# 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_fhh-20210406
_database_code_depnum_ccdc_archive 'CCDC 2169814'
loop_
_audit_author_name
_audit_author_address
'Bo Zhu'
;Bo zhu
China
;
_audit_update_record             
;
2022-05-02 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_audit_creation_date             2021-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H27 F3 N2 O3)'
_chemical_formula_sum            'C48 H54 F6 N4 O6'
_chemical_formula_weight         896.95
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 F1'
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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   5.8241(2)
_cell_length_b                   10.8677(3)
_cell_length_c                   18.886(2)
_cell_angle_alpha                87.135(6)
_cell_angle_beta                 89.504(6)
_cell_angle_gamma                79.922(3)
_cell_volume                     1175.48(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5882
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.3990
_cell_measurement_theta_min      4.1140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34215
_diffrn_reflns_point_group_measured_fraction_full 0.864
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.789
_diffrn_reflns_theta_min         4.137
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -18.00   1.00    1.00    --  -35.62 -60.00 161.00   85
  2  ω    -53.00  31.00   1.00    1.00    --  -35.62  60.00 -58.00   84
  3  ω     18.00 103.00   1.00    1.00    --   35.62  60.00 -58.00   85
  4  ω    -31.00  53.00   1.00    1.00    --   35.62 -60.00 161.00   84
  5  ω     89.00 174.00   1.00    1.00    --  107.12  60.00 -58.00   85
  6  ω     40.00 125.00   1.00    1.00    --  107.12 -60.00 161.00   85
  7  ω    -55.00  34.00   1.00    1.00    --  -35.62  38.00-150.00   89
  8  ω   -105.00 -17.00   1.00    1.00    --  -35.62 -38.00  60.00   88
  9  ω     57.00 108.00   1.00    1.00    --   35.62 178.00 120.00   51
 10  ω      9.00 103.00   1.00    1.00    --   35.62  77.00  30.00   94
 11  ω      1.00  75.00   1.00    1.00    --   35.62 -99.00   0.00   74
 12  ω     19.00 103.00   1.00    1.00    --   35.62  57.00  30.00   84
 13  ω      6.00 107.00   1.00    1.00    --   35.62  19.00-120.00  101
 14  ω     80.00 175.00   1.00    1.00    --  107.12  77.00  30.00   95
 15  ω     80.00 175.00   1.00    1.00    --  107.12  77.00  60.00   95
 16  ω     80.00 175.00   1.00    1.00    --  107.12  77.00  90.00   95
 17  ω     40.00 134.00   1.00    1.00    --  107.12 -77.00  60.00   94
 18  ω     69.00 178.00   1.00    1.00    --  107.12  15.00  60.00  109
 19  ω     80.00 175.00   1.00    1.00    --  107.12  77.00   0.00   95
 20  ω     37.00 113.00   1.00    1.00    --  107.12-111.00 150.00   76
 21  ω     37.00 129.00   1.00    1.00    --  107.12 -30.00  60.00   92
 22  ω     86.00 177.00   1.00    1.00    --  107.12  30.00  90.00   91
 23  ω     86.00 177.00   1.00    1.00    --  107.12  30.00  60.00   91
 24  ω     80.00 175.00   1.00    1.00    --  107.12  77.00-180.00   95
 25  ω     89.00 174.00   1.00    1.00    --  107.12  61.00-120.00   85
 26  ω     86.00 177.00   1.00    1.00    --  107.12  30.00 120.00   91
 27  ω     40.00 134.00   1.00    1.00    --  107.12 -77.00-180.00   94
 28  ω     89.00 174.00   1.00    1.00    --  107.12  61.00  30.00   85
 29  ω     90.00 176.00   1.00    1.00    --  107.12  45.00  60.00   86
 30  ω     69.00 178.00   1.00    1.00    --  107.12  15.00  90.00  109
 31  ω     89.00 174.00   1.00    1.00    --  107.12  61.00  60.00   85
 32  ω     89.00 174.00   1.00    1.00    --  107.12  61.00   0.00   85
 33  ω     86.00 177.00   1.00    1.00    --  107.12  30.00   0.00   91
 34  ω     38.00 110.00   1.00    1.00    --  107.12 -95.00   0.00   72
 35  ω   -103.00 -19.00   1.00    1.00    --  -35.62 -57.00 -90.00   84
 36  ω   -103.00  -9.00   1.00    1.00    --  -35.62 -77.00  90.00   94
 37  ω     17.00 105.00   1.00    1.00    --   35.62  38.00 -60.00   88
 38  ω     19.00 103.00   1.00    1.00    --   35.62  57.00-150.00   84
 39  ω      9.00 103.00   1.00    1.00    --   35.62  77.00  90.00   94
 40  ω     -2.00  24.00   1.00    1.00    --   35.62  96.00 118.49   26
 41  ω      0.00  27.00   1.00    1.00    --   35.62  93.00 -94.29   27
 42  ω     19.00 103.00   1.00    1.00    --   35.62  57.00 -30.00   84
 43  ω    -32.00  52.00   1.00    1.00    --   35.62 -57.00  60.00   84
