# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1+HCl
_database_code_depnum_ccdc_archive 'CCDC 2385738'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Department of Chemistry, University of Florida
United States of America
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H36 Cl F6 N3 O8'
_chemical_formula_iupac          ?
_chemical_formula_weight         716.07

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.4573(7)
_cell_length_b                   8.6334(3)
_cell_length_c                   22.4641(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.8940(10)
_cell_angle_gamma                90
_cell_volume                     3286.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2812
_cell_measurement_theta_min      2.4531
_cell_measurement_theta_max      29.7755
_cell_measurement_temperature    130.0(5)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488

_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      130.0(5)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ο and φ scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            57328
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_full        25.71
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
;

_reflns_number_total             6260
_reflns_number_gt                5560
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0767
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.043
_refine_ls_number_reflns         6260
_refine_ls_number_parameters     509
_refine_ls_number_restraints     55
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+1.6146P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0018(3)

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'
Cl Cl 0.1484 0.1585 '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'
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'

_computing_data_collection       'APEX3 V2019 (Bruker Nano, Inc., 2019)'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ' '
_computing_publication_material  'APEX3 V2019 (Bruker Nano, Inc., 2019)'

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_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.23867(7) 0.05591(13) 0.73868(5) 0.0201(2) Uani d . . . 1.0 . .
H H1N 0.1878(10) 0.0360(19) 0.7201(7) 0.030(4) Uiso d . . . 1.0 . .
C C2 0.25054(7) 0.30643(15) 0.60521(6) 0.0199(3) Uani d . . . 1.0 . .
H H2 0.217452 0.338393 0.567184 0.024 Uiso calc U . R 1.0 A 1
C C3 0.22177(7) 0.20781(15) 0.64343(6) 0.0208(3) Uani d . . . 1.0 . .
H H3 0.168701 0.172642 0.631827 0.025 Uiso calc U . R 1.0 . .
C C4 0.27060(7) 0.16060(15) 0.69861(6) 0.0188(3) Uani d . . . 1.0 . .
C C5 0.34811(7) 0.21113(15) 0.71652(6) 0.0208(3) Uani d . . . 1.0 . .
H H5 0.381226 0.1779 0.754339 0.025 Uiso calc U . R 1.0 . .
C C6 0.37655(7) 0.31027(15) 0.67871(6) 0.0204(3) Uani d . . . 1.0 . .
H H6 0.429469 0.346117 0.690777 0.024 Uiso calc U . R 1.0 B 1
C C7 0.28129(8) -0.09807(16) 0.74836(6) 0.0242(3) Uani d . . . 1.0 . .
H H7A 0.33768 -0.080081 0.768091 0.029 Uiso calc U . R 1.0 . .
H H7B 0.258783 -0.162477 0.776422 0.029 Uiso calc U . R 1.0 . .
C C8 0.27489(8) -0.18438(16) 0.68913(6) 0.0256(3) Uani d . . . 1.0 . .
H H8A 0.292277 -0.117468 0.659077 0.031 Uiso calc U . R 1.0 . .
H H8B 0.308844 -0.277666 0.696322 0.031 Uiso calc U . R 1.0 . .
O O1 0.19499(6) -0.22758(12) 0.66635(4) 0.0271(2) Uani d . . . 1.0 . .
C C9 0.18032(9) -0.29449(17) 0.60690(7) 0.0300(3) Uani d . . . 1.0 . .
H H9A 0.214727 -0.385882 0.607425 0.036 Uiso calc U . R 1.0 . .
H H9B 0.192041 -0.218362 0.577339 0.036 Uiso calc U . R 1.0 . .
C C10 0.09547(9) -0.34200(18) 0.58797(7) 0.0342(3) Uani d . . . 1.0 . .
H H10A 0.085988 -0.403037 0.549588 0.041 Uiso calc U . R 1.0 . .
H H10B 0.082048 -0.407418 0.620217 0.041 Uiso calc U . R 1.0 . .
O O2 0.04744(6) -0.20660(12) 0.57873(5) 0.0311(2) Uani d . . . 1.0 . .
C C11 -0.03501(9) -0.2410(2) 0.56241(9) 0.0479(5) Uani d . . . 1.0 . .
H H11A -0.051614 -0.283412 0.598291 0.058 Uiso calc U . R 1.0 . .
H H11B -0.046345 -0.319272 0.529256 0.058 Uiso calc U . R 1.0 . .
C C12 -0.07915(9) -0.0949(2) 0.54124(9) 0.0488(5) Uani d . . . 1.0 . .
H H12A -0.058014 -0.046033 0.508644 0.059 Uiso calc U . R 1.0 . .
H H12B -0.135655 -0.11848 0.524113 0.059 Uiso calc U . R 1.0 . .
O O3 -0.07085(6) 0.00790(15) 0.59176(5) 0.0404(3) Uani d . . . 1.0 . .
C C13 -0.09413(9) 0.1616(2) 0.57345(7) 0.0404(4) Uani d . . . 1.0 . .
H H13A -0.148572 0.161483 0.547308 0.048 Uiso calc U . R 1.0 . .
H H13B -0.058659 0.204804 0.549227 0.048 Uiso calc U . R 1.0 . .
C C14 -0.09048(9) 0.2594(2) 0.62875(7) 0.0375(4) Uani d . . . 1.0 . .
H H14A -0.113425 0.362555 0.61612 0.045 Uiso calc U . R 1.0 . .
H H14B -0.121711 0.210451 0.65508 0.045 Uiso calc U . R 1.0 . .
O O4 -0.01017(6) 0.27627(13) 0.66246(4) 0.0345(3) Uani d . . . 1.0 . .
C C15 -0.00683(10) 0.3606(2) 0.71778(7) 0.0405(4) Uani d . . . 1.0 . .
H H15A -0.030588 0.298061 0.745651 0.049 Uiso calc U . R 1.0 . .
H H15B -0.037463 0.457708 0.708257 0.049 Uiso calc U . R 1.0 . .
C C16 0.07694(10) 0.39763(19) 0.74853(7) 0.0381(4) Uani d . . . 1.0 . .
H H16A 0.101488 0.456842 0.720229 0.046 Uiso calc U . R 1.0 . .
H H16B 0.078907 0.461882 0.785371 0.046 Uiso calc U . R 1.0 . .
O O5 0.11887(6) 0.25700(12) 0.76564(4) 0.0294(2) Uani d . . . 1.0 . .
C C17 0.19934(8) 0.28151(17) 0.79524(6) 0.0284(3) Uani d . . . 1.0 . .
H H17A 0.20384 0.326653 0.836449 0.034 Uiso calc U . R 1.0 . .
H H17B 0.223692 0.354075 0.771025 0.034 Uiso calc U . R 1.0 . .
C C18 0.24050(8) 0.12729(17) 0.80061(6) 0.0249(3) Uani d . . . 1.0 . .
H H18A 0.214888 0.055678 0.824317 0.03 Uiso calc U . R 1.0 . .
H H18B 0.296076 0.140774 0.82353 0.03 Uiso calc U . R 1.0 . .
Cl Cl1 0.54135(2) 0.56213(4) 0.63668(2) 0.02445(11) Uani d . P . 0.9533(13) C 1
C C1 0.32825(7) 0.35839(14) 0.62289(6) 0.0175(3) Uani d . P D 0.9533(13) C 1
N N2 0.36237(7) 0.45760(13) 0.58707(5) 0.0191(2) Uani d . P D 0.9533(13) C 1
H H2N 0.4105(12) 0.481(2) 0.6028(8) 0.024(4) Uiso d . P . 0.9533(13) C 1
