# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_03971
_database_code_depnum_ccdc_archive 'CCDC 2306088'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles'
;Universidad Autonoma de MAdrid
Spain
;
_audit_update_record             
;
2024-01-12 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_audit_creation_date             2024-01-05
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.12.20 svn.rf89b8cd1 for OlexSys, GUI svn.r6697)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H36 N2 O2'
_chemical_formula_sum            'C40 H36 N2 O2'
_chemical_formula_weight         576.71
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.64280(10)
_cell_length_b                   41.4863(7)
_cell_length_c                   15.9422(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.3360(10)
_cell_angle_gamma                90
_cell_volume                     6274.09(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    28022
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      68.3460
_cell_measurement_theta_min      2.9710
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   intense
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ribbon
_exptl_crystal_F_000             2448
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.0965
1 -1 0 0.0939
1 -2 0 0.0881
0 1 0 0.0135
0 -1 0 0.0079
-1 -1 0 0.0746
-2 -3 -1 0.0698
1 -2 -3 0.0952
1 -3 -3 0.0920
-3 1 -1 0.0716
-2 3 -1 0.0682
1 -2 3 0.1129
1 -4 -4 0.0854
-1 0 5 0.0913

_exptl_crystal_recrystallization_method obtained
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            59131
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.214
_diffrn_reflns_theta_min         3.012
_diffrn_ambient_temperature      200.02
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  91.00   0.50    0.18    --   46.14-101.00 -57.00  204
  2  ω    -92.00  18.00   0.50    0.18    --  -47.39 101.00  46.00  220
  3  ω   -163.00 -85.00   0.50    1.62    --  -88.28-101.00 -57.00  156
  4  ω   -106.00 -13.00   0.50    1.62    --  -88.28 101.00  46.00  186
  5  ω     31.00  97.00   0.50    1.62    --  106.21-101.00 -57.00  132
  6  ω     31.00  97.00   0.50    1.62    --  106.21-101.00 -57.00  132
  7  ω    -22.00  34.00   0.50    0.18    --  -47.39  19.00 150.00  112
  8  ω   -122.00 -76.00   0.50    0.18    --  -47.39-125.00  60.00   92
  9  ω    -22.00  31.00   0.50    0.18    --  -47.39  19.00-120.00  106
 10  ω    -67.00 -21.00   0.50    1.62    --  -88.28  61.00 -30.00   92
 11  ω    -31.00  -6.00   0.50    1.62    --  -88.28  30.00 -30.00   50
 12  ω    -32.00  -7.00   0.50    1.62    --  -88.28  30.00   0.00   50
 13  ω    -46.00  -9.00   0.50    1.62    --  -88.28  45.00  30.00   74
 14  ω    -32.00  -7.00   0.50    1.62    --  -88.28  30.00  60.00   50
 15  ω    -96.00 -26.00   0.50    1.62    --  -88.28  77.00  60.00  140
 16  ω    -45.00  -7.00   0.50    1.62    --  -88.28  45.00-150.00   76
 17  ω    -32.00  -7.00   0.50    1.62    --  -88.28  30.00-120.00   50
 18  ω    -46.00  -7.00   0.50    1.62    --  -88.28  45.00 150.00   78
 19  ω     80.00 106.00   0.50    1.62    --  106.21 -77.00 -60.00   52
 20  ω     30.00  73.00   0.50    1.62    --  106.21 -61.00  90.00   86
 21  ω     25.00  52.00   0.50    1.62    --  106.21 -45.00 -60.00   54
 22  ω     30.00 109.00   0.50    1.62    --  106.21-125.00  60.00  158
 23  ω     25.00  53.00   0.50    1.62    --  106.21 -45.00 -90.00   56
 24  ω     25.00  53.00   0.50    1.62    --  106.21 -45.00  90.00   56
 25  ω     25.00  54.00   0.50    1.62    --  106.21 -45.00-180.00   58
 26  ω     30.00  75.00   0.50    1.62    --  106.21 -61.00  30.00   90
 27  ω     29.00  73.00   0.50    1.62    --  106.21 -61.00 150.00   88
 28  ω     45.00  74.00   0.50    1.62    --  106.21 -61.00 -60.00   58
 29  ω     25.00  50.00   0.50    1.62    --  106.21 -45.00 -30.00   50
 30  ω    100.00 151.00   0.50    1.62    --  106.21  45.00-120.00  102
 31  ω     97.00 135.00   0.50    1.62    --  106.21 101.00  46.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9847
_reflns_number_total             11446
_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 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.100a (release 06-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         11446
_refine_ls_number_restraints     515
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0531
_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)+(0.0888P)²+1.8841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1600
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34-C35 = C35-C36 = C36-C37 = C37-C38 = C38-C39 = C39-C40
 1.54 with sigma of 0.02
 N3-C52 = C52-C48 = C48-C47 = C47-C46 = C46-C51 = C51-N3
 1.39 with sigma of 0.01
 N1A-C12A = C12A-C8A = C8A-C7A = C7A-C6A = C6A-C11A = C11A-N1A
 1.39 with sigma of 0.01
 C34-C36 = C35-C37 = C36-C38 = C37-C39 = C38-C40
 2.5 with sigma of 0.04
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C33-N1 \\sim C33A-N1
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C33-N1A \\sim C33A-N1A
 with sigma of 0.02
 C1-C10 \\sim C1A-C10A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C1-C13 \\sim C1A-C13A
 with sigma of 0.02
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C36-C37 \\sim C36A-C37A
 with sigma of 0.02
 C2-C7 \\sim C2A-C7A
 with sigma of 0.02
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C38-C39 \\sim C38A-C39A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C34-C36 \\sim C34A-C36A
 with sigma of 0.04
 C6-C11 \\sim C6A-C11A
 with sigma of 0.02
 C34-N1 \\sim C34A-N1
 with sigma of 0.04
 C34-N1A \\sim C34A-N1A
 with sigma of 0.04
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C35-C37 \\sim C35A-C37A
 with sigma of 0.04
 C8-C12 \\sim C8A-C12A
 with sigma of 0.02
 C36-C38 \\sim C36A-C38A
 with sigma of 0.04
 C37-C39 \\sim C37A-C39A
 with sigma of 0.04
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C11-N1 \\sim C11A-N1A
 with sigma of 0.02
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
 C11-O1 \\sim C11A-O1A
 with sigma of 0.02
 C34A-C33A \\sim C35A-C34A \\sim C36A-C35A \\sim C37A-C36A \\sim C38A-C37A
\\sim C39A-C38A \\sim C40A-
 C39A
 with sigma of 0.001
 C12-N1 \\sim C12A-N1A
 with sigma of 0.02
 C33A-C35A \\sim C34A-C36A \\sim C38A-C40A \\sim C39A-C37A
 with sigma of 0.001
 C12-O2 \\sim C12A-O2A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15
 with sigma of 0.02
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C1-C7 \\sim C1A-C7A
 with sigma of 0.04
 C1-C9 \\sim C1A-C9A
 with sigma of 0.04
 C1-C14 \\sim C1A-C14A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C2-C8 \\sim C2A-C8A
 with sigma of 0.04
 C2-C10 \\sim C2A-C10A
 with sigma of 0.04
 C2-C13 \\sim C2A-C13A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C5-C11 \\sim C5A-C11A
 with sigma of 0.04
 C6-C8 \\sim C6A-C8A
 with sigma of 0.04
 C6-N1 \\sim C6A-N1A
 with sigma of 0.04
 C6-O1 \\sim C6A-O1A
 with sigma of 0.04
 C7-C9 \\sim C7A-C9A
 with sigma of 0.04
 C7-C11 \\sim C7A-C11A
 with sigma of 0.04
 C7-C12 \\sim C7A-C12A
 with sigma of 0.04
 C8-C10 \\sim C8A-C10A
 with sigma of 0.04
 C8-N1 \\sim C8A-N1A
 with sigma of 0.04
 C8-O2 \\sim C8A-O2A
 with sigma of 0.04
 C9-C12 \\sim C9A-C12A
 with sigma of 0.04
 C10-C13 \\sim C10A-C13A
 with sigma of 0.04
 C11-C12 \\sim C11A-C12A
 with sigma of 0.04
 C13-C15 \\sim C13A-C15
 with sigma of 0.04
 N1-O1 \\sim N1A-O1A
 with sigma of 0.04
 N1-O2 \\sim N1A-O2A
 with sigma of 0.04
 N3-C48 \\sim C52-C47 \\sim C48-C46 \\sim C47-C51 \\sim C46-N3 \\sim C51-C52
 with sigma of 0.02
 N1A-C8A \\sim C12A-C7A \\sim C8A-C6A \\sim C7A-C11A \\sim C6A-N1A \\sim
C11A-C12A
 with sigma of 0.02
 C8A-O2A \\sim O2A-N1A
 with sigma of 0.001
 C6A-O1A \\sim O1A-N1A
 with sigma of 0.001
 C34-C33 \\sim C35-C34 \\sim C36-C35 \\sim C37-C36 \\sim C38-C37 \\sim C39-C38
\\sim C40-C39
 with sigma of 0.001
 C33-C35 \\sim C34-C36
 with sigma of 0.001
 C34-C36 \\sim C35-C37
 with sigma of 0.001
 C36-C38 \\sim C37-C39
 with sigma of 0.001
 C37-C39 \\sim C38-C40
 with sigma of 0.001
3. Restrained planarity
 N3, C52, C48, C47, C46, C51
 with sigma of 0.1
 N1A, C12A, C8A, C7A, C6A, C11A
 with sigma of 0.1
 C11A, C12A, N1A, O1A, O2A
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
C37A \\sim C38A \\sim C39A \\sim C40A: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
5. Rigid body (RIGU) restrains
 C1, C35, O2, C2, C39, C3, C33, C4, C37, C5, N1, C6, C14, C7, C34, C8, C36, C9,
  C38, C10, C40, C11, O1, C12, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, O2A, C2A, C3A, C4A, C5A, N1A, C6A, C14A, C7A, C8A, C9A, C10A, C11A, O1A,
 C12A, C13A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C40, C39, C38, C37, C36, C35, C34, C33, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C1(0.75) C2(0.75) C3(0.75) H3(0.75) C4(0.75) H4(0.75) C5(0.75)
 H5(0.75) C6(0.75) C7(0.75) C8(0.75) C9(0.75) H9(0.75) C10(0.75) H10(0.75)
 C11(0.75) C12(0.75) C13(0.75) C14(0.75) C33(0.75) H33A(0.75) H33B(0.75)
 C34(0.75) H34A(0.75) H34B(0.75) C35(0.75) H35A(0.75) H35B(0.75) C36(0.75)
 H36A(0.75) H36B(0.75) C37(0.75) H37A(0.75) H37B(0.75) C38(0.75) H38A(0.75)
 H38B(0.75) C39(0.75) H39A(0.75) H39B(0.75) C40(0.75) H40A(0.75) H40B(0.75)
 H40C(0.75) N1(0.75) O1(0.75) O2(0.75) C8A(0.25) C9A(0.25) H9A(0.25) C10A(0.25)
 H10A(0.25) C1A(0.25) C2A(0.25) C7A(0.25) C6A(0.25) C5A(0.25) H5A(0.25)
 C4A(0.25) H4A(0.25) C3A(0.25) H3A(0.25) C11A(0.25) C12A(0.25) C13A(0.25)
 C14A(0.25) N1A(0.25) O1A(0.25) O2A(0.25) C34A(0.25) H34C(0.25) H34D(0.25)
 C35A(0.25) H35C(0.25) H35D(0.25) C36A(0.25) H36C(0.25) H36D(0.25) C37A(0.25)
 H37C(0.25) H37D(0.25) C38A(0.25) H38C(0.25) H38D(0.25) C39A(0.25) H39C(0.25)
 H39D(0.25) C40A(0.25) H40D(0.25) H40E(0.25) H40F(0.25) C33A(0.25) H33C(0.25)
 H33D(0.25)
7.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,
 H37B), C38(H38A,H38B), C39(H39A,H39B), C73(H73A,H73B), C74(H74A,H74B),
 C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B),
  C34A(H34C,H34D), C35A(H35C,H35D), C36A(H36C,H36D), C37A(H37C,H37D), C38A(H38C,
 H38D), C39A(H39C,H39D), C33A(H33C,H33D)
7.b Me refined with riding coordinates:
 C40(H40A,H40B,H40C), C40A(H40D,H40E,H40F)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C16(H16), C17(H17), C19(H19),
 C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C43(H43), C44(H44), C45(H45), C49(H49),
 C50(H50), C56(H56), C57(H57), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63),
  C64(H64), C65(H65), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72),
 C9A(H9A), C10A(H10A), C5A(H5A), C4A(H4A), C3A(H3A)
7.d Naphthalene refined as free rotating group:
 C8A(C9A,C10A,C1A,C2A,C7A,C6A,C5A,C4A,C3A)
7.e Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C)
;
_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
C1 C 0.6878(2) 0.30660(6) 0.80743(13) 0.0415(4) Uani 0.75 1 d D . P A 1
C2 C 0.5394(2) 0.30205(6) 0.80534(14) 0.0403(5) Uani 0.75 1 d D . P A 1
C3 C 0.4773(4) 0.27118(7) 0.8050(2) 0.0461(10) Uani 0.75 1 d D . P A 1
H3 H 0.534412 0.252458 0.806435 0.055 Uiso 0.75 1 calc R U P A 1
C4 C 0.3353(3) 0.26809(7) 0.80273(18) 0.0583(6) Uani 0.75 1 d D . P A 1
H4 H 0.294646 0.247211 0.801959 0.070 Uiso 0.75 1 calc R U P A 1
C5 C 0.2496(3) 0.29522(6) 0.80150(17) 0.0563(6) Uani 0.75 1 d D . P A 1
H5 H 0.151347 0.292746 0.800520 0.068 Uiso 0.75 1 calc R U P A 1
C6 C 0.3066(3) 0.32530(8) 0.8017(3) 0.0447(6) Uani 0.75 1 d D . P A 1
C7 C 0.4525(3) 0.32951(6) 0.80330(19) 0.0387(6) Uani 0.75 1 d D . P A 1
C8 C 0.5120(3) 0.36055(9) 0.8037(2) 0.0416(6) Uani 0.75 1 d D . P A 1
C9 C 0.6543(3) 0.36434(6) 0.80600(15) 0.0472(5) Uani 0.75 1 d D . P A 1
H9 H 0.693130 0.385413 0.807024 0.057 Uiso 0.75 1 calc R U P A 1
C10 C 0.7430(3) 0.33744(9) 0.8068(2) 0.0459(11) Uani 0.75 1 d D . P A 1
H10 H 0.840759 0.340377 0.807025 0.055 Uiso 0.75 1 calc R U P A 1
C11 C 0.2147(4) 0.35393(10) 0.8029(3) 0.0511(8) Uani 0.75 1 d D . P A 1
C12 C 0.4210(5) 0.38928(10) 0.8017(3) 0.0520(9) Uani 0.75 1 d D . P A 1
C13 C 0.7782(3) 0.27897(6) 0.81073(14) 0.0455(5) Uani 0.75 1 d D . P A 1
C14 C 0.8500(3) 0.25520(8) 0.8161(2) 0.0479(7) Uani 0.75 1 d D . P A 1
C15 C 0.9315(2) 0.22561(5) 0.81903(12) 0.0570(5) Uani 1 1 d D . . . .