 44  ω      1.00  75.00   1.00    1.00    --   35.62 -99.00-150.00   74
 45  ω     80.00 175.00   1.00    1.00    --  107.12  77.00 150.00   95
 46  ω     80.00 175.00   1.00    1.00    --  107.12  77.00-150.00   95
 47  ω     37.00 113.00   1.00    1.00    --  107.12-111.00-120.00   76
 48  ω     38.00 110.00   1.00    1.00    --  107.12 -95.00 -60.00   72
 49  ω     90.00 176.00   1.00    1.00    --  107.12  45.00 -60.00   86
 50  ω     89.00 174.00   1.00    1.00    --  107.12  61.00 -30.00   85
 51  ω     80.00 175.00   1.00    1.00    --  107.12  77.00 -90.00   95
 52  ω     90.00 176.00   1.00    1.00    --  107.12  45.00 150.00   86
 53  ω     86.00 177.00   1.00    1.00    --  107.12  30.00 -60.00   91
 54  ω     86.00 177.00   1.00    1.00    --  107.12  30.00-150.00   91
 55  ω     89.00 174.00   1.00    1.00    --  107.12  61.00 120.00   85
 56  ω     86.00 177.00   1.00    1.00    --  107.12  30.00-120.00   91
 57  ω     80.00 175.00   1.00    1.00    --  107.12  77.00 -60.00   95
 58  ω     80.00 175.00   1.00    1.00    --  107.12  77.00 -30.00   95
 59  ω     38.00 110.00   1.00    1.00    --  107.12 -95.00  30.00   72
 60  ω     69.00 178.00   1.00    1.00    --  107.12  15.00 -60.00  109
 61  ω     80.00 175.00   1.00    1.00    --  107.12  77.00-120.00   95
 62  ω     86.00 177.00   1.00    1.00    --  107.12  30.00 150.00   91
 63  ω     83.00 174.00   1.00    1.00    --  107.12  73.00 171.07   91
 64  ω     80.00 175.00   1.00    1.00    --  107.12  77.00 120.00   95
 65  ω   -103.00  -9.00   1.00    1.00    --  -35.62 -77.00  30.00   94
 66  ω   -103.00  -9.00   1.00    1.00    --  -35.62 -77.00 -30.00   94
 67  ω   -108.00 -35.00   1.00    1.00    --  -35.62-178.00 120.00   73
 68  ω   -104.00 -18.00   1.00    1.00    --  -35.62 -46.00-116.19   86
 69  ω     17.00 105.00   1.00    1.00    --   35.62  38.00   0.00   88
 70  ω      9.00 103.00   1.00    1.00    --   35.62  77.00 -60.00   94
 71  ω     17.00 105.00   1.00    1.00    --   35.62  38.00-180.00   88
 72  ω    -34.00  83.00   1.00    1.00    --   35.62   0.00-180.00  117
 73  ω     55.00 108.00   1.00    1.00    --   35.62-178.00-180.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1575623000
_diffrn_orient_matrix_UB_12      -0.1121082000
_diffrn_orient_matrix_UB_13      0.0378675000
_diffrn_orient_matrix_UB_21      0.1147206000
_diffrn_orient_matrix_UB_22      0.0905620000
_diffrn_orient_matrix_UB_23      0.0423944000
_diffrn_orient_matrix_UB_31      -0.1849170000
_diffrn_orient_matrix_UB_32      -0.0027379000
_diffrn_orient_matrix_UB_33      0.0585429000
_diffrn_oxdiff_digest_frames     
;
017d2d6ce349a8329d73aa1df821892e9000089a2ef
;
_diffrn_oxdiff_digest_hkl        
;
01f77b93cd16346ca2994634fca12b244fcbc6
;
_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         0.722
_reflns_Friedel_fraction_full    0.729
_reflns_Friedel_fraction_max     0.667
_reflns_number_gt                7651
_reflns_number_total             7798
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 3092 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         7798
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.043
_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)+(0.0864P)²+0.1163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_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 C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N41(H41), N9(H9)
2.b Ternary CH refined with riding coordinates:
 C44(H44), C12(H12), C8(H8), C40(H40), C43(H43), C11(H11)
2.c Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C7(H7A,H7B)
2.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C64(H64), C38(H38), C32(H32), C28(H28), C60(H60), C2(H2), C34(H34),
 C30(H30), C62(H62), C63(H63), C31(H31), C36(H36), C4(H4), C29(H29), C3(H3),
 C35(H35), C61(H61)
2.e Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C22(H22A,H22B,H22C), C56(H56A,H56B,H56C), C24(H24A,H24B,
 H24C), C23(H23A,H23B,H23C), C55(H55A,H55B,H55C), C26(H26A,H26B,H26C), C58(H58A,
 H58B,H58C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
O20 O 0.7740(3) 0.06889(18) 0.80752(11) 0.0474(5) Uani 1 1 d . . . . .
O52 O 0.2270(3) 0.93072(18) 0.30749(11) 0.0459(4) Uani 1 1 d . . . . .
O25 O 1.0418(3) 0.09153(19) 0.72279(12) 0.0494(5) Uani 1 1 d . . . . .
O57 O -0.0406(3) 0.90827(18) 0.22279(12) 0.0490(5) Uani 1 1 d . . . . .
F48 F 0.3154(5) 0.7508(2) 0.02182(11) 0.0873(8) Uani 1 1 d . . . . .
