##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     'SHELXL-2019/3'
_journal_date_recd_electronic     2023-08-14
_journal_date_accepted     2023-08-26
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2023
_journal_volume     79
_journal_issue     10
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     GO
_journal_paper_doi     10.1107/S205698902300748X
_journal_coeditor_code     HB8074
_publ_contact_author_name     'Sushil K. Gupta'
_publ_contact_author_address
;
School of Studies in Chemistry
Jiwaji University
Gwalior 474011
India
;
_publ_contact_author_email     skggwr@gmail.com
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;\
Synthesis, crystal structure and Hirshfeld surface analysis of ethyl
1-(4-fluorophenyl)-4-[(4-fluorophenyl)amino]-2,6-diphenyl-1,2,5,6-\
tetrahydropyridine-3-carboxylate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Bansal, Ravi' .
;
School of Studies in Chemistry
Jiwaji University
Gwalior 474011
India
;
    'Butcher, Ray J.' .
;
Department of Chemistry
Howard University
525 College Street NW
Washington
DC 20059
USA
;
    'Gupta, Sushil K.' .
;
School of Studies in Chemistry
Jiwaji University
Gwalior 474011
India
;
_publ_section_synopsis
;
The one-pot synthesis, crystal structure and Hirshfeld surface analysis of a
highly functionalized tetrahydropyridine are reported.
;
_chemical_name_systematic
;\
Ethyl
1-(4-fluorophenyl)-4-[(4-fluorophenyl)amino]-2,6-diphenyl-1,2,5,6-\
tetrahydropyridine-3-carboxylate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C32 H28 F2 N2 O2'
_chemical_formula_sum     'C32 H28 F2 N2 O2'
_chemical_formula_iupac     'C32 H28 F2 N2 O2'
_chemical_formula_weight     510.56
_chemical_melting_point     ?
_chemical_absolute_configuration     unk
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21'
_space_group_name_Hall     'P 2yb'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     8.8072(12)
_cell_length_b     17.795(2)
_cell_length_c     16.222(2)
_cell_angle_alpha     90
_cell_angle_beta     91.317(9)
_cell_angle_gamma     90
_cell_volume     2541.7(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     8110
_cell_measurement_theta_min     2.51
_cell_measurement_theta_max     25.94
_cell_measurement_temperature     100(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.31
_exptl_crystal_size_mid     0.24
_exptl_crystal_size_min     0.09
_exptl_crystal_density_diffrn     1.334
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1072
_exptl_absorpt_coefficient_mu     0.093
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_absorpt_correction_T_min     0.5438
_exptl_absorpt_correction_T_max     0.7454
_diffrn_ambient_temperature     100(2)
_diffrn_source     ?
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Bruker APEX-II CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     44124
_diffrn_reflns_av_R_equivalents     0.1526
_diffrn_reflns_av_unetI/netI     0.1351
_diffrn_reflns_theta_min     1.699
_diffrn_reflns_theta_max     26.890
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.991
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -22
_diffrn_reflns_limit_k_max     22
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     20
_refine_special_details
;
Refined as a 2-component twin.
;
_reflns_number_total     10842
_reflns_number_gt     8132
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1470
_refine_ls_R_factor_gt     0.1177
_refine_ls_wR_factor_gt     0.2970
_refine_ls_wR_factor_ref     0.3238
_refine_ls_goodness_of_fit_ref     1.167
_refine_ls_restrained_S_all     1.167
_refine_ls_number_reflns     10842
_refine_ls_number_parameters     689
_refine_ls_number_restraints     75
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.039
_refine_diff_density_min     -0.542
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
_refine_ls_abs_structure_details
;
Flack x determined using 2653 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack     -0.4(7)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         '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' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'F' 'F' 0.0171 0.0103
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    F F1A 1.2145(9) 0.6537(4) -0.0730(4) 0.0282(18) Uani d 1 . .
    F F2A 0.5317(9) 0.4785(4) 0.6692(4) 0.0288(18) Uani d 1 . .
    O O1A 0.9193(11) 0.8004(4) 0.4287(5) 0.0213(18) Uani d 1 . .
    O O2A 0.9079(10) 0.8507(4) 0.3013(5) 0.0202(19) Uani d 1 . .
    N N1A 0.8252(12) 0.6508(6) 0.1882(6) 0.019(2) Uani d 1 . .
    N N2A 0.8030(13) 0.6640(5) 0.4451(6) 0.021(2) Uani d 1 . .
    H H2AA 0.854(14) 0.700(5) 0.466(8) 0.025 Uiso d 1 . .
    C C1A 0.7854(14) 0.7253(6) 0.2229(7) 0.017(2) Uani d 1 . .
    H H1AA 0.853893 0.762724 0.196791 0.020 Uiso calc 1 . .
    C C2A 0.8189(14) 0.7291(6) 0.3160(7) 0.017(2) Uani d 1 . .
    C C3A 0.7776(13) 0.6676(7) 0.3607(7) 0.016(2) Uani d 1 . .
    C C4A 0.7204(14) 0.6012(6) 0.3143(7) 0.018(2) Uani d 1 . .
    H H4AA 0.616757 0.611138 0.291943 0.021 Uiso calc 1 . .
    H H4AB 0.716095 0.556989 0.351191 0.021 Uiso calc 1 . .
    C C5A 0.8287(14) 0.5858(6) 0.2437(7) 0.016(2) Uani d 1 . .
    H H5AA 0.934099 0.578633 0.266529 0.019 Uiso calc 1 . .
    C C6A 0.6241(13) 0.7476(6) 0.1984(7) 0.017(2) Uani d 1 . .
    C C7A 0.5398(14) 0.8000(7) 0.2428(8) 0.024(3) Uani d 1 . .
    H H7AA 0.582800 0.819602 0.292566 0.028 Uiso calc 1 . .
    C C8A 0.3983(14) 0.8244(7) 0.2180(8) 0.022(3) Uani d 1 . .
    H H8AA 0.343692 0.857768 0.252109 0.027 Uiso calc 1 . .