C C19 0.33187(7) 0.51473(15) 0.53064(6) 0.0162(3) Uani d . P D 0.9533(13) C 1
C C20 0.36961(7) 0.60542(15) 0.49416(6) 0.0161(3) Uani d . P D 0.9533(13) C 1
N N3 0.44375(6) 0.65842(13) 0.50814(5) 0.0191(2) Uani d . P D 0.9533(13) C 1
H H3N 0.4713(10) 0.631(2) 0.5439(10) 0.028(4) Uiso d . P . 0.9533(13) C 1
C C21 0.29730(8) 0.61298(15) 0.44376(6) 0.0160(3) Uani d . P D 0.9533(13) C 1
O O7 0.27688(5) 0.66812(11) 0.39272(4) 0.0211(2) Uani d . P D 0.9533(13) C 1
C C22 0.25556(8) 0.51936(17) 0.48410(8) 0.0176(3) Uani d . P D 0.9533(13) C 1
O O6 0.18840(5) 0.47559(12) 0.47884(4) 0.0252(2) Uani d . P D 0.9533(13) C 1
C C23 0.48189(7) 0.75663(14) 0.47477(6) 0.0178(3) Uani d . P D 0.9533(13) C 1
Cl Cl1B 0.2626(7) 0.5521(13) 0.4622(5) 0.035(3) Uiso d . P . 0.0467(13) C 2
C C1B 0.32825(7) 0.35839(14) 0.62289(6) 0.0175(3) Uani d . P D 0.0467(13) C 2
N N2B 0.36237(7) 0.45760(13) 0.58707(5) 0.0191(2) Uani d . P D 0.0467(13) C 2
H H2NB 0.331649 0.488936 0.552143 0.023 Uiso calc U P R 0.0467(13) C 2
C C19B 0.4361(10) 0.509(3) 0.6003(10) 0.040(10) Uiso d . P D 0.0467(13) C 2
C C20B 0.4703(13) 0.600(3) 0.5628(9) 0.054(13) Uiso d . P D 0.0467(13) C 2
N N3B 0.44375(6) 0.65842(13) 0.50814(5) 0.0191(2) Uani d . P D 0.0467(13) C 2
H H3NB 0.395088 0.632616 0.489644 0.023 Uiso calc U P R 0.0467(13) C 2
C C21B 0.5455(12) 0.603(2) 0.6074(10) 0.058(12) Uiso d . P D 0.0467(13) C 2
O O7B 0.6110(13) 0.655(3) 0.6150(13) 0.058(8) Uiso d . P D 0.0467(13) C 2
C C22B 0.5078(12) 0.502(2) 0.6492(9) 0.045(9) Uiso d . P D 0.0467(13) C 2
O O6B 0.5358(15) 0.453(3) 0.6993(10) 0.052(7) Uiso d . P D 0.0467(13) C 2
C C23B 0.48189(7) 0.75663(14) 0.47477(6) 0.0178(3) Uani d . P D 0.0467(13) C 2
C C24 0.55741(7) 0.80598(15) 0.50446(6) 0.0196(3) Uani d . . . 1.0 . .
H H24 0.580691 0.771959 0.54498 0.024 Uiso calc U . R 1.0 C 1
C C25 0.59846(7) 0.90494(15) 0.47462(6) 0.0211(3) Uani d . . . 1.0 . .
C C26 0.56528(8) 0.95807(15) 0.41588(6) 0.0232(3) Uani d . . . 1.0 . .
H H26 0.593081 1.027802 0.39596 0.028 Uiso calc U . R 1.0 . .
C C27 0.49037(8) 0.90654(15) 0.38703(6) 0.0222(3) Uani d . . . 1.0 . .
C C28 0.44840(7) 0.80494(15) 0.41519(6) 0.0196(3) Uani d . . . 1.0 . .
H H28 0.397695 0.7691 0.394095 0.024 Uiso calc U . R 1.0 C 1
C C29 0.68065(8) 0.94904(16) 0.50730(7) 0.0257(3) Uani d . P D 0.934(6) D 1
F F1 0.72750(5) 0.82508(13) 0.52129(9) 0.0359(5) Uani d . P D 0.934(6) D 1
F F2 0.68487(8) 1.0210(3) 0.56010(9) 0.0502(5) Uani d U P D 0.934(6) D 1
F F3 0.71589(10) 1.0414(3) 0.47432(10) 0.0590(6) Uani d . P D 0.934(6) D 1
C C29B 0.68065(8) 0.94904(16) 0.50730(7) 0.0257(3) Uani d . P D 0.066(6) D 2
F F1B 0.7292(12) 0.856(3) 0.4924(14) 0.060(7) Uiso d . P D 0.066(6) D 2
F F2B 0.6897(12) 0.965(2) 0.5665(6) 0.023(4) Uiso d U P D 0.066(6) D 2
F F3B 0.6979(13) 1.0814(16) 0.4871(8) 0.030(5) Uiso d . P D 0.066(6) D 2
C C30 0.45228(9) 0.95932(18) 0.32330(7) 0.0289(3) Uani d . P D 0.956(6) E 1
F F4 0.49670(8) 1.05976(16) 0.30157(7) 0.0422(3) Uani d U P D 0.956(6) E 1
F F5 0.43895(12) 0.84109(13) 0.28335(4) 0.0428(5) Uani d . P D 0.956(6) E 1
F F6 0.38266(9) 1.0267(3) 0.31984(8) 0.0530(5) Uani d U P D 0.956(6) E 1
C C30B 0.45228(9) 0.95932(18) 0.32330(7) 0.0289(3) Uani d . P D 0.044(6) E 2
F F4B 0.478(3) 1.045(4) 0.2827(17) 0.060(5) Uiso d U P D 0.044(6) E 2
F F5B 0.4007(19) 0.863(2) 0.2884(10) 0.033(7) Uiso d . P D 0.044(6) E 2
F F6B 0.393(2) 1.052(4) 0.335(2) 0.053(5) Uiso d U P D 0.044(6) E 2
O O1W 0.08556(6) 0.00273(14) 0.68265(5) 0.0274(2) Uani d . . . 1.0 . .
H H1W 0.0552(13) 0.078(3) 0.6775(10) 0.057(6) Uiso d . . . 1.0 . .
H H2W 0.0749(12) -0.058(3) 0.6518(10) 0.054(6) Uiso d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C4 . 1.4760(16) ?
N1 C7 . 1.5133(17) ?
N1 C18 . 1.5149(17) ?
N1 H1N . 0.902(17) ?
C2 C3 . 1.3860(18) ?
C2 C1B . 1.3932(18) ?
C2 C1 . 1.3932(18) ?
C2 H2 . 0.95 ?
C3 C4 . 1.3864(17) ?
C3 H3 . 0.95 ?
C4 C5 . 1.3864(18) ?
C5 C6 . 1.3794(19) ?
C5 H5 . 0.95 ?
C6 C1B . 1.3958(17) ?
C6 C1 . 1.3958(17) ?
C6 H6 . 0.95 ?
C7 C8 . 1.5054(19) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 O1 . 1.4156(16) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
O1 C9 . 1.4207(17) ?
C9 C10 . 1.497(2) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 O2 . 1.4244(18) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
O2 C11 . 1.4286(18) ?
C11 C12 . 1.495(3) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 O3 . 1.421(2) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
O3 C13 . 1.420(2) ?
C13 C14 . 1.490(2) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 O4 . 1.4320(18) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
O4 C15 . 1.4291(18) ?
C15 C16 . 1.494(2) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 O5 . 1.4222(18) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
O5 C17 . 1.4183(17) ?
C17 C18 . 1.504(2) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C1 N2 . 1.4020(16) ?
N2 C19 . 1.3453(17) ?
N2 H2N . 0.85(2) ?
C19 C20 . 1.4063(18) ?
C19 C22 . 1.4833(19) ?
C20 N3 . 1.3371(17) ?
C20 C21 . 1.4810(17) ?
N3 C23 . 1.4012(16) ?
N3 H3N . 0.86(2) ?
C21 O7 . 1.2133(16) ?
C21 C22 . 1.524(2) ?
C22 O6 . 1.2103(18) ?
C23 C28 . 1.3898(17) ?
C23 C24 . 1.3936(18) ?
C1B N2B . 1.4020(16) ?
N2B C19B . 1.326(15) ?
N2B H2NB . 0.88 ?
C19B C20B . 1.385(17) ?
C19B C22B . 1.456(17) ?
C20B N3B . 1.307(15) ?
C20B C21B . 1.448(17) ?
N3B C23B . 1.4012(16) ?
N3B H3NB . 0.88 ?
C21B O7B . 1.199(17) ?
C21B C22B . 1.540(18) ?
C22B O6B . 1.194(17) ?
C23B C28 . 1.3898(17) ?
C23B C24 . 1.3936(18) ?
C24 C25 . 1.3868(18) ?
C24 H24 . 0.95 ?
C25 C26 . 1.3856(19) ?
C25 C29B . 1.4956(18) ?
C25 C29 . 1.4956(18) ?
C26 C27 . 1.3861(19) ?
C26 H26 . 0.95 ?
C27 C28 . 1.3889(19) ?
C27 C30B . 1.4973(19) ?
C27 C30 . 1.4973(19) ?
C28 H28 . 0.95 ?
C29 F2 . 1.3254(18) ?
C29 F3 . 1.3349(19) ?
C29 F1 . 1.3377(18) ?
C29B F1B . 1.271(14) ?
C29B F3B . 1.292(14) ?
C29B F2B . 1.308(14) ?
C30 F4 . 1.3318(17) ?
C30 F6 . 1.3326(19) ?
C30 F5 . 1.3421(19) ?
C30B F4B . 1.332(18) ?
C30B F5B . 1.335(16) ?
C30B F6B . 1.388(18) ?
O1W H1W . 0.83(2) ?
O1W H2W . 0.86(2) ?