F49 F 0.5753(5) 0.8337(2) 0.07571(13) 0.0817(7) Uani 1 1 d . . . . .
F16 F 0.6847(6) 0.2485(2) 0.52184(11) 0.0885(8) Uani 1 1 d . . . . .
F17 F 0.4265(5) 0.1659(2) 0.57574(13) 0.0806(7) Uani 1 1 d . . . . .
N42 N 0.3417(4) 0.82862(18) 0.20746(11) 0.0362(4) Uani 1 1 d . . . . .
O14 O 0.9042(4) 0.4572(2) 0.65904(15) 0.0640(7) Uani 1 1 d . . . . .
N10 N 0.6589(4) 0.17123(19) 0.70732(11) 0.0363(4) Uani 1 1 d . . . . .
O46 O 0.0969(4) 0.5426(2) 0.15865(16) 0.0621(6) Uani 1 1 d . . . . .
F18 F 0.7805(6) 0.0687(2) 0.57074(13) 0.0901(8) Uani 1 1 d . . . . .
F50 F 0.2196(6) 0.9311(2) 0.07094(13) 0.0910(8) Uani 1 1 d . . . . .
N41 N 0.5529(3) 0.77283(19) 0.24118(11) 0.0370(4) Uani 1 1 d . . . . .
H41 H 0.567409 0.791800 0.284390 0.044 Uiso 1 1 d R . . . .
N9 N 0.4490(3) 0.22677(19) 0.74119(11) 0.0368(4) Uani 1 1 d . . . . .
H9 H 0.435318 0.201571 0.784658 0.044 Uiso 1 1 d R . . . .
C19 C 0.8449(4) 0.1092(2) 0.74653(14) 0.0376(5) Uani 1 1 d . . . . .
C51 C 0.1563(4) 0.8901(2) 0.24658(14) 0.0371(5) Uani 1 1 d . . . . .
C45 C 0.3071(5) 0.5211(2) 0.15491(14) 0.0397(5) Uani 1 1 d . . . . .
C13 C 0.6937(4) 0.4784(2) 0.65496(14) 0.0401(5) Uani 1 1 d . . . . .
C44 C 0.4477(4) 0.6261(2) 0.15643(13) 0.0349(5) Uani 1 1 d . . . . .
H44 H 0.565446 0.615559 0.118816 0.042 Uiso 1 1 calc R . . . .
C12 C 0.5530(4) 0.3734(2) 0.65642(13) 0.0353(5) Uani 1 1 d . . . . .
H12 H 0.434844 0.390490 0.618909 0.042 Uiso 1 1 calc R . . . .
C8 C 0.4297(4) 0.3618(2) 0.72951(13) 0.0364(5) Uani 1 1 d . . . . .
H8 H 0.264633 0.399460 0.724593 0.044 Uiso 1 1 calc R . . . .
C59 C 0.4347(5) 0.3899(2) 0.15032(15) 0.0429(6) Uani 1 1 d . . . . .
C27 C 0.5666(5) 0.6099(2) 0.65035(15) 0.0427(6) Uani 1 1 d . . . . .
C40 C 0.5719(4) 0.6380(2) 0.22963(13) 0.0357(5) Uani 1 1 d . . . . .
H40 H 0.736953 0.600096 0.226491 0.043 Uiso 1 1 calc R . . . .
C43 C 0.2943(5) 0.7549(2) 0.14586(14) 0.0393(5) Uani 1 1 d . . . . .
H43 H 0.129619 0.746189 0.145744 0.047 Uiso 1 1 calc R . . . .
C33 C 0.6068(6) 0.5815(3) 0.35839(16) 0.0496(7) Uani 1 1 d . . . . .
C1 C 0.3943(6) 0.4181(3) 0.85825(15) 0.0482(6) Uani 1 1 d . . . . .
C11 C 0.7071(5) 0.2445(2) 0.64602(14) 0.0393(5) Uani 1 1 d . . . . .
H11 H 0.871953 0.252820 0.645540 0.047 Uiso 1 1 calc R . . . .
C15 C 0.6486(7) 0.1810(3) 0.57857(17) 0.0595(8) Uani 1 1 d . . . . .
C39 C 0.4639(5) 0.5787(3) 0.29214(16) 0.0464(6) Uani 1 1 d . . . . .
H39A H 0.454705 0.492774 0.282795 0.056 Uiso 1 1 calc R . . . .
H39B H 0.306669 0.623362 0.299306 0.056 Uiso 1 1 calc R . . . .
C47 C 0.3524(7) 0.8184(3) 0.07842(17) 0.0592(9) Uani 1 1 d . . . . .
C6 C 0.1905(6) 0.5033(3) 0.8680(2) 0.0590(8) Uani 1 1 d . . . . .
H6 H 0.143603 0.564162 0.832154 0.071 Uiso 1 1 calc R . . . .
C7 C 0.5367(5) 0.4209(3) 0.79231(15) 0.0463(6) Uani 1 1 d . . . . .
H7A H 0.693136 0.375610 0.801706 0.056 Uiso 1 1 calc R . . . .
H7B H 0.548176 0.506959 0.778856 0.056 Uiso 1 1 calc R . . . .
C64 C 0.6574(6) 0.3578(3) 0.1246(3) 0.0669(10) Uani 1 1 d . . . . .