    C C9A 0.3332(17) 0.8006(7) 0.1425(8) 0.028(3) Uani d 1 . .
    H H9AA 0.236874 0.818845 0.124048 0.033 Uiso calc 1 . .
    C C10A 0.4142(14) 0.7492(6) 0.0953(8) 0.020(2) Uani d 1 . .
    H H10A 0.371490 0.731408 0.044588 0.024 Uiso calc 1 . .
    C C11A 0.5557(14) 0.7239(7) 0.1215(8) 0.023(3) Uani d 1 . .
    H H11A 0.609210 0.689818 0.087717 0.028 Uiso calc 1 . .
    C C12A 0.9314(13) 0.6528(6) 0.1248(6) 0.013(2) Uani d 1 . .
    C C13A 0.9190(13) 0.7101(7) 0.0646(7) 0.018(2) Uani d 1 . .
    H H13A 0.844532 0.748345 0.069360 0.021 Uiso calc 1 . .
    C C14A 1.0168(15) 0.7099(7) -0.0016(8) 0.021(3) Uani d 1 . .
    H H14A 1.011386 0.748455 -0.042093 0.026 Uiso calc 1 . .
    C C15A 1.1210(14) 0.6530(7) -0.0073(7) 0.020(2) Uani d 1 . .
    C C16A 1.1361(15) 0.5967(7) 0.0496(7) 0.021(3) Uani d 1 . .
    H H16A 1.211869 0.559163 0.044266 0.025 Uiso calc 1 . .
    C C17A 1.0379(13) 0.5957(7) 0.1156(7) 0.018(2) Uani d 1 . .
    H H17A 1.043535 0.555931 0.154614 0.021 Uiso calc 1 . .
    C C18A 0.7769(13) 0.5144(7) 0.1994(7) 0.017(2) Uani d 1 . .
    C C19A 0.6800(14) 0.5125(7) 0.1287(7) 0.019(2) Uani d 1 . .
    H H19A 0.646179 0.558704 0.105421 0.023 Uiso calc 1 . .
    C C20A 0.6324(14) 0.4458(8) 0.0921(8) 0.025(3) Uani d 1 . .
    H H20A 0.570601 0.446242 0.043302 0.029 Uiso calc 1 . .
    C C21A 0.6779(17) 0.3771(7) 0.1290(7) 0.025(3) Uani d 1 . .
    H H21A 0.646713 0.330565 0.105462 0.029 Uiso calc 1 . .
    C C22A 0.7687(16) 0.3787(7) 0.2000(8) 0.025(3) Uani d 1 . .
    H H22A 0.797499 0.332583 0.225436 0.030 Uiso calc 1 . .
    C C23A 0.8181(15) 0.4449(7) 0.2344(7) 0.021(3) Uani d 1 . .
    H H23A 0.881145 0.443783 0.282642 0.025 Uiso calc 1 . .
    C C24A 0.7268(13) 0.6141(7) 0.4997(7) 0.015(2) Uani d 1 . .
    C C25A 0.5808(13) 0.5914(7) 0.4869(7) 0.017(2) Uani d 1 . .
    H H25A 0.524947 0.607559 0.439395 0.021 Uiso calc 1 . .
    C C26A 0.5136(15) 0.5440(7) 0.5442(7) 0.019(2) Uani d 1 . .
    H H26A 0.414461 0.524402 0.534433 0.023 Uiso calc 1 . .
    C C27A 0.5950(14) 0.5262(7) 0.6154(7) 0.019(3) Uani d 1 . .
    C C28A 0.7379(13) 0.5508(7) 0.6313(7) 0.020(2) Uani d 1 . .
    H H28A 0.789702 0.537041 0.681068 0.024 Uiso calc 1 . .
    C C29A 0.8093(15) 0.5970(7) 0.5731(7) 0.021(3) Uani d 1 . .
    H H29A 0.908936 0.615946 0.582808 0.025 Uiso calc 1 . .
    C C30A 0.8857(13) 0.7933(6) 0.3544(7) 0.017(2) Uani d 1 . .
    C C31A 0.9685(15) 0.9203(6) 0.3367(8) 0.020(2) Uani d 1 . .
    H H31A 1.019282 0.949562 0.293281 0.024 Uiso calc 1 . .
    H H31B 1.045222 0.908244 0.380241 0.024 Uiso calc 1 . .
    C C32A 0.8443(17) 0.9665(7) 0.3726(8) 0.029(3) Uani d 1 . .
    H H32A 0.887315 1.012885 0.395932 0.044 Uiso calc 1 . .
    H H32B 0.769217 0.979120 0.329256 0.044 Uiso calc 1 . .
    H H32C 0.795121 0.937857 0.416099 0.044 Uiso calc 1 . .
    F F1B 0.7271(9) 0.3382(5) 0.5895(4) 0.0304(18) Uani d 1 . .
    F F2B -0.0100(10) 0.5223(4) -0.1668(4) 0.0329(19) Uani d 1 . .
    O O1B 0.4225(11) 0.2050(5) 0.0798(5) 0.0229(19) Uani d 1 . .
    O O2B 0.4196(10) 0.1528(4) 0.2072(5) 0.0198(18) Uani d 1 . .
    N N1B 0.3238(11) 0.3488(5) 0.3190(5) 0.0145(19) Uani d 1 . .
    N N2B 0.2858(12) 0.3375(6) 0.0594(6) 0.018(2) Uani d 1 . .
    H H2BA 0.354557 0.308190 0.037569 0.022 Uiso calc 1 . .
    C C1B 0.2806(12) 0.2748(7) 0.2817(7) 0.017(2) Uani d 1 . .
    H H1BA 0.348035 0.236205 0.308500 0.021 Uiso calc 1 . .
    C C2B 0.3132(13) 0.2727(7) 0.1889(7) 0.016(2) Uani d 1 . .
    C C3B 0.2687(13) 0.3315(6) 0.1419(7) 0.017(2) Uani d 1 . .
    C C4B 0.2144(13) 0.3993(7) 0.1903(7) 0.017(2) Uani d 1 . .