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
C4 N1 C7 . . 112.39(10) ?
C4 N1 C18 . . 112.53(10) ?
C7 N1 C18 . . 108.92(10) ?
C4 N1 H1N . . 108.0(10) ?
C7 N1 H1N . . 107.1(10) ?
C18 N1 H1N . . 107.7(10) ?
C3 C2 C1B . . 119.61(11) ?
C3 C2 C1 . . 119.61(11) ?
C3 C2 H2 . . 120.2 ?
C1 C2 H2 . . 120.2 ?
C2 C3 C4 . . 119.87(12) ?
C2 C3 H3 . . 120.1 ?
C4 C3 H3 . . 120.1 ?
C5 C4 C3 . . 120.97(12) ?
C5 C4 N1 . . 120.06(11) ?
C3 C4 N1 . . 118.97(11) ?
C6 C5 C4 . . 119.15(11) ?
C6 C5 H5 . . 120.4 ?
C4 C5 H5 . . 120.4 ?
C5 C6 C1B . . 120.58(12) ?
C5 C6 C1 . . 120.58(12) ?
C5 C6 H6 . . 119.7 ?
C1 C6 H6 . . 119.7 ?
C8 C7 N1 . . 112.23(11) ?
C8 C7 H7A . . 109.2 ?
N1 C7 H7A . . 109.2 ?
C8 C7 H7B . . 109.2 ?
N1 C7 H7B . . 109.2 ?
H7A C7 H7B . . 107.9 ?
O1 C8 C7 . . 107.91(11) ?
O1 C8 H8A . . 110.1 ?
C7 C8 H8A . . 110.1 ?
O1 C8 H8B . . 110.1 ?
C7 C8 H8B . . 110.1 ?
H8A C8 H8B . . 108.4 ?
C8 O1 C9 . . 112.73(10) ?
O1 C9 C10 . . 108.73(12) ?
O1 C9 H9A . . 109.9 ?
C10 C9 H9A . . 109.9 ?
O1 C9 H9B . . 109.9 ?
C10 C9 H9B . . 109.9 ?
H9A C9 H9B . . 108.3 ?
O2 C10 C9 . . 108.92(12) ?
O2 C10 H10A . . 109.9 ?
C9 C10 H10A . . 109.9 ?
O2 C10 H10B . . 109.9 ?
C9 C10 H10B . . 109.9 ?
H10A C10 H10B . . 108.3 ?
C10 O2 C11 . . 112.86(12) ?
O2 C11 C12 . . 108.49(14) ?
O2 C11 H11A . . 110.0 ?
C12 C11 H11A . . 110.0 ?
O2 C11 H11B . . 110.0 ?
C12 C11 H11B . . 110.0 ?
H11A C11 H11B . . 108.4 ?
O3 C12 C11 . . 109.09(15) ?
O3 C12 H12A . . 109.9 ?
C11 C12 H12A . . 109.9 ?
O3 C12 H12B . . 109.9 ?
C11 C12 H12B . . 109.9 ?
H12A C12 H12B . . 108.3 ?
C13 O3 C12 . . 112.67(13) ?
O3 C13 C14 . . 109.62(13) ?
O3 C13 H13A . . 109.7 ?
C14 C13 H13A . . 109.7 ?
O3 C13 H13B . . 109.7 ?
C14 C13 H13B . . 109.7 ?
H13A C13 H13B . . 108.2 ?
O4 C14 C13 . . 109.81(12) ?
O4 C14 H14A . . 109.7 ?
C13 C14 H14A . . 109.7 ?
O4 C14 H14B . . 109.7 ?
C13 C14 H14B . . 109.7 ?
H14A C14 H14B . . 108.2 ?
C15 O4 C14 . . 110.01(11) ?
O4 C15 C16 . . 110.01(13) ?
O4 C15 H15A . . 109.7 ?
C16 C15 H15A . . 109.7 ?
O4 C15 H15B . . 109.7 ?
C16 C15 H15B . . 109.7 ?
H15A C15 H15B . . 108.2 ?
O5 C16 C15 . . 108.98(14) ?
O5 C16 H16A . . 109.9 ?
C15 C16 H16A . . 109.9 ?
O5 C16 H16B . . 109.9 ?
C15 C16 H16B . . 109.9 ?
H16A C16 H16B . . 108.3 ?
C17 O5 C16 . . 112.77(12) ?
O5 C17 C18 . . 107.81(12) ?
O5 C17 H17A . . 110.1 ?
C18 C17 H17A . . 110.1 ?
O5 C17 H17B . . 110.1 ?
C18 C17 H17B . . 110.1 ?
H17A C17 H17B . . 108.5 ?
C17 C18 N1 . . 112.47(11) ?
C17 C18 H18A . . 109.1 ?
N1 C18 H18A . . 109.1 ?
C17 C18 H18B . . 109.1 ?
N1 C18 H18B . . 109.1 ?
H18A C18 H18B . . 107.8 ?
C2 C1 C6 . . 119.80(12) ?
C2 C1 N2 . . 123.50(11) ?
C6 C1 N2 . . 116.69(11) ?
C19 N2 C1 . . 129.66(11) ?
C19 N2 H2N . . 115.3(12) ?
C1 N2 H2N . . 114.9(12) ?
N2 C19 C20 . . 128.20(12) ?
N2 C19 C22 . . 139.39(13) ?
C20 C19 C22 . . 92.38(12) ?
N3 C20 C19 . . 128.04(12) ?
N3 C20 C21 . . 139.79(12) ?
C19 C20 C21 . . 92.14(10) ?
C20 N3 C23 . . 129.71(11) ?
C20 N3 H3N . . 114.5(12) ?
C23 N3 H3N . . 115.8(13) ?
O7 C21 C20 . . 137.97(13) ?
O7 C21 C22 . . 134.12(13) ?
C20 C21 C22 . . 87.91(10) ?
O6 C22 C19 . . 138.19(18) ?
O6 C22 C21 . . 134.25(15) ?
C19 C22 C21 . . 87.51(10) ?
C28 C23 C24 . . 119.99(12) ?
C28 C23 N3 . . 123.56(11) ?
C24 C23 N3 . . 116.46(11) ?
C2 C1B C6 . . 119.80(12) ?
C2 C1B N2B . . 123.50(11) ?
C6 C1B N2B . . 116.69(11) ?
C19B N2B C1B . . 126.8(9) ?
C19B N2B H2NB . . 116.6 ?
C1B N2B H2NB . . 116.6 ?
N2B C19B C20B . . 126.1(17) ?
N2B C19B C22B . . 140.2(17) ?
C20B C19B C22B . . 93.6(13) ?
N3B C20B C19B . . 133.1(18) ?
N3B C20B C21B . . 134.4(18) ?
C19B C20B C21B . . 92.5(13) ?
C20B N3B C23B . . 129.1(10) ?
C20B N3B H3NB . . 115.4 ?
C23B N3B H3NB . . 115.4 ?
O7B C21B C20B . . 141.(2) ?
O7B C21B C22B . . 131.(2) ?
C20B C21B C22B . . 87.7(12) ?
O6B C22B C19B . . 144.(2) ?
O6B C22B C21B . . 130.(2) ?
C19B C22B C21B . . 86.2(12) ?
C28 C23B C24 . . 119.99(12) ?
C28 C23B N3B . . 123.56(11) ?
C24 C23B N3B . . 116.46(11) ?
C25 C24 C23 . . 119.76(12) ?
C25 C24 C23B . . 119.76(12) ?
C25 C24 H24 . . 120.1 ?
C23 C24 H24 . . 120.1 ?
C26 C25 C24 . . 121.18(12) ?
C26 C25 C29B . . 121.04(12) ?
C24 C25 C29B . . 117.76(12) ?
C26 C25 C29 . . 121.04(12) ?
C24 C25 C29 . . 117.76(12) ?
C25 C26 C27 . . 118.09(12) ?
C25 C26 H26 . . 121.0 ?
C27 C26 H26 . . 121.0 ?
C26 C27 C28 . . 122.09(12) ?
C26 C27 C30B . . 120.13(12) ?
C28 C27 C30B . . 117.77(12) ?
C26 C27 C30 . . 120.13(12) ?
C28 C27 C30 . . 117.77(12) ?
C27 C28 C23 . . 118.84(12) ?
C27 C28 C23B . . 118.84(12) ?
C27 C28 H28 . . 120.6 ?
C23 C28 H28 . . 120.6 ?
F2 C29 F3 . . 106.41(15) ?
F2 C29 F1 . . 105.40(14) ?
F3 C29 F1 . . 105.73(14) ?
F2 C29 C25 . . 113.53(12) ?
F3 C29 C25 . . 113.28(13) ?
F1 C29 C25 . . 111.84(11) ?
F1B C29B F3B . . 104.0(12) ?
F1B C29B F2B . . 114.2(13) ?
F3B C29B F2B . . 106.4(11) ?
F1B C29B C25 . . 109.3(10) ?
F3B C29B C25 . . 109.2(10) ?
F2B C29B C25 . . 113.2(9) ?
F4 C30 F6 . . 107.33(15) ?
F4 C30 F5 . . 105.82(12) ?
F6 C30 F5 . . 106.47(14) ?
F4 C30 C27 . . 112.62(13) ?
F6 C30 C27 . . 112.21(13) ?
F5 C30 C27 . . 111.95(12) ?
F4B C30B F5B . . 103.6(18) ?
F4B C30B F6B . . 102.(2) ?
F5B C30B F6B . . 92.3(18) ?
F4B C30B C27 . . 133.(2) ?
F5B C30B C27 . . 117.0(10) ?
F6B C30B C27 . . 100.(2) ?
H1W O1W H2W . . 111.(2) ?

