding coordinates:
 C3(H3), C21(H21), C39(H39), C57(H57)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), N2(H2), C23(H23), C24(H24), C25(H25), C26(H26),
 C27(H27), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), N6(H6A), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45), C49(H49), C50(H50), C51(H51), C52(H52),
  C53(H53), N8(H8A), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C68(H68),
  C69(H69), C70(H70), C71(H71), C72(H72)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C46(H46A,H46B,H46C), C64(H64A,H64B,
 H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F -0.2471(2) -0.1880(2) -0.66338(12) 0.1047(10) Uani 1 1 d . . . . .
F2 F -0.14896(17) -0.2995(2) -0.64720(11) 0.0984(10) Uani 1 1 d . . . . .
F3 F -0.1723(2) -0.1926(3) -0.60405(12) 0.1143(13) Uani 1 1 d . . . . .
O1 O -0.35365(15) -0.25057(17) -0.60337(8) 0.0525(5) Uani 1 1 d . . . . .
O2 O -0.43751(17) -0.45044(17) -0.58507(8) 0.0577(6) Uani 1 1 d . . . . .
N3 N -0.33196(17) -0.36449(18) -0.65220(9) 0.0492(6) Uani 1 1 d . . . . .
N4 N -0.50355(17) -0.30574(18) -0.59705(8) 0.0440(5) Uani 1 1 d . . . . .
H4 H -0.546508 -0.268000 -0.591377 0.053 Uiso 1 1 calc R U . . .
C1 C -0.4431(2) -0.2724(2) -0.62478(9) 0.0436(6) Uani 1 1 d . . . . .
C2 C -0.4182(2) -0.3484(2) -0.65501(9) 0.0442(6) Uani 1 1 d . . . . .
C3 C -0.2877(2) -0.3086(2) -0.61894(11) 0.0510(7) Uani 1 1 d . . . . .
H3 H -0.259278 -0.351278 -0.597572 0.061 Uiso 1 1 calc R U . . .
C4 C -0.49729(19) -0.3926(2) -0.57931(9) 0.0416(6) Uani 1 1 d . . . . .
C5 C -0.5709(2) -0.4171(2) -0.55347(9) 0.0441(6) Uani 1 1 d . . . . .
C6 C -0.5972(3) -0.3530(3) -0.52512(11) 0.0561(8) Uani 1 1 d . . . . .
H6 H -0.571890 -0.291955 -0.522931 0.067 Uiso 1 1 calc R U . . .
C7 C -0.6612(3) -0.3806(4) -0.50026(13) 0.0743(12) Uani 1 1 d . . . . .
H7 H -0.677252 -0.338820 -0.480584 0.089 Uiso 1 1 calc R U . . .
C8 C -0.7010(3) -0.4685(4) -0.50432(13) 0.0742(12) Uani 1 1 d . . . . .
H8 H -0.743477 -0.486781 -0.487203 0.089 Uiso 1 1 calc R U . . .
C9 C -0.6786(3) -0.5305(3) -0.53367(14) 0.0705(10) Uani 1 1 d . . . . .
H9 H -0.708185 -0.589211 -0.537263 0.085 Uiso 1 1 calc R U . . .
C10 C -0.6123(3) -0.5055(2) -0.55775(12) 0.0561(8) Uani 1 1 d . . . . .
H10 H -0.595566 -0.548345 -0.576891 0.067 Uiso 1 1 calc R U . . .
C11 C -0.4837(2) -0.3961(2) -0.68580(10) 0.0464(6) Uani 1 1 d . . . . .
C12 C -0.4510(3) -0.4330(3) -0.72022(11) 0.0620(9) Uani 1 1 d . . . . .
H12 H -0.389855 -0.423317 -0.724078 0.074 Uiso 1 1 calc R U . . .
C13 C -0.5086(4) -0.4836(4) -0.74856(14) 0.0822(13) Uani 1 1 d . . . . .
H13 H -0.486346 -0.507819 -0.771495 0.099 Uiso 1 1 calc R U . . .
C14 C -0.6000(4) -0.4985(4) -0.74275(15) 0.0834(13) Uani 1 1 d . . . . .
H14 H -0.638976 -0.533296 -0.761627 0.100 Uiso 1 1 calc R U . . .
C15 C -0.6323(3) -0.4618(3) -0.70930(14) 0.0737(11) Uani 1 1 d . . . . .
H15 H -0.693669 -0.471348 -0.705643 0.088 Uiso 1 1 calc R U . . .
C16 C -0.5753(2) -0.4107(3) -0.68075(12) 0.0607(8) Uani 1 1 d . . . . .
H16 H -0.598342 -0.386043 -0.658101 0.073 Uiso 1 1 calc R U . . .
C17 C -0.2144(3) -0.2469(3) -0.63375(15) 0.0699(10) Uani 1 1 d . . . . .
C18 C -0.4843(3) -0.1830(2) -0.64561(11) 0.0558(8) Uani 1 1 d . . . . .
H18A H -0.543016 -0.198039 -0.660574 0.084 Uiso 1 1 calc R U . . .
H18B H -0.443688 -0.159213 -0.663827 0.084 Uiso 1 1 calc R U . . .
H18C H -0.492101 -0.135310 -0.625604 0.084 Uiso 1 1 calc R U . . .
F4 F -0.3994(2) -0.9585(2) -0.58990(12) 0.1042(10) Uani 1 1 d . . . . .
F5 F -0.4351(2) -0.9039(3) -0.64955(12) 0.1132(11) Uani 1 1 d . . . . .
F6 F -0.3199(2) -0.99720(17) -0.63696(12) 0.1042(10) Uani 1 1 d . . . . .