C16 C 0.89509(18) 0.19857(5) 0.76795(13) 0.0577(5) Uani 1 1 d . . . . .
H16 H 0.807984 0.198307 0.729105 0.069 Uiso 1 1 calc R U . . .
C17 C 0.98364(17) 0.17207(4) 0.77278(12) 0.0520(4) Uani 1 1 d . . . . .
H17 H 0.957571 0.153900 0.737149 0.062 Uiso 1 1 calc R U . . .
C18 C 1.11085(16) 0.17217(4) 0.83001(11) 0.0456(4) Uani 1 1 d . . . . .
C19 C 1.14810(19) 0.19919(4) 0.88012(12) 0.0527(4) Uani 1 1 d . . . . .
H19 H 1.235670 0.199608 0.918511 0.063 Uiso 1 1 calc R U . . .
C20 C 1.0594(2) 0.22550(5) 0.87485(12) 0.0587(5) Uani 1 1 d . . . . .
H20 H 1.086413 0.243768 0.909924 0.070 Uiso 1 1 calc R U . . .
C21 C 1.13785(17) 0.11376(4) 0.84083(12) 0.0472(4) Uani 1 1 d . . . . .
C22 C 1.02870(18) 0.10921(5) 0.88570(12) 0.0516(4) Uani 1 1 d . . . . .
H22 H 0.993955 0.126906 0.913591 0.062 Uiso 1 1 calc R U . . .
C23 C 0.9708(2) 0.07907(5) 0.88979(14) 0.0634(5) Uani 1 1 d . . . . .
H23 H 0.895666 0.076190 0.920335 0.076 Uiso 1 1 calc R U . . .
C24 C 1.0197(2) 0.05312(5) 0.85050(17) 0.0751(6) Uani 1 1 d . . . . .
H24 H 0.979253 0.032388 0.853799 0.090 Uiso 1 1 calc R U . . .
C25 C 1.1285(2) 0.05755(5) 0.80614(19) 0.0785(7) Uani 1 1 d . . . . .
H25 H 1.163764 0.039659 0.779255 0.094 Uiso 1 1 calc R U . . .
C26 C 1.1867(2) 0.08767(5) 0.80035(15) 0.0648(5) Uani 1 1 d . . . . .
H26 H 1.260226 0.090520 0.768593 0.078 Uiso 1 1 calc R U . . .
C27 C 1.34624(16) 0.14818(4) 0.84174(11) 0.0426(3) Uani 1 1 d . . . . .
C28 C 1.44063(18) 0.12845(4) 0.89501(11) 0.0475(4) Uani 1 1 d . . . . .
H28 H 1.406506 0.113074 0.930506 0.057 Uiso 1 1 calc R U . . .
C29 C 1.58337(18) 0.13122(4) 0.89627(11) 0.0502(4) Uani 1 1 d . . . . .
H29 H 1.646886 0.117425 0.932029 0.060 Uiso 1 1 calc R U . . .
C30 C 1.63524(18) 0.15376(5) 0.84632(12) 0.0533(4) Uani 1 1 d . . . . .
H30 H 1.733844 0.155611 0.847773 0.064 Uiso 1 1 calc R U . . .
C31 C 1.54203(18) 0.17365(4) 0.79409(12) 0.0510(4) Uani 1 1 d . . . . .
H31 H 1.576962 0.189376 0.759885 0.061 Uiso 1 1 calc R U . . .
C32 C 1.39841(17) 0.17080(4) 0.79127(11) 0.0451(4) Uani 1 1 d . . . . .
H32 H 1.335178 0.184384 0.754648 0.054 Uiso 1 1 calc R U . . .
C33 C 0.1867(3) 0.41314(7) 0.80794(15) 0.0619(7) Uani 0.75 1 d D . P A 1
H33A H 0.224780 0.431796 0.780655 0.074 Uiso 0.75 1 calc R U P A 1
H33B H 0.090792 0.408679 0.776036 0.074 Uiso 0.75 1 calc R U P A 1
C34 C 0.1777(3) 0.42165(7) 0.89796(16) 0.0761(9) Uani 0.75 1 d D . P A 1
H34A H 0.133780 0.403442 0.923663 0.091 Uiso 0.75 1 calc R U P A 1
H34B H 0.274436 0.424382 0.930621 0.091 Uiso 0.75 1 calc R U P A 1
C35 C 0.0955(3) 0.45157(8) 0.9072(2) 0.1085(14) Uani 0.75 1 d D . P A 1
H35A H 0.125758 0.468609 0.870872 0.130 Uiso 0.75 1 calc R U P A 1
H35B H 0.118986 0.458970 0.967067 0.130 Uiso 0.75 1 calc R U P A 1
C36 C -0.0608(2) 0.44776(10) 0.8838(4) 0.1364(19) Uani 0.75 1 d D . P A 1
H36A H -0.090049 0.429184 0.915472 0.164 Uiso 0.75 1 calc R U P A 1
H36B H -0.085467 0.442747 0.822173 0.164 Uiso 0.75 1 calc R U P A 1
C37 C -0.1423(3) 0.47688(10) 0.9020(4) 0.1321(18) Uani 0.75 1 d D . P A 1
H37A H -0.122645 0.481185 0.964113 0.159 Uiso 0.75 1 calc R U P A 1
H37B H -0.109864 0.495782 0.872907 0.159 Uiso 0.75 1 calc R U P A 1
C38 C -0.2974(3) 0.47295(9) 0.8734(4) 0.1385(19) Uani 0.75 1 d D . P A 1
H38A H -0.329909 0.454100 0.902710 0.166 Uiso 0.75 1 calc R U P A 1
H38B H -0.317023 0.468546 0.811368 0.166 Uiso 0.75 1 calc R U P A 1
C39 C -0.3790(3) 0.50207(9) 0.8913(4) 0.1285(17) Uani 0.75 1 d D . P A 1
H39A H -0.351079 0.507996 0.952109 0.154 Uiso 0.75 1 calc R U P A 1
H39B H -0.354764 0.520335 0.856622 0.154 Uiso 0.75 1 calc R U P A 1
C40 C -0.5347(4) 0.49663(12) 0.8717(4) 0.1337(17) Uani 0.75 1 d D . P A 1
H40A H -0.583546 0.516280 0.884359 0.201 Uiso 0.75 1 calc R U P A 1
H40B H -0.563223 0.491200 0.811259 0.201 Uiso 0.75 1 calc R U P A 1
H40C H -0.559538 0.478862 0.906744 0.201 Uiso 0.75 1 calc R U P A 1
N1 N 0.2785(5) 0.38434(8) 0.8021(2) 0.0529(12) Uani 0.75 1 d D . P A 1
N2 N 1.19917(14) 0.14479(3) 0.83778(11) 0.0513(4) Uani 1 1 d . . . . .
O1 O 0.0909(2) 0.35180(6) 0.80517(19) 0.0712(6) Uani 0.75 1 d D . P A 1
O2 O 0.4664(3) 0.41643(7) 0.7985(2) 0.0720(7) Uani 0.75 1 d D . P A 1
C41 C 0.76691(17) 0.36522(4) 0.59646(11) 0.0468(4) Uani 1 1 d . . . . .
C42 C 0.61937(17) 0.36022(4) 0.59285(10) 0.0431(4) Uani 1 1 d . . . . .
C43 C 0.55444(18) 0.32963(4) 0.58313(11) 0.0468(4) Uani 1 1 d . . . . .
H43 H 0.610717 0.311124 0.578733 0.056 Uiso 1 1 calc R U . . .
C44 C 0.41336(19) 0.32594(4) 0.57990(12) 0.0531(4) Uani 1 1 d . . . . .
H44 H 0.372747 0.305016 0.573963 0.064 Uiso 1 1 calc R U . . .
C45 C 0.32778(18) 0.35288(4) 0.58529(11) 0.0486(4) Uani 1 1 d . . . . .
H45 H 0.229264 0.350216 0.582765 0.058 Uiso 1 1 calc R U . . .
C46 C 0.38659(16) 0.38324(4) 0.59427(10) 0.0416(3) Uani 1 1 d D . . . .
C47 C 0.53295(16) 0.38765(4) 0.59897(10) 0.0411(3) Uani 1 1 d D . . . .
C48 C 0.59243(16) 0.41876(4) 0.60902(11) 0.0451(4) Uani 1 1 d D . . . .
C49 C 0.73495(18) 0.42251(4) 0.61232(13) 0.0538(4) Uani 1 1 d . . . . .
H49 H 0.775158 0.443457 0.619165 0.065 Uiso 1 1 calc R U . . .
C50 C 0.82218(17) 0.39577(4) 0.60571(12) 0.0520(4) Uani 1 1 d . . . . .
H50 H 0.920308 0.398903 0.607664 0.062 Uiso 1 1 calc R U . . .
C51 C 0.29413(16) 0.41135(4) 0.59782(11) 0.0440(4) Uani 1 1 d D . . . .
C52 C 0.50214(17) 0.44709(4) 0.61416(12) 0.0481(4) Uani 1 1 d D . . . .
C53 C 0.85606(18) 0.33806(4) 0.58974(11) 0.0497(4) Uani 1 1 d . . . . .
C54 C 0.92719(17) 0.31488(4) 0.58259(11) 0.0474(4) Uani 1 1 d . . . . .
C55 C 1.00939(16) 0.28662(4) 0.57542(10) 0.0418(3) Uani 1 1 d . . . . .
C56 C 1.01052(18) 0.26117(4) 0.63274(11) 0.0512(4) Uani 1 1 d . . . . .
H56 H 0.956142 0.262705 0.676722 0.061 Uiso 1 1 calc R U . . .
C57 C 1.08930(18) 0.23385(4) 0.62654(12) 0.0513(4) Uani 1 1 d . . . . .
H57 H 1.089375 0.216832 0.666432 0.062 Uiso 1 1 calc R U . . .
C58 C 1.16846(15) 0.23106(4) 0.56239(10) 0.0411(3) Uani 1 1 d . . . . .
C59 C 1.16748(17) 0.25609(4) 0.50484(10) 0.0435(4) Uani 1 1 d . . . . .
H59 H 1.221397 0.254372 0.460676 0.052 Uiso 1 1 calc R U . . .
C60 C 1.08895(17) 0.28352(4) 0.51103(10) 0.0447(4) Uani 1 1 d . . . . .
H60 H 1.089136 0.300466 0.470964 0.054 Uiso 1 1 calc R U . . .
C61 C 1.03688(19) 0.16967(4) 0.51980(11) 0.0513(4) Uani 1 1 d . . . . .
H61 H 0.985565 0.188262 0.497576 0.062 Uiso 1 1 calc R U . . .
C62 C 0.9684(2) 0.14033(5) 0.51929(13) 0.0621(5) Uani 1 1 d . . . . .
H62 H 0.869906 0.139125 0.498329 0.075 Uiso 1 1 calc R U . . .
C63 C 1.0412(3) 0.11295(5) 0.54874(16) 0.0747(6) Uani 1 1 d . . . . .
H63 H 0.994111 0.092802 0.547724 0.090 Uiso 1 1 calc R U . . .
C64 C 1.1841(3) 0.11519(5) 0.57987(16) 0.0755(6) Uani 1 1 d . . . . .
H64 H 1.235706 0.096273 0.599060 0.091 Uiso 1 1 calc R U . . .
C65 C 1.2531(2) 0.14434(4) 0.58359(13) 0.0596(5) Uani 1 1 d . . . . .
H65 H 1.350650 0.145495 0.607355 0.071 Uiso 1 1 calc R U . . .
C66 C 1.18053(18) 0.17215(4) 0.55264(11) 0.0466(4) Uani 1 1 d . . . . .
C67 C 1.39367(16) 0.20589(4) 0.55191(10) 0.0425(3) Uani 1 1 d . . . . .
C68 C 1.46031(19) 0.18550(5) 0.50261(11) 0.0545(4) Uani 1 1 d . . . . .
H68 H 1.408593 0.168830 0.470115 0.065 Uiso 1 1 calc R U . . .
C69 C 1.6026(2) 0.18952(6) 0.50090(14) 0.0666(6) Uani 1 1 d . . . . .
H69 H 1.647941 0.175333 0.467618 0.080 Uiso 1 1 calc R U . . .
C70 C 1.6790(2) 0.21374(6) 0.54662(15) 0.0683(6) Uani 1 1 d . . . . .
H70 H 1.776366 0.216277 0.544995 0.082 Uiso 1 1 calc R U . . .
C71 C 1.61327(19) 0.23417(5) 0.59457(13) 0.0587(5) Uani 1 1 d . . . . .
H71 H 1.665194 0.251102 0.625788 0.070 Uiso 1 1 calc R U . . .
C72 C 1.47149(17) 0.23029(4) 0.59783(11) 0.0470(4) Uani 1 1 d . . . . .
H72 H 1.427265 0.244454 0.631765 0.056 Uiso 1 1 calc R U . . .
C73 C 0.2669(2) 0.47035(4) 0.60761(14) 0.0574(5) Uani 1 1 d . . . . .
H73A H 0.316283 0.485491 0.650938 0.069 Uiso 1 1 calc R U . . .
H73B H 0.178394 0.463655 0.625897 0.069 Uiso 1 1 calc R U . . .
C74 C 0.2312(2) 0.48759(5) 0.52368(14) 0.0603(5) Uani 1 1 d . . . . .
H74A H 0.320122 0.493634 0.504839 0.072 Uiso 1 1 calc R U . . .
H74B H 0.180825 0.507771 0.532316 0.072 Uiso 1 1 calc R U . . .
C75 C 0.14120(19) 0.46832(5) 0.45296(14) 0.0590(5) Uani 1 1 d . . . . .