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
C1B C2 C3 C4 . . . . -0.55(19) ?
C1 C2 C3 C4 . . . . -0.55(19) ?
C2 C3 C4 C5 . . . . 0.3(2) ?
C2 C3 C4 N1 . . . . 179.83(12) ?
C7 N1 C4 C5 . . . . -62.62(15) ?
C18 N1 C4 C5 . . . . 60.79(15) ?
C7 N1 C4 C3 . . . . 117.83(13) ?
C18 N1 C4 C3 . . . . -118.76(13) ?
C3 C4 C5 C6 . . . . 0.24(19) ?
N1 C4 C5 C6 . . . . -179.30(11) ?
C4 C5 C6 C1B . . . . -0.50(19) ?
C4 C5 C6 C1 . . . . -0.50(19) ?
C4 N1 C7 C8 . . . . -60.53(14) ?
C18 N1 C7 C8 . . . . 174.08(11) ?
N1 C7 C8 O1 . . . . -66.97(14) ?
C7 C8 O1 C9 . . . . 173.23(11) ?
C8 O1 C9 C10 . . . . 177.71(12) ?
O1 C9 C10 O2 . . . . 68.12(15) ?
C9 C10 O2 C11 . . . . -178.07(13) ?
C10 O2 C11 C12 . . . . -168.38(14) ?
O2 C11 C12 O3 . . . . -67.59(18) ?
C11 C12 O3 C13 . . . . 165.62(14) ?
C12 O3 C13 C14 . . . . 175.11(13) ?
O3 C13 C14 O4 . . . . 66.91(17) ?
C13 C14 O4 C15 . . . . -175.89(14) ?
C14 O4 C15 C16 . . . . -172.04(14) ?
O4 C15 C16 O5 . . . . -63.23(17) ?
C15 C16 O5 C17 . . . . 179.94(12) ?
C16 O5 C17 C18 . . . . -169.83(12) ?
O5 C17 C18 N1 . . . . 62.36(14) ?
C4 N1 C18 C17 . . . . 54.60(15) ?
C7 N1 C18 C17 . . . . 179.92(11) ?
C3 C2 C1 C6 . . . . 0.29(19) ?
C3 C2 C1 N2 . . . . 179.71(12) ?
C5 C6 C1 C2 . . . . 0.24(19) ?
C5 C6 C1 N2 . . . . -179.22(12) ?
C2 C1 N2 C19 . . . . -3.5(2) ?
C6 C1 N2 C19 . . . . 175.93(13) ?
C1 N2 C19 C20 . . . . -175.08(13) ?
C1 N2 C19 C22 . . . . 7.2(3) ?
N2 C19 C20 N3 . . . . -1.9(2) ?
C22 C19 C20 N3 . . . . 176.62(13) ?
N2 C19 C20 C21 . . . . 179.65(13) ?
C22 C19 C20 C21 . . . . -1.85(10) ?
C19 C20 N3 C23 . . . . -175.54(13) ?
C21 C20 N3 C23 . . . . 2.1(3) ?
N3 C20 C21 O7 . . . . 3.1(3) ?
C19 C20 C21 O7 . . . . -178.74(16) ?
N3 C20 C21 C22 . . . . -176.33(17) ?
C19 C20 C21 C22 . . . . 1.80(10) ?
N2 C19 C22 O6 . . . . 2.2(3) ?
C20 C19 C22 O6 . . . . -175.95(18) ?
N2 C19 C22 C21 . . . . 179.99(17) ?
C20 C19 C22 C21 . . . . 1.80(10) ?
O7 C21 C22 O6 . . . . -3.3(3) ?
C20 C21 C22 O6 . . . . 176.20(17) ?
O7 C21 C22 C19 . . . . 178.80(15) ?
C20 C21 C22 C19 . . . . -1.71(10) ?
C20 N3 C23 C28 . . . . -7.1(2) ?
C20 N3 C23 C24 . . . . 172.93(12) ?
C3 C2 C1B C6 . . . . 0.29(19) ?
C3 C2 C1B N2B . . . . 179.71(12) ?
C5 C6 C1B C2 . . . . 0.24(19) ?
C5 C6 C1B N2B . . . . -179.22(12) ?
C2 C1B N2B C19B . . . . -178.6(17) ?
C6 C1B N2B C19B . . . . 0.9(17) ?
C1B N2B C19B C20B . . . . 175.9(9) ?
C1B N2B C19B C22B . . . . -3.(4) ?
N2B C19B C20B N3B . . . . 0.(2) ?
C22B C19B C20B N3B . . . . 180.(3) ?
N2B C19B C20B C21B . . . . -180.(3) ?
C22B C19B C20B C21B . . . . -0.1(4) ?
C19B C20B N3B C23B . . . . 176.2(11) ?
C21B C20B N3B C23B . . . . -4.(4) ?
N3B C20B C21B O7B . . . . 0.(3) ?
C19B C20B C21B O7B . . . . -179.8(8) ?
N3B C20B C21B C22B . . . . -180.(3) ?
C19B C20B C21B C22B . . . . 0.1(4) ?
N2B C19B C22B O6B . . . . -1.(4) ?
C20B C19B C22B O6B . . . . 179.5(16) ?
N2B C19B C22B C21B . . . . 179.(3) ?
C20B C19B C22B C21B . . . . 0.1(4) ?
O7B C21B C22B O6B . . . . 0.3(16) ?
C20B C21B C22B O6B . . . . -179.6(11) ?
O7B C21B C22B C19B . . . . 179.8(7) ?
C20B C21B C22B C19B . . . . -0.1(4) ?
C20B N3B C23B C28 . . . . 176.5(18) ?
C20B N3B C23B C24 . . . . -3.4(18) ?
C28 C23 C24 C25 . . . . 0.86(19) ?
N3 C23 C24 C25 . . . . -179.20(11) ?
C28 C23B C24 C25 . . . . 0.86(19) ?
N3B C23B C24 C25 . . . . -179.20(11) ?
C23 C24 C25 C26 . . . . 1.02(19) ?
C23B C24 C25 C26 . . . . 1.02(19) ?
C23B C24 C25 C29B . . . . -177.34(12) ?
C23 C24 C25 C29 . . . . -177.34(12) ?
C24 C25 C26 C27 . . . . -1.52(19) ?
C29B C25 C26 C27 . . . . 176.79(12) ?
C29 C25 C26 C27 . . . . 176.79(12) ?
C25 C26 C27 C28 . . . . 0.2(2) ?
C25 C26 C27 C30B . . . . -179.39(12) ?
C25 C26 C27 C30 . . . . -179.39(12) ?
C26 C27 C28 C23 . . . . 1.66(19) ?
C30 C27 C28 C23 . . . . -178.78(12) ?
C26 C27 C28 C23B . . . . 1.66(19) ?
C30B C27 C28 C23B . . . . -178.78(12) ?
C24 C23 C28 C27 . . . . -2.15(19) ?
N3 C23 C28 C27 . . . . 177.91(12) ?
C24 C23B C28 C27 . . . . -2.15(19) ?
N3B C23B C28 C27 . . . . 177.91(12) ?
C26 C25 C29 F2 . . . . 121.6(2) ?
C24 C25 C29 F2 . . . . -60.0(2) ?
C26 C25 C29 F3 . . . . 0.1(2) ?
C24 C25 C29 F3 . . . . 178.45(19) ?
C26 C25 C29 F1 . . . . -119.27(16) ?
C24 C25 C29 F1 . . . . 59.09(18) ?
C26 C25 C29B F1B . . . . -85.8(16) ?
C24 C25 C29B F1B . . . . 92.6(16) ?
C26 C25 C29B F3B . . . . 27.4(9) ?
C24 C25 C29B F3B . . . . -154.2(9) ?
C26 C25 C29B F2B . . . . 145.7(9) ?
C24 C25 C29B F2B . . . . -36.0(10) ?
C26 C27 C30 F4 . . . . -2.3(2) ?
C28 C27 C30 F4 . . . . 178.13(13) ?
C26 C27 C30 F6 . . . . -123.54(17) ?
C28 C27 C30 F6 . . . . 56.9(2) ?
C26 C27 C30 F5 . . . . 116.81(17) ?
C28 C27 C30 F5 . . . . -62.77(18) ?
C26 C27 C30B F4B . . . . 5.(2) ?
C28 C27 C30B F4B . . . . -174.(2) ?
C26 C27 C30B F5B . . . . 151.2(17) ?
C28 C27 C30B F5B . . . . -28.4(17) ?
C26 C27 C30B F6B . . . . -110.9(19) ?
C28 C27 C30B F6B . . . . 69.5(19) ?

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
N1 H1N O1W . 0.902(17) 1.804(18) 2.7063(15) 178.2(16) ?
N2^a H2N^a Cl1^a . 0.85(2) 2.33(2) 3.1854(12) 174.1(16) ?
N3^a H3N^a Cl1^a . 0.86(2) 2.23(2) 3.0935(12) 179.2(18) ?
N2B^b H2NB^b Cl1B^b . 0.88 2.16 3.037(11) 174.6 ?
N3B^b H3NB^b Cl1B^b . 0.88 2.35 3.216(12) 167.4 ?
O1W H1W O4 . 0.83(2) 2.04(2) 2.8656(16) 174.(2) ?
O1W H2W O2 . 0.86(2) 2.05(2) 2.9005(15) 179.(2) ?