    H H4BA 0.111102 0.389769 0.210747 0.021 Uiso calc 1 . .
    H H4BB 0.209976 0.444022 0.153993 0.021 Uiso calc 1 . .
    C C5B 0.3249(15) 0.4137(6) 0.2634(7) 0.019(3) Uani d 1 . .
    H H5BA 0.429634 0.420071 0.241909 0.022 Uiso calc 1 . .
    C C6B 0.1226(13) 0.2530(6) 0.2997(6) 0.013(2) Uani d 1 . .
    C C7B 0.0376(14) 0.1990(6) 0.2501(7) 0.017(2) Uani d 1 . .
    H H7BA 0.082555 0.179232 0.202045 0.020 Uiso calc 1 . .
    C C8B -0.1027(16) 0.1759(8) 0.2695(8) 0.026(3) Uani d 1 . .
    H H8BA -0.155672 0.142312 0.233550 0.031 Uiso calc 1 . .
    C C9B -0.1726(14) 0.2003(7) 0.3418(8) 0.022(3) Uani d 1 . .
    H H9BA -0.268637 0.181456 0.357452 0.026 Uiso calc 1 . .
    C C10B -0.0921(16) 0.2548(8) 0.3905(8) 0.030(3) Uani d 1 . .
    H H10B -0.137923 0.275706 0.437790 0.036 Uiso calc 1 . .
    C C11B 0.0476(13) 0.2767(7) 0.3700(7) 0.015(2) Uani d 1 . .
    H H11B 0.099352 0.310785 0.405830 0.018 Uiso calc 1 . .
    C C12B 0.4325(12) 0.3468(7) 0.3852(7) 0.016(2) Uani d 1 . .
    C C13B 0.4196(16) 0.2909(7) 0.4453(7) 0.023(3) Uani d 1 . .
    H H13B 0.341036 0.254565 0.439633 0.027 Uiso calc 1 . .
    C C14B 0.5194(16) 0.2871(7) 0.5134(7) 0.023(3) Uani d 1 . .
    H H14B 0.510508 0.248077 0.552897 0.028 Uiso calc 1 . .
    C C15B 0.6305(14) 0.3409(7) 0.5221(7) 0.020(2) Uani d 1 . .
    C C16B 0.6480(14) 0.3964(7) 0.4645(7) 0.021(2) Uani d 1 . .
    H H16B 0.727042 0.432396 0.470803 0.025 Uiso calc 1 . .
    C C17B 0.5467(14) 0.3994(6) 0.3957(7) 0.017(2) Uani d 1 . .
    H H17B 0.557315 0.438215 0.356067 0.020 Uiso calc 1 . .
    C C18B 0.2774(14) 0.4867(6) 0.3053(7) 0.019(3) Uani d 1 . .
    C C19B 0.1929(14) 0.4892(7) 0.3747(8) 0.023(3) Uani d 1 . .
    H H19B 0.162808 0.443980 0.400826 0.028 Uiso calc 1 . .
    C C20B 0.1509(16) 0.5585(7) 0.4072(7) 0.026(3) Uani d 1 . .
    H H20B 0.092136 0.559260 0.455561 0.031 Uiso calc 1 . .
    C C21B 0.1912(13) 0.6262(7) 0.3719(8) 0.023(3) Uani d 1 . .
    H H21B 0.158869 0.672692 0.394300 0.027 Uiso calc 1 . .
    C C22B 0.2821(16) 0.6237(8) 0.3014(8) 0.027(3) Uani d 1 . .
    H H22B 0.315915 0.668761 0.276449 0.033 Uiso calc 1 . .
    C C23B 0.3213(13) 0.5542(6) 0.2691(7) 0.017(2) Uani d 1 . .
    H H23B 0.380027 0.552553 0.220758 0.020 Uiso calc 1 . .
    C C24B 0.2059(14) 0.3854(6) 0.0048(6) 0.016(2) Uani d 1 . .
    C C25B 0.0596(13) 0.4079(7) 0.0145(7) 0.017(2) Uani d 1 . .
    H H25B 0.006401 0.391756 0.061630 0.020 Uiso calc 1 . .
    C C26B -0.0124(15) 0.4534(7) -0.0424(7) 0.022(3) Uani d 1 . .
    H H26B -0.113603 0.469611 -0.033848 0.026 Uiso calc 1 . .
    C C27B 0.0630(14) 0.4757(7) -0.1124(7) 0.020(2) Uani d 1 . .
    C C28B 0.2055(13) 0.4519(7) -0.1262(7) 0.018(2) Uani d 1 . .
    H H28B 0.254965 0.466150 -0.175180 0.022 Uiso calc 1 . .
    C C29B 0.2809(14) 0.4058(6) -0.0677(7) 0.019(2) Uani d 1 . .
    H H29B 0.381249 0.388659 -0.076974 0.023 Uiso calc 1 . .
    C C30B 0.3901(13) 0.2085(6) 0.1534(7) 0.015(2) Uani d 1 . .
    C C31B 0.4960(13) 0.0880(6) 0.1744(8) 0.018(2) Uani d 1 . .
    H H31C 0.549866 0.061068 0.219784 0.022 Uiso calc 1 . .
    H H31D 0.572414 0.104610 0.134489 0.022 Uiso calc 1 . .
    C C32B 0.3846(19) 0.0354(7) 0.1322(8) 0.032(3) Uani d 1 . .
    H H32D 0.439203 -0.008036 0.110512 0.048 Uiso calc 1 . .
    H H32E 0.309921 0.018318 0.171926 0.048 Uiso calc 1 . .
    H H32F 0.332443 0.061810 0.086729 0.048 Uiso calc 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    F1A C15A . 1.362(12) ?
    F2A C27A . 1.347(13) ?
    O1A C30A . 1.242(15) ?
    O2A C30A . 1.352(14) ?
    O2A C31A . 1.461(14) ?
    N1A C12A . 1.407(13) ?
    N1A C5A . 1.466(14) ?
    N1A C1A . 1.485(14) ?