H64 H 0.741806 0.420552 0.111578 0.080 Uiso 1 1 calc R . . . .
C5 C 0.0529(7) 0.5022(3) 0.9283(2) 0.0678(10) Uani 1 1 d . . . . .
C38 C 0.8108(6) 0.4961(3) 0.3679(2) 0.0589(8) Uani 1 1 d . . . . .
H38 H 0.857351 0.437468 0.334061 0.071 Uiso 1 1 calc R . . . .
C37 C 0.9481(7) 0.4974(3) 0.4284(2) 0.0696(11) Uani 1 1 d . . . . .
C53 C 0.0572(5) 1.0016(3) 0.35806(18) 0.0527(7) Uani 1 1 d . . . . .
C32 C 0.3434(6) 0.6417(3) 0.6245(2) 0.0675(10) Uani 1 1 d . . . . .
H32 H 0.261000 0.579844 0.612433 0.081 Uiso 1 1 calc R . . . .
C21 C 0.9439(5) -0.0022(3) 0.85795(17) 0.0546(7) Uani 1 1 d . . . . .
C54 C 0.2147(7) 1.0266(4) 0.4182(2) 0.0693(10) Uani 1 1 d . . . . .
H54A H 0.306125 0.949007 0.435651 0.104 Uiso 1 1 calc GR . . . .
H54B H 0.120377 1.064549 0.455832 0.104 Uiso 1 1 calc GR . . . .
H54C H 0.316358 1.081839 0.400690 0.104 Uiso 1 1 calc GR . . . .
C28 C 0.6817(7) 0.7057(3) 0.6710(2) 0.0635(9) Uani 1 1 d . . . . .
H28 H 0.831309 0.685041 0.689799 0.076 Uiso 1 1 calc R . . . .
C22 C 0.7866(7) -0.0274(4) 0.9179(2) 0.0709(10) Uani 1 1 d . . . . .
H22A H 0.691090 0.049613 0.930476 0.106 Uiso 1 1 calc GR . . . .
H22B H 0.878828 -0.063699 0.958045 0.106 Uiso 1 1 calc GR . . . .
H22C H 0.688915 -0.084407 0.903694 0.106 Uiso 1 1 calc GR . . . .
C60 C 0.3188(8) 0.2940(3) 0.1709(2) 0.0634(8) Uani 1 1 d . . . . .
H60 H 0.169286 0.312228 0.189705 0.076 Uiso 1 1 calc R . . . .
C2 C 0.4617(8) 0.3295(4) 0.91014(18) 0.0659(9) Uani 1 1 d . . . . .
H2 H 0.597930 0.271519 0.905378 0.079 Uiso 1 1 calc R . . . .
C34 C 0.5397(8) 0.6702(4) 0.40998(18) 0.0656(9) Uani 1 1 d . . . . .
H34 H 0.402687 0.728083 0.403579 0.079 Uiso 1 1 calc R . . . .
C30 C 0.3567(9) 0.8590(3) 0.6363(3) 0.0813(13) Uani 1 1 d . . . . .
H30 H 0.284597 0.942299 0.630883 0.098 Uiso 1 1 calc R . . . .
C62 C 0.6437(9) 0.1407(3) 0.1363(3) 0.0806(14) Uani 1 1 d . . . . .
H62 H 0.711562 0.057695 0.130956 0.097 Uiso 1 1 calc R . . . .
C63 C 0.7587(7) 0.2333(4) 0.1175(3) 0.0894(16) Uani 1 1 d . . . . .
H63 H 0.909084 0.214146 0.099468 0.107 Uiso 1 1 calc R . . . .
C31 C 0.2427(8) 0.7657(4) 0.6168(3) 0.0907(16) Uani 1 1 d . . . . .
H31 H 0.093419 0.786928 0.597752 0.109 Uiso 1 1 calc R . . . .
C36 C 0.8750(9) 0.5867(4) 0.4787(2) 0.0803(13) Uani 1 1 d . . . . .
H36 H 0.965555 0.587360 0.518999 0.096 Uiso 1 1 calc R . . . .
C4 C 0.1289(10) 0.4116(4) 0.9791(2) 0.0814(12) Uani 1 1 d . . . . .
H4 H 0.044050 0.408123 1.020894 0.098 Uiso 1 1 calc R . . . .
C29 C 0.5783(10) 0.8287(4) 0.6640(3) 0.0831(13) Uani 1 1 d . . . . .
H29 H 0.656827 0.891104 0.677717 0.100 Uiso 1 1 calc R . . . .
C56 C -0.1093(8) 0.9188(5) 0.3832(3) 0.0811(12) Uani 1 1 d . . . . .
H56A H -0.215219 0.911467 0.345565 0.122 Uiso 1 1 calc GR . . . .
H56B H -0.195527 0.954257 0.422997 0.122 Uiso 1 1 calc GR . . . .
H56C H -0.024131 0.837485 0.397041 0.122 Uiso 1 1 calc GR . . . .
C3 C 0.3264(10) 0.3258(4) 0.9704(2) 0.0821(12) Uani 1 1 d . . . . .
H3 H 0.370991 0.263605 1.005652 0.099 Uiso 1 1 calc R . . . .