####################################################################### 
# 
# 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_1+H2O
_database_code_depnum_ccdc_archive 'CCDC 2385739'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Department of Chemistry, University of Florida
United States of America
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H35 F6 N3 O8'
_chemical_formula_iupac          ?
_chemical_formula_weight         679.61
_chemical_absolute_configuration unk

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   4.6699(2)
_cell_length_b                   15.4753(7)
_cell_length_c                   20.6600(9)
_cell_angle_alpha                89.087(2)
_cell_angle_beta                 88.544(2)
_cell_angle_gamma                88.775(2)
_cell_volume                     1492.06(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1233
_cell_measurement_theta_min      2.9573
_cell_measurement_theta_max      28.3467
_cell_measurement_temperature    130.0(5)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.373
_exptl_crystal_size_min          0.046
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708

_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      130.0(5)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ο and φ scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            69491
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_full        27.96
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
;

_reflns_number_total             14293
_reflns_number_gt                13600
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0710
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.046
_refine_ls_number_reflns         14293
_refine_ls_number_parameters     907
_refine_ls_number_restraints     33
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+0.2610P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 6441 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(10)

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'
F F 0.0171 0.0103 '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'

_computing_data_collection       'APEX3 V2019 (Bruker Nano, Inc., 2019)'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ' '
_computing_publication_material  'APEX3 V2019 (Bruker Nano, Inc., 2019)'