O3 O -0.35150(18) -0.76630(16) -0.59649(8) 0.0539(6) Uani 1 1 d . . . . .
O4 O -0.15617(16) -0.66697(18) -0.58609(9) 0.0615(6) Uani 1 1 d . . . . .
N1 N -0.26304(18) -0.80911(19) -0.64673(9) 0.0518(6) Uani 1 1 d . . . . .
N2 N -0.30072(16) -0.60641(17) -0.59444(8) 0.0443(5) Uani 1 1 d . . . . .
H2 H -0.335529 -0.560268 -0.588586 0.053 Uiso 1 1 calc R U . . .
C19 C -0.2804(2) -0.7206(2) -0.65097(10) 0.0454(6) Uani 1 1 d . . . . .
C20 C -0.3417(2) -0.6824(2) -0.62031(10) 0.0450(6) Uani 1 1 d . . . . .
C21 C -0.3013(2) -0.8420(2) -0.61151(12) 0.0513(7) Uani 1 1 d . . . . .
H21 H -0.251223 -0.861404 -0.590676 0.062 Uiso 1 1 calc R U . . .
C22 C -0.2468(2) -0.6641(2) -0.68373(10) 0.0493(7) Uani 1 1 d . . . . .
C23 C -0.2204(3) -0.7120(3) -0.71706(12) 0.0645(9) Uani 1 1 d . . . . .
H23 H -0.229252 -0.777598 -0.719594 0.077 Uiso 1 1 calc R U . . .
C24 C -0.1811(4) -0.6622(4) -0.74646(13) 0.0844(13) Uani 1 1 d . . . . .
H24 H -0.163381 -0.694251 -0.768713 0.101 Uiso 1 1 calc R U . . .
C25 C -0.1684(4) -0.5655(4) -0.74266(15) 0.0864(14) Uani 1 1 d . . . . .
H25 H -0.140419 -0.532438 -0.762064 0.104 Uiso 1 1 calc R U . . .
C26 C -0.1959(4) -0.5177(3) -0.71099(14) 0.0815(13) Uani 1 1 d . . . . .
H26 H -0.188338 -0.451808 -0.709117 0.098 Uiso 1 1 calc R U . . .
C27 C -0.2355(3) -0.5664(3) -0.68132(12) 0.0640(9) Uani 1 1 d . . . . .
H27 H -0.254592 -0.533106 -0.659665 0.077 Uiso 1 1 calc R U . . .
C28 C -0.4355(2) -0.6501(3) -0.64029(12) 0.0584(8) Uani 1 1 d . . . . .
H28A H -0.474046 -0.635552 -0.619807 0.088 Uiso 1 1 calc R U . . .
H28B H -0.463215 -0.700182 -0.657410 0.088 Uiso 1 1 calc R U . . .
H28C H -0.428553 -0.594152 -0.656313 0.088 Uiso 1 1 calc R U . . .
C29 C -0.3644(3) -0.9254(3) -0.62221(15) 0.0716(11) Uani 1 1 d . . . . .
C30 C -0.2105(2) -0.6042(2) -0.57898(10) 0.0453(6) Uani 1 1 d . . . . .
C31 C -0.1793(2) -0.5185(2) -0.55417(10) 0.0484(7) Uani 1 1 d . . . . .
C32 C -0.1031(3) -0.4689(3) -0.56371(13) 0.0622(9) Uani 1 1 d . . . . .
H32 H -0.072592 -0.489786 -0.584996 0.075 Uiso 1 1 calc R U . . .
C33 C -0.0721(3) -0.3896(3) -0.54212(17) 0.0787(12) Uani 1 1 d . . . . .
H33 H -0.021678 -0.356017 -0.549224 0.094 Uiso 1 1 calc R U . . .
C34 C -0.1150(3) -0.3595(3) -0.51007(17) 0.0835(15) Uani 1 1 d . . . . .
H34 H -0.093713 -0.305500 -0.495535 0.100 Uiso 1 1 calc R U . . .
C35 C -0.1896(3) -0.4091(4) -0.49930(16) 0.0819(14) Uani 1 1 d . . . . .
H35 H -0.217459 -0.389802 -0.477003 0.098 Uiso 1 1 calc R U . . .
C36 C -0.2230(3) -0.4879(3) -0.52195(14) 0.0696(10) Uani 1 1 d . . . . .
H36 H -0.274785 -0.520124 -0.515436 0.084 Uiso 1 1 calc R U . . .
F7 F -0.8255(2) 0.0587(2) -0.33163(10) 0.0903(8) Uani 1 1 d . . . . .
F8 F -0.92871(16) -0.0483(2) -0.34842(10) 0.0895(8) Uani 1 1 d . . . . .
F9 F -0.90432(18) 0.0604(2) -0.39060(11) 0.0990(10) Uani 1 1 d . . . . .
O5 O -0.72602(16) -0.00222(18) -0.39430(8) 0.0535(6) Uani 1 1 d . . . . .
O6 O -0.64838(17) -0.20414(17) -0.41584(8) 0.0569(6) Uani 1 1 d . . . . .
N5 N -0.74749(17) -0.11807(19) -0.34627(9) 0.0499(6) Uani 1 1 d . . . . .
N6 N -0.57880(17) -0.06079(17) -0.40356(8) 0.0445(5) Uani 1 1 d . . . . .
H6A H -0.535838 -0.023631 -0.409694 0.053 Uiso 1 1 calc R U . . .
C37 C -0.6609(2) -0.1035(2) -0.34419(10) 0.0444(6) Uani 1 1 d . . . . .
C38 C -0.6365(2) -0.0270(2) -0.37432(9) 0.0436(6) Uani 1 1 d . . . . .