H75A H 0.192478 0.448427 0.442894 0.071 Uiso 1 1 calc R U . . .
H75B H 0.053037 0.461830 0.471999 0.071 Uiso 1 1 calc R U . . .
C76 C 0.1038(2) 0.48670(5) 0.36952(15) 0.0684(6) Uani 1 1 d . . . . .
H76A H 0.191453 0.495517 0.354285 0.082 Uiso 1 1 calc R U . . .
H76B H 0.042705 0.505141 0.378008 0.082 Uiso 1 1 calc R U . . .
C77 C 0.0282(2) 0.46625(7) 0.29485(16) 0.0823(7) Uani 1 1 d . . . . .
H77A H -0.047560 0.453790 0.314374 0.099 Uiso 1 1 calc R U . . .
H77B H -0.016843 0.480887 0.248890 0.099 Uiso 1 1 calc R U . . .
C78 C 0.1229(3) 0.44304(6) 0.25820(16) 0.0786(7) Uani 1 1 d . . . . .
H78A H 0.199154 0.455601 0.239454 0.094 Uiso 1 1 calc R U . . .
H78B H 0.167541 0.428451 0.304377 0.094 Uiso 1 1 calc R U . . .
C79 C 0.0523(3) 0.42266(10) 0.18415(19) 0.1123(11) Uani 1 1 d . . . . .
H79A H 0.004306 0.437133 0.138653 0.135 Uiso 1 1 calc R U . . .
H79B H -0.020986 0.409262 0.203382 0.135 Uiso 1 1 calc R U . . .
C80 C 0.1509(5) 0.40076(9) 0.1466(2) 0.1278(13) Uani 1 1 d . . . . .
H80A H 0.099163 0.390384 0.095165 0.192 Uiso 1 1 calc R U . . .
H80B H 0.188467 0.384220 0.188496 0.192 Uiso 1 1 calc R U . . .
H80C H 0.228764 0.413477 0.131997 0.192 Uiso 1 1 calc R U . . .
N3 N 0.35618(13) 0.44176(3) 0.60445(9) 0.0458(3) Uani 1 1 d D . . . .
N4 N 1.24826(14) 0.20249(3) 0.55525(10) 0.0489(3) Uani 1 1 d . . . . .
O3 O 0.16709(12) 0.40857(3) 0.59376(9) 0.0579(3) Uani 1 1 d . . . . .
O4 O 0.54925(14) 0.47422(3) 0.62478(11) 0.0666(4) Uani 1 1 d . . . . .
C8A C 0.3596(4) 0.32695(11) 0.8013(4) 0.044(2) Uani 0.25 1 d DG . P A 2
C9A C 0.3396(4) 0.29376(12) 0.7980(4) 0.0563(17) Uani 0.25 1 d DG . P A 2
H9A H 0.248077 0.285035 0.796252 0.068 Uiso 0.25 1 calc R U P A 2
C10A C 0.4537(5) 0.27334(10) 0.7972(3) 0.064(5) Uani 0.25 1 d DG . P A 2
H10A H 0.440041 0.250657 0.794878 0.076 Uiso 0.25 1 calc R U P A 2
C1A C 0.5876(5) 0.28611(9) 0.7997(3) 0.0532(17) Uani 0.25 1 d DG . P A 2
C2A C 0.6075(3) 0.31930(9) 0.8030(2) 0.0510(15) Uani 0.25 1 d DG . P A 2
C7A C 0.4935(3) 0.33972(9) 0.8039(3) 0.040(2) Uani 0.25 1 d DG . P A 2
C6A C 0.5134(4) 0.37291(9) 0.8072(4) 0.050(3) Uani 0.25 1 d DG . P A 2
C5A C 0.6474(5) 0.38568(10) 0.8097(4) 0.0599(18) Uani 0.25 1 d DG . P A 2
H5A H 0.661011 0.408367 0.812037 0.072 Uiso 0.25 1 calc R U P A 2
C4A C 0.7614(4) 0.36526(12) 0.8089(4) 0.0615(19) Uani 0.25 1 d DG . P A 2
H4A H 0.852978 0.373990 0.810664 0.074 Uiso 0.25 1 calc R U P A 2
C3A C 0.7415(3) 0.33207(12) 0.8056(3) 0.053(4) Uani 0.25 1 d DG . P A 2
H3A H 0.819438 0.318115 0.805026 0.064 Uiso 0.25 1 calc R U P A 2
C11A C 0.3964(9) 0.3941(2) 0.8044(6) 0.059(4) Uani 0.25 1 d D . P A 2
C12A C 0.2407(9) 0.3474(2) 0.7998(6) 0.060(3) Uani 0.25 1 d D . P A 2
C13A C 0.7068(9) 0.2636(2) 0.8002(5) 0.0521(16) Uani 0.25 1 d D . P A 2
C14A C 0.8009(9) 0.2446(2) 0.8030(7) 0.050(2) Uani 0.25 1 d D . P A 2
N1A N 0.2621(9) 0.38100(19) 0.8017(5) 0.061(4) Uani 0.25 1 d D . P A 2
O1A O 0.4162(8) 0.4239(2) 0.8061(7) 0.091(3) Uani 0.25 1 d D . P A 2
O2A O 0.1179(8) 0.33531(17) 0.7974(5) 0.081(2) Uani 0.25 1 d D . P A 2
C34A C 0.1004(10) 0.4110(2) 0.8712(5) 0.088(3) Uiso 0.25 1 d D . P A 2
H34C H 0.066300 0.391555 0.897410 0.105 Uiso 0.25 1 calc R U P A 2
H34D H 0.184102 0.419208 0.910539 0.105 Uiso 0.25 1 calc R U P A 2
C35A C -0.0114(13) 0.4359(3) 0.8596(8) 0.124(5) Uiso 0.25 1 d D . P A 2
H35C H -0.088167 0.429290 0.812865 0.149 Uiso 0.25 1 calc R U P A 2
H35D H 0.027916 0.456484 0.843175 0.149 Uiso 0.25 1 calc R U P A 2
C36A C -0.0696(14) 0.4406(5) 0.9386(8) 0.190(11) Uiso 0.25 1 d D . P A 2
H36C H -0.007878 0.455844 0.976005 0.228 Uiso 0.25 1 calc R U P A 2
H36D H -0.067002 0.419787 0.968999 0.228 Uiso 0.25 1 calc R U P A 2
C37A C -0.2156(14) 0.4532(3) 0.9247(14) 0.183(5) Uiso 0.25 1 d D U P A 2
H37C H -0.276670 0.438221 0.886024 0.220 Uiso 0.25 1 calc R U P A 2
H37D H -0.248879 0.453091 0.979930 0.220 Uiso 0.25 1 calc R U P A 2
C38A C -0.2339(16) 0.4860(3) 0.8883(12) 0.184(5) Uiso 0.25 1 d D U P A 2
H38C H -0.281352 0.484686 0.827896 0.221 Uiso 0.25 1 calc R U P A 2
H38D H -0.140240 0.496007 0.889837 0.221 Uiso 0.25 1 calc R U P A 2
C39A C -0.3185(16) 0.5065(4) 0.9360(10) 0.186(5) Uiso 0.25 1 d D U P A 2
H39C H -0.338486 0.494544 0.986161 0.223 Uiso 0.25 1 calc R U P A 2
H39D H -0.263634 0.526017 0.956849 0.223 Uiso 0.25 1 calc R U P A 2
C40A C -0.4531(16) 0.5164(5) 0.8820(14) 0.187(5) Uiso 0.25 1 d D U P A 2
H40D H -0.506537 0.529884 0.915343 0.281 Uiso 0.25 1 calc R U P A 2
H40E H -0.433607 0.528587 0.832802 0.281 Uiso 0.25 1 calc R U P A 2
H40F H -0.508400 0.497139 0.862091 0.281 Uiso 0.25 1 calc R U P A 2
C33A C 0.1411(11) 0.4021(3) 0.7891(6) 0.076(3) Uiso 0.25 1 d D . P A 2
H33C H 0.060916 0.391138 0.752546 0.091 Uiso 0.25 1 calc R U P A 2
H33D H 0.163048 0.421839 0.759244 0.091 Uiso 0.25 1 calc R U P A 2


_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
C1 C2 1.438(3) . ?
C1 C10 1.386(4) . ?
C1 C13 1.435(3) . ?
C2 C3 1.413(4) . ?
C2 C7 1.411(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.369(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.363(4) . ?
C6 C7 1.414(4) . ?
C6 C11 1.484(4) . ?
C7 C8 1.410(4) . ?
C8 C9 1.375(4) . ?
C8 C12 1.477(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.404(4) . ?
C10 H10 0.9500 . ?
C11 N1 1.405(5) . ?
C11 O1 1.204(5) . ?
C12 N1 1.391(5) . ?
C12 O2 1.212(5) . ?
C13 C14 1.199(4) . ?
C14 C15 1.454(3) . ?
C15 C16 1.394(3) . ?
C15 C20 1.386(3) . ?
C15 C14A 1.467(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(2) . ?
C18 C19 1.386(3) . ?
C18 N2 1.412(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(2) . ?
C21 C26 1.385(3) . ?
C21 N2 1.421(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.371(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(2) . ?
C27 C32 1.388(2) . ?
C27 N2 1.415(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(2) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.4958(18) . ?
C33 N1 1.499(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.4935(18) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.4951(19) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.4978(19) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.4928(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.4961(19) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.4955(19) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.429(2) . ?
C41 C50 1.373(3) . ?
C41 C53 1.433(2) . ?
C42 C43 1.411(2) . ?
C42 C47 1.424(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.361(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.401(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.378(2) . ?
C46 C47 1.412(2) . ?
C46 C51 1.475(2) . ?
C47 C48 1.410(2) . ?
C48 C49 1.375(2) . ?
C48 C52 1.474(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.407(2) . ?
C50 H50 0.9500 . ?
C51 N3 1.392(2) . ?
C51 O3 1.2205(19) . ?
C52 N3 1.406(2) . ?
C52 O4 1.214(2) . ?
C53 C54 1.199(2) . ?
C54 C55 1.431(2) . ?
C55 C56 1.395(2) . ?
C55 C60 1.393(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.378(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.386(2) . ?
C58 C59 1.385(2) . ?
C58 N4 1.4287(19) . ?
C59 H59 0.9500 . ?
C59 C60 1.380(2) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.384(3) . ?
C61 C66 1.394(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.373(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.381(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.376(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.393(2) . ?
C66 N4 1.415(2) . ?
C67 C68 1.388(2) . ?
C67 C72 1.388(2) . ?
C67 N4 1.420(2) . ?
C68 H68 0.9500 . ?
C68 C69 1.387(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.375(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.370(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.387(2) . ?
C72 H72 0.9500 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.502(3) . ?
C73 N3 1.472(2) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.521(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.519(3) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.535(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.514(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.511(4) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.514(5) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C8A C9A 1.3900 . ?
C8A C7A 1.3900 . ?
C8A C12A 1.422(7) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9500 . ?
C10A C1A 1.3900 . ?
C1A C2A 1.3900 . ?
C1A C13A 1.480(7) . ?
C2A C7A 1.3900 . ?
C2A C3A 1.3900 . ?
C7A C6A 1.3900 . ?
C6A C5A 1.3900 . ?
C6A C11A 1.425(7) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C11A N1A 1.398(8) . ?
C11A O1A 1.250(12) . ?
C12A N1A 1.410(8) . ?
C12A O2A 1.279(11) . ?
C13A C14A 1.198(10) . ?
N1A C33A 1.443(14) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.480(5) . ?
C34A C33A 1.480(5) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.480(5) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C36A C37A 1.480(5) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.480(5) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.480(5) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.480(5) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?

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
C10 C1 C2 120.2(2) . . ?
C10 C1 C13 120.4(2) . . ?
C13 C1 C2 119.4(2) . . ?
C3 C2 C1 122.6(2) . . ?
C7 C2 C1 118.6(2) . . ?
C7 C2 C3 118.8(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 C11 119.4(3) . . ?
C7 C6 C11 119.7(3) . . ?
C2 C7 C6 119.0(3) . . ?
C8 C7 C2 119.9(3) . . ?
C8 C7 C6 121.1(3) . . ?
C7 C8 C12 119.8(3) . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 C12 119.6(3) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C1 C10 C9 120.0(2) . . ?
C1 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
N1 C11 C6 117.1(3) . . ?
O1 C11 C6 122.6(4) . . ?
O1 C11 N1 120.3(4) . . ?
N1 C12 C8 117.7(3) . . ?
O2 C12 C8 122.2(4) . . ?
O2 C12 N1 120.1(4) . . ?
C14 C13 C1 176.9(3) . . ?
C13 C14 C15 177.0(4) . . ?
C16 C15 C14 125.6(2) . . ?
C16 C15 C14A 102.2(4) . . ?
C20 C15 C14 116.0(2) . . ?
C20 C15 C16 118.32(16) . . ?
C20 C15 C14A 138.7(5) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.22(18) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.73(18) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 N2 120.14(16) . . ?
C19 C18 C17 119.16(16) . . ?
C19 C18 N2 120.69(16) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.73(18) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.83(19) . . ?
C19 C20 H20 119.6 . . ?
C22 C21 N2 119.99(16) . . ?
C26 C21 C22 119.09(16) . . ?
C26 C21 N2 120.91(16) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.02(19) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.05(19) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.07(19) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.7(2) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C28 C27 N2 120.57(15) . . ?
C32 C27 C28 119.03(15) . . ?
C32 C27 N2 120.39(14) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.11(16) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.87(16) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.22(15) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.50(16) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.27(15) . . ?
C31 C32 H32 119.9 . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C34 C33 N1 112.6(2) . . ?
N1 C33 H33A 109.1 . . ?
N1 C33 H33B 109.1 . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 C33 114.4(2) . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C34 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
C34 C35 C36 114.6(2) . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C35 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
C35 C36 C37 114.0(2) . . ?
H36A C36 H36B 107.6 . . ?
C37 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
C36 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 C36 112.6(2) . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C37 C38 C39 112.7(2) . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 C38 112.4(2) . . ?
C40 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C11 N1 C33 116.8(4) . . ?
C12 N1 C11 124.6(3) . . ?
C12 N1 C33 118.5(3) . . ?
C18 N2 C21 118.92(13) . . ?
C18 N2 C27 120.52(13) . . ?
C27 N2 C21 120.55(13) . . ?
C42 C41 C53 119.30(16) . . ?
C50 C41 C42 120.20(15) . . ?