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_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A -0.1989(4) 0.31267(12) 0.40024(8) 0.0157(3) Uani d . . . 1.0 . .
C C2A -0.2831(4) 0.23879(12) 0.36908(9) 0.0172(3) Uani d . . . 1.0 . .
H H2A -0.210577 0.183657 0.38234 0.021 Uiso calc U . R 1.0 . .
C C3A -0.4728(4) 0.24559(12) 0.31865(9) 0.0177(3) Uani d . . . 1.0 . .
H H3A -0.529644 0.194463 0.298076 0.021 Uiso calc U . R 1.0 . .
C C4A -0.5843(4) 0.32622(12) 0.29691(9) 0.0158(3) Uani d . . . 1.0 . .
C C5A -0.5011(4) 0.39978(12) 0.33051(9) 0.0175(3) Uani d . . . 1.0 . .
H H5A -0.575175 0.455099 0.318143 0.021 Uiso calc U . R 1.0 . .
C C6A -0.3129(4) 0.39281(12) 0.38137(9) 0.0172(3) Uani d . . . 1.0 . .
H H6A -0.261242 0.44325 0.403546 0.021 Uiso calc U . R 1.0 . .
N N1A -0.7647(3) 0.33190(10) 0.24489(8) 0.0181(3) Uani d . . . 1.0 . .
C C7A -0.8919(4) 0.41445(12) 0.22489(9) 0.0181(4) Uani d . . . 1.0 . .
H H7AA -0.93446 0.44914 0.263959 0.022 Uiso calc U . R 1.0 . .
H H7AB -1.076195 0.403606 0.204112 0.022 Uiso calc U . R 1.0 . .
C C8A -0.7052(4) 0.46720(12) 0.17817(9) 0.0178(3) Uani d . . . 1.0 . .
H H8AA -0.80311 0.523389 0.169393 0.021 Uiso calc U . R 1.0 . .
H H8AB -0.522412 0.479171 0.199208 0.021 Uiso calc U . R 1.0 . .
O O1A -0.6438(3) 0.42590(9) 0.11830(6) 0.0192(3) Uani d . . . 1.0 . .
C C9A -0.8780(5) 0.43249(15) 0.07534(10) 0.0262(4) Uani d . . . 1.0 . .
H H9AA -0.928091 0.49414 0.067275 0.031 Uiso calc U . R 1.0 . .
H H9AB -1.047376 0.404321 0.0954 0.031 Uiso calc U . R 1.0 . .
C C10A -0.7991(5) 0.38977(15) 0.01225(10) 0.0275(4) Uani d . . . 1.0 . .
H H10A -0.717571 0.331212 0.020671 0.033 Uiso calc U . R 1.0 . .
H H10B -0.972154 0.384024 -0.013921 0.033 Uiso calc U . R 1.0 . .
O O2A -0.5935(4) 0.44109(11) -0.02229(7) 0.0311(4) Uani d . . . 1.0 . .
C C11A -0.6194(5) 0.44229(13) -0.09067(10) 0.0258(4) Uani d . . . 1.0 . .
H H11A -0.528795 0.495017 -0.108659 0.031 Uiso calc U . R 1.0 . .
H H11B -0.825132 0.445534 -0.101091 0.031 Uiso calc U . R 1.0 . .
C C12A -0.4838(5) 0.36426(13) -0.12307(10) 0.0247(4) Uani d . . . 1.0 . .
H H12A -0.461649 0.375471 -0.170228 0.03 Uiso calc U . R 1.0 . .
H H12B -0.291379 0.352405 -0.105497 0.03 Uiso calc U . R 1.0 . .
O O3A -0.6613(3) 0.29144(9) -0.11154(7) 0.0252(3) Uani d . . . 1.0 . .
C C13A -0.5088(5) 0.21178(14) -0.12058(11) 0.0304(5) Uani d . . . 1.0 . .
H H13A -0.380206 0.217308 -0.159207 0.036 Uiso calc U . R 1.0 . .
H H13B -0.647411 0.166107 -0.129215 0.036 Uiso calc U . R 1.0 . .
C C14A -0.3328(5) 0.18414(15) -0.06337(12) 0.0328(5) Uani d . . . 1.0 . .
H H14A -0.206168 0.134448 -0.07518 0.039 Uiso calc U . R 1.0 . .
H H14B -0.211327 0.232239 -0.050392 0.039 Uiso calc U . R 1.0 . .
O O4A -0.5190(3) 0.16053(10) -0.01147(7) 0.0290(3) Uani d . . . 1.0 . .
C C15A -0.3644(6) 0.13392(17) 0.04409(12) 0.0390(6) Uani d . . . 1.0 . .
H H15A -0.262714 0.183739 0.061353 0.047 Uiso calc U . R 1.0 . .
H H15B -0.219948 0.088882 0.032005 0.047 Uiso calc U . R 1.0 . .
C C16A -0.5670(7) 0.09874(14) 0.09504(12) 0.0418(7) Uani d . . . 1.0 . .
H H16A -0.682473 0.053643 0.075324 0.05 Uiso calc U . R 1.0 . .
H H16B -0.452926 0.070417 0.129435 0.05 Uiso calc U . R 1.0 . .
O O5A -0.7565(4) 0.16033(10) 0.12420(7) 0.0300(3) Uani d . . . 1.0 . .
C C17A -0.6166(4) 0.21915(13) 0.16437(9) 0.0220(4) Uani d . . . 1.0 . .
H H17A -0.530308 0.266248 0.137951 0.026 Uiso calc U . R 1.0 . .
H H17B -0.463155 0.189001 0.188705 0.026 Uiso calc U . R 1.0 . .
C C18A -0.8464(4) 0.25535(12) 0.21076(9) 0.0201(4) Uani d . . . 1.0 . .
H H18A -1.020417 0.269445 0.185964 0.024 Uiso calc U . R 1.0 . .
H H18B -0.896776 0.209839 0.243042 0.024 Uiso calc U . R 1.0 . .
N N2A 0.0004(3) 0.31122(10) 0.45124(8) 0.0159(3) Uani d . . . 1.0 . .
H H2NA 0.043(5) 0.3622(18) 0.4675(12) 0.024(6) Uiso d . . . 1.0 . .
C C19A 0.1491(4) 0.24541(11) 0.47588(8) 0.0148(3) Uani d . . . 1.0 . .
C C20A 0.3500(4) 0.24410(11) 0.52664(9) 0.0153(3) Uani d . . . 1.0 . .
N N3A 0.4412(3) 0.31091(10) 0.56115(7) 0.0157(3) Uani d . . . 1.0 . .
H H3NA 0.378(5) 0.3601(16) 0.5503(11) 0.013(5) Uiso d . . . 1.0 . .
C C21A 0.3981(4) 0.15080(12) 0.52179(9) 0.0196(4) Uani d . . . 1.0 . .
O O7A 0.5431(4) 0.09384(9) 0.54847(8) 0.0312(4) Uani d . . . 1.0 . .
C C22A 0.1927(4) 0.15062(12) 0.46746(9) 0.0175(3) Uani d . . . 1.0 . .
O O6A 0.1081(3) 0.09473(9) 0.43211(7) 0.0234(3) Uani d . . . 1.0 . .
C C23A 0.6386(4) 0.30922(11) 0.61118(8) 0.0150(3) Uani d . . . 1.0 . .
C C24A 0.6997(4) 0.38756(12) 0.63997(9) 0.0162(3) Uani d . . . 1.0 . .
H H24A 0.61448 0.439946 0.624465 0.019 Uiso calc U . R 1.0 . .
C C25A 0.8857(4) 0.38851(12) 0.69146(9) 0.0182(4) Uani d . . . 1.0 . .
C C26A 1.0134(4) 0.31261(13) 0.71518(9) 0.0193(4) Uani d . . . 1.0 . .
H H26A 1.137671 0.31344 0.750851 0.023 Uiso calc U . R 1.0 . .
C C27A 0.9532(4) 0.23571(12) 0.68506(9) 0.0182(4) Uani d . . . 1.0 . .
C C28A 0.7706(4) 0.23284(12) 0.63349(9) 0.0168(3) Uani d . . . 1.0 . .
H H28A 0.735285 0.179453 0.613392 0.02 Uiso calc U . R 1.0 . .
C C29A 0.9501(4) 0.47408(12) 0.72069(10) 0.0223(4) Uani d . . . 1.0 . .
F F1A 1.1301(3) 0.51959(8) 0.68259(7) 0.0335(3) Uani d . . . 1.0 . .
F F2A 0.7149(3) 0.52344(9) 0.72867(8) 0.0401(4) Uani d . . . 1.0 . .
F F3A 1.0724(4) 0.46546(9) 0.77789(7) 0.0394(3) Uani d . . . 1.0 . .
C C30A 1.0795(4) 0.15203(13) 0.71071(10) 0.0224(4) Uani d . P D 0.637(19) A 1
F F4A 1.033(3) 0.0836(3) 0.6732(3) 0.058(2) Uani d U P D 0.637(19) A 1
F F5A 1.3513(12) 0.1533(5) 0.7233(5) 0.0496(18) Uani d U P D 0.637(19) A 1
F F6A 0.9510(14) 0.1290(4) 0.7686(3) 0.0387(12) Uani d . P D 0.637(19) A 1
C C30C 1.0795(4) 0.15203(13) 0.71071(10) 0.0224(4) Uani d . P D 0.363(19) A 2
F F4C 1.173(3) 0.1045(7) 0.6616(3) 0.041(2) Uani d U P D 0.363(19) A 2
F F5C 1.325(3) 0.1674(8) 0.7413(7) 0.046(3) Uani d . P D 0.363(19) A 2
F F6C 0.916(2) 0.1115(8) 0.7473(9) 0.051(3) Uani d U P D 0.363(19) A 2
O O8A 0.7614(3) -0.03844(9) 0.47963(8) 0.0223(3) Uani d . . . 1.0 . .
H H81A 0.679(7) -0.002(2) 0.5007(16) 0.040(8) Uiso d . . . 1.0 . .
H H82A 0.875(7) -0.008(2) 0.4578(15) 0.042(8) Uiso d . . . 1.0 . .
C C1B 1.1122(4) 0.80574(11) 0.59832(8) 0.0149(3) Uani d . . . 1.0 . .
C C2B 1.1925(4) 0.73076(11) 0.63181(9) 0.0159(3) Uani d . . . 1.0 . .
H H2B 1.118298 0.676728 0.619964 0.019 Uiso calc U . R 1.0 . .
C C3B 1.3806(4) 0.73478(12) 0.68244(9) 0.0166(3) Uani d . . . 1.0 . .
H H3B 1.43487 0.682911 0.704537 0.02 Uiso calc U . R 1.0 . .
C C4B 1.4934(4) 0.81348(12) 0.70204(8) 0.0154(3) Uani d . . . 1.0 . .
C C5B 1.4156(4) 0.88825(12) 0.66634(9) 0.0165(3) Uani d . . . 1.0 . .
H H5B 1.492686 0.942288 0.677234 0.02 Uiso calc U . R 1.0 . .
C C6B 1.2276(4) 0.88419(12) 0.61538(9) 0.0169(3) Uani d . . . 1.0 . .
H H6B 1.177472 0.935417 0.591982 0.02 Uiso calc U . R 1.0 . .
N N1B 1.6709(3) 0.81712(10) 0.75471(7) 0.0168(3) Uani d . . . 1.0 . .
C C7B 1.7899(4) 0.73826(12) 0.78403(9) 0.0172(3) Uani d . . . 1.0 . .
H H7BA 1.98033 0.750802 0.801218 0.021 Uiso calc U . R 1.0 . .
H H7BB 1.81808 0.694309 0.750031 0.021 Uiso calc U . R 1.0 . .
C C8B 1.6030(4) 0.70068(13) 0.83857(9) 0.0222(4) Uani d . . . 1.0 . .
H H8BA 1.562586 0.745052 0.871753 0.027 Uiso calc U . R 1.0 . .
H H8BB 1.418288 0.682433 0.821301 0.027 Uiso calc U . R 1.0 . .
O O1B 1.7493(3) 0.62818(9) 0.86690(7) 0.0234(3) Uani d . . . 1.0 . .
C C9B 1.8937(4) 0.64701(13) 0.92456(9) 0.0207(4) Uani d . . . 1.0 . .
H H9BA 1.980584 0.704688 0.920259 0.025 Uiso calc U . R 1.0 . .
H H9BB 2.049654 0.603719 0.931359 0.025 Uiso calc U . R 1.0 . .
C C10B 1.6873(4) 0.64574(14) 0.98236(9) 0.0235(4) Uani d . . . 1.0 . .
H H10C 1.539769 0.692209 0.977909 0.028 Uiso calc U . R 1.0 . .
H H10D 1.590307 0.589526 0.985639 0.028 Uiso calc U . R 1.0 . .