C39 C -0.7926(2) -0.0595(2) -0.37828(12) 0.0505(7) Uani 1 1 d . . . . .
H39 H -0.823545 -0.100381 -0.399758 0.061 Uiso 1 1 calc R U . . .
C40 C -0.5946(2) -0.1536(2) -0.31427(10) 0.0471(7) Uani 1 1 d . . . . .
C41 C -0.5034(2) -0.1692(3) -0.32027(12) 0.0591(8) Uani 1 1 d . . . . .
H41 H -0.481344 -0.144193 -0.343102 0.071 Uiso 1 1 calc R U . . .
C42 C -0.4452(3) -0.2217(3) -0.29242(15) 0.0726(11) Uani 1 1 d . . . . .
H42 H -0.384770 -0.233107 -0.297050 0.087 Uiso 1 1 calc R U . . .
C43 C -0.4758(3) -0.2566(4) -0.25832(15) 0.0819(13) Uani 1 1 d . . . . .
H43 H -0.436364 -0.291565 -0.239701 0.098 Uiso 1 1 calc R U . . .
C44 C -0.5656(3) -0.2401(4) -0.25148(14) 0.0796(12) Uani 1 1 d . . . . .
H44 H -0.586205 -0.263396 -0.228039 0.096 Uiso 1 1 calc R U . . .
C45 C -0.6251(3) -0.1890(3) -0.27925(11) 0.0600(8) Uani 1 1 d . . . . .
H45 H -0.685557 -0.178355 -0.274472 0.072 Uiso 1 1 calc R U . . .
C46 C -0.5921(2) 0.0603(2) -0.35311(11) 0.0532(7) Uani 1 1 d . . . . .
H46A H -0.587294 0.109997 -0.372637 0.080 Uiso 1 1 calc R U . . .
H46B H -0.531721 0.044094 -0.340117 0.080 Uiso 1 1 calc R U . . .
H46C H -0.629227 0.082265 -0.333129 0.080 Uiso 1 1 calc R U . . .
C47 C -0.5880(2) -0.1466(2) -0.42177(9) 0.0427(6) Uani 1 1 d . . . . .
C48 C -0.5154(2) -0.1696(2) -0.44842(10) 0.0440(6) Uani 1 1 d . . . . .
C49 C -0.4918(3) -0.1074(3) -0.47757(12) 0.0554(8) Uani 1 1 d . . . . .
H49 H -0.520755 -0.048295 -0.481105 0.066 Uiso 1 1 calc R U . . .
C50 C -0.4253(3) -0.1327(3) -0.50141(12) 0.0667(10) Uani 1 1 d . . . . .
H50 H -0.410984 -0.091359 -0.521589 0.080 Uiso 1 1 calc R U . . .
C51 C -0.3802(3) -0.2182(4) -0.49567(14) 0.0718(11) Uani 1 1 d . . . . .
H51 H -0.334405 -0.234209 -0.511495 0.086 Uiso 1 1 calc R U . . .
C52 C -0.4026(3) -0.2805(3) -0.46650(15) 0.0711(11) Uani 1 1 d . . . . .
H52 H -0.371923 -0.338550 -0.462512 0.085 Uiso 1 1 calc R U . . .
C53 C -0.4710(2) -0.2567(3) -0.44305(12) 0.0562(8) Uani 1 1 d . . . . .
H53 H -0.487103 -0.299322 -0.423683 0.067 Uiso 1 1 calc R U . . .
C54 C -0.8628(3) 0.0037(3) -0.36190(14) 0.0663(10) Uani 1 1 d . . . . .
F10 F -0.2611(2) -0.25773(17) -0.36313(13) 0.1108(11) Uani 1 1 d . . . . .
F11 F -0.1859(2) -0.21957(19) -0.41170(11) 0.0986(9) Uani 1 1 d . . . . .
F12 F -0.1430(2) -0.1677(2) -0.35206(12) 0.1071(10) Uani 1 1 d . . . . .
O7 O -0.22738(18) -0.02602(16) -0.40251(8) 0.0549(6) Uani 1 1 d . . . . .
O8 O -0.42236(16) 0.06793(18) -0.41189(9) 0.0646(7) Uani 1 1 d . . . . .
N7 N -0.31331(19) -0.06898(19) -0.35120(9) 0.0528(6) Uani 1 1 d . . . . .
N8 N -0.28060(16) 0.13363(18) -0.40384(8) 0.0444(5) Uani 1 1 d . . . . .
H8A H -0.247269 0.180683 -0.410027 0.053 Uiso 1 1 calc R U . . .
C55 C -0.2952(2) 0.0196(2) -0.34669(10) 0.0456(6) Uani 1 1 d . . . . .
C56 C -0.23661(19) 0.0583(2) -0.37851(10) 0.0439(6) Uani 1 1 d . . . . .
C57 C -0.2783(2) -0.1004(2) -0.38705(12) 0.0543(8) Uani 1 1 d . . . . .
H57 H -0.330020 -0.117695 -0.407435 0.065 Uiso 1 1 calc R U . . .
C58 C -0.3274(2) 0.0762(2) -0.31412(10) 0.0494(7) Uani 1 1 d . . . . .
C59 C -0.3350(3) 0.1750(3) -0.31575(12) 0.0602(8) Uani 1 1 d . . . . .
H59 H -0.312822 0.208221 -0.336714 0.072 Uiso 1 1 calc R U . . .
C60 C -0.3752(4) 0.2248(3) -0.28665(14) 0.0775(12) Uani 1 1 d . . . . .
H60 H -0.381595 0.290719 -0.288684 0.093 Uiso 1 1 calc R U . . .