C50 C41 C53 120.50(15) . . ?
C43 C42 C41 123.64(15) . . ?
C43 C42 C47 118.20(14) . . ?
C47 C42 C41 118.16(15) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 C42 121.75(15) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.25(16) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 119.97(15) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C47 120.84(15) . . ?
C45 C46 C51 119.09(14) . . ?
C47 C46 C51 120.07(14) . . ?
C46 C47 C42 118.98(14) . . ?
C48 C47 C42 120.54(14) . . ?
C48 C47 C46 120.47(14) . . ?
C47 C48 C52 120.27(14) . . ?
C49 C48 C47 119.44(15) . . ?
C49 C48 C52 120.28(15) . . ?
C48 C49 H49 119.5 . . ?
C48 C49 C50 120.99(16) . . ?
C50 C49 H49 119.5 . . ?
C41 C50 C49 120.66(15) . . ?
C41 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
N3 C51 C46 117.69(13) . . ?
O3 C51 C46 122.08(15) . . ?
O3 C51 N3 120.22(15) . . ?
N3 C52 C48 117.26(14) . . ?
O4 C52 C48 122.48(15) . . ?
O4 C52 N3 120.24(15) . . ?
C54 C53 C41 177.97(19) . . ?
C53 C54 C55 178.23(19) . . ?
C56 C55 C54 120.46(15) . . ?
C60 C55 C54 121.36(15) . . ?
C60 C55 C56 118.18(14) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 121.01(15) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.34(16) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 N4 120.24(15) . . ?
C59 C58 C57 119.14(14) . . ?
C59 C58 N4 120.61(14) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.64(14) . . ?
C60 C59 H59 119.7 . . ?
C55 C60 H60 119.7 . . ?
C59 C60 C55 120.68(15) . . ?
C59 C60 H60 119.7 . . ?
C62 C61 H61 119.7 . . ?
C62 C61 C66 120.54(17) . . ?
C66 C61 H61 119.7 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.76(19) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 H63 120.6 . . ?
C62 C63 C64 118.9(2) . . ?
C64 C63 H63 120.6 . . ?
C63 C64 H64 119.4 . . ?
C65 C64 C63 121.20(19) . . ?
C65 C64 H64 119.4 . . ?
C64 C65 H65 119.9 . . ?
C64 C65 C66 120.28(18) . . ?
C66 C65 H65 119.9 . . ?
C61 C66 N4 119.94(15) . . ?
C65 C66 C61 118.29(17) . . ?
C65 C66 N4 121.76(15) . . ?
C68 C67 N4 121.42(16) . . ?
C72 C67 C68 118.79(15) . . ?
C72 C67 N4 119.78(14) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 C67 119.84(18) . . ?
C69 C68 H68 120.1 . . ?
C68 C69 H69 119.5 . . ?
C70 C69 C68 121.01(18) . . ?
C70 C69 H69 119.5 . . ?
C69 C70 H70 120.3 . . ?
C71 C70 C69 119.36(17) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 119.8 . . ?
C70 C71 C72 120.45(19) . . ?
C72 C71 H71 119.8 . . ?
C67 C72 H72 119.7 . . ?
C71 C72 C67 120.54(16) . . ?
C71 C72 H72 119.7 . . ?
H73A C73 H73B 107.7 . . ?
C74 C73 H73A 108.9 . . ?
C74 C73 H73B 108.9 . . ?
N3 C73 H73A 108.9 . . ?
N3 C73 H73B 108.9 . . ?
N3 C73 C74 113.28(16) . . ?
C73 C74 H74A 108.6 . . ?
C73 C74 H74B 108.6 . . ?
C73 C74 C75 114.79(17) . . ?
H74A C74 H74B 107.5 . . ?
C75 C74 H74A 108.6 . . ?
C75 C74 H74B 108.6 . . ?
C74 C75 H75A 108.9 . . ?
C74 C75 H75B 108.9 . . ?
H75A C75 H75B 107.7 . . ?
C76 C75 C74 113.55(17) . . ?
C76 C75 H75A 108.9 . . ?
C76 C75 H75B 108.9 . . ?
C75 C76 H76A 108.8 . . ?
C75 C76 H76B 108.8 . . ?
C75 C76 C77 114.00(19) . . ?
H76A C76 H76B 107.6 . . ?
C77 C76 H76A 108.8 . . ?
C77 C76 H76B 108.8 . . ?
C76 C77 H77A 108.6 . . ?
C76 C77 H77B 108.6 . . ?
H77A C77 H77B 107.6 . . ?
C78 C77 C76 114.53(18) . . ?
C78 C77 H77A 108.6 . . ?
C78 C77 H77B 108.6 . . ?
C77 C78 H78A 108.3 . . ?
C77 C78 H78B 108.3 . . ?
H78A C78 H78B 107.4 . . ?
C79 C78 C77 116.0(2) . . ?
C79 C78 H78A 108.3 . . ?
C79 C78 H78B 108.3 . . ?
C78 C79 H79A 108.6 . . ?
C78 C79 H79B 108.6 . . ?
C78 C79 C80 114.7(3) . . ?
H79A C79 H79B 107.6 . . ?
C80 C79 H79A 108.6 . . ?
C80 C79 H79B 108.6 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C51 N3 C52 124.01(13) . . ?
C51 N3 C73 119.14(13) . . ?
C52 N3 C73 116.71(14) . . ?
C66 N4 C58 119.20(13) . . ?
C66 N4 C67 122.74(13) . . ?
C67 N4 C58 118.05(13) . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A C12A 118.9(4) . . ?
C7A C8A C12A 121.0(4) . . ?
C8A C9A H9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C1A C10A C9A 120.0 . . ?
C1A C10A H10A 120.0 . . ?
C10A C1A C13A 118.4(4) . . ?
C2A C1A C10A 120.0 . . ?
C2A C1A C13A 121.6(5) . . ?
C1A C2A C7A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C7A C2A C3A 120.0 . . ?
C2A C7A C8A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C7A C6A C11A 120.4(4) . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A C11A 119.5(4) . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
O1A C11A N1A 121.5(6) . . ?
N1A C12A C8A 118.3(7) . . ?
O2A C12A N1A 121.3(6) . . ?
C14A C13A C1A 177.2(9) . . ?
C13A C14A C15 168.7(10) . . ?
C11A N1A C12A 121.1(7) . . ?
C11A N1A C33A 119.4(7) . . ?
C12A N1A C33A 119.0(7) . . ?
H34C C34A H34D 108.0 . . ?
C35A C34A H34C 109.3 . . ?
C35A C34A H34D 109.3 . . ?
C35A C34A C33A 111.5(7) . . ?
C33A C34A H34C 109.3 . . ?
C33A C34A H34D 109.3 . . ?
C34A C35A H35C 109.3 . . ?
C34A C35A H35D 109.3 . . ?
C34A C35A C36A 111.5(7) . . ?
H35C C35A H35D 108.0 . . ?
C36A C35A H35C 109.3 . . ?
C36A C35A H35D 109.3 . . ?
C35A C36A H36C 108.6 . . ?
C35A C36A H36D 108.6 . . ?
C35A C36A C37A 114.5(12) . . ?
H36C C36A H36D 107.6 . . ?
C37A C36A H36C 108.6 . . ?
C37A C36A H36D 108.6 . . ?
C36A C37A H37C 108.5 . . ?
C36A C37A H37D 108.5 . . ?
H37C C37A H37D 107.5 . . ?
C38A C37A C36A 115.2(13) . . ?
C38A C37A H37C 108.5 . . ?
C38A C37A H37D 108.5 . . ?
C37A C38A H38C 109.3 . . ?
C37A C38A H38D 109.3 . . ?
C37A C38A C39A 111.5(7) . . ?
H38C C38A H38D 108.0 . . ?
C39A C38A H38C 109.3 . . ?
C39A C38A H38D 109.3 . . ?
C38A C39A H39C 109.3 . . ?
C38A C39A H39D 109.3 . . ?
H39C C39A H39D 108.0 . . ?
C40A C39A C38A 111.5(7) . . ?
C40A C39A H39C 109.3 . . ?
C40A C39A H39D 109.3 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
N1A C33A C34A 111.3(7) . . ?
N1A C33A H33C 109.4 . . ?
N1A C33A H33D 109.4 . . ?
C34A C33A H33C 109.4 . . ?
C34A C33A H33D 109.4 . . ?
H33C C33A H33D 108.0 . . ?

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
C1 C2 C3 C4 -179.8(3) . . . . ?
C1 C2 C7 C6 -179.7(2) . . . . ?
C1 C2 C7 C8 -0.3(4) . . . . ?
C2 C1 C10 C9 1.3(4) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C2 C7 C8 C9 0.1(4) . . . . ?
C2 C7 C8 C12 -179.9(3) . . . . ?
C3 C2 C7 C6 0.5(4) . . . . ?
C3 C2 C7 C8 179.9(3) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C7 -0.1(5) . . . . ?
C4 C5 C6 C11 -178.2(3) . . . . ?
C5 C6 C7 C2 -0.4(4) . . . . ?
C5 C6 C7 C8 -179.9(3) . . . . ?
C5 C6 C11 N1 -179.4(3) . . . . ?
C5 C6 C11 O1 1.3(6) . . . . ?
C6 C7 C8 C9 179.5(3) . . . . ?
C6 C7 C8 C12 -0.5(5) . . . . ?
C6 C11 N1 C12 -1.0(6) . . . . ?
C6 C11 N1 C33 -176.9(3) . . . . ?
C7 C2 C3 C4 0.1(4) . . . . ?
C7 C6 C11 N1 2.5(5) . . . . ?
C7 C6 C11 O1 -176.9(3) . . . . ?
C7 C8 C9 C10 0.8(4) . . . . ?
C7 C8 C12 N1 2.0(5) . . . . ?
C7 C8 C12 O2 -177.0(3) . . . . ?
C8 C9 C10 C1 -1.5(4) . . . . ?
C8 C12 N1 C11 -1.2(6) . . . . ?
C8 C12 N1 C33 174.6(3) . . . . ?
C9 C8 C12 N1 -178.0(3) . . . . ?
C9 C8 C12 O2 3.0(5) . . . . ?
C10 C1 C2 C3 179.4(3) . . . . ?
C10 C1 C2 C7 -0.4(4) . . . . ?
C11 C6 C7 C2 177.7(3) . . . . ?
C11 C6 C7 C8 -1.7(5) . . . . ?
C12 C8 C9 C10 -179.2(3) . . . . ?
C13 C1 C2 C3 -1.0(3) . . . . ?
C13 C1 C2 C7 179.1(2) . . . . ?
C13 C1 C10 C9 -178.2(2) . . . . ?
C14 C15 C16 C17 176.7(2) . . . . ?
C14 C15 C20 C19 -177.2(2) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C16 C15 C20 C19 -0.4(3) . . . . ?
C16 C15 C14A C13A 177(5) . . . . ?
C16 C17 C18 C19 -1.3(3) . . . . ?
C16 C17 C18 N2 177.50(15) . . . . ?
C17 C18 C19 C20 1.3(3) . . . . ?
C17 C18 N2 C21 -43.8(2) . . . . ?
C17 C18 N2 C27 135.70(17) . . . . ?
C18 C19 C20 C15 -0.4(3) . . . . ?
C19 C18 N2 C21 135.04(18) . . . . ?
C19 C18 N2 C27 -45.5(2) . . . . ?
C20 C15 C16 C17 0.4(3) . . . . ?
C20 C15 C14A C13A 8(6) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C22 C21 C26 C25 -1.1(3) . . . . ?
C22 C21 N2 C18 -39.1(2) . . . . ?
C22 C21 N2 C27 141.43(17) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
C24 C25 C26 C21 1.3(4) . . . . ?
C26 C21 C22 C23 0.2(3) . . . . ?
C26 C21 N2 C18 141.72(19) . . . . ?
C26 C21 N2 C27 -37.7(3) . . . . ?
C27 C28 C29 C30 1.1(3) . . . . ?
C28 C27 C32 C31 0.0(3) . . . . ?
C28 C27 N2 C18 142.12(17) . . . . ?
C28 C27 N2 C21 -38.4(2) . . . . ?
C28 C29 C30 C31 -0.4(3) . . . . ?
C29 C30 C31 C32 -0.6(3) . . . . ?
C30 C31 C32 C27 0.8(3) . . . . ?
C32 C27 C28 C29 -0.9(3) . . . . ?
C32 C27 N2 C18 -39.2(2) . . . . ?
C32 C27 N2 C21 140.30(17) . . . . ?
C33 C34 C35 C36 75.5(5) . . . . ?
C34 C33 N1 C11 85.1(4) . . . . ?
C34 C33 N1 C12 -91.1(4) . . . . ?
C34 C35 C36 C37 173.8(4) . . . . ?
C35 C36 C37 C38 176.7(5) . . . . ?
C36 C37 C38 C39 -179.8(5) . . . . ?
C37 C38 C39 C40 -173.4(5) . . . . ?
N1 C33 C34 C35 175.9(3) . . . . ?
N2 C18 C19 C20 -177.56(16) . . . . ?
N2 C21 C22 C23 -178.97(17) . . . . ?
N2 C21 C26 C25 178.1(2) . . . . ?
N2 C27 C28 C29 177.83(16) . . . . ?
N2 C27 C32 C31 -178.78(16) . . . . ?
O1 C11 N1 C12 178.3(3) . . . . ?
O1 C11 N1 C33 2.4(6) . . . . ?
O2 C12 N1 C11 177.9(3) . . . . ?
O2 C12 N1 C33 -6.3(6) . . . . ?
C41 C42 C43 C44 -179.92(17) . . . . ?
C41 C42 C47 C46 179.07(15) . . . . ?
C41 C42 C47 C48 -0.5(2) . . . . ?
C42 C41 C50 C49 0.4(3) . . . . ?
C42 C43 C44 C45 0.7(3) . . . . ?
C42 C47 C48 C49 0.4(2) . . . . ?
C42 C47 C48 C52 179.19(15) . . . . ?
C43 C42 C47 C46 -0.6(2) . . . . ?
C43 C42 C47 C48 179.79(15) . . . . ?
C43 C44 C45 C46 -0.3(3) . . . . ?
C44 C45 C46 C47 -0.6(3) . . . . ?
C44 C45 C46 C51 178.59(16) . . . . ?
C45 C46 C47 C42 1.1(2) . . . . ?
C45 C46 C47 C48 -179.35(15) . . . . ?
C45 C46 C51 N3 -178.20(15) . . . . ?