    N2A C3A . 1.383(15) ?
    N2A C24A . 1.432(14) ?
    N2A H2AA . 0.85(3) ?
    C1A C6A . 1.520(17) ?
    C1A C2A . 1.533(16) ?
    C1A H1AA . 1.0000 ?
    C2A C3A . 1.366(16) ?
    C2A C30A . 1.423(16) ?
    C3A C4A . 1.484(16) ?
    C4A C5A . 1.532(15) ?
    C4A H4AA . 0.9900 ?
    C4A H4AB . 0.9900 ?
    C5A C18A . 1.524(16) ?
    C5A H5AA . 1.0000 ?
    C6A C7A . 1.402(15) ?
    C6A C11A . 1.436(17) ?
    C7A C8A . 1.372(18) ?
    C7A H7AA . 0.9500 ?
    C8A C9A . 1.406(19) ?
    C8A H8AA . 0.9500 ?
    C9A C10A . 1.399(17) ?
    C9A H9AA . 0.9500 ?
    C10A C11A . 1.383(19) ?
    C10A H10A . 0.9500 ?
    C11A H11A . 0.9500 ?
    C12A C17A . 1.392(16) ?
    C12A C13A . 1.413(16) ?
    C13A C14A . 1.393(16) ?
    C13A H13A . 0.9500 ?
    C14A C15A . 1.370(18) ?
    C14A H14A . 0.9500 ?
    C15A C16A . 1.367(16) ?
    C16A C17A . 1.392(15) ?
    C16A H16A . 0.9500 ?
    C17A H17A . 0.9500 ?
    C18A C23A . 1.406(17) ?
    C18A C19A . 1.413(17) ?
    C19A C20A . 1.389(18) ?
    C19A H19A . 0.9500 ?
    C20A C21A . 1.415(19) ?
    C20A H20A . 0.9500 ?
    C21A C22A . 1.387(19) ?
    C21A H21A . 0.9500 ?
    C22A C23A . 1.370(18) ?
    C22A H22A . 0.9500 ?
    C23A H23A . 0.9500 ?
    C24A C25A . 1.359(17) ?
    C24A C29A . 1.413(17) ?
    C25A C26A . 1.396(16) ?
    C25A H25A . 0.9500 ?
    C26A C27A . 1.382(17) ?
    C26A H26A . 0.9500 ?
    C27A C28A . 1.352(18) ?
    C28A C29A . 1.412(16) ?
    C28A H28A . 0.9500 ?
    C29A H29A . 0.9500 ?
    C31A C32A . 1.498(18) ?
    C31A H31A . 0.9900 ?
    C31A H31B . 0.9900 ?
    C32A H32A . 0.9800 ?
    C32A H32B . 0.9800 ?
    C32A H32C . 0.9800 ?
    F1B C15B . 1.370(13) ?
    F2B C27B . 1.361(14) ?
    O1B C30B . 1.235(14) ?
    O2B C30B . 1.343(14) ?
    O2B C31B . 1.442(13) ?
    N1B C12B . 1.423(15) ?
    N1B C5B . 1.465(14) ?
    N1B C1B . 1.496(15) ?
    N2B C3B . 1.354(15) ?
    N2B C24B . 1.407(16) ?
    N2B H2BA . 0.8800 ?
    C1B C6B . 1.480(15) ?
    C1B C2B . 1.540(15) ?
    C1B H1BA . 1.0000 ?
    C2B C3B . 1.347(17) ?
    C2B C30B . 1.454(15) ?
    C3B C4B . 1.523(15) ?
    C4B C5B . 1.539(18) ?
    C4B H4BA . 0.9900 ?
    C4B H4BB . 0.9900 ?
    C5B C18B . 1.529(15) ?
    C5B H5BA . 1.0000 ?
    C6B C11B . 1.395(14) ?
    C6B C7B . 1.451(16) ?
    C7B C8B . 1.347(18) ?
    C7B H7BA . 0.9500 ?
    C8B C9B . 1.405(17) ?
    C8B H8BA . 0.9500 ?
    C9B C10B . 1.430(19) ?
    C9B H9BA . 0.9500 ?
    C10B C11B . 1.340(18) ?
    C10B H10B . 0.9500 ?
    C11B H11B . 0.9500 ?
    C12B C17B . 1.382(16) ?
    C12B C13B . 1.398(16) ?
    C13B C14B . 1.397(18) ?
    C13B H13B . 0.9500 ?
    C14B C15B . 1.373(19) ?
    C14B H14B . 0.9500 ?
    C15B C16B . 1.371(17) ?
    C16B C17B . 1.414(17) ?
    C16B H16B . 0.9500 ?
    C17B H17B . 0.9500 ?
    C18B C19B . 1.365(16) ?
    C18B C23B . 1.395(16) ?
    C19B C20B . 1.394(17) ?
    C19B H19B . 0.9500 ?
    C20B C21B . 1.384(18) ?
    C20B H20B . 0.9500 ?
    C21B C22B . 1.411(18) ?
    C21B H21B . 0.9500 ?
    C22B C23B . 1.390(18) ?
    C22B H22B . 0.9500 ?
    C23B H23B . 0.9500 ?
    C24B C25B . 1.362(17) ?
    C24B C29B . 1.409(15) ?
    C25B C26B . 1.373(17) ?
    C25B H25B . 0.9500 ?
    C26B C27B . 1.386(16) ?
    C26B H26B . 0.9500 ?
    C27B C28B . 1.349(18) ?
    C28B C29B . 1.409(17) ?
    C28B H28B . 0.9500 ?
    C29B H29B . 0.9500 ?
    C31B C32B . 1.509(18) ?
    C31B H31C . 0.9900 ?
    C31B H31D . 0.9900 ?
    C32B H32D . 0.9800 ?
    C32B H32E . 0.9800 ?
    C32B H32F . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C30A O2A C31A . . 116.6(9) ?
    C12A N1A C5A . . 117.6(9) ?
    C12A N1A C1A . . 115.0(9) ?