O O2B 1.8511(3) 0.65880(9) 1.03820(6) 0.0199(3) Uani d . . . 1.0 . .
C C11B 1.6945(4) 0.64189(13) 1.09695(9) 0.0208(4) Uani d . . . 1.0 . .
H H11C 1.827056 0.643816 1.13351 0.025 Uiso calc U . R 1.0 . .
H H11D 1.618555 0.582715 1.095652 0.025 Uiso calc U . R 1.0 . .
C C12B 1.4484(4) 0.70483(12) 1.10941(9) 0.0195(4) Uani d . . . 1.0 . .
H H12C 1.313127 0.70375 1.073312 0.023 Uiso calc U . R 1.0 . .
H H12D 1.343737 0.688489 1.149891 0.023 Uiso calc U . R 1.0 . .
O O3B 1.5603(3) 0.78902(9) 1.11485(7) 0.0231(3) Uani d . . . 1.0 . .
C C13B 1.3433(5) 0.85366(14) 1.12430(10) 0.0268(4) Uani d . . . 1.0 . .
H H13C 1.436622 0.908604 1.134148 0.032 Uiso calc U . R 1.0 . .
H H13D 1.224734 0.837139 1.162738 0.032 Uiso calc U . R 1.0 . .
C C14B 1.1473(4) 0.86969(14) 1.06808(10) 0.0250(4) Uani d . . . 1.0 . .
H H14C 1.056242 0.815023 1.056566 0.03 Uiso calc U . R 1.0 . .
H H14D 0.994005 0.911763 1.080648 0.03 Uiso calc U . R 1.0 . .
O O4B 1.3059(3) 0.90245(9) 1.01368(7) 0.0217(3) Uani d . . . 1.0 . .
C C15B 1.1202(4) 0.91764(13) 0.96111(10) 0.0227(4) Uani d . . . 1.0 . .
H H15C 0.948638 0.950936 0.976225 0.027 Uiso calc U . R 1.0 . .
H H15D 1.056362 0.86173 0.944559 0.027 Uiso calc U . R 1.0 . .
C C16B 1.2710(4) 0.96707(12) 0.90755(9) 0.0211(4) Uani d . . . 1.0 . .
H H16C 1.127273 0.994722 0.879057 0.025 Uiso calc U . R 1.0 . .
H H16D 1.384789 1.013286 0.926348 0.025 Uiso calc U . R 1.0 . .
O O5B 1.4558(3) 0.91143(8) 0.87017(6) 0.0201(3) Uani d . . . 1.0 . .
C C17B 1.5543(4) 0.95491(12) 0.81307(9) 0.0188(4) Uani d . . . 1.0 . .
H H17C 1.641196 1.010197 0.824622 0.023 Uiso calc U . R 1.0 . .
H H17D 1.39049 0.96811 0.784794 0.023 Uiso calc U . R 1.0 . .
C C18B 1.7742(4) 0.89901(12) 0.77707(9) 0.0182(3) Uani d . . . 1.0 . .
H H18C 1.848169 0.932294 0.739124 0.022 Uiso calc U . R 1.0 . .
H H18D 1.937094 0.887119 0.805872 0.022 Uiso calc U . R 1.0 . .
N N2B 0.9150(3) 0.80729(10) 0.54688(7) 0.0151(3) Uani d . . . 1.0 . .
H H2NB 0.890(5) 0.8591(16) 0.5299(11) 0.017(5) Uiso d . . . 1.0 . .
C C19B 0.7608(4) 0.74444(11) 0.52424(8) 0.0139(3) Uani d . . . 1.0 . .
C C20B 0.5586(4) 0.74731(11) 0.47393(8) 0.0141(3) Uani d . . . 1.0 . .
N N3B 0.4710(3) 0.81647(10) 0.43824(7) 0.0149(3) Uani d . . . 1.0 . .
H H3NB 0.542(5) 0.8663(15) 0.4464(10) 0.011(5) Uiso d . . . 1.0 . .
C C21B 0.5010(4) 0.65524(12) 0.48168(9) 0.0172(3) Uani d . . . 1.0 . .
O O7B 0.3467(3) 0.60176(9) 0.45734(7) 0.0248(3) Uani d . . . 1.0 . .
C C22B 0.7128(4) 0.65036(11) 0.53469(9) 0.0159(3) Uani d . . . 1.0 . .
O O6B 0.7966(3) 0.59254(8) 0.57066(7) 0.0209(3) Uani d . . . 1.0 . .
C C23B 0.2739(4) 0.81848(12) 0.38816(8) 0.0145(3) Uani d . . . 1.0 . .
C C24B 0.2179(4) 0.89800(12) 0.35730(9) 0.0169(3) Uani d . . . 1.0 . .
H H24B 0.307456 0.948778 0.371211 0.02 Uiso calc U . R 1.0 . .
C C25B 0.0302(4) 0.90210(12) 0.30615(9) 0.0184(4) Uani d . . . 1.0 . .
C C26B -0.1057(4) 0.82921(13) 0.28496(9) 0.0185(4) Uani d . . . 1.0 . .
H H26B -0.233768 0.832566 0.249978 0.022 Uiso calc U . R 1.0 . .
C C27B -0.0479(4) 0.75131(12) 0.31663(9) 0.0163(3) Uani d . . . 1.0 . .
C C28B 0.1381(4) 0.74466(12) 0.36781(9) 0.0165(3) Uani d . . . 1.0 . .
H H28B 0.172673 0.690472 0.388741 0.02 Uiso calc U . R 1.0 . .
C C29B -0.0295(5) 0.98876(13) 0.27414(10) 0.0255(4) Uani d . . . 1.0 . .
F F1B 0.2051(3) 1.03443(11) 0.26601(10) 0.0572(5) Uani d . . . 1.0 . .
F F2B -0.2115(3) 1.03711(9) 0.30967(8) 0.0425(4) Uani d . . . 1.0 . .
F F3B -0.1474(4) 0.98150(9) 0.21668(7) 0.0485(4) Uani d . . . 1.0 . .
C C30B -0.1776(4) 0.66958(13) 0.29400(9) 0.0206(4) Uani d . . . 1.0 . .
F F4B 0.0093(3) 0.62290(9) 0.25824(7) 0.0382(3) Uani d . . . 1.0 . .
F F5B -0.4045(3) 0.68408(9) 0.25733(7) 0.0363(3) Uani d . . . 1.0 . .
F F6B -0.2644(3) 0.61897(9) 0.34321(6) 0.0386(3) Uani d . . . 1.0 . .
O O8B 0.1520(3) 0.46094(9) 0.51892(7) 0.0212(3) Uani d . . . 1.0 . .
H H81B 0.227(7) 0.499(2) 0.4976(15) 0.040(8) Uiso d . . . 1.0 . .
H H82B 0.037(7) 0.486(2) 0.5399(15) 0.037(8) Uiso d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.390(2) ?
C1A C6A . 1.393(3) ?
C1A N2A . 1.423(2) ?
C2A C3A . 1.386(3) ?
C2A H2A . 0.95 ?
C3A C4A . 1.413(3) ?
C3A H3A . 0.95 ?
C4A N1A . 1.383(2) ?
C4A C5A . 1.409(3) ?
C5A C6A . 1.389(3) ?
C5A H5A . 0.95 ?
C6A H6A . 0.95 ?
N1A C18A . 1.451(2) ?
N1A C7A . 1.456(2) ?
C7A C8A . 1.524(3) ?
C7A H7AA . 0.99 ?
C7A H7AB . 0.99 ?
C8A O1A . 1.421(2) ?
C8A H8AA . 0.99 ?
C8A H8AB . 0.99 ?
O1A C9A . 1.427(2) ?
C9A C10A . 1.505(3) ?
C9A H9AA . 0.99 ?
C9A H9AB . 0.99 ?
C10A O2A . 1.429(2) ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
O2A C11A . 1.421(2) ?
C11A C12A . 1.510(3) ?
C11A H11A . 0.99 ?
C11A H11B . 0.99 ?
C12A O3A . 1.427(2) ?
C12A H12A . 0.99 ?
C12A H12B . 0.99 ?
O3A C13A . 1.423(3) ?
C13A C14A . 1.508(3) ?
C13A H13A . 0.99 ?
C13A H13B . 0.99 ?
C14A O4A . 1.412(3) ?
C14A H14A . 0.99 ?
C14A H14B . 0.99 ?
O4A C15A . 1.422(3) ?
C15A C16A . 1.501(4) ?
C15A H15A . 0.99 ?
C15A H15B . 0.99 ?
C16A O5A . 1.418(3) ?
C16A H16A . 0.99 ?
C16A H16B . 0.99 ?
O5A C17A . 1.422(2) ?
C17A C18A . 1.524(3) ?
C17A H17A . 0.99 ?
C17A H17B . 0.99 ?
C18A H18A . 0.99 ?
C18A H18B . 0.99 ?
N2A C19A . 1.323(2) ?
N2A H2NA . 0.89(3) ?
C19A C20A . 1.424(2) ?
C19A C22A . 1.489(2) ?
C20A N3A . 1.348(2) ?
C20A C21A . 1.461(3) ?
N3A C23A . 1.402(2) ?
N3A H3NA . 0.84(2) ?
C21A O7A . 1.232(2) ?
C21A C22A . 1.495(3) ?
C22A O6A . 1.219(2) ?
C23A C24A . 1.397(2) ?
C23A C28A . 1.398(3) ?
C24A C25A . 1.391(3) ?
C24A H24A . 0.95 ?
C25A C26A . 1.393(3) ?
C25A C29A . 1.503(3) ?
C26A C27A . 1.389(3) ?
C26A H26A . 0.95 ?
C27A C28A . 1.383(3) ?
C27A C30C . 1.506(3) ?
C27A C30A . 1.506(3) ?
C28A H28A . 0.95 ?
C29A F3A . 1.329(2) ?
C29A F2A . 1.333(2) ?
C29A F1A . 1.340(2) ?
C30A F5A . 1.303(6) ?
C30A F4A . 1.347(4) ?
C30A F6A . 1.369(5) ?
C30C F6C . 1.234(10) ?
C30C F4C . 1.322(6) ?
C30C F5C . 1.348(10) ?
O8A H81A . 0.81(3) ?
O8A H82A . 0.84(3) ?
C1B C2B . 1.391(2) ?
C1B C6B . 1.393(3) ?
C1B N2B . 1.424(2) ?
C2B C3B . 1.386(3) ?
C2B H2B . 0.95 ?
C3B C4B . 1.407(3) ?
C3B H3B . 0.95 ?
C4B N1B . 1.387(2) ?
C4B C5B . 1.408(3) ?
C5B C6B . 1.391(3) ?
C5B H5B . 0.95 ?
C6B H6B . 0.95 ?
N1B C18B . 1.452(2) ?
N1B C7B . 1.459(2) ?
C7B C8B . 1.523(3) ?
C7B H7BA . 0.99 ?
C7B H7BB . 0.99 ?
C8B O1B . 1.426(2) ?
C8B H8BA . 0.99 ?
C8B H8BB . 0.99 ?
O1B C9B . 1.421(2) ?
C9B C10B . 1.516(3) ?
C9B H9BA . 0.99 ?
C9B H9BB . 0.99 ?
C10B O2B . 1.420(2) ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?
O2B C11B . 1.425(2) ?
C11B C12B . 1.510(3) ?
C11B H11C . 0.99 ?
C11B H11D . 0.99 ?
C12B O3B . 1.421(2) ?
C12B H12C . 0.99 ?
C12B H12D . 0.99 ?
O3B C13B . 1.420(3) ?
C13B C14B . 1.511(3) ?
C13B H13C . 0.99 ?
C13B H13D . 0.99 ?
C14B O4B . 1.423(2) ?
C14B H14C . 0.99 ?
C14B H14D . 0.99 ?
O4B C15B . 1.420(2) ?
C15B C16B . 1.504(3) ?
C15B H15C . 0.99 ?
C15B H15D . 0.99 ?
C16B O5B . 1.428(2) ?
C16B H16C . 0.99 ?
C16B H16D . 0.99 ?
O5B C17B . 1.420(2) ?
C17B C18B . 1.517(3) ?
C17B H17C . 0.99 ?
C17B H17D . 0.99 ?
C18B H18C . 0.99 ?
C18B H18D . 0.99 ?
N2B C19B . 1.321(2) ?
N2B H2NB . 0.88(2) ?
C19B C20B . 1.421(2) ?
C19B C22B . 1.489(2) ?
C20B N3B . 1.352(2) ?
C20B C21B . 1.461(2) ?
N3B C23B . 1.402(2) ?
N3B H3NB . 0.87(2) ?
C21B O7B . 1.231(2) ?
C21B C22B . 1.494(2) ?
C22B O6B . 1.219(2) ?
C23B C28B . 1.394(2) ?
C23B C24B . 1.400(2) ?
C24B C25B . 1.390(3) ?
C24B H24B . 0.95 ?
C25B C26B . 1.388(3) ?
C25B C29B . 1.510(3) ?
C26B C27B . 1.387(3) ?
C26B H26B . 0.95 ?
C27B C28B . 1.387(3) ?
C27B C30B . 1.500(3) ?
C28B H28B . 0.95 ?
C29B F1B . 1.322(3) ?
C29B F3B . 1.328(2) ?
C29B F2B . 1.334(3) ?
C30B F5B . 1.332(2) ?
C30B F6B . 1.334(2) ?
C30B F4B . 1.337(2) ?
O8B H81B . 0.81(3) ?
O8B H82B . 0.78(3) ?