C61 C -0.4056(4) 0.1773(4) -0.25476(15) 0.0882(14) Uani 1 1 d . . . . .
H61 H -0.432734 0.210829 -0.235229 0.106 Uiso 1 1 calc R U . . .
C62 C -0.3957(4) 0.0793(4) -0.25191(14) 0.0817(13) Uani 1 1 d . . . . .
H62 H -0.415171 0.046985 -0.230082 0.098 Uiso 1 1 calc R U . . .
C63 C -0.3572(3) 0.0291(3) -0.28113(12) 0.0631(9) Uani 1 1 d . . . . .
H63 H -0.350917 -0.036892 -0.278879 0.076 Uiso 1 1 calc R U . . .
C64 C -0.1421(2) 0.0916(3) -0.35969(12) 0.0575(8) Uani 1 1 d . . . . .
H64A H -0.112813 0.041783 -0.342854 0.086 Uiso 1 1 calc R U . . .
H64B H -0.148467 0.147434 -0.343543 0.086 Uiso 1 1 calc R U . . .
H64C H -0.105232 0.106530 -0.380752 0.086 Uiso 1 1 calc R U . . .
C65 C -0.2165(3) -0.1868(3) -0.37824(17) 0.0742(11) Uani 1 1 d . . . . .
C66 C -0.3713(2) 0.1339(2) -0.41826(10) 0.0453(6) Uani 1 1 d . . . . .
C67 C -0.4050(2) 0.2218(2) -0.44068(10) 0.0493(7) Uani 1 1 d . . . . .
C68 C -0.3746(3) 0.2481(4) -0.47652(14) 0.0745(11) Uani 1 1 d . . . . .
H68 H -0.331850 0.210945 -0.487846 0.089 Uiso 1 1 calc R U . . .
C69 C -0.4093(4) 0.3318(5) -0.49565(18) 0.1009(19) Uani 1 1 d . . . . .
H69 H -0.390146 0.349694 -0.520190 0.121 Uiso 1 1 calc R U . . .
C70 C -0.4707(4) 0.3877(4) -0.4788(2) 0.099(2) Uani 1 1 d . . . . .
H70 H -0.491234 0.444574 -0.491319 0.119 Uiso 1 1 calc R U . . .
C71 C -0.5017(3) 0.3605(3) -0.44424(18) 0.0806(13) Uani 1 1 d . . . . .
H71 H -0.544196 0.398434 -0.433079 0.097 Uiso 1 1 calc R U . . .
C72 C -0.4710(3) 0.2768(3) -0.42509(13) 0.0613(9) Uani 1 1 d . . . . .
H72 H -0.494714 0.257306 -0.401749 0.074 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C17 1.326(6) . ?
F2 C17 1.329(5) . ?
F3 C17 1.334(5) . ?
O1 C1 1.440(4) . ?
O1 C3 1.409(4) . ?
O2 C4 1.224(4) . ?
N3 C2 1.273(4) . ?
N3 C3 1.440(4) . ?
N4 H4 0.8600 . ?
N4 C1 1.434(4) . ?
N4 C4 1.350(4) . ?
C1 C2 1.538(4) . ?
C1 C18 1.517(4) . ?
C2 C11 1.471(4) . ?
C3 H3 0.9800 . ?
C3 C17 1.507(5) . ?
C4 C5 1.500(4) . ?
C5 C6 1.391(5) . ?
C5 C10 1.377(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.361(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(5) . ?
C11 C16 1.386(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.363(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(5) . ?
C16 H16 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
F4 C29 1.331(6) . ?
F5 C29 1.322(6) . ?
F6 C29 1.325(5) . ?
O3 C20 1.435(4) . ?
O3 C21 1.416(4) . ?
O4 C30 1.227(4) . ?
N1 C19 1.269(4) . ?
N1 C21 1.436(5) . ?
N2 H2 0.8600 . ?
N2 C20 1.449(4) . ?
N2 C30 1.355(4) . ?
C19 C20 1.537(4) . ?
C19 C22 1.480(5) . ?
C20 C28 1.515(4) . ?
C21 H21 0.9800 . ?
C21 C29 1.504(5) . ?
C22 C23 1.391(5) . ?
C22 C27 1.378(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.370(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.352(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(6) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 C31 1.495(4) . ?
C31 C32 1.384(5) . ?
C31 C36 1.384(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.368(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.370(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.378(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(6) . ?
C36 H36 0.9300 . ?
F7 C54 1.328(6) . ?
F8 C54 1.330(4) . ?
F9 C54 1.328(5) . ?
O5 C38 1.433(4) . ?
O5 C39 1.416(4) . ?
O6 C47 1.230(4) . ?
N5 C37 1.276(4) . ?
N5 C39 1.436(4) . ?
N6 H6A 0.8600 . ?
N6 C38 1.446(4) . ?
N6 C47 1.344(4) . ?
C37 C38 1.539(4) . ?
C37 C40 1.476(4) . ?
C38 C46 1.516(4) . ?
C39 H39 0.9800 . ?
C39 C54 1.508(5) . ?
C40 C41 1.390(5) . ?
C40 C45 1.390(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.387(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.362(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.380(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.385(6) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.502(4) . ?
C48 C49 1.380(5) . ?
C48 C53 1.382(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.377(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.369(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.375(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.385(5) . ?
C53 H53 0.9300 . ?
F10 C65 1.323(5) . ?
F11 C65 1.333(6) . ?
F12 C65 1.322(6) . ?
O7 C56 1.441(4) . ?
O7 C57 1.414(4) . ?
O8 C66 1.223(4) . ?
N7 C55 1.273(4) . ?
N7 C57 1.426(5) . ?