C24 C 1.1112(8) 0.0808(5) 0.8827(2) 0.0839(13) Uani 1 1 d . . . . .
H24A H 1.214581 0.095922 0.844618 0.126 Uiso 1 1 calc GR . . . .
H24B H 1.200495 0.039669 0.922279 0.126 Uiso 1 1 calc GR . . . .
H24C H 1.023513 0.159066 0.896689 0.126 Uiso 1 1 calc GR . . . .
C35 C 0.6740(10) 0.6732(4) 0.4703(2) 0.0817(12) Uani 1 1 d . . . . .
H35 H 0.628579 0.732208 0.504001 0.098 Uiso 1 1 calc R . . . .
C61 C 0.4229(10) 0.1708(4) 0.1638(3) 0.0843(13) Uani 1 1 d . . . . .
H61 H 0.342074 0.107105 0.177870 0.101 Uiso 1 1 calc R . . . .
C23 C 1.0641(10) -0.1225(4) 0.8237(3) 0.0915(15) Uani 1 1 d . . . . .
H23A H 0.947885 -0.166660 0.806908 0.137 Uiso 1 1 calc GR . . . .
H23B H 1.160875 -0.174682 0.858153 0.137 Uiso 1 1 calc GR . . . .
H23C H 1.158337 -0.100929 0.784594 0.137 Uiso 1 1 calc GR . . . .
C55 C -0.0625(10) 1.1221(4) 0.3235(3) 0.0888(15) Uani 1 1 d . . . . .
H55A H 0.052096 1.169108 0.305351 0.133 Uiso 1 1 calc GR . . . .
H55B H -0.158280 1.169635 0.357746 0.133 Uiso 1 1 calc GR . . . .
H55C H -0.158116 1.105126 0.285330 0.133 Uiso 1 1 calc GR . . . .
C26 C -0.1669(10) 0.5960(5) 0.9380(4) 0.1002(17) Uani 1 1 d . . . . .
H26A H -0.137366 0.657445 0.969946 0.150 Uiso 1 1 calc GR . . . .
H26B H -0.286940 0.553853 0.957253 0.150 Uiso 1 1 calc GR . . . .
H26C H -0.216482 0.636435 0.893005 0.150 Uiso 1 1 calc GR . . . .
C58 C 1.1678(9) 0.4029(5) 0.4381(3) 0.1009(18) Uani 1 1 d . . . . .
H58A H 1.140801 0.337622 0.471596 0.151 Uiso 1 1 calc GR . . . .
H58B H 1.289161 0.442963 0.455376 0.151 Uiso 1 1 calc GR . . . .
H58C H 1.214019 0.367752 0.393438 0.151 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
O20 C19 1.301(3) . ?
O20 C21 1.469(3) . ?
O52 C51 1.346(3) . ?
O52 C53 1.508(3) . ?
O25 C19 1.215(3) . ?
O57 C51 1.215(3) . ?
F48 C47 1.366(4) . ?
F49 C47 1.338(5) . ?
F16 C15 1.304(4) . ?
F17 C15 1.334(5) . ?
N42 N41 1.415(3) . ?
N42 C51 1.393(3) . ?
N42 C43 1.499(3) . ?
O14 C13 1.209(3) . ?
N10 N9 1.426(3) . ?
N10 C19 1.373(3) . ?
N10 C11 1.426(3) . ?
O46 C45 1.207(3) . ?
F18 C15 1.338(4) . ?
F50 C47 1.331(4) . ?
N41 H41 0.8601 . ?
N41 C40 1.477(3) . ?
N9 H9 0.8599 . ?
N9 C8 1.457(3) . ?
C45 C44 1.517(3) . ?
C45 C59 1.495(4) . ?
C13 C12 1.516(3) . ?
C13 C27 1.489(4) . ?
C44 H44 0.9800 . ?
C44 C40 1.587(3) . ?
C44 C43 1.528(3) . ?
C12 H12 0.9800 . ?
C12 C8 1.560(4) . ?
C12 C11 1.546(3) . ?
C8 H8 0.9800 . ?
C8 C7 1.561(3) . ?
C59 C64 1.374(5) . ?
C59 C60 1.376(4) . ?
C27 C32 1.372(4) . ?
C27 C28 1.406(4) . ?
C40 H40 0.9800 . ?
C40 C39 1.503(4) . ?
C43 H43 0.9800 . ?
C43 C47 1.483(4) . ?
C33 C39 1.513(4) . ?
C33 C38 1.381(5) . ?
C33 C34 1.410(5) . ?
C1 C6 1.389(5) . ?
C1 C7 1.492(4) . ?
C1 C2 1.349(4) . ?
C11 H11 0.9800 . ?
C11 C15 1.547(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C5 1.389(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C64 H64 0.9300 . ?
C64 C63 1.391(5) . ?
C5 C4 1.358(6) . ?
C5 C26 1.506(6) . ?
C38 H38 0.9300 . ?
C38 C37 1.402(5) . ?
C37 C36 1.403(7) . ?
C37 C58 1.500(6) . ?
C53 C54 1.529(4) . ?
C53 C56 1.493(6) . ?
C53 C55 1.493(5) . ?
C32 H32 0.9300 . ?
C32 C31 1.373(5) . ?
C21 C22 1.495(5) . ?