C45 C46 C51 O3 0.6(3) . . . . ?
C46 C47 C48 C49 -179.15(16) . . . . ?
C46 C47 C48 C52 -0.4(2) . . . . ?
C46 C51 N3 C52 -4.8(2) . . . . ?
C46 C51 N3 C73 179.62(15) . . . . ?
C47 C42 C43 C44 -0.3(2) . . . . ?
C47 C46 C51 N3 1.0(2) . . . . ?
C47 C46 C51 O3 179.83(16) . . . . ?
C47 C48 C49 C50 0.1(3) . . . . ?
C47 C48 C52 N3 -3.1(2) . . . . ?
C47 C48 C52 O4 178.25(18) . . . . ?
C48 C49 C50 C41 -0.5(3) . . . . ?
C48 C52 N3 C51 5.8(2) . . . . ?
C48 C52 N3 C73 -178.54(16) . . . . ?
C49 C48 C52 N3 175.69(17) . . . . ?
C49 C48 C52 O4 -3.0(3) . . . . ?
C50 C41 C42 C43 179.76(17) . . . . ?
C50 C41 C42 C47 0.1(2) . . . . ?
C51 C46 C47 C42 -178.15(14) . . . . ?
C51 C46 C47 C48 1.4(2) . . . . ?
C52 C48 C49 C50 -178.67(17) . . . . ?
C53 C41 C42 C43 0.2(3) . . . . ?
C53 C41 C42 C47 -179.49(15) . . . . ?
C53 C41 C50 C49 180.00(17) . . . . ?
C54 C55 C56 C57 -179.95(17) . . . . ?
C54 C55 C60 C59 -179.88(15) . . . . ?
C55 C56 C57 C58 -0.5(3) . . . . ?
C56 C55 C60 C59 -0.5(2) . . . . ?
C56 C57 C58 C59 0.1(3) . . . . ?
C56 C57 C58 N4 -178.99(16) . . . . ?
C57 C58 C59 C60 0.0(2) . . . . ?
C57 C58 N4 C66 52.2(2) . . . . ?
C57 C58 N4 C67 -127.18(17) . . . . ?
C58 C59 C60 C55 0.2(2) . . . . ?
C59 C58 N4 C66 -126.89(17) . . . . ?
C59 C58 N4 C67 53.7(2) . . . . ?
C60 C55 C56 C57 0.7(3) . . . . ?
C61 C62 C63 C64 0.7(4) . . . . ?
C61 C66 N4 C58 28.4(2) . . . . ?
C61 C66 N4 C67 -152.22(16) . . . . ?
C62 C61 C66 C65 0.9(3) . . . . ?
C62 C61 C66 N4 -177.99(17) . . . . ?
C62 C63 C64 C65 1.5(4) . . . . ?
C63 C64 C65 C66 -2.6(4) . . . . ?
C64 C65 C66 C61 1.3(3) . . . . ?
C64 C65 C66 N4 -179.8(2) . . . . ?
C65 C66 N4 C58 -150.45(18) . . . . ?
C65 C66 N4 C67 28.9(3) . . . . ?
C66 C61 C62 C63 -1.9(3) . . . . ?
C67 C68 C69 C70 -0.8(3) . . . . ?
C68 C67 C72 C71 -0.1(3) . . . . ?
C68 C67 N4 C58 -144.87(17) . . . . ?
C68 C67 N4 C66 35.8(2) . . . . ?
C68 C69 C70 C71 0.0(3) . . . . ?
C69 C70 C71 C72 0.7(3) . . . . ?
C70 C71 C72 C67 -0.7(3) . . . . ?
C72 C67 C68 C69 0.8(3) . . . . ?
C72 C67 N4 C58 34.3(2) . . . . ?
C72 C67 N4 C66 -145.07(17) . . . . ?
C73 C74 C75 C76 178.56(16) . . . . ?
C74 C73 N3 C51 -100.39(19) . . . . ?
C74 C73 N3 C52 83.7(2) . . . . ?
C74 C75 C76 C77 173.08(17) . . . . ?
C75 C76 C77 C78 -75.0(2) . . . . ?
C76 C77 C78 C79 -179.6(2) . . . . ?
C77 C78 C79 C80 177.5(3) . . . . ?
N3 C73 C74 C75 64.8(2) . . . . ?
N4 C58 C59 C60 179.14(15) . . . . ?
N4 C67 C68 C69 -179.98(17) . . . . ?
N4 C67 C72 C71 -179.31(16) . . . . ?
O3 C51 N3 C52 176.35(16) . . . . ?
O3 C51 N3 C73 0.8(2) . . . . ?
O4 C52 N3 C51 -175.46(17) . . . . ?
O4 C52 N3 C73 0.2(3) . . . . ?
C8A C9A C10A C1A 0.0 . . . . ?
C8A C7A C6A C5A 180.0 . . . . ?
C8A C7A C6A C11A -2.7(7) . . . . ?
C8A C12A N1A C11A 0.5(13) . . . . ?
C8A C12A N1A C33A 172.0(7) . . . . ?
C9A C8A C7A C2A 0.0 . . . . ?
C9A C8A C7A C6A 180.0 . . . . ?
C9A C8A C12A N1A -178.9(5) . . . . ?
C9A C8A C12A O2A 1.6(9) . . . . ?
C9A C10A C1A C2A 0.0 . . . . ?
C9A C10A C1A C13A 179.0(5) . . . . ?
C10A C1A C2A C7A 0.0 . . . . ?
C10A C1A C2A C3A 180.0 . . . . ?
C1A C2A C7A C8A 0.0 . . . . ?
C1A C2A C7A C6A 180.0 . . . . ?
C1A C2A C3A C4A 180.0 . . . . ?
C2A C7A C6A C5A 0.0 . . . . ?
C2A C7A C6A C11A 177.3(7) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C7A C8A C12A N1A -0.6(9) . . . . ?
C7A C8A C12A O2A 179.9(6) . . . . ?
C7A C2A C3A C4A 0.0 . . . . ?
C7A C6A C5A C4A 0.0 . . . . ?
C7A C6A C11A N1A 2.6(10) . . . . ?
C7A C6A C11A O1A -178.9(5) . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C6A C11A N1A C12A -1.5(13) . . . . ?
C6A C11A N1A C33A -173.0(8) . . . . ?
C5A C6A C11A N1A 179.9(6) . . . . ?
C5A C6A C11A O1A -1.5(9) . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C3A C2A C7A C8A 180.0 . . . . ?
C3A C2A C7A C6A 0.0 . . . . ?
C11A C6A C5A C4A -177.3(7) . . . . ?
C11A N1A C33A C34A -96.3(10) . . . . ?
C12A C8A C9A C10A 178.4(6) . . . . ?
C12A C8A C7A C2A -178.3(6) . . . . ?
C12A C8A C7A C6A 1.7(6) . . . . ?
C12A N1A C33A C34A 92.0(11) . . . . ?
C13A C1A C2A C7A -179.0(5) . . . . ?
C13A C1A C2A C3A 1.0(5) . . . . ?
C14A C15 C16 C17 -171.2(5) . . . . ?
C14A C15 C20 C19 167.0(7) . . . . ?
O1A C11A N1A C12A 180.00(3) . . . . ?
O1A C11A N1A C33A 8.5(13) . . . . ?
O2A C12A N1A C11A 180.00(3) . . . . ?
O2A C12A N1A C33A -8.5(13) . . . . ?
C34A C35A C36A C37A -154.4(14) . . . . ?
C35A C34A C33A N1A 172.5(10) . . . . ?
C35A C36A C37A C38A -65(2) . . . . ?
C36A C37A C38A C39A -132.3(14) . . . . ?
C37A C38A C39A C40A -115.9(18) . . . . ?
C33A C34A C35A C36A 170.0(13) . . . . ?

_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
- Detector area scaling
;
####################################################################### 
# 
# 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_03803_autored
_database_code_depnum_ccdc_archive 'CCDC 2306089'
loop_
_audit_author_name
_audit_author_address
'Josefina Perles'
;Universidad Autonoma de MAdrid
Spain
;
_audit_update_record             
;
2024-01-12 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_audit_creation_date             2023-08-04
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H22 F6 N2 O2'
_chemical_formula_sum            'C40 H22 F6 N2 O2'
_chemical_formula_weight         676.59
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H22F6N2O2
_chemical_oxdiff_usercomment     'AB-1-39 250K'
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'
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'
F F 0.0727 0.0534 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   22.9998(13)
_cell_length_b                   4.7593(3)
_cell_length_c                   31.222(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.967(7)
_cell_angle_gamma                90
_cell_volume                     3301.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4170
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      65.5220
_cell_measurement_theta_min      2.8510
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.845
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'intense orange'
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ribbon
_exptl_crystal_F_000             1384
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 1 0.0944
-1 0 1 0.0084
1 0 -1 0.0075
0 -1 0 0.0970
-1 0 -1 0.0097
1 0 1 0.0118
-1 0 0 0.0099
0 0 -1 0.0083
0 0 1 0.0104
-1 1 0 0.0856
0 -1 1 0.0958

_exptl_crystal_preparation       'obtained from ethanol'
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.016
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9676 -0.9884 0.8781 0.0694 0.3189 -0.0614
-0.9892 -0.0003 1.0162 0.0025 0.0070 0.0742
0.9892 0.0003 -1.0162 -0.0025 -0.0070 -0.0742
-0.0358 -0.9859 -0.0892 0.1506 0.2794 -0.0314
-1.0034 0.0026 -0.9674 0.0812 -0.0395 0.0300
1.0034 -0.0026 0.9674 -0.0812 0.0395 -0.0300
-0.9963 0.0011 0.0244 0.0418 -0.0162 0.0521
-0.0071 0.0015 -0.9918 0.0394 -0.0233 -0.0221
0.0071 -0.0015 0.9918 -0.0394 0.0233 0.0221
-0.9605 0.9870 0.1137 -0.1088 -0.2957 0.0835
-0.0287 -0.9873 0.9026 0.1113 0.3027 -0.0093

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            40752
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         2.930
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00 123.00   0.50    7.15    --   45.64  59.00-132.00  204
  2  ω    -32.00  70.00   0.50    7.15    --   45.64 -59.00  87.00  204
  3  ω   -124.00 -23.00   0.50    7.15    --  -47.01 -59.00  87.00  202
  4  ω   -166.00 -64.00   0.50   48.83    --  -88.28 -59.00  87.00  204
  5  ω    -65.00 -11.00   0.50   48.83    --  -88.28  59.00-132.00  108
  6  ω     82.00 178.00   0.50   48.83    --  106.21  59.00-132.00  192
  7  ω     29.00  72.00   0.50   48.83    --  106.21 -59.00  87.00   86
  8  ω    -65.00  30.00   0.50    7.15    --  -47.01  59.00-132.00  190
  9  ω     14.00  41.00   0.50    7.15    --   54.00  92.00 -52.35   54
 10  ω     15.00  42.00   0.50    7.15    --   54.00  90.00 -27.05   54
 11  ω    -32.00  -6.00   0.50   48.83    --  -88.28  30.00 150.00   52
 12  ω    -47.00  -7.00   0.50   48.83    --  -88.28  45.00-150.00   80
 13  ω    -47.00  -7.00   0.50   48.83    --  -88.28  45.00  60.00   80
 14  ω    -32.00  -6.00   0.50   48.83    --  -88.28  30.00-180.00   52
 15  ω    -32.00  -6.00   0.50   48.83    --  -88.28  30.00  90.00   52
 16  ω    -32.00  -6.00   0.50   48.83    --  -88.28  30.00  30.00   52
 17  ω    -68.00 -11.00   0.50   48.83    --  -88.28  61.00-180.00  114
 18  ω   -112.00 -13.00   0.50   48.83    --  -88.28 125.00-120.00  198
 19  ω    -68.00 -11.00   0.50   48.83    --  -88.28  61.00  30.00  114
 20  ω   -120.00 -19.00   0.50   48.83    --  -95.50 136.00-146.55  202
 21  ω   -128.00 -25.00   0.50   48.83    --  -95.50 148.00  41.55  206
 22  ω   -119.00 -19.00   0.50   48.83    --  -95.50 135.00 168.58  200
 23  ω   -170.00 -69.00   0.50   48.83    --  -95.50 -67.00 -36.32  202
 24  ω   -109.00 -20.00   0.50   48.83    --  -95.50 115.00  34.02  178
 25  ω     29.00  75.00   0.50   48.83    --  106.21 -61.00 -90.00   92
 26  ω     29.00  75.00   0.50   48.83    --  106.21 -61.00 -30.00   92
 27  ω     30.00 112.00   0.50   48.83    --  106.21-125.00  60.00  164
 28  ω     33.00 105.00   0.50   48.83    --  106.21 -95.00-180.00  144
 29  ω     30.00 112.00   0.50   48.83    --  106.21-125.00   0.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0431392000
_diffrn_orient_matrix_UB_12      -0.1476427000
_diffrn_orient_matrix_UB_13      -0.0396089000
_diffrn_orient_matrix_UB_21      0.0165359000
_diffrn_orient_matrix_UB_22      -0.2861208000
_diffrn_orient_matrix_UB_23      0.0229183000
_diffrn_orient_matrix_UB_31      -0.0517120000
_diffrn_orient_matrix_UB_32      0.0316744000
_diffrn_orient_matrix_UB_33      0.0227190000
_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              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    0.955
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                4369
_reflns_number_total             11770
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 
;
 Flack x determined using 1227 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.52(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         11770
_refine_ls_number_restraints     881
_refine_ls_R_factor_all          0.2832
_refine_ls_R_factor_gt           0.1762
_refine_ls_restrained_S_all      1.013
_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)+(0.2500P)²+5.1900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4394
_refine_ls_wR_factor_ref         0.5196
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C35-C39
 1.5 with sigma of 0.02
 C39-F1A = C39-F2A = C39-F3A = C39-F1B = C39-F2B = C39-F3B
 1.3 with sigma of 0.02
 F1A-F2A = F1A-F3A = F2A-F3A = F1B-F2B = F1B-F3B = F2B-F3B
 2.25 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(F1B) = Uanis(F1A)
Uanis(F2B) = Uanis(F3B)
Uanis(F2A) = Uanis(F3A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C16(H16), C17(H17), C19(H19),
 C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C34(H34), C36(H36), C38(H38), C46(H46),
 C47(H47), C48(H48), C51(H51), C52(H52), C56(H56), C57(H57), C59(H59), C60(H60),
  C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69),
 C70(H70), C71(H71), C72(H72), C74(H74), C76(H76), C78(H78)
6.b Fitted hexagon refined as free rotating group:
 C21(C22,C23,C24,C25,C26), C27(C28,C29,C30,C31,C32), C33(C34,C35,C36,C37,C38)
;
_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
C1 C -0.0110(8) 0.115(5) 0.8636(7) 0.123(7) Uani 1 1 d . . . . .