N8 H8A 0.8600 . ?
N8 C56 1.449(4) . ?
N8 C66 1.352(4) . ?
C55 C56 1.542(4) . ?
C55 C58 1.468(5) . ?
C56 C64 1.516(4) . ?
C57 H57 0.9800 . ?
C57 C65 1.515(5) . ?
C58 C59 1.388(5) . ?
C58 C63 1.397(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.382(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.373(7) . ?
C61 H61 0.9300 . ?
C61 C62 1.382(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.376(6) . ?
C63 H63 0.9300 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C66 C67 1.490(4) . ?
C67 C68 1.374(6) . ?
C67 C72 1.387(5) . ?
C68 H68 0.9300 . ?
C68 C69 1.397(8) . ?
C69 H69 0.9300 . ?
C69 C70 1.364(10) . ?
C70 H70 0.9300 . ?
C70 C71 1.344(9) . ?
C71 H71 0.9300 . ?
C71 C72 1.381(6) . ?
C72 H72 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
C3 O1 C1 108.5(2) . . ?
C2 N3 C3 107.7(2) . . ?
C1 N4 H4 117.9 . . ?
C4 N4 H4 117.9 . . ?
C4 N4 C1 124.1(2) . . ?
O1 C1 C2 101.2(2) . . ?
O1 C1 C18 109.5(3) . . ?
N4 C1 O1 110.3(3) . . ?
N4 C1 C2 114.3(2) . . ?
N4 C1 C18 108.7(2) . . ?
C18 C1 C2 112.6(3) . . ?
N3 C2 C1 112.9(3) . . ?
N3 C2 C11 121.5(3) . . ?
C11 C2 C1 125.6(3) . . ?
O1 C3 N3 109.5(3) . . ?
O1 C3 H3 109.4 . . ?
O1 C3 C17 109.8(3) . . ?
N3 C3 H3 109.4 . . ?
N3 C3 C17 109.2(3) . . ?
C17 C3 H3 109.4 . . ?
O2 C4 N4 122.5(3) . . ?
O2 C4 C5 121.2(3) . . ?
N4 C4 C5 116.3(2) . . ?
C6 C5 C4 121.4(3) . . ?
C10 C5 C4 119.0(3) . . ?
C10 C5 C6 119.6(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(4) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(4) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C5 C10 C9 120.0(4) . . ?
C5 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C2 118.6(3) . . ?
C16 C11 C2 122.4(3) . . ?
C16 C11 C12 118.8(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.9(4) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.1(4) . . ?
C15 C16 H16 119.9 . . ?
F1 C17 F2 107.6(4) . . ?
F1 C17 F3 106.5(4) . . ?
F1 C17 C3 113.2(3) . . ?
F2 C17 F3 106.3(4) . . ?
F2 C17 C3 111.4(3) . . ?
F3 C17 C3 111.4(4) . . ?
C1 C18 H18A 109.5 . . ?
C1 C18 H18B 109.5 . . ?
C1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 O3 C20 109.0(2) . . ?
C19 N1 C21 108.1(3) . . ?
C20 N2 H2 118.3 . . ?
C30 N2 H2 118.3 . . ?
C30 N2 C20 123.4(2) . . ?
N1 C19 C20 113.1(3) . . ?
N1 C19 C22 121.5(3) . . ?
C22 C19 C20 125.3(3) . . ?
O3 C20 N2 109.7(3) . . ?
O3 C20 C19 100.8(2) . . ?
O3 C20 C28 109.7(3) . . ?
N2 C20 C19 114.7(2) . . ?
N2 C20 C28 108.9(2) . . ?
C28 C20 C19 112.6(3) . . ?
O3 C21 N1 108.7(3) . . ?
O3 C21 H21 109.4 . . ?
O3 C21 C29 109.5(3) . . ?
N1 C21 H21 109.4 . . ?
N1 C21 C29 110.3(3) . . ?
C29 C21 H21 109.4 . . ?
C23 C22 C19 118.7(3) . . ?
C27 C22 C19 122.4(3) . . ?
C27 C22 C23 118.8(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.7(4) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 120.3(4) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F4 C29 C21 111.6(4) . . ?
F5 C29 F4 106.7(4) . . ?
F5 C29 F6 107.2(4) . . ?
F5 C29 C21 112.9(4) . . ?
F6 C29 F4 107.0(4) . . ?
F6 C29 C21 111.2(3) . . ?
O4 C30 N2 122.3(3) . . ?
O4 C30 C31 121.5(3) . . ?
N2 C30 C31 116.2(2) . . ?
C32 C31 C30 118.3(3) . . ?
C36 C31 C30 122.5(3) . . ?
C36 C31 C32 119.2(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.3(4) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(4) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 120.0(4) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C39 O5 C38 108.6(2) . . ?
C37 N5 C39 107.9(3) . . ?
C38 N6 H6A 117.9 . . ?
C47 N6 H6A 117.9 . . ?
C47 N6 C38 124.2(2) . . ?
N5 C37 C38 112.8(3) . . ?
N5 C37 C40 121.6(3) . . ?
C40 C37 C38 125.6(3) . . ?
O5 C38 N6 110.2(3) . . ?
O5 C38 C37 101.3(2) . . ?
O5 C38 C46 109.4(3) . . ?
N6 C38 C37 114.4(2) . . ?
N6 C38 C46 108.9(2) . . ?
C46 C38 C37 112.3(3) . . ?
O5 C39 N5 109.2(3) . . ?
O5 C39 H39 109.4 . . ?
O5 C39 C54 109.6(3) . . ?
N5 C39 H39 109.4 . . ?
N5 C39 C54 109.7(3) . . ?