    C5A N1A C1A . . 118.2(8) ?
    C3A N2A C24A . . 125.0(11) ?
    C3A N2A H2AA . . 116(9) ?
    C24A N2A H2AA . . 118(9) ?
    N1A C1A C6A . . 111.2(10) ?
    N1A C1A C2A . . 111.8(10) ?
    C6A C1A C2A . . 113.9(9) ?
    N1A C1A H1AA . . 106.5 ?
    C6A C1A H1AA . . 106.5 ?
    C2A C1A H1AA . . 106.5 ?
    C3A C2A C30A . . 121.5(11) ?
    C3A C2A C1A . . 116.1(10) ?
    C30A C2A C1A . . 122.3(10) ?
    C2A C3A N2A . . 121.6(11) ?
    C2A C3A C4A . . 117.3(10) ?
    N2A C3A C4A . . 120.7(10) ?
    C3A C4A C5A . . 108.2(9) ?
    C3A C4A H4AA . . 110.1 ?
    C5A C4A H4AA . . 110.1 ?
    C3A C4A H4AB . . 110.1 ?
    C5A C4A H4AB . . 110.1 ?
    H4AA C4A H4AB . . 108.4 ?
    N1A C5A C18A . . 111.5(9) ?
    N1A C5A C4A . . 108.2(9) ?
    C18A C5A C4A . . 108.5(9) ?
    N1A C5A H5AA . . 109.5 ?
    C18A C5A H5AA . . 109.5 ?
    C4A C5A H5AA . . 109.5 ?
    C7A C6A C11A . . 115.2(11) ?
    C7A C6A C1A . . 122.8(11) ?
    C11A C6A C1A . . 121.5(10) ?
    C8A C7A C6A . . 123.2(13) ?
    C8A C7A H7AA . . 118.4 ?
    C6A C7A H7AA . . 118.4 ?
    C7A C8A C9A . . 120.7(12) ?
    C7A C8A H8AA . . 119.7 ?
    C9A C8A H8AA . . 119.7 ?
    C10A C9A C8A . . 118.1(13) ?
    C10A C9A H9AA . . 120.9 ?
    C8A C9A H9AA . . 120.9 ?
    C11A C10A C9A . . 120.7(12) ?
    C11A C10A H10A . . 119.6 ?
    C9A C10A H10A . . 119.6 ?
    C10A C11A C6A . . 121.9(11) ?
    C10A C11A H11A . . 119.0 ?
    C6A C11A H11A . . 119.0 ?
    C17A C12A N1A . . 121.4(10) ?
    C17A C12A C13A . . 119.6(10) ?
    N1A C12A C13A . . 118.7(10) ?
    C14A C13A C12A . . 119.5(11) ?
    C14A C13A H13A . . 120.3 ?
    C12A C13A H13A . . 120.3 ?
    C15A C14A C13A . . 118.7(11) ?
    C15A C14A H14A . . 120.7 ?
    C13A C14A H14A . . 120.7 ?
    F1A C15A C16A . . 118.9(11) ?
    F1A C15A C14A . . 117.7(11) ?
    C16A C15A C14A . . 123.4(10) ?
    C15A C16A C17A . . 118.4(11) ?
    C15A C16A H16A . . 120.8 ?
    C17A C16A H16A . . 120.8 ?
    C16A C17A C12A . . 120.3(11) ?
    C16A C17A H17A . . 119.8 ?
    C12A C17A H17A . . 119.8 ?
    C23A C18A C19A . . 116.8(11) ?
    C23A C18A C5A . . 118.1(10) ?
    C19A C18A C5A . . 124.8(11) ?
    C20A C19A C18A . . 122.6(11) ?
    C20A C19A H19A . . 118.7 ?
    C18A C19A H19A . . 118.7 ?
    C19A C20A C21A . . 118.5(11) ?
    C19A C20A H20A . . 120.7 ?
    C21A C20A H20A . . 120.7 ?
    C22A C21A C20A . . 119.1(11) ?
    C22A C21A H21A . . 120.4 ?
    C20A C21A H21A . . 120.4 ?
    C23A C22A C21A . . 121.8(12) ?
    C23A C22A H22A . . 119.1 ?
    C21A C22A H22A . . 119.1 ?
    C22A C23A C18A . . 121.1(12) ?
    C22A C23A H23A . . 119.5 ?
    C18A C23A H23A . . 119.5 ?
    C25A C24A C29A . . 122.0(10) ?
    C25A C24A N2A . . 123.1(11) ?
    C29A C24A N2A . . 114.5(11) ?
    C24A C25A C26A . . 119.5(11) ?
    C24A C25A H25A . . 120.2 ?
    C26A C25A H25A . . 120.2 ?
    C27A C26A C25A . . 118.3(12) ?
    C27A C26A H26A . . 120.8 ?
    C25A C26A H26A . . 120.8 ?
    F2A C27A C28A . . 118.5(11) ?
    F2A C27A C26A . . 118.1(11) ?
    C28A C27A C26A . . 123.2(11) ?
    C27A C28A C29A . . 119.2(11) ?
    C27A C28A H28A . . 120.4 ?
    C29A C28A H28A . . 120.4 ?
    C28A C29A C24A . . 117.5(11) ?
    C28A C29A H29A . . 121.3 ?
    C24A C29A H29A . . 121.3 ?
    O1A C30A O2A . . 120.4(10) ?
    O1A C30A C2A . . 126.4(11) ?
    O2A C30A C2A . . 113.1(10) ?
    O2A C31A C32A . . 110.8(10) ?
    O2A C31A H31A . . 109.5 ?
    C32A C31A H31A . . 109.5 ?
    O2A C31A H31B . . 109.5 ?
    C32A C31A H31B . . 109.5 ?
    H31A C31A H31B . . 108.1 ?
    C31A C32A H32A . . 109.5 ?
    C31A C32A H32B . . 109.5 ?
    H32A C32A H32B . . 109.5 ?
    C31A C32A H32C . . 109.5 ?
    H32A C32A H32C . . 109.5 ?
    H32B C32A H32C . . 109.5 ?