C21 C24 1.530(5) . ?
C21 C23 1.540(6) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C29 1.367(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C60 H60 0.9300 . ?
C60 C61 1.382(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.392(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.372(7) . ?
C30 C29 1.376(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.335(7) . ?
C62 C61 1.374(7) . ?
C63 H63 0.9300 . ?
C31 H31 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.372(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.363(7) . ?
C29 H29 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C3 H3 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C35 H35 0.9300 . ?
C61 H61 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?

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
C19 O20 C21 119.7(2) . . ?
C51 O52 C53 121.8(2) . . ?
N41 N42 C43 110.48(18) . . ?
C51 N42 N41 120.6(2) . . ?
C51 N42 C43 119.8(2) . . ?
N9 N10 C11 111.31(18) . . ?
C19 N10 N9 120.7(2) . . ?
C19 N10 C11 117.8(2) . . ?
N42 N41 H41 115.6 . . ?
N42 N41 C40 104.32(16) . . ?
C40 N41 H41 115.6 . . ?
N10 N9 H9 114.8 . . ?
N10 N9 C8 106.73(19) . . ?
C8 N9 H9 114.8 . . ?
O20 C19 N10 110.3(2) . . ?
O25 C19 O20 127.8(2) . . ?
O25 C19 N10 121.8(2) . . ?
O52 C51 N42 112.3(2) . . ?
O57 C51 O52 127.1(2) . . ?
O57 C51 N42 120.4(2) . . ?
O46 C45 C44 120.9(2) . . ?
O46 C45 C59 120.5(2) . . ?
C59 C45 C44 118.6(2) . . ?
O14 C13 C12 121.5(2) . . ?
O14 C13 C27 120.0(2) . . ?
C27 C13 C12 118.5(2) . . ?
C45 C44 H44 109.1 . . ?
C45 C44 C40 115.4(2) . . ?
C45 C44 C43 112.1(2) . . ?
C40 C44 H44 109.1 . . ?
C43 C44 H44 109.1 . . ?
C43 C44 C40 101.89(18) . . ?
C13 C12 H12 109.2 . . ?
C13 C12 C8 110.9(2) . . ?
C13 C12 C11 112.3(2) . . ?
C8 C12 H12 109.2 . . ?
C11 C12 H12 109.2 . . ?
C11 C12 C8 106.05(18) . . ?
N9 C8 C12 102.4(2) . . ?
N9 C8 H8 109.0 . . ?
N9 C8 C7 111.6(2) . . ?
C12 C8 H8 109.0 . . ?
C12 C8 C7 115.6(2) . . ?
C7 C8 H8 109.0 . . ?
C64 C59 C45 124.6(2) . . ?
C64 C59 C60 117.5(3) . . ?
C60 C59 C45 117.9(3) . . ?
C32 C27 C13 122.5(2) . . ?
C32 C27 C28 118.6(3) . . ?
C28 C27 C13 118.9(3) . . ?
N41 C40 C44 107.31(18) . . ?
N41 C40 H40 109.2 . . ?
N41 C40 C39 108.1(2) . . ?
C44 C40 H40 109.2 . . ?
C39 C40 C44 113.7(2) . . ?
C39 C40 H40 109.2 . . ?
N42 C43 C44 106.46(18) . . ?
N42 C43 H43 109.8 . . ?
C44 C43 H43 109.8 . . ?
C47 C43 N42 110.1(2) . . ?
C47 C43 C44 110.8(2) . . ?
C47 C43 H43 109.8 . . ?
C38 C33 C39 119.0(3) . . ?
C38 C33 C34 119.1(3) . . ?
C34 C33 C39 121.9(3) . . ?
C6 C1 C7 122.1(3) . . ?
C2 C1 C6 118.2(3) . . ?
C2 C1 C7 119.7(3) . . ?
N10 C11 C12 103.5(2) . . ?
N10 C11 H11 109.9 . . ?
N10 C11 C15 109.5(2) . . ?
C12 C11 H11 109.9 . . ?
C12 C11 C15 114.0(2) . . ?
C15 C11 H11 109.9 . . ?
F16 C15 F17 106.3(3) . . ?
F16 C15 F18 105.6(3) . . ?
F16 C15 C11 110.6(3) . . ?
F17 C15 F18 107.1(3) . . ?
F17 C15 C11 113.3(3) . . ?
F18 C15 C11 113.5(3) . . ?
C40 C39 C33 110.6(2) . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
F48 C47 C43 110.9(3) . . ?
F49 C47 F48 107.2(3) . . ?
F49 C47 C43 112.5(3) . . ?
F50 C47 F48 108.7(3) . . ?
F50 C47 F49 107.7(3) . . ?
F50 C47 C43 109.8(3) . . ?
C1 C6 H6 118.3 . . ?
C1 C6 C5 123.4(3) . . ?
C5 C6 H6 118.3 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C1 C7 C8 112.2(2) . . ?
C1 C7 H7A 109.2 . . ?
C1 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C59 C64 H64 119.4 . . ?
C59 C64 C63 121.2(3) . . ?
C63 C64 H64 119.4 . . ?
C6 C5 C26 122.6(4) . . ?
C4 C5 C6 116.1(4) . . ?
C4 C5 C26 121.4(4) . . ?