C54 C39 H39 109.4 . . ?
C41 C40 C37 122.5(3) . . ?
C41 C40 C45 118.7(3) . . ?
C45 C40 C37 118.7(3) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(4) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.5(4) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.8(4) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.5(4) . . ?
C45 C44 H44 119.8 . . ?
C40 C45 H45 120.0 . . ?
C44 C45 C40 120.0(4) . . ?
C44 C45 H45 120.0 . . ?
C38 C46 H46A 109.5 . . ?
C38 C46 H46B 109.5 . . ?
C38 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O6 C47 N6 123.1(3) . . ?
O6 C47 C48 122.0(3) . . ?
N6 C47 C48 114.8(2) . . ?
C49 C48 C47 122.5(3) . . ?
C49 C48 C53 119.5(3) . . ?
C53 C48 C47 118.0(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(4) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.5(4) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 119.9(4) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 119.9(4) . . ?
C53 C52 H52 120.0 . . ?
C48 C53 C52 120.0(4) . . ?
C48 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
F7 C54 F8 107.9(4) . . ?
F7 C54 C39 112.4(3) . . ?
F8 C54 C39 110.9(3) . . ?
F9 C54 F7 107.7(4) . . ?
F9 C54 F8 106.5(3) . . ?
F9 C54 C39 111.2(4) . . ?
C57 O7 C56 108.2(2) . . ?
C55 N7 C57 107.9(3) . . ?
C56 N8 H8A 118.3 . . ?
C66 N8 H8A 118.3 . . ?
C66 N8 C56 123.4(2) . . ?
N7 C55 C56 112.8(3) . . ?
N7 C55 C58 122.1(3) . . ?
C58 C55 C56 125.1(3) . . ?
O7 C56 N8 109.9(3) . . ?
O7 C56 C55 101.0(2) . . ?
O7 C56 C64 109.6(3) . . ?
N8 C56 C55 114.2(2) . . ?
N8 C56 C64 109.3(2) . . ?
C64 C56 C55 112.4(3) . . ?
O7 C57 N7 109.7(3) . . ?
O7 C57 H57 109.0 . . ?
O7 C57 C65 109.3(3) . . ?
N7 C57 H57 109.0 . . ?
N7 C57 C65 110.7(3) . . ?
C65 C57 H57 109.0 . . ?
C59 C58 C55 122.8(3) . . ?
C59 C58 C63 118.1(3) . . ?
C63 C58 C55 119.0(3) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 C58 120.9(4) . . ?
C60 C59 H59 119.5 . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.4(4) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 H61 120.3 . . ?
C60 C61 C62 119.5(4) . . ?
C62 C61 H61 120.3 . . ?
C61 C62 H62 119.7 . . ?
C63 C62 C61 120.5(4) . . ?
C63 C62 H62 119.7 . . ?
C58 C63 H63 119.7 . . ?
C62 C63 C58 120.6(4) . . ?
C62 C63 H63 119.7 . . ?
C56 C64 H64A 109.5 . . ?
C56 C64 H64B 109.5 . . ?
C56 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
F10 C65 F11 107.0(4) . . ?
F10 C65 C57 111.2(3) . . ?
F11 C65 C57 111.7(4) . . ?
F12 C65 F10 107.5(4) . . ?
F12 C65 F11 106.7(4) . . ?
F12 C65 C57 112.4(4) . . ?
O8 C66 N8 122.0(3) . . ?
O8 C66 C67 122.7(3) . . ?
N8 C66 C67 115.2(2) . . ?
C68 C67 C66 122.2(3) . . ?
C68 C67 C72 119.5(4) . . ?
C72 C67 C66 118.2(3) . . ?
C67 C68 H68 120.6 . . ?
C67 C68 C69 118.8(5) . . ?
C69 C68 H68 120.6 . . ?
C68 C69 H69 119.5 . . ?
C70 C69 C68 120.9(5) . . ?
C70 C69 H69 119.5 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0(5) . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 119.7 . . ?
C70 C71 C72 120.7(5) . . ?
C72 C71 H71 119.7 . . ?
C67 C72 H72 120.0 . . ?
C71 C72 C67 120.0(4) . . ?
C71 C72 H72 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 N3 -1.6(3) . . . . ?
O1 C1 C2 C11 -178.8(3) . . . . ?
O1 C3 C17 F1 -61.1(4) . . . . ?
O1 C3 C17 F2 177.5(3) . . . . ?
O1 C3 C17 F3 58.9(5) . . . . ?
O2 C4 C5 C6 136.3(4) . . . . ?
O2 C4 C5 C10 -43.0(4) . . . . ?
N3 C2 C11 C12 -21.8(5) . . . . ?
N3 C2 C11 C16 154.3(3) . . . . ?
N3 C3 C17 F1 59.0(4) . . . . ?
N3 C3 C17 F2 -62.4(5) . . . . ?
N3 C3 C17 F3 179.0(3) . . . . ?
N4 C1 C2 N3 -120.1(3) . . . . ?
N4 C1 C2 C11 62.7(4) . . . . ?
N4 C4 C5 C6 -46.6(4) . . . . ?
N4 C4 C5 C10 134.1(3) . . . . ?
C1 O1 C3 N3 3.5(4) . . . . ?
C1 O1 C3 C17 123.4(3) . . . . ?
C1 N4 C4 O2 1.2(5) . . . . ?
C1 N4 C4 C5 -175.8(3) . . . . ?
C1 C2 C11 C12 155.1(3) . . . . ?
C1 C2 C11 C16 -28.7(5) . . . . ?
C2 N3 C3 O1 -4.6(4) . . . . ?
C2 N3 C3 C17 -124.9(3) . . . . ?