    C30B O2B C31B . . 115.9(8) ?
    C12B N1B C5B . . 118.2(10) ?
    C12B N1B C1B . . 116.3(9) ?
    C5B N1B C1B . . 116.8(9) ?
    C3B N2B C24B . . 127.3(10) ?
    C3B N2B H2BA . . 116.4 ?
    C24B N2B H2BA . . 116.4 ?
    C6B C1B N1B . . 112.5(9) ?
    C6B C1B C2B . . 112.6(10) ?
    N1B C1B C2B . . 111.4(10) ?
    C6B C1B H1BA . . 106.7 ?
    N1B C1B H1BA . . 106.7 ?
    C2B C1B H1BA . . 106.7 ?
    C3B C2B C30B . . 121.2(10) ?
    C3B C2B C1B . . 118.5(10) ?
    C30B C2B C1B . . 120.3(10) ?
    C2B C3B N2B . . 125.7(10) ?
    C2B C3B C4B . . 114.5(10) ?
    N2B C3B C4B . . 119.3(10) ?
    C3B C4B C5B . . 109.2(10) ?
    C3B C4B H4BA . . 109.8 ?
    C5B C4B H4BA . . 109.8 ?
    C3B C4B H4BB . . 109.8 ?
    C5B C4B H4BB . . 109.8 ?
    H4BA C4B H4BB . . 108.3 ?
    N1B C5B C18B . . 112.9(9) ?
    N1B C5B C4B . . 109.3(10) ?
    C18B C5B C4B . . 108.1(10) ?
    N1B C5B H5BA . . 108.8 ?
    C18B C5B H5BA . . 108.8 ?
    C4B C5B H5BA . . 108.8 ?
    C11B C6B C7B . . 113.9(10) ?
    C11B C6B C1B . . 123.2(10) ?
    C7B C6B C1B . . 122.7(10) ?
    C8B C7B C6B . . 122.5(10) ?
    C8B C7B H7BA . . 118.7 ?
    C6B C7B H7BA . . 118.7 ?
    C7B C8B C9B . . 121.5(12) ?
    C7B C8B H8BA . . 119.2 ?
    C9B C8B H8BA . . 119.2 ?
    C8B C9B C10B . . 116.8(11) ?
    C8B C9B H9BA . . 121.6 ?
    C10B C9B H9BA . . 121.6 ?
    C11B C10B C9B . . 120.4(11) ?
    C11B C10B H10B . . 119.8 ?
    C9B C10B H10B . . 119.8 ?
    C10B C11B C6B . . 124.8(12) ?
    C10B C11B H11B . . 117.6 ?
    C6B C11B H11B . . 117.6 ?
    C17B C12B C13B . . 117.8(11) ?
    C17B C12B N1B . . 123.4(11) ?
    C13B C12B N1B . . 118.7(11) ?
    C14B C13B C12B . . 121.7(12) ?
    C14B C13B H13B . . 119.2 ?
    C12B C13B H13B . . 119.2 ?
    C15B C14B C13B . . 118.8(11) ?
    C15B C14B H14B . . 120.6 ?
    C13B C14B H14B . . 120.6 ?
    F1B C15B C16B . . 119.4(11) ?
    F1B C15B C14B . . 119.1(11) ?
    C16B C15B C14B . . 121.5(11) ?
    C15B C16B C17B . . 119.1(11) ?
    C15B C16B H16B . . 120.4 ?
    C17B C16B H16B . . 120.4 ?
    C12B C17B C16B . . 121.0(11) ?
    C12B C17B H17B . . 119.5 ?
    C16B C17B H17B . . 119.5 ?
    C19B C18B C23B . . 118.7(11) ?
    C19B C18B C5B . . 123.7(10) ?
    C23B C18B C5B . . 117.5(10) ?
    C18B C19B C20B . . 119.7(12) ?
    C18B C19B H19B . . 120.2 ?
    C20B C19B H19B . . 120.2 ?
    C21B C20B C19B . . 122.8(11) ?
    C21B C20B H20B . . 118.6 ?
    C19B C20B H20B . . 118.6 ?
    C20B C21B C22B . . 117.6(11) ?
    C20B C21B H21B . . 121.2 ?
    C22B C21B H21B . . 121.2 ?
    C23B C22B C21B . . 119.0(12) ?
    C23B C22B H22B . . 120.5 ?
    C21B C22B H22B . . 120.5 ?
    C22B C23B C18B . . 122.2(11) ?
    C22B C23B H23B . . 118.9 ?
    C18B C23B H23B . . 118.9 ?
    C25B C24B N2B . . 124.4(10) ?
    C25B C24B C29B . . 119.0(11) ?
    N2B C24B C29B . . 116.4(10) ?
    C24B C25B C26B . . 121.3(10) ?
    C24B C25B H25B . . 119.4 ?
    C26B C25B H25B . . 119.4 ?
    C25B C26B C27B . . 119.8(11) ?
    C25B C26B H26B . . 120.1 ?
    C27B C26B H26B . . 120.1 ?
    C28B C27B F2B . . 120.7(10) ?
    C28B C27B C26B . . 120.8(11) ?
    F2B C27B C26B . . 118.5(11) ?
    C27B C28B C29B . . 119.8(10) ?
    C27B C28B H28B . . 120.1 ?
    C29B C28B H28B . . 120.1 ?
    C28B C29B C24B . . 119.3(11) ?
    C28B C29B H29B . . 120.4 ?
    C24B C29B H29B . . 120.4 ?
    O1B C30B O2B . . 123.0(10) ?
    O1B C30B C2B . . 122.9(11) ?
    O2B C30B C2B . . 114.1(9) ?
    O2B C31B C32B . . 111.0(10) ?
    O2B C31B H31C . . 109.4 ?
    C32B C31B H31C . . 109.4 ?
    O2B C31B H31D . . 109.4 ?
    C32B C31B H31D . . 109.4 ?
    H31C C31B H31D . . 108.0 ?
    C31B C32B H32D . . 109.5 ?