C33 C38 H38 119.9 . . ?
C33 C38 C37 120.2(4) . . ?
C37 C38 H38 119.9 . . ?
C38 C37 C36 119.0(4) . . ?
C38 C37 C58 119.4(4) . . ?
C36 C37 C58 121.6(4) . . ?
O52 C53 C54 103.0(2) . . ?
C56 C53 O52 108.3(3) . . ?
C56 C53 C54 111.5(3) . . ?
C56 C53 C55 112.7(4) . . ?
C55 C53 O52 110.6(3) . . ?
C55 C53 C54 110.3(3) . . ?
C27 C32 H32 120.3 . . ?
C27 C32 C31 119.4(3) . . ?
C31 C32 H32 120.3 . . ?
O20 C21 C22 100.6(2) . . ?
O20 C21 C24 110.1(3) . . ?
O20 C21 C23 108.8(3) . . ?
C22 C21 C24 109.2(3) . . ?
C22 C21 C23 112.8(3) . . ?
C24 C21 C23 114.4(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.4(4) . . ?
C29 C28 H28 119.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C59 C60 H60 119.8 . . ?
C59 C60 C61 120.5(4) . . ?
C61 C60 H60 119.8 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.5(4) . . ?
C35 C34 H34 119.3 . . ?
C31 C30 H30 120.2 . . ?
C31 C30 C29 119.7(3) . . ?
C29 C30 H30 120.2 . . ?
C63 C62 H62 120.7 . . ?
C63 C62 C61 118.6(4) . . ?
C61 C62 H62 120.7 . . ?
C64 C63 H63 119.5 . . ?
C62 C63 C64 121.1(5) . . ?
C62 C63 H63 119.5 . . ?
C32 C31 H31 119.2 . . ?
C30 C31 C32 121.7(4) . . ?
C30 C31 H31 119.2 . . ?
C37 C36 H36 119.0 . . ?
C35 C36 C37 121.9(3) . . ?
C35 C36 H36 119.0 . . ?
C5 C4 H4 119.2 . . ?
C5 C4 C3 121.6(4) . . ?
C3 C4 H4 119.2 . . ?
C28 C29 C30 119.2(3) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C34 C35 H35 120.9 . . ?
C36 C35 C34 118.3(4) . . ?
C36 C35 H35 120.9 . . ?
C60 C61 H61 119.4 . . ?
C62 C61 C60 121.2(4) . . ?
C62 C61 H61 119.4 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C5 C26 H26A 109.5 . . ?
C5 C26 H26B 109.5 . . ?
C5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C37 C58 H58A 109.5 . . ?
C37 C58 H58B 109.5 . . ?
C37 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N42 N41 C40 C44 30.5(2) . . . . ?
N42 N41 C40 C39 -92.5(2) . . . . ?
N42 C43 C47 F48 178.6(3) . . . . ?
N42 C43 C47 F49 58.6(3) . . . . ?
N42 C43 C47 F50 -61.4(4) . . . . ?
O14 C13 C12 C8 105.2(3) . . . . ?
O14 C13 C12 C11 -13.3(4) . . . . ?
O14 C13 C27 C32 159.7(4) . . . . ?
O14 C13 C27 C28 -18.1(4) . . . . ?
N10 N9 C8 C12 30.6(2) . . . . ?
N10 N9 C8 C7 -93.6(2) . . . . ?
N10 C11 C15 F16 178.1(3) . . . . ?
N10 C11 C15 F17 58.9(3) . . . . ?
N10 C11 C15 F18 -63.5(4) . . . . ?
O46 C45 C44 C40 102.9(3) . . . . ?
O46 C45 C44 C43 -13.1(4) . . . . ?
O46 C45 C59 C64 159.0(3) . . . . ?
O46 C45 C59 C60 -18.6(4) . . . . ?
N41 N42 C51 O52 24.0(3) . . . . ?
N41 N42 C51 O57 -160.3(2) . . . . ?
N41 N42 C43 C44 17.7(3) . . . . ?
N41 N42 C43 C47 -102.5(3) . . . . ?
N41 C40 C39 C33 -67.1(3) . . . . ?
N9 N10 C19 O20 24.5(3) . . . . ?
N9 N10 C19 O25 -159.3(2) . . . . ?
N9 N10 C11 C12 17.5(2) . . . . ?
N9 N10 C11 C15 -104.5(3) . . . . ?
N9 C8 C7 C1 -69.7(3) . . . . ?
C19 O20 C21 C22 -180.0(3) . . . . ?
C19 O20 C21 C24 64.9(4) . . . . ?
C19 O20 C21 C23 -61.2(4) . . . . ?
C19 N10 N9 C8 112.5(2) . . . . ?
C19 N10 C11 C12 -128.1(2) . . . . ?
C19 N10 C11 C15 109.9(3) . . . . ?
C51 O52 C53 C54 179.7(3) . . . . ?
C51 O52 C53 C56 61.5(4) . . . . ?
C51 O52 C53 C55 -62.5(4) . . . . ?
C51 N42 N41 C40 116.6(2) . . . . ?
C51 N42 C43 C44 -129.4(2) . . . . ?
C51 N42 C43 C47 110.4(3) . . . . ?
C45 C44 C40 N41 -141.1(2) . . . . ?