C2 C -0.0747(8) 0.193(5) 0.8593(7) 0.117(6) Uani 1 1 d . . . . .
C3 C -0.0944(8) 0.393(4) 0.8862(7) 0.103(4) Uani 1 1 d . . . . .
C4 C -0.0515(7) 0.531(4) 0.9205(6) 0.104(4) Uani 1 1 d . . . . .
C5 C 0.0110(8) 0.470(4) 0.9258(7) 0.112(5) Uani 1 1 d . . . . .
C6 C -0.1176(7) 0.074(5) 0.8241(7) 0.121(6) Uani 1 1 d . . . . .
H6 H -0.103677 -0.048646 0.805303 0.146 Uiso 1 1 calc R U . . .
C7 C -0.1773(8) 0.119(6) 0.8148(8) 0.135(7) Uani 1 1 d . . . . .
H7 H -0.204735 0.024554 0.791773 0.163 Uiso 1 1 calc R U . . .
C8 C -0.1953(9) 0.311(5) 0.8408(8) 0.129(6) Uani 1 1 d . . . . .
H8 H -0.236611 0.353593 0.833283 0.155 Uiso 1 1 calc R U . . .
C9 C -0.1576(9) 0.460(5) 0.8795(8) 0.125(6) Uani 1 1 d . . . . .
C10 C -0.1746(9) 0.622(6) 0.9051(8) 0.137(7) Uani 1 1 d . . . . .
C11 C -0.1336(9) 0.788(5) 0.9403(7) 0.126(6) Uani 1 1 d . . . . .
H11 H -0.148117 0.923298 0.956863 0.152 Uiso 1 1 calc R U . . .
C12 C -0.0696(9) 0.732(4) 0.9478(8) 0.134(6) Uani 1 1 d . . . . .
H12 H -0.041064 0.826342 0.970192 0.160 Uiso 1 1 calc R U . . .
C13 C -0.2424(9) 0.704(5) 0.8926(9) 0.148(8) Uani 1 1 d . . . . .
C14 C -0.2898(8) 0.749(5) 0.8904(7) 0.125(7) Uani 1 1 d . . . . .
C15 C -0.3523(8) 0.832(5) 0.8872(7) 0.116(6) Uani 1 1 d . . . . .
C16 C -0.3977(9) 0.675(4) 0.8532(9) 0.141(7) Uani 1 1 d . . . . .
H16 H -0.385877 0.534379 0.836054 0.169 Uiso 1 1 calc R U . . .
C17 C -0.4554(8) 0.739(3) 0.8475(7) 0.108(5) Uani 1 1 d . . . . .
H17 H -0.484025 0.636261 0.826381 0.130 Uiso 1 1 calc R U . . .
C18 C -0.4759(7) 0.946(4) 0.8707(6) 0.099(4) Uani 1 1 d . . . . .
C19 C -0.4318(7) 1.074(4) 0.9034(6) 0.098(4) Uani 1 1 d . . . . .
H19 H -0.444006 1.196864 0.923014 0.118 Uiso 1 1 calc R U . . .
C20 C -0.3721(7) 1.034(5) 0.9091(6) 0.114(5) Uani 1 1 d . . . . .
H20 H -0.344362 1.149580 0.928693 0.136 Uiso 1 1 calc R U . . .
C21 C -0.5761(5) 0.987(3) 0.8224(3) 0.102(5) Uani 1 1 d G . . . .
C22 C -0.5573(5) 1.093(4) 0.7868(4) 0.129(7) Uani 1 1 d G . . . .
H22 H -0.517389 1.154664 0.790824 0.154 Uiso 1 1 calc R U . . .
C23 C -0.5974(7) 1.108(5) 0.7451(4) 0.25(2) Uani 1 1 d G . . . .
H23 H -0.584714 1.179478 0.720927 0.303 Uiso 1 1 calc R U . . .
C24 C -0.6564(6) 1.017(6) 0.7391(3) 0.24(2) Uani 1 1 d G . . . .
H24 H -0.683587 1.026788 0.710852 0.286 Uiso 1 1 calc R U . . .
C25 C -0.6752(5) 0.911(5) 0.7747(5) 0.200(15) Uani 1 1 d G . . . .
H25 H -0.715134 0.849281 0.770675 0.240 Uiso 1 1 calc R U . . .
C26 C -0.6351(5) 0.896(4) 0.8164(4) 0.128(7) Uani 1 1 d G . . . .
H26 H -0.647809 0.824466 0.840573 0.153 Uiso 1 1 calc R U . . .
C27 C -0.5575(5) 1.063(2) 0.9041(3) 0.082(3) Uani 1 1 d G . . . .
C28 C -0.6006(5) 1.272(2) 0.9004(4) 0.126(6) Uani 1 1 d G . . . .
H28 H -0.613777 1.372903 0.873735 0.151 Uiso 1 1 calc R U . . .
C29 C -0.6243(6) 1.332(3) 0.9360(6) 0.158(8) Uani 1 1 d G . . . .
H29 H -0.653495 1.473844 0.933509 0.189 Uiso 1 1 calc R U . . .
C30 C -0.6049(7) 1.183(4) 0.9754(4) 0.160(9) Uani 1 1 d G . . . .
H30 H -0.620896 1.223717 0.999520 0.192 Uiso 1 1 calc R U . . .
C31 C -0.5617(7) 0.974(4) 0.9791(3) 0.155(8) Uani 1 1 d G . . . .
H31 H -0.548579 0.872644 1.005758 0.186 Uiso 1 1 calc R U . . .
C32 C -0.5380(5) 0.913(3) 0.9435(4) 0.124(6) Uani 1 1 d G . . . .
H32 H -0.508861 0.771696 0.945984 0.149 Uiso 1 1 calc R U . . .
C33 C 0.0928(3) 0.239(2) 0.9025(4) 0.092(4) Uani 1 1 d G . . . .
C34 C 0.1170(4) 0.349(2) 0.8696(3) 0.108(5) Uani 1 1 d G . . . .
H34 H 0.092665 0.455679 0.846471 0.130 Uiso 1 1 calc R U . . .
C35 C 0.1771(5) 0.302(3) 0.8711(3) 0.120(6) Uani 1 1 d DG . . . .
C36 C 0.2130(3) 0.145(3) 0.9053(4) 0.110(6) Uani 1 1 d G . . . .
H36 H 0.253704 0.113463 0.906295 0.132 Uiso 1 1 calc R U . . .
C37 C 0.1889(4) 0.035(2) 0.9382(3) 0.091(4) Uani 1 1 d G . . . .
C38 C 0.1288(4) 0.082(2) 0.9368(3) 0.084(4) Uani 1 1 d G . . . .
H38 H 0.112413 0.006888 0.958994 0.101 Uiso 1 1 calc R U . . .
C39 C 0.2025(9) 0.428(4) 0.8348(7) 0.145(6) Uani 1 1 d D . . . .
C40 C 0.2267(9) -0.107(4) 0.9754(7) 0.110(4) Uani 1 1 d . . . . .
F1A F 0.1641(15) 0.556(8) 0.8029(10) 0.183(9) Uani 0.542(19) 1 d D . P A 1
F2A F 0.2473(12) 0.610(6) 0.8540(9) 0.168(7) Uani 0.542(19) 1 d D . P A 1
F3A F 0.2315(15) 0.238(5) 0.8177(10) 0.168(7) Uani 0.542(19) 1 d D . P A 1
F1B F 0.177(2) 0.676(7) 0.8248(14) 0.183(9) Uani 0.458(19) 1 d D . P A 2
F2B F 0.2606(11) 0.434(10) 0.8450(9) 0.171(8) Uani 0.458(19) 1 d D . P A 2
F3B F 0.1768(16) 0.271(8) 0.7994(9) 0.171(8) Uani 0.458(19) 1 d D . P A 2
F4 F 0.1980(5) -0.254(4) 0.9994(6) 0.191(7) Uani 1 1 d . . . . .
F5 F 0.2681(6) -0.267(3) 0.9633(5) 0.168(5) Uani 1 1 d . . . . .
F6 F 0.2619(5) 0.062(3) 1.0047(4) 0.131(3) Uani 1 1 d . . . . .
N1 N 0.0302(5) 0.269(3) 0.8987(5) 0.097(4) Uani 1 1 d . . . . .
N2 N -0.5352(5) 1.018(3) 0.8659(4) 0.093(4) Uani 1 1 d . . . . .
O1 O 0.0058(7) -0.068(4) 0.8456(5) 0.154(6) Uani 1 1 d . . . . .
O2 O 0.0529(5) 0.580(2) 0.9571(4) 0.103(3) Uani 1 1 d . . . . .
C41 C 0.0101(7) 0.070(4) 0.6299(6) 0.099(5) Uani 1 1 d . . . . .
C42 C 0.0756(7) 0.137(4) 0.6421(6) 0.102(5) Uani 1 1 d . . . . .
C43 C 0.0924(7) 0.344(4) 0.6123(7) 0.110(5) Uani 1 1 d . . . . .
C44 C 0.0497(7) 0.480(4) 0.5792(6) 0.098(4) Uani 1 1 d . . . . .
C45 C -0.0153(7) 0.422(4) 0.5696(6) 0.093(4) Uani 1 1 d . . . . .
C46 C 0.1155(8) 0.036(7) 0.6764(8) 0.152(8) Uani 1 1 d . . . . .
H46 H 0.101720 -0.078869 0.696183 0.183 Uiso 1 1 calc R U . . .
C47 C 0.1763(8) 0.087(6) 0.6853(8) 0.140(8) Uani 1 1 d . . . . .
H47 H 0.203191 -0.001563 0.709401 0.168 Uiso 1 1 calc R U . . .
C48 C 0.1967(8) 0.264(5) 0.6591(8) 0.129(6) Uani 1 1 d . . . . .
H48 H 0.238261 0.297070 0.664753 0.154 Uiso 1 1 calc R U . . .
C49 C 0.1554(7) 0.407(4) 0.6218(6) 0.107(5) Uani 1 1 d . . . . .
C50 C 0.1741(7) 0.608(4) 0.5951(7) 0.106(5) Uani 1 1 d . . . . .
C51 C 0.1334(8) 0.713(5) 0.5618(7) 0.124(7) Uani 1 1 d . . . . .
H51 H 0.146430 0.834862 0.542521 0.148 Uiso 1 1 calc R U . . .
C52 C 0.0686(7) 0.654(5) 0.5524(7) 0.117(6) Uani 1 1 d . . . . .
H52 H 0.041197 0.737468 0.528113 0.140 Uiso 1 1 calc R U . . .
C53 C 0.2368(7) 0.654(5) 0.6041(6) 0.117(6) Uani 1 1 d . . . . .
C54 C 0.2915(7) 0.703(6) 0.6086(7) 0.132(8) Uani 1 1 d . . . . .
C55 C 0.3525(7) 0.778(4) 0.6139(6) 0.102(5) Uani 1 1 d . . . . .
C56 C 0.3939(8) 0.639(4) 0.6433(7) 0.110(5) Uani 1 1 d . . . . .
H56 H 0.381180 0.501135 0.660438 0.132 Uiso 1 1 calc R U . . .
C57 C 0.4573(8) 0.686(5) 0.6504(7) 0.121(6) Uani 1 1 d . . . . .
H57 H 0.485640 0.578966 0.671015 0.146 Uiso 1 1 calc R U . . .
C58 C 0.4751(6) 0.896(4) 0.6258(6) 0.089(4) Uani 1 1 d . . . . .
C59 C 0.4298(7) 1.038(5) 0.5964(6) 0.113(5) Uani 1 1 d . . . . .
H59 H 0.440321 1.192278 0.581106 0.136 Uiso 1 1 calc R U . . .
C60 C 0.3719(7) 0.970(5) 0.5884(6) 0.121(6) Uani 1 1 d . . . . .
H60 H 0.343869 1.055520 0.564721 0.145 Uiso 1 1 calc R U . . .
C61 C 0.5755(6) 0.946(3) 0.6782(5) 0.083(4) Uani 1 1 d . . . . .
C62 C 0.5609(7) 1.061(4) 0.7130(6) 0.106(5) Uani 1 1 d . . . . .
H62 H 0.523676 1.153035 0.708705 0.127 Uiso 1 1 calc R U . . .
C63 C 0.5979(9) 1.049(6) 0.7541(6) 0.140(8) Uani 1 1 d . . . . .
H63 H 0.587848 1.140708 0.777806 0.168 Uiso 1 1 calc R U . . .
C64 C 0.6569(8) 0.882(8) 0.7617(7) 0.165(11) Uani 1 1 d . . . . .
H64 H 0.680955 0.838045 0.790121 0.199 Uiso 1 1 calc R U . . .
C65 C 0.6709(8) 0.806(6) 0.7257(7) 0.129(7) Uani 1 1 d . . . . .
H65 H 0.708679 0.722600 0.728365 0.154 Uiso 1 1 calc R U . . .
C66 C 0.6353(6) 0.840(5) 0.6854(7) 0.115(6) Uani 1 1 d . . . . .
H66 H 0.649718 0.793317 0.660782 0.138 Uiso 1 1 calc R U . . .
C67 C 0.5608(6) 1.031(4) 0.5967(5) 0.087(4) Uani 1 1 d . . . . .
C68 C 0.5995(7) 1.239(4) 0.6020(7) 0.113(5) Uani 1 1 d . . . . .
H68 H 0.611399 1.348460 0.627919 0.136 Uiso 1 1 calc R U . . .
C69 C 0.6223(9) 1.281(5) 0.5618(9) 0.130(7) Uani 1 1 d . . . . .
H69 H 0.650629 1.424222 0.562304 0.155 Uiso 1 1 calc R U . . .
C70 C 0.6051(9) 1.131(6) 0.5266(8) 0.136(8) Uani 1 1 d . . . . .
H70 H 0.622054 1.165785 0.502716 0.163 Uiso 1 1 calc R U . . .
C71 C 0.5619(9) 0.919(6) 0.5224(7) 0.134(7) Uani 1 1 d . . . . .
H71 H 0.547027 0.821111 0.495668 0.161 Uiso 1 1 calc R U . . .