    C31B C32B H32E . . 109.5 ?
    H32D C32B H32E . . 109.5 ?
    C31B C32B H32F . . 109.5 ?
    H32D C32B H32F . . 109.5 ?
    H32E C32B H32F . . 109.5 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C12A N1A C1A C6A . . . . 109.5(11) ?
    C5A N1A C1A C6A . . . . -104.3(12) ?
    C12A N1A C1A C2A . . . . -122.0(11) ?
    C5A N1A C1A C2A . . . . 24.2(15) ?
    N1A C1A C2A C3A . . . . -43.2(14) ?
    C6A C1A C2A C3A . . . . 83.8(13) ?
    N1A C1A C2A C30A . . . . 138.3(11) ?
    C6A C1A C2A C30A . . . . -94.6(13) ?
    C30A C2A C3A N2A . . . . -2.1(18) ?
    C1A C2A C3A N2A . . . . 179.4(11) ?
    C30A C2A C3A C4A . . . . -175.2(11) ?
    C1A C2A C3A C4A . . . . 6.3(16) ?
    C24A N2A C3A C2A . . . . 160.7(11) ?
    C24A N2A C3A C4A . . . . -26.4(18) ?
    C2A C3A C4A C5A . . . . 47.0(14) ?
    N2A C3A C4A C5A . . . . -126.2(12) ?
    C12A N1A C5A C18A . . . . -68.8(13) ?
    C1A N1A C5A C18A . . . . 145.9(10) ?
    C12A N1A C5A C4A . . . . 171.9(10) ?
    C1A N1A C5A C4A . . . . 26.6(14) ?
    C3A C4A C5A N1A . . . . -62.8(12) ?
    C3A C4A C5A C18A . . . . 176.1(10) ?
    N1A C1A C6A C7A . . . . 157.8(11) ?
    C2A C1A C6A C7A . . . . 30.4(15) ?
    N1A C1A C6A C11A . . . . -30.9(15) ?
    C2A C1A C6A C11A . . . . -158.3(11) ?
    C11A C6A C7A C8A . . . . 3.5(18) ?
    C1A C6A C7A C8A . . . . 175.3(12) ?
    C6A C7A C8A C9A . . . . -4(2) ?
    C7A C8A C9A C10A . . . . 2.5(19) ?
    C8A C9A C10A C11A . . . . -1.3(18) ?
    C9A C10A C11A C6A . . . . 1.4(18) ?
    C7A C6A C11A C10A . . . . -2.3(17) ?
    C1A C6A C11A C10A . . . . -174.2(11) ?
    C5A N1A C12A C17A . . . . -1.1(16) ?
    C1A N1A C12A C17A . . . . 145.3(11) ?
    C5A N1A C12A C13A . . . . 172.6(10) ?
    C1A N1A C12A C13A . . . . -41.0(15) ?
    C17A C12A C13A C14A . . . . -2.0(17) ?
    N1A C12A C13A C14A . . . . -175.7(11) ?
    C12A C13A C14A C15A . . . . 1.2(19) ?
    C13A C14A C15A F1A . . . . 179.4(11) ?
    C13A C14A C15A C16A . . . . -1(2) ?
    F1A C15A C16A C17A . . . . -178.7(11) ?
    C14A C15A C16A C17A . . . . 2(2) ?
    C15A C16A C17A C12A . . . . -2.7(18) ?
    N1A C12A C17A C16A . . . . 176.3(11) ?
    C13A C12A C17A C16A . . . . 2.8(17) ?
    N1A C5A C18A C23A . . . . 160.1(10) ?
    C4A C5A C18A C23A . . . . -80.8(13) ?
    N1A C5A C18A C19A . . . . -25.1(15) ?
    C4A C5A C18A C19A . . . . 94.0(12) ?
    C23A C18A C19A C20A . . . . -3.1(16) ?
    C5A C18A C19A C20A . . . . -178.0(11) ?
    C18A C19A C20A C21A . . . . 2.6(17) ?
    C19A C20A C21A C22A . . . . -0.3(18) ?
    C20A C21A C22A C23A . . . . -1.4(19) ?
    C21A C22A C23A C18A . . . . 0.8(19) ?
    C19A C18A C23A C22A . . . . 1.4(16) ?
    C5A C18A C23A C22A . . . . 176.6(11) ?
    C3A N2A C24A C25A . . . . -32.1(18) ?
    C3A N2A C24A C29A . . . . 154.7(11) ?
    C29A C24A C25A C26A . . . . -5.9(17) ?
    N2A C24A C25A C26A . . . . -178.6(10) ?
    C24A C25A C26A C27A . . . . 4.7(17) ?
    C25A C26A C27A F2A . . . . -177.9(10) ?
    C25A C26A C27A C28A . . . . -1.9(18) ?
    F2A C27A C28A C29A . . . . 176.1(10) ?
    C26A C27A C28A C29A . . . . 0.1(18) ?
    C27A C28A C29A C24A . . . . -1.1(17) ?
    C25A C24A C29A C28A . . . . 4.1(17) ?
    N2A C24A C29A C28A . . . . 177.4(10) ?
    C31A O2A C30A O1A . . . . -1.6(15) ?
    C31A O2A C30A C2A . . . . 176.8(10) ?
    C3A C2A C30A O1A . . . . 3.2(19) ?
    C1A C2A C30A O1A . . . . -178.4(12) ?
    C3A C2A C30A O2A . . . . -175.1(11) ?
    C1A C2A C30A O2A . . . . 3.3(15) ?
    C30A O2A C31A C32A . . . . -82.5(13) ?
    C12B N1B C1B C6B . . . . 110.8(11) ?
    C5B N1B C1B C6B . . . . -102.2(12) ?
    C12B N1B C1B C2B . . . . -121.7(10) ?
    C5B N1B C1B C2B . . . . 25.2(13) ?
    C6B C1B C2B C3B . . . . 80.7(14) ?
    N1B C1B C2B C3B . . . . -46.7(14) ?
    C6B C1B C2B C30B . . . . -99.2(12) ?