C45 C44 C40 C39 -21.6(3) . . . . ?
C45 C44 C43 N42 125.6(2) . . . . ?
C45 C44 C43 C47 -114.6(3) . . . . ?
C45 C59 C64 C63 -175.6(4) . . . . ?
C45 C59 C60 C61 176.1(3) . . . . ?
C13 C12 C8 N9 -142.09(19) . . . . ?
C13 C12 C8 C7 -20.6(3) . . . . ?
C13 C12 C11 N10 123.5(2) . . . . ?
C13 C12 C11 C15 -117.6(3) . . . . ?
C13 C27 C32 C31 -175.1(4) . . . . ?
C13 C27 C28 C29 176.1(4) . . . . ?
C44 C45 C59 C64 -22.4(4) . . . . ?
C44 C45 C59 C60 160.1(3) . . . . ?
C44 C40 C39 C33 173.9(2) . . . . ?
C44 C43 C47 F48 61.0(4) . . . . ?
C44 C43 C47 F49 -59.0(3) . . . . ?
C44 C43 C47 F50 -178.9(3) . . . . ?
C12 C13 C27 C32 -21.9(4) . . . . ?
C12 C13 C27 C28 160.2(3) . . . . ?
C12 C8 C7 C1 173.9(2) . . . . ?
C12 C11 C15 F16 62.6(4) . . . . ?
C12 C11 C15 F17 -56.6(3) . . . . ?
C12 C11 C15 F18 -179.0(3) . . . . ?
C8 C12 C11 N10 2.3(2) . . . . ?
C8 C12 C11 C15 121.2(2) . . . . ?
C59 C45 C44 C40 -75.7(3) . . . . ?
C59 C45 C44 C43 168.3(2) . . . . ?
C59 C64 C63 C62 -0.7(8) . . . . ?
C59 C60 C61 C62 0.1(7) . . . . ?
C27 C13 C12 C8 -73.1(3) . . . . ?
C27 C13 C12 C11 168.4(2) . . . . ?
C27 C32 C31 C30 -2.2(8) . . . . ?
C27 C28 C29 C30 0.2(7) . . . . ?
C40 C44 C43 N42 1.7(3) . . . . ?
C40 C44 C43 C47 121.4(2) . . . . ?
C43 N42 N41 C40 -30.2(3) . . . . ?
C43 N42 C51 O52 167.8(2) . . . . ?
C43 N42 C51 O57 -16.5(3) . . . . ?
C43 C44 C40 N41 -19.5(3) . . . . ?
C43 C44 C40 C39 100.0(2) . . . . ?
C33 C38 C37 C36 -0.1(5) . . . . ?
C33 C38 C37 C58 179.4(4) . . . . ?
C33 C34 C35 C36 -0.2(7) . . . . ?
C1 C6 C5 C4 0.1(5) . . . . ?
C1 C6 C5 C26 179.6(4) . . . . ?
C1 C2 C3 C4 -1.5(7) . . . . ?
C11 N10 N9 C8 -32.0(2) . . . . ?
C11 N10 C19 O20 166.7(2) . . . . ?
C11 N10 C19 O25 -17.1(3) . . . . ?
C11 C12 C8 N9 -19.9(2) . . . . ?
C11 C12 C8 C7 101.5(2) . . . . ?
C39 C33 C38 C37 179.3(3) . . . . ?
C39 C33 C34 C35 -179.1(4) . . . . ?
C6 C1 C7 C8 -78.3(3) . . . . ?
C6 C1 C2 C3 0.5(5) . . . . ?
C6 C5 C4 C3 -1.1(6) . . . . ?
C7 C1 C6 C5 179.3(3) . . . . ?
C7 C1 C2 C3 -178.6(4) . . . . ?
C64 C59 C60 C61 -1.6(5) . . . . ?
C5 C4 C3 C2 1.9(7) . . . . ?
C38 C33 C39 C40 -77.4(3) . . . . ?
C38 C33 C34 C35 -0.3(6) . . . . ?
C38 C37 C36 C35 -0.3(6) . . . . ?
C37 C36 C35 C34 0.5(7) . . . . ?
C53 O52 C51 O57 3.7(4) . . . . ?
C53 O52 C51 N42 179.1(2) . . . . ?
C32 C27 C28 C29 -1.8(6) . . . . ?
C21 O20 C19 O25 3.1(4) . . . . ?
C21 O20 C19 N10 179.0(2) . . . . ?
C28 C27 C32 C31 2.7(6) . . . . ?
C60 C59 C64 C63 1.9(6) . . . . ?
C2 C1 C6 C5 0.2(5) . . . . ?
C2 C1 C7 C8 100.8(3) . . . . ?
C34 C33 C39 C40 101.5(4) . . . . ?
C34 C33 C38 C37 0.4(5) . . . . ?
C63 C62 C61 C60 1.1(7) . . . . ?
C31 C30 C29 C28 0.5(8) . . . . ?
C29 C30 C31 C32 0.5(8) . . . . ?
C61 C62 C63 C64 -0.8(8) . . . . ?
C26 C5 C4 C3 179.4(5) . . . . ?
C58 C37 C36 C35 -179.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.621
_oxdiff_exptl_absorpt_empirical_full_min 0.647