C72 C 0.5420(6) 0.860(4) 0.5600(6) 0.098(4) Uani 1 1 d . . . . .
H72 H 0.516428 0.706557 0.560430 0.117 Uiso 1 1 calc R U . . .
C73 C -0.0916(6) 0.185(3) 0.5981(6) 0.089(4) Uani 1 1 d . . . . .
C74 C -0.1158(6) 0.292(4) 0.6307(6) 0.098(5) Uani 1 1 d . . . . .
H74 H -0.091436 0.392826 0.654624 0.117 Uiso 1 1 calc R U . . .
C75 C -0.1751(7) 0.251(5) 0.6281(6) 0.105(5) Uani 1 1 d . . . . .
C76 C -0.2119(6) 0.112(3) 0.5947(6) 0.086(4) Uani 1 1 d . . . . .
H76 H -0.252878 0.092016 0.593646 0.103 Uiso 1 1 calc R U . . .
C77 C -0.1881(6) -0.008(4) 0.5601(6) 0.094(4) Uani 1 1 d . . . . .
C78 C -0.1273(6) 0.046(4) 0.5637(6) 0.095(4) Uani 1 1 d . . . . .
H78 H -0.110529 -0.018699 0.541008 0.113 Uiso 1 1 calc R U . . .
C79 C -0.2025(9) 0.374(8) 0.6633(8) 0.150(7) Uani 1 1 d . . . . .
C80 C -0.2283(7) -0.160(4) 0.5232(6) 0.100(4) Uani 1 1 d . . . . .
F7 F -0.1677(8) 0.580(5) 0.6866(6) 0.223(9) Uani 1 1 d . . . . .
F8 F -0.2105(15) 0.169(5) 0.6891(8) 0.331(15) Uani 1 1 d . . . . .
F9 F -0.2495(7) 0.495(6) 0.6500(6) 0.272(11) Uani 1 1 d . . . . .
F10 F -0.2007(4) -0.334(3) 0.5027(5) 0.171(6) Uani 1 1 d . . . . .
F11 F -0.2666(4) -0.340(3) 0.5351(4) 0.146(4) Uani 1 1 d . . . . .
F12 F -0.2640(6) 0.020(4) 0.4937(4) 0.161(5) Uani 1 1 d . . . . .
N3 N -0.0300(5) 0.223(3) 0.6002(4) 0.090(4) Uani 1 1 d . . . . .
N4 N 0.5374(5) 0.947(3) 0.6349(4) 0.093(4) Uani 1 1 d . . . . .
O3 O -0.0076(5) -0.117(3) 0.6516(5) 0.135(5) Uani 1 1 d . . . . .
O4 O -0.0541(5) 0.537(3) 0.5414(4) 0.125(4) 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
C1 C2 1.48(2) . ?
C1 N1 1.45(2) . ?
C1 O1 1.16(2) . ?
C2 C3 1.42(3) . ?
C2 C6 1.39(3) . ?
C3 C4 1.42(3) . ?
C3 C9 1.45(2) . ?
C4 C5 1.43(2) . ?
C4 C12 1.41(3) . ?
C5 N1 1.42(2) . ?
C5 O2 1.29(2) . ?
C6 C7 1.35(2) . ?
C7 C8 1.35(3) . ?
C8 C9 1.47(3) . ?
C9 C10 1.25(3) . ?
C10 C11 1.48(3) . ?
C10 C13 1.56(3) . ?
C11 C12 1.45(2) . ?
C13 C14 1.10(2) . ?
C14 C15 1.47(2) . ?
C15 C16 1.48(3) . ?
C15 C20 1.33(3) . ?
C16 C17 1.33(2) . ?
C17 C18 1.38(2) . ?
C18 C19 1.38(2) . ?
C18 N2 1.377(19) . ?
C19 C20 1.35(2) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C21 N2 1.445(15) . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C27 N2 1.429(14) . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C33 N1 1.421(13) . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C35 C39 1.526(17) . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C37 C40 1.43(2) . ?
C39 F1A 1.30(2) . ?
C39 F2A 1.36(2) . ?
C39 F3A 1.32(2) . ?
C39 F1B 1.32(2) . ?
C39 F2B 1.29(2) . ?
C39 F3B 1.34(2) . ?
C40 F4 1.32(2) . ?
C40 F5 1.35(2) . ?
C40 F6 1.32(2) . ?
C41 C42 1.49(2) . ?
C41 N3 1.342(19) . ?
C41 O3 1.25(2) . ?
C42 C43 1.47(3) . ?
C42 C46 1.31(3) . ?
C43 C44 1.39(2) . ?
C43 C49 1.43(2) . ?
C44 C45 1.47(2) . ?
C44 C52 1.33(2) . ?
C45 N3 1.45(2) . ?
C45 O4 1.210(18) . ?
C46 C47 1.37(3) . ?
C47 C48 1.34(3) . ?
C48 C49 1.47(3) . ?
C49 C50 1.41(3) . ?
C50 C51 1.31(2) . ?
C50 C53 1.41(2) . ?
C51 C52 1.47(2) . ?
C53 C54 1.25(2) . ?
C54 C55 1.41(2) . ?
C55 C56 1.32(2) . ?
C55 C60 1.36(3) . ?
C56 C57 1.44(2) . ?
C57 C58 1.39(2) . ?
C58 C59 1.37(2) . ?
C58 N4 1.407(17) . ?
C59 C60 1.33(2) . ?
C61 C62 1.33(2) . ?
C61 C66 1.43(2) . ?
C61 N4 1.410(19) . ?
C62 C63 1.34(2) . ?
C63 C64 1.54(3) . ?
C64 C65 1.30(3) . ?
C65 C66 1.32(2) . ?
C67 C68 1.31(2) . ?
C67 C72 1.38(2) . ?
C67 N4 1.486(19) . ?
C68 C69 1.49(3) . ?
C69 C70 1.28(3) . ?
C70 C71 1.40(3) . ?
C71 C72 1.39(2) . ?
C73 C74 1.38(2) . ?
C73 C78 1.35(2) . ?
C73 N3 1.412(16) . ?
C74 C75 1.361(19) . ?
C75 C76 1.34(2) . ?
C75 C79 1.52(3) . ?
C76 C77 1.45(2) . ?
C77 C78 1.398(18) . ?
C77 C80 1.47(2) . ?
C79 F7 1.36(3) . ?
C79 F8 1.31(3) . ?
C79 F9 1.20(3) . ?
C80 F10 1.31(2) . ?
C80 F11 1.348(19) . ?
C80 F12 1.36(2) . ?

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
N1 C1 C2 112.2(17) . . ?
O1 C1 C2 126(2) . . ?
O1 C1 N1 121.0(16) . . ?
C3 C2 C1 125(2) . . ?
C6 C2 C1 116.8(19) . . ?
C6 C2 C3 118.0(17) . . ?
C2 C3 C4 119.4(16) . . ?
C2 C3 C9 122(2) . . ?
C4 C3 C9 119.0(19) . . ?
C3 C4 C5 118.4(17) . . ?
C12 C4 C3 120.9(16) . . ?
C12 C4 C5 121(2) . . ?
N1 C5 C4 121.6(18) . . ?
O2 C5 C4 122.3(17) . . ?
O2 C5 N1 115.9(15) . . ?
C7 C6 C2 125(2) . . ?
C6 C7 C8 116(2) . . ?
C7 C8 C9 127(2) . . ?
C3 C9 C8 112(2) . . ?
C10 C9 C3 121(2) . . ?
C10 C9 C8 127(2) . . ?
C9 C10 C11 124(2) . . ?
C9 C10 C13 117(2) . . ?
C11 C10 C13 117(2) . . ?
C12 C11 C10 116.6(19) . . ?
C4 C12 C11 118(2) . . ?
C14 C13 C10 169(2) . . ?
C13 C14 C15 176(2) . . ?
C14 C15 C16 114(2) . . ?
C20 C15 C14 128(2) . . ?
C20 C15 C16 117.6(16) . . ?
C17 C16 C15 118.3(19) . . ?
C16 C17 C18 124(2) . . ?
C17 C18 C19 114.7(15) . . ?
C17 C18 N2 125.9(18) . . ?
N2 C18 C19 119.2(16) . . ?
C20 C19 C18 124.2(18) . . ?
C15 C20 C19 120(2) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 N2 117.0(9) . . ?
C26 C21 N2 122.3(9) . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C28 C27 C32 120.0 . . ?
C28 C27 N2 115.9(9) . . ?
C32 C27 N2 124.1(9) . . ?
C27 C28 C29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C29 C30 C31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C31 C32 C27 120.0 . . ?
C34 C33 C38 120.0 . . ?
C34 C33 N1 119.3(8) . . ?
C38 C33 N1 120.5(8) . . ?
C33 C34 C35 120.0 . . ?
C34 C35 C39 118.8(10) . . ?
C36 C35 C34 120.0 . . ?
C36 C35 C39 121.2(11) . . ?
C37 C36 C35 120.0 . . ?
C36 C37 C40 120.2(11) . . ?
C38 C37 C36 120.0 . . ?
C38 C37 C40 119.6(10) . . ?
C37 C38 C33 120.0 . . ?
F1A C39 C35 116(2) . . ?
F1A C39 F2A 109(2) . . ?
F1A C39 F3A 109(2) . . ?
F2A C39 C35 108.3(17) . . ?
F3A C39 C35 111.1(18) . . ?
F3A C39 F2A 102.2(19) . . ?
F1B C39 C35 107(2) . . ?
F1B C39 F3B 103(3) . . ?
F2B C39 C35 113(2) . . ?
F2B C39 F1B 114(3) . . ?
F2B C39 F3B 115(2) . . ?
F3B C39 C35 102.8(18) . . ?
F4 C40 C37 115.0(16) . . ?
F4 C40 F5 110.6(16) . . ?
F4 C40 F6 103.7(18) . . ?
F5 C40 C37 111.3(16) . . ?
F6 C40 C37 114.3(15) . . ?
F6 C40 F5 100.8(15) . . ?
C5 N1 C1 123.3(14) . . ?
C5 N1 C33 118.9(14) . . ?
C33 N1 C1 117.4(13) . . ?
C18 N2 C21 117.5(13) . . ?
C18 N2 C27 120.3(13) . . ?
C27 N2 C21 120.8(10) . . ?
N3 C41 C42 121.8(17) . . ?
O3 C41 C42 117.8(16) . . ?
O3 C41 N3 120.0(14) . . ?
C43 C42 C41 113.3(16) . . ?
C46 C42 C41 125(2) . . ?
C46 C42 C43 121.4(18) . . ?
C44 C43 C42 122.1(14) . . ?
C44 C43 C49 122.6(19) . . ?
C49 C43 C42 115.1(17) . . ?
C43 C44 C45 123.4(17) . . ?
C52 C44 C43 118.5(15) . . ?
C52 C44 C45 117.9(18) . . ?
N3 C45 C44 112.7(15) . . ?
O4 C45 C44 125.6(16) . . ?
O4 C45 N3 121.5(13) . . ?
C42 C46 C47 124(3) . . ?
C48 C47 C46 119(2) . . ?
C47 C48 C49 121.3(17) . . ?
C43 C49 C48 118.7(18) . . ?
C50 C49 C43 117.9(19) . . ?
C50 C49 C48 123.4(16) . . ?
C49 C50 C53 116.3(19) . . ?
C51 C50 C49 117.8(17) . . ?
C51 C50 C53 125.6(19) . . ?
C50 C51 C52 124.6(19) . . ?
C44 C52 C51 118.2(19) . . ?
C54 C53 C50 175(2) . . ?
C53 C54 C55 176(3) . . ?
C56 C55 C54 118(2) . . ?
C56 C55 C60 117.2(16) . . ?
C60 C55 C54 125(2) . . ?
C55 C56 C57 123.5(18) . . ?
C58 C57 C56 117.5(18) . . ?
C57 C58 N4 116.2(16) . . ?
C59 C58 C57 116.3(14) . . ?
C59 C58 N4 127.5(16) . . ?
C60 C59 C58 124(2) . . ?
C59 C60 C55 121(2) . . ?
C62 C61 C66 116.9(16) . . ?
C62 C61 N4 123.7(14) . . ?
N4 C61 C66 119.2(14) . . ?
C61 C62 C63 121.8(17) . . ?
C62 C63 C64 119.1(18) . . ?
C65 C64 C63 115(2) . . ?
C64 C65 C66 124(2) . . ?
C65 C66 C61 121.9(17) . . ?
C68 C67 C72 127.4(16) . . ?
C68 C67 N4 118.5(17) . . ?
C72 C67 N4 113.9(14) . . ?
C67 C68 C69 112(2) . . ?
C70 C69 C68 123(2) . . ?
C69 C70 C71 122(2) . . ?
C72 C71 C70 117(2) . . ?
C67 C72 C71 118.6(18) . . ?
C74 C73 N3 120.7(15) . . ?
C78 C73 C74 119.6(13) . . ?
C78 C73 N3 119.8(13) . . ?
C75 C74 C73 119.4(17) . . ?
C74 C75 C79 119.9(19) . . ?
C76 C75 C74 122.8(15) . . ?
C76 C75 C79 117.3(15) . . ?
C75 C76 C77 119.5(13) . . ?
C76 C77 C80 119.8(13) . . ?
C78 C77 C76 115.6(15) . . ?
C78 C77 C80 124.4(15) . . ?
C73 C78 C77 123.0(14) . . ?
F7 C79 C75 111.7(16) . . ?
F8 C79 C75 108(3) . . ?
F8 C79 F7 112(3) . . ?
F9 C79 C75 116(2) . . ?
F9 C79 F7 101(3) . . ?
F9 C79 F8 108(2) . . ?
F10 C80 C77 114.3(13) . . ?
F10 C80 F11 99.5(17) . . ?
F10 C80 F12 110.5(16) . . ?
F11 C80 C77 114.9(15) . . ?
F11 C80 F12 105.1(13) . . ?
F12 C80 C77 111.6(17) . . ?
C41 N3 C45 125.2(12) . . ?
C41 N3 C73 117.8(13) . . ?
C73 N3 C45 117.0(13) . . ?
C58 N4 C61 122.8(12) . . ?
C58 N4 C67 116.4(13) . . ?
C61 N4 C67 120.4(11) . . ?

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
_geom_hbond_publ_flag
C38 H38 O2 0.94 2.44 3.117(14) 128.7 1_545 yes
C78 H78 O4 0.94 2.48 3.13(2) 126.2 1_545 yes

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
C1 C2 C3 C4 -1(3) . . . . ?