    N1B C1B C2B C30B . . . . 133.4(11) ?
    C30B C2B C3B N2B . . . . 1.5(19) ?
    C1B C2B C3B N2B . . . . -178.4(11) ?
    C30B C2B C3B C4B . . . . -170.2(10) ?
    C1B C2B C3B C4B . . . . 9.9(15) ?
    C24B N2B C3B C2B . . . . 160.3(12) ?
    C24B N2B C3B C4B . . . . -28.4(18) ?
    C2B C3B C4B C5B . . . . 44.4(13) ?
    N2B C3B C4B C5B . . . . -127.8(12) ?
    C12B N1B C5B C18B . . . . -67.5(13) ?
    C1B N1B C5B C18B . . . . 146.2(10) ?
    C12B N1B C5B C4B . . . . 172.2(9) ?
    C1B N1B C5B C4B . . . . 25.9(13) ?
    C3B C4B C5B N1B . . . . -62.7(11) ?
    C3B C4B C5B C18B . . . . 174.1(9) ?
    N1B C1B C6B C11B . . . . -27.8(15) ?
    C2B C1B C6B C11B . . . . -154.6(11) ?
    N1B C1B C6B C7B . . . . 158.7(10) ?
    C2B C1B C6B C7B . . . . 31.9(15) ?
    C11B C6B C7B C8B . . . . 1.8(17) ?
    C1B C6B C7B C8B . . . . 175.8(12) ?
    C6B C7B C8B C9B . . . . -3(2) ?
    C7B C8B C9B C10B . . . . 4.3(19) ?
    C8B C9B C10B C11B . . . . -4.5(19) ?
    C9B C10B C11B C6B . . . . 4(2) ?
    C7B C6B C11B C10B . . . . -2.1(17) ?
    C1B C6B C11B C10B . . . . -176.1(13) ?
    C5B N1B C12B C17B . . . . -5.6(15) ?
    C1B N1B C12B C17B . . . . 140.9(11) ?
    C5B N1B C12B C13B . . . . 171.2(10) ?
    C1B N1B C12B C13B . . . . -42.3(13) ?
    C17B C12B C13B C14B . . . . -0.9(17) ?
    N1B C12B C13B C14B . . . . -177.8(10) ?
    C12B C13B C14B C15B . . . . 1.5(18) ?
    C13B C14B C15B F1B . . . . 178.9(10) ?
    C13B C14B C15B C16B . . . . -1.9(18) ?
    F1B C15B C16B C17B . . . . -179.2(10) ?
    C14B C15B C16B C17B . . . . 1.6(18) ?
    C13B C12B C17B C16B . . . . 0.6(16) ?
    N1B C12B C17B C16B . . . . 177.4(10) ?
    C15B C16B C17B C12B . . . . -1.0(17) ?
    N1B C5B C18B C19B . . . . -22.1(18) ?
    C4B C5B C18B C19B . . . . 98.9(14) ?
    N1B C5B C18B C23B . . . . 159.1(11) ?
    C4B C5B C18B C23B . . . . -79.9(13) ?
    C23B C18B C19B C20B . . . . 0.8(19) ?
    C5B C18B C19B C20B . . . . -178.0(13) ?
    C18B C19B C20B C21B . . . . 0(2) ?
    C19B C20B C21B C22B . . . . -2(2) ?
    C20B C21B C22B C23B . . . . 3(2) ?
    C21B C22B C23B C18B . . . . -2(2) ?
    C19B C18B C23B C22B . . . . 0.1(19) ?
    C5B C18B C23B C22B . . . . 178.9(13) ?
    C3B N2B C24B C25B . . . . -31.2(19) ?
    C3B N2B C24B C29B . . . . 153.9(11) ?
    N2B C24B C25B C26B . . . . -178.5(11) ?
    C29B C24B C25B C26B . . . . -3.8(18) ?
    C24B C25B C26B C27B . . . . 1.6(19) ?
    C25B C26B C27B C28B . . . . 1.4(19) ?
    C25B C26B C27B F2B . . . . -178.5(11) ?
    F2B C27B C28B C29B . . . . 177.8(10) ?
    C26B C27B C28B C29B . . . . -2.1(19) ?
    C27B C28B C29B C24B . . . . -0.2(18) ?
    C25B C24B C29B C28B . . . . 3.1(17) ?
    N2B C24B C29B C28B . . . . 178.2(10) ?
    C31B O2B C30B O1B . . . . 1.5(17) ?
    C31B O2B C30B C2B . . . . -179.9(10) ?
    C3B C2B C30B O1B . . . . 2.1(19) ?
    C1B C2B C30B O1B . . . . -178.0(11) ?
    C3B C2B C30B O2B . . . . -176.4(11) ?
    C1B C2B C30B O2B . . . . 3.4(15) ?
    C30B O2B C31B C32B . . . . -82.7(12) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N2A H2AA O1A . 0.85(3) 1.98(10) 2.652(13) 136(12) yes
    N2B H2BA O1B . 0.88 2.04 2.664(13) 127 yes
    C31A H31A F2B 2_655 0.99 2.43 3.327(14) 151 yes
    C31A H31B F1B 2_756 0.99 2.40 3.257(15) 144 yes
    C31B H31C F2A 2_646 0.99 2.45 3.213(15) 134 yes
    C31B H31D F1A 2_745 0.99 2.32 3.281(13) 165 yes
    C5A H5AA Cg9 2_645 1.00 2.91 3.907(13) 178 yes
    C5B H5BA Cg4 2_555 1.00 2.96 3.958(14) 174 yes
    C22A H22A Cg7 2_645 0.95 2.87 3.770(14) 159 yes
    C22B H22B Cg2 2_555 0.95 2.94 3.857(15) 162 yes
    C29A H29A Cg7 1_456 0.95 2.71 3.437(13) 134 yes
    C29B H29B Cg2 1_655 0.95 2.84 3.595(13) 138 yes
_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.
;
_shelx_estimated_absorpt_T_min     ?
_shelx_estimated_absorpt_T_max     ?