C2 C11 C12 C13 175.8(4) . . . . ?
C2 C11 C16 C15 -175.5(4) . . . . ?
C3 O1 C1 N4 120.1(3) . . . . ?
C3 O1 C1 C2 -1.3(3) . . . . ?
C3 O1 C1 C18 -120.4(3) . . . . ?
C3 N3 C2 C1 3.7(4) . . . . ?
C3 N3 C2 C11 -179.0(3) . . . . ?
C4 N4 C1 O1 -73.1(3) . . . . ?
C4 N4 C1 C2 40.2(4) . . . . ?
C4 N4 C1 C18 166.9(3) . . . . ?
C4 C5 C6 C7 -176.1(4) . . . . ?
C4 C5 C10 C9 178.5(4) . . . . ?
C5 C6 C7 C8 -2.4(7) . . . . ?
C6 C5 C10 C9 -0.8(6) . . . . ?
C6 C7 C8 C9 -0.8(7) . . . . ?
C7 C8 C9 C10 3.2(7) . . . . ?
C8 C9 C10 C5 -2.4(7) . . . . ?
C10 C5 C6 C7 3.2(6) . . . . ?
C11 C12 C13 C14 -0.2(7) . . . . ?
C12 C11 C16 C15 0.7(6) . . . . ?
C12 C13 C14 C15 0.8(8) . . . . ?
C13 C14 C15 C16 -0.6(8) . . . . ?
C14 C15 C16 C11 -0.1(7) . . . . ?
C16 C11 C12 C13 -0.5(6) . . . . ?
C18 C1 C2 N3 115.2(3) . . . . ?
C18 C1 C2 C11 -62.0(4) . . . . ?
O3 C21 C29 F4 -61.6(4) . . . . ?
O3 C21 C29 F5 58.5(5) . . . . ?
O3 C21 C29 F6 179.1(4) . . . . ?
O4 C30 C31 C32 49.0(5) . . . . ?
O4 C30 C31 C36 -130.2(4) . . . . ?
N1 C19 C20 O3 2.8(3) . . . . ?
N1 C19 C20 N2 120.6(3) . . . . ?
N1 C19 C20 C28 -114.1(3) . . . . ?
N1 C19 C22 C23 19.4(5) . . . . ?
N1 C19 C22 C27 -156.7(4) . . . . ?
N1 C21 C29 F4 178.8(3) . . . . ?
N1 C21 C29 F5 -61.1(4) . . . . ?
N1 C21 C29 F6 59.4(5) . . . . ?
N2 C30 C31 C32 -128.3(3) . . . . ?
N2 C30 C31 C36 52.5(5) . . . . ?
C19 N1 C21 O3 5.3(4) . . . . ?
C19 N1 C21 C29 125.4(3) . . . . ?
C19 C22 C23 C24 -174.3(4) . . . . ?
C19 C22 C27 C26 174.1(4) . . . . ?
C20 O3 C21 N1 -3.4(4) . . . . ?
C20 O3 C21 C29 -124.0(3) . . . . ?
C20 N2 C30 O4 0.5(5) . . . . ?
C20 N2 C30 C31 177.7(3) . . . . ?
C20 C19 C22 C23 -157.9(3) . . . . ?
C20 C19 C22 C27 26.0(5) . . . . ?
C21 O3 C20 N2 -120.7(3) . . . . ?
C21 O3 C20 C19 0.6(3) . . . . ?
C21 O3 C20 C28 119.6(3) . . . . ?
C21 N1 C19 C20 -5.0(4) . . . . ?
C21 N1 C19 C22 177.5(3) . . . . ?
C22 C19 C20 O3 -179.7(3) . . . . ?
C22 C19 C20 N2 -62.0(4) . . . . ?
C22 C19 C20 C28 63.4(4) . . . . ?
C22 C23 C24 C25 -0.1(8) . . . . ?
C23 C22 C27 C26 -2.0(6) . . . . ?
C23 C24 C25 C26 -1.7(9) . . . . ?
C24 C25 C26 C27 1.6(9) . . . . ?
C25 C26 C27 C22 0.2(8) . . . . ?
C27 C22 C23 C24 1.9(6) . . . . ?
C30 N2 C20 O3 74.1(3) . . . . ?
C30 N2 C20 C19 -38.5(4) . . . . ?
C30 N2 C20 C28 -165.8(3) . . . . ?
C30 C31 C32 C33 179.6(4) . . . . ?
C30 C31 C36 C35 178.4(4) . . . . ?
C31 C32 C33 C34 1.6(7) . . . . ?
C32 C31 C36 C35 -0.8(6) . . . . ?
C32 C33 C34 C35 0.1(8) . . . . ?
C33 C34 C35 C36 -2.1(8) . . . . ?
C34 C35 C36 C31 2.4(7) . . . . ?
C36 C31 C32 C33 -1.2(6) . . . . ?
O5 C39 C54 F7 -62.1(4) . . . . ?
O5 C39 C54 F8 177.0(3) . . . . ?
O5 C39 C54 F9 58.7(4) . . . . ?
O6 C47 C48 C49 133.4(4) . . . . ?
O6 C47 C48 C53 -46.9(4) . . . . ?
N5 C37 C38 O5 -0.9(3) . . . . ?
N5 C37 C38 N6 -119.4(3) . . . . ?
N5 C37 C38 C46 115.8(3) . . . . ?
N5 C37 C40 C41 154.6(3) . . . . ?
N5 C37 C40 C45 -23.5(5) . . . . ?
N5 C39 C54 F7 57.8(4) . . . . ?
N5 C39 C54 F8 -63.1(4) . . . . ?
N5 C39 C54 F9 178.6(3) . . . . ?