C1 C2 C3 C9 179(2) . . . . ?
C1 C2 C6 C7 -180(2) . . . . ?
C2 C1 N1 C5 1(3) . . . . ?
C2 C1 N1 C33 -172.4(15) . . . . ?
C2 C3 C4 C5 2(3) . . . . ?
C2 C3 C4 C12 179.8(17) . . . . ?
C2 C3 C9 C8 -4(3) . . . . ?
C2 C3 C9 C10 175(2) . . . . ?
C2 C6 C7 C8 4(4) . . . . ?
C3 C2 C6 C7 -4(4) . . . . ?
C3 C4 C5 N1 -2(3) . . . . ?
C3 C4 C5 O2 -177.8(16) . . . . ?
C3 C4 C12 C11 1(3) . . . . ?
C3 C9 C10 C11 8(4) . . . . ?
C3 C9 C10 C13 174.1(18) . . . . ?
C4 C3 C9 C8 176.4(16) . . . . ?
C4 C3 C9 C10 -5(3) . . . . ?
C4 C5 N1 C1 1(3) . . . . ?
C4 C5 N1 C33 173.7(15) . . . . ?
C5 C4 C12 C11 178.9(18) . . . . ?
C6 C2 C3 C4 -176.0(18) . . . . ?
C6 C2 C3 C9 4(3) . . . . ?
C6 C7 C8 C9 -4(4) . . . . ?
C7 C8 C9 C3 4(3) . . . . ?
C7 C8 C9 C10 -175(2) . . . . ?
C8 C9 C10 C11 -173(2) . . . . ?
C8 C9 C10 C13 -7(4) . . . . ?
C9 C3 C4 C5 -177.8(16) . . . . ?
C9 C3 C4 C12 0(3) . . . . ?
C9 C10 C11 C12 -7(3) . . . . ?
C9 C10 C13 C14 128(14) . . . . ?
C10 C11 C12 C4 2(3) . . . . ?
C11 C10 C13 C14 -65(15) . . . . ?
C12 C4 C5 N1 -179.8(17) . . . . ?
C12 C4 C5 O2 5(3) . . . . ?
C13 C10 C11 C12 -172.7(17) . . . . ?
C14 C15 C16 C17 -179.1(18) . . . . ?
C14 C15 C20 C19 -177.1(18) . . . . ?
C15 C16 C17 C18 1(3) . . . . ?
C16 C15 C20 C19 6(3) . . . . ?
C16 C17 C18 C19 -5(3) . . . . ?
C16 C17 C18 N2 -179.9(19) . . . . ?
C17 C18 C19 C20 9(3) . . . . ?
C17 C18 N2 C21 -32(2) . . . . ?
C17 C18 N2 C27 134.8(17) . . . . ?
C18 C19 C20 C15 -10(3) . . . . ?
C19 C18 N2 C21 153.1(16) . . . . ?
C19 C18 N2 C27 -40(2) . . . . ?
C20 C15 C16 C17 -2(3) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C22 C21 N2 C18 -47.2(18) . . . . ?
C22 C21 N2 C27 146.2(12) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C26 C21 N2 C18 142.5(13) . . . . ?
C26 C21 N2 C27 -24.1(19) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C28 C27 N2 C18 144.6(13) . . . . ?
C28 C27 N2 C21 -49.1(16) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C27 0.0 . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C32 C27 N2 C18 -34.5(19) . . . . ?
C32 C27 N2 C21 131.7(13) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C33 C34 C35 C39 -179.5(14) . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C34 C33 N1 C1 68.5(17) . . . . ?
C34 C33 N1 C5 -104.8(14) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C34 C35 C39 F1A -5(3) . . . . ?
C34 C35 C39 F2A 118.3(18) . . . . ?
C34 C35 C39 F3A -130(2) . . . . ?
C34 C35 C39 F1B 36(3) . . . . ?
C34 C35 C39 F2B 163(2) . . . . ?
C34 C35 C39 F3B -72(2) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 C40 -174.7(13) . . . . ?
C36 C35 C39 F1A 176(2) . . . . ?
C36 C35 C39 F2A -61(2) . . . . ?
C36 C35 C39 F3A 50(2) . . . . ?
C36 C35 C39 F1B -143(2) . . . . ?
C36 C35 C39 F2B -16(3) . . . . ?
C36 C35 C39 F3B 109(2) . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C36 C37 C40 F4 -166.1(14) . . . . ?
C36 C37 C40 F5 -39.4(19) . . . . ?
C36 C37 C40 F6 74.0(18) . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C38 C33 N1 C1 -106.5(15) . . . . ?
C38 C33 N1 C5 80.2(16) . . . . ?
C38 C37 C40 F4 19(2) . . . . ?
C38 C37 C40 F5 145.9(13) . . . . ?
C38 C37 C40 F6 -100.7(17) . . . . ?
C39 C35 C36 C37 179.5(15) . . . . ?
C40 C37 C38 C33 174.7(13) . . . . ?
N1 C1 C2 C3 -1(3) . . . . ?
N1 C1 C2 C6 174.8(19) . . . . ?
N1 C33 C34 C35 -175.0(12) . . . . ?
N1 C33 C38 C37 175.0(12) . . . . ?
N2 C18 C19 C20 -175.2(17) . . . . ?
N2 C21 C22 C23 -170.5(15) . . . . ?
N2 C21 C26 C25 170.0(16) . . . . ?
N2 C27 C28 C29 -179.2(11) . . . . ?
N2 C27 C32 C31 179.1(12) . . . . ?
O1 C1 C2 C3 171(2) . . . . ?
O1 C1 C2 C6 -14(4) . . . . ?
O1 C1 N1 C5 -171(2) . . . . ?
O1 C1 N1 C33 16(3) . . . . ?
O2 C5 N1 C1 176.7(17) . . . . ?
O2 C5 N1 C33 -10(2) . . . . ?
C41 C42 C43 C44 6(3) . . . . ?
C41 C42 C43 C49 -177.6(16) . . . . ?
C41 C42 C46 C47 176(2) . . . . ?
C42 C41 N3 C45 15(3) . . . . ?
C42 C41 N3 C73 -165.9(16) . . . . ?
C42 C43 C44 C45 -2(3) . . . . ?
C42 C43 C44 C52 -177.0(17) . . . . ?
C42 C43 C49 C48 0(3) . . . . ?
C42 C43 C49 C50 -178.6(16) . . . . ?
C42 C46 C47 C48 4(4) . . . . ?
C43 C42 C46 C47 -7(4) . . . . ?
C43 C44 C45 N3 4(2) . . . . ?
C43 C44 C45 O4 179.2(18) . . . . ?
C43 C44 C52 C51 -5(3) . . . . ?
C43 C49 C50 C51 -4(3) . . . . ?
C43 C49 C50 C53 -177.2(16) . . . . ?
C44 C43 C49 C48 176.6(18) . . . . ?
C44 C43 C49 C50 -2(3) . . . . ?
C44 C45 N3 C41 -10(2) . . . . ?
C44 C45 N3 C73 170.7(14) . . . . ?
C45 C44 C52 C51 179.9(17) . . . . ?
C46 C42 C43 C44 -172(2) . . . . ?
C46 C42 C43 C49 5(3) . . . . ?
C46 C47 C48 C49 1(4) . . . . ?
C47 C48 C49 C43 -3(3) . . . . ?
C47 C48 C49 C50 176(2) . . . . ?
C48 C49 C50 C51 178(2) . . . . ?
C48 C49 C50 C53 4(3) . . . . ?
C49 C43 C44 C45 -178.7(16) . . . . ?
C49 C43 C44 C52 7(3) . . . . ?
C49 C50 C51 C52 5(3) . . . . ?
C50 C51 C52 C44 -1(3) . . . . ?
C52 C44 C45 N3 178.2(15) . . . . ?
C52 C44 C45 O4 -6(3) . . . . ?
C53 C50 C51 C52 178.0(19) . . . . ?
C54 C55 C56 C57 177.1(19) . . . . ?
C54 C55 C60 C59 177(2) . . . . ?
C55 C56 C57 C58 2(3) . . . . ?
C56 C55 C60 C59 -8(3) . . . . ?
C56 C57 C58 C59 -1(3) . . . . ?
C56 C57 C58 N4 177.3(16) . . . . ?
C57 C58 C59 C60 -5(3) . . . . ?
C57 C58 N4 C61 -40(2) . . . . ?
C57 C58 N4 C67 145.8(17) . . . . ?
C58 C59 C60 C55 10(3) . . . . ?
C59 C58 N4 C61 137.2(19) . . . . ?
C59 C58 N4 C67 -37(2) . . . . ?
C60 C55 C56 C57 2(3) . . . . ?
C61 C62 C63 C64 -4(3) . . . . ?
C62 C61 C66 C65 13(3) . . . . ?
C62 C61 N4 C58 -42(2) . . . . ?
C62 C61 N4 C67 132.1(17) . . . . ?
C62 C63 C64 C65 12(4) . . . . ?
C63 C64 C65 C66 -7(4) . . . . ?
C64 C65 C66 C61 -5(4) . . . . ?
C66 C61 C62 C63 -8(3) . . . . ?
C66 C61 N4 C58 144.5(17) . . . . ?
C66 C61 N4 C67 -42(2) . . . . ?
C67 C68 C69 C70 1(3) . . . . ?
C68 C67 C72 C71 -5(3) . . . . ?
C68 C67 N4 C58 135.6(16) . . . . ?
C68 C67 N4 C61 -38(2) . . . . ?
C68 C69 C70 C71 2(4) . . . . ?
C69 C70 C71 C72 -5(3) . . . . ?
C70 C71 C72 C67 7(3) . . . . ?
C72 C67 C68 C69 1(2) . . . . ?
C72 C67 N4 C58 -49.4(19) . . . . ?
C72 C67 N4 C61 136.6(14) . . . . ?
C73 C74 C75 C76 -1(3) . . . . ?
C73 C74 C75 C79 -178(2) . . . . ?
C74 C73 C78 C77 -3(3) . . . . ?
C74 C73 N3 C41 74(2) . . . . ?
C74 C73 N3 C45 -106.9(18) . . . . ?
C74 C75 C76 C77 2(3) . . . . ?
C74 C75 C79 F7 18(4) . . . . ?
C74 C75 C79 F8 -105(3) . . . . ?
C74 C75 C79 F9 133(3) . . . . ?
C75 C76 C77 C78 -3(2) . . . . ?
C75 C76 C77 C80 -179.8(17) . . . . ?
C76 C75 C79 F7 -160(2) . . . . ?
C76 C75 C79 F8 77(3) . . . . ?
C76 C75 C79 F9 -45(4) . . . . ?
C76 C77 C78 C73 4(2) . . . . ?
C76 C77 C80 F10 -158.3(16) . . . . ?
C76 C77 C80 F11 -44(2) . . . . ?
C76 C77 C80 F12 75.4(19) . . . . ?
C78 C73 C74 C75 1(3) . . . . ?
C78 C73 N3 C41 -106.8(19) . . . . ?
C78 C73 N3 C45 73(2) . . . . ?
C78 C77 C80 F10 25(3) . . . . ?
C78 C77 C80 F11 139.3(17) . . . . ?
C78 C77 C80 F12 -101.1(19) . . . . ?
C79 C75 C76 C77 180(2) . . . . ?
C80 C77 C78 C73 -179.8(18) . . . . ?
N3 C41 C42 C43 -12(2) . . . . ?
N3 C41 C42 C46 166(2) . . . . ?
N3 C73 C74 C75 -179.3(17) . . . . ?
N3 C73 C78 C77 177.7(16) . . . . ?
N4 C58 C59 C60 177.2(17) . . . . ?
N4 C61 C62 C63 178(2) . . . . ?
N4 C61 C66 C65 -173(2) . . . . ?
N4 C67 C68 C69 175.3(14) . . . . ?
N4 C67 C72 C71 -179.4(15) . . . . ?
O3 C41 C42 C43 175.5(17) . . . . ?
O3 C41 C42 C46 -7(3) . . . . ?
O3 C41 N3 C45 -172.6(17) . . . . ?
O3 C41 N3 C73 7(3) . . . . ?
O4 C45 N3 C41 174.3(18) . . . . ?
O4 C45 N3 C73 -5(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'placed on a MiTeGen micromount'
_olex2_submission_original_sample_id AB-1-39
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.909
_oxdiff_exptl_absorpt_empirical_full_min 0.454

# start Validation Reply Form
_vrf_PLAT084_03803_autored       
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.52 Report
RESPONSE: The two molecules in the a.u. display a high degree of disorder.
The needle-shaped crystals were extremely small in two of the three 
dimensions and formed sheaf-like aggregates. Many attempts were made
 to grow better crystals, and ultimately the smallest and best available 
fragment(from numerous ones tested) was selected for the diffraction 
experiment.

;
_vrf_PLAT026_03803_autored       
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 37% Check 
RESPONSE: The crystal diffracted very weakly and was not stable during 
the diffraction experiment.
;
_vrf_PLAT082_03803_autored       
;
PROBLEM: High R1 Value .................................. 0.18 Report
RESPONSE: The two molecules in the a.u. display a high degree of disorder.
The needle-shaped crystals were extremely small in two of the three 
dimensions and formed sheaf-like aggregates. Many attempts were made
to grow better crystals, and ultimately the smallest and best available 
fragment(from numerous ones tested) was selected for the diffraction 
experiment.
;
_vrf_PLAT097_03803_autored       
;
PROBLEM: Large Reported Max. (Positive) Residual Density 1.05 eA-3 
RESPONSE: The diffraction pattern revealed peaks from additional 
crystalline fragments that could not be manually separated.  
;
_vrf_PLAT241_03803_autored       
;
PROBLEM: High ?MainMol? Ueq as Compared to Neighbors of C23 Check 
RESPONSE: There is a high overall degree of disorder, due to the low 
quality of the dataset collected. The needle-shaped crystals were 
extremely small in two of the three dimensions and formed sheaf-like 
aggregates. Many attempts were made to grow better crystals, 
and ultimately the smallest and best available fragment 
(from numerous ones tested) was selected for the diffraction experiment.
;
_vrf_PLAT340_03803_autored       
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02545 Ang. 
RESPONSE: The best dataset that could be collected did not allow a 
higher precision. The needle-shaped crystals were extremely small 
in two of the three dimensions and formed sheaf-like aggregates. 
Many attempts were made to grow better crystals, and ultimately 
the smallest and best available fragment (from numerous ones tested) 
was selected for the diffraction experiment.
;
# end Validation Reply Form