N6 C47 C48 C49 -49.8(4) . . . . ?
N6 C47 C48 C53 130.0(3) . . . . ?
C37 N5 C39 O5 -3.7(4) . . . . ?
C37 N5 C39 C54 -123.9(3) . . . . ?
C37 C40 C41 C42 -176.1(4) . . . . ?
C37 C40 C45 C44 177.1(4) . . . . ?
C38 O5 C39 N5 3.2(4) . . . . ?
C38 O5 C39 C54 123.4(3) . . . . ?
C38 N6 C47 O6 1.6(5) . . . . ?
C38 N6 C47 C48 -175.1(3) . . . . ?
C38 C37 C40 C41 -28.1(5) . . . . ?
C38 C37 C40 C45 153.7(3) . . . . ?
C39 O5 C38 N6 120.0(3) . . . . ?
C39 O5 C38 C37 -1.5(3) . . . . ?
C39 O5 C38 C46 -120.2(3) . . . . ?
C39 N5 C37 C38 2.8(4) . . . . ?
C39 N5 C37 C40 -179.6(3) . . . . ?
C40 C37 C38 O5 -178.3(3) . . . . ?
C40 C37 C38 N6 63.2(4) . . . . ?
C40 C37 C38 C46 -61.7(4) . . . . ?
C40 C41 C42 C43 -1.7(7) . . . . ?
C41 C40 C45 C44 -1.1(6) . . . . ?
C41 C42 C43 C44 0.3(8) . . . . ?
C42 C43 C44 C45 0.7(8) . . . . ?
C43 C44 C45 C40 -0.3(7) . . . . ?
C45 C40 C41 C42 2.1(6) . . . . ?
C47 N6 C38 O5 -73.6(3) . . . . ?
C47 N6 C38 C37 39.8(4) . . . . ?
C47 N6 C38 C46 166.4(3) . . . . ?
C47 C48 C49 C50 -179.3(3) . . . . ?
C47 C48 C53 C52 -179.0(3) . . . . ?
C48 C49 C50 C51 -2.0(6) . . . . ?
C49 C48 C53 C52 0.8(5) . . . . ?
C49 C50 C51 C52 1.5(7) . . . . ?
C50 C51 C52 C53 0.2(7) . . . . ?
C51 C52 C53 C48 -1.3(6) . . . . ?
C53 C48 C49 C50 0.9(5) . . . . ?
O7 C57 C65 F10 179.1(4) . . . . ?
O7 C57 C65 F11 -61.4(4) . . . . ?
O7 C57 C65 F12 58.5(5) . . . . ?
O8 C66 C67 C68 -118.2(4) . . . . ?
O8 C66 C67 C72 60.0(5) . . . . ?
N7 C55 C56 O7 1.4(3) . . . . ?
N7 C55 C56 N8 119.3(3) . . . . ?
N7 C55 C56 C64 -115.4(3) . . . . ?
N7 C55 C58 C59 -158.8(3) . . . . ?
N7 C55 C58 C63 17.2(5) . . . . ?
N7 C57 C65 F10 58.1(5) . . . . ?
N7 C57 C65 F11 177.6(3) . . . . ?
N7 C57 C65 F12 -62.5(4) . . . . ?
N8 C66 C67 C68 64.5(5) . . . . ?
N8 C66 C67 C72 -117.4(3) . . . . ?
C55 N7 C57 O7 6.3(4) . . . . ?
C55 N7 C57 C65 127.0(3) . . . . ?
C55 C58 C59 C60 172.8(4) . . . . ?
C55 C58 C63 C62 -174.0(4) . . . . ?
C56 O7 C57 N7 -5.4(4) . . . . ?
C56 O7 C57 C65 -127.0(3) . . . . ?
C56 N8 C66 O8 -2.5(5) . . . . ?
C56 N8 C66 C67 174.8(3) . . . . ?
C56 C55 C58 C59 21.7(5) . . . . ?
C56 C55 C58 C63 -162.4(3) . . . . ?
C57 O7 C56 N8 -118.5(3) . . . . ?
C57 O7 C56 C55 2.5(3) . . . . ?
C57 O7 C56 C64 121.4(3) . . . . ?
C57 N7 C55 C56 -4.7(4) . . . . ?
C57 N7 C55 C58 175.7(3) . . . . ?
C58 C55 C56 O7 -179.0(3) . . . . ?
C58 C55 C56 N8 -61.1(4) . . . . ?
C58 C55 C56 C64 64.2(4) . . . . ?
C58 C59 C60 C61 2.1(7) . . . . ?
C59 C58 C63 C62 2.1(6) . . . . ?
C59 C60 C61 C62 0.1(9) . . . . ?
C60 C61 C62 C63 -1.2(9) . . . . ?
C61 C62 C63 C58 0.1(8) . . . . ?
C63 C58 C59 C60 -3.2(6) . . . . ?
C66 N8 C56 O7 73.3(3) . . . . ?
C66 N8 C56 C55 -39.4(4) . . . . ?
C66 N8 C56 C64 -166.4(3) . . . . ?
C66 C67 C68 C69 -179.8(4) . . . . ?
C66 C67 C72 C71 177.8(4) . . . . ?
C67 C68 C69 C70 1.2(8) . . . . ?
C68 C67 C72 C71 -4.0(6) . . . . ?
C68 C69 C70 C71 -2.7(9) . . . . ?
C69 C70 C71 C72 0.8(8) . . . . ?
C70 C71 C72 C67 2.6(7) . . . . ?
C72 C67 C68 C69 2.1(6) . . . . ?


_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 4.832
_oxdiff_exptl_absorpt_empirical_full_min 0.485