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
C2A C1A C6A . . 119.32(17) ?
C2A C1A N2A . . 123.30(16) ?
C6A C1A N2A . . 117.38(16) ?
C3A C2A C1A . . 119.97(17) ?
C3A C2A H2A . . 120.0 ?
C1A C2A H2A . . 120.0 ?
C2A C3A C4A . . 122.01(16) ?
C2A C3A H3A . . 119.0 ?
C4A C3A H3A . . 119.0 ?
N1A C4A C5A . . 122.14(17) ?
N1A C4A C3A . . 121.10(16) ?
C5A C4A C3A . . 116.75(16) ?
C6A C5A C4A . . 121.14(17) ?
C6A C5A H5A . . 119.4 ?
C4A C5A H5A . . 119.4 ?
C5A C6A C1A . . 120.74(17) ?
C5A C6A H6A . . 119.6 ?
C1A C6A H6A . . 119.6 ?
C4A N1A C18A . . 121.24(15) ?
C4A N1A C7A . . 120.96(15) ?
C18A N1A C7A . . 117.71(15) ?
N1A C7A C8A . . 114.43(15) ?
N1A C7A H7AA . . 108.7 ?
C8A C7A H7AA . . 108.7 ?
N1A C7A H7AB . . 108.7 ?
C8A C7A H7AB . . 108.7 ?
H7AA C7A H7AB . . 107.6 ?
O1A C8A C7A . . 113.83(15) ?
O1A C8A H8AA . . 108.8 ?
C7A C8A H8AA . . 108.8 ?
O1A C8A H8AB . . 108.8 ?
C7A C8A H8AB . . 108.8 ?
H8AA C8A H8AB . . 107.7 ?
C8A O1A C9A . . 112.29(14) ?
O1A C9A C10A . . 110.11(17) ?
O1A C9A H9AA . . 109.6 ?
C10A C9A H9AA . . 109.6 ?
O1A C9A H9AB . . 109.6 ?
C10A C9A H9AB . . 109.6 ?
H9AA C9A H9AB . . 108.2 ?
O2A C10A C9A . . 109.11(17) ?
O2A C10A H10A . . 109.9 ?
C9A C10A H10A . . 109.9 ?
O2A C10A H10B . . 109.9 ?
C9A C10A H10B . . 109.9 ?
H10A C10A H10B . . 108.3 ?
C11A O2A C10A . . 114.91(16) ?
O2A C11A C12A . . 113.54(18) ?
O2A C11A H11A . . 108.9 ?
C12A C11A H11A . . 108.9 ?
O2A C11A H11B . . 108.9 ?
C12A C11A H11B . . 108.9 ?
H11A C11A H11B . . 107.7 ?
O3A C12A C11A . . 109.18(17) ?
O3A C12A H12A . . 109.8 ?
C11A C12A H12A . . 109.8 ?
O3A C12A H12B . . 109.8 ?
C11A C12A H12B . . 109.8 ?
H12A C12A H12B . . 108.3 ?
C13A O3A C12A . . 112.15(16) ?
O3A C13A C14A . . 113.60(18) ?
O3A C13A H13A . . 108.8 ?
C14A C13A H13A . . 108.8 ?
O3A C13A H13B . . 108.8 ?
C14A C13A H13B . . 108.8 ?
H13A C13A H13B . . 107.7 ?
O4A C14A C13A . . 109.01(19) ?
O4A C14A H14A . . 109.9 ?
C13A C14A H14A . . 109.9 ?
O4A C14A H14B . . 109.9 ?
C13A C14A H14B . . 109.9 ?
H14A C14A H14B . . 108.3 ?
C14A O4A C15A . . 111.52(19) ?
O4A C15A C16A . . 109.8(2) ?
O4A C15A H15A . . 109.7 ?
C16A C15A H15A . . 109.7 ?
O4A C15A H15B . . 109.7 ?
C16A C15A H15B . . 109.7 ?
H15A C15A H15B . . 108.2 ?
O5A C16A C15A . . 115.50(19) ?
O5A C16A H16A . . 108.4 ?
C15A C16A H16A . . 108.4 ?
O5A C16A H16B . . 108.4 ?
C15A C16A H16B . . 108.4 ?
H16A C16A H16B . . 107.5 ?
C16A O5A C17A . . 113.33(18) ?
O5A C17A C18A . . 106.22(16) ?
O5A C17A H17A . . 110.5 ?
C18A C17A H17A . . 110.5 ?
O5A C17A H17B . . 110.5 ?
C18A C17A H17B . . 110.5 ?
H17A C17A H17B . . 108.7 ?
N1A C18A C17A . . 114.61(16) ?
N1A C18A H18A . . 108.6 ?
C17A C18A H18A . . 108.6 ?
N1A C18A H18B . . 108.6 ?
C17A C18A H18B . . 108.6 ?
H18A C18A H18B . . 107.6 ?
C19A N2A C1A . . 129.54(16) ?
C19A N2A H2NA . . 113.9(17) ?
C1A N2A H2NA . . 116.4(17) ?
N2A C19A C20A . . 129.51(16) ?
N2A C19A C22A . . 140.09(17) ?
C20A C19A C22A . . 90.40(14) ?
N3A C20A C19A . . 128.41(16) ?
N3A C20A C21A . . 139.24(17) ?
C19A C20A C21A . . 92.35(15) ?
C20A N3A C23A . . 128.17(16) ?
C20A N3A H3NA . . 116.2(16) ?
C23A N3A H3NA . . 115.6(16) ?
O7A C21A C20A . . 137.86(18) ?
O7A C21A C22A . . 133.38(17) ?
C20A C21A C22A . . 88.75(14) ?
O6A C22A C19A . . 137.64(18) ?
O6A C22A C21A . . 133.87(17) ?
C19A C22A C21A . . 88.48(14) ?
C24A C23A C28A . . 119.57(16) ?
C24A C23A N3A . . 117.72(16) ?
C28A C23A N3A . . 122.71(16) ?
C25A C24A C23A . . 119.69(17) ?
C25A C24A H24A . . 120.2 ?
C23A C24A H24A . . 120.2 ?
C24A C25A C26A . . 121.32(17) ?
C24A C25A C29A . . 118.32(16) ?
C26A C25A C29A . . 120.36(17) ?
C27A C26A C25A . . 117.93(17) ?
C27A C26A H26A . . 121.0 ?
C25A C26A H26A . . 121.0 ?
C28A C27A C26A . . 122.03(17) ?
C28A C27A C30C . . 118.48(17) ?
C26A C27A C30C . . 119.44(17) ?
C28A C27A C30A . . 118.48(17) ?
C26A C27A C30A . . 119.44(17) ?
C27A C28A C23A . . 119.42(17) ?
C27A C28A H28A . . 120.3 ?
C23A C28A H28A . . 120.3 ?
F3A C29A F2A . . 107.70(17) ?
F3A C29A F1A . . 106.61(16) ?
F2A C29A F1A . . 106.25(16) ?
F3A C29A C25A . . 112.53(16) ?
F2A C29A C25A . . 111.98(16) ?
F1A C29A C25A . . 111.40(17) ?
F5A C30A F4A . . 108.6(4) ?
F5A C30A F6A . . 104.1(4) ?
F4A C30A F6A . . 102.9(4) ?
F5A C30A C27A . . 115.4(4) ?
F4A C30A C27A . . 113.7(2) ?
F6A C30A C27A . . 110.9(3) ?
F6C C30C F4C . . 111.6(6) ?
F6C C30C F5C . . 109.5(8) ?
F4C C30C F5C . . 101.9(6) ?
F6C C30C C27A . . 114.1(5) ?
F4C C30C C27A . . 109.2(3) ?
F5C C30C C27A . . 109.8(6) ?
H81A O8A H82A . . 100.(3) ?
C2B C1B C6B . . 119.26(17) ?
C2B C1B N2B . . 123.46(16) ?
C6B C1B N2B . . 117.28(16) ?
C3B C2B C1B . . 120.09(16) ?
C3B C2B H2B . . 120.0 ?
C1B C2B H2B . . 120.0 ?
C2B C3B C4B . . 121.87(16) ?
C2B C3B H3B . . 119.1 ?
C4B C3B H3B . . 119.1 ?
N1B C4B C3B . . 121.26(16) ?
N1B C4B C5B . . 121.63(16) ?
C3B C4B C5B . . 117.10(16) ?
C6B C5B C4B . . 121.00(16) ?
C6B C5B H5B . . 119.5 ?
C4B C5B H5B . . 119.5 ?
C5B C6B C1B . . 120.63(16) ?
C5B C6B H6B . . 119.7 ?
C1B C6B H6B . . 119.7 ?
C4B N1B C18B . . 121.18(15) ?
C4B N1B C7B . . 120.84(15) ?
C18B N1B C7B . . 117.51(15) ?
N1B C7B C8B . . 113.82(15) ?
N1B C7B H7BA . . 108.8 ?
C8B C7B H7BA . . 108.8 ?
N1B C7B H7BB . . 108.8 ?
C8B C7B H7BB . . 108.8 ?
H7BA C7B H7BB . . 107.7 ?
O1B C8B C7B . . 109.05(15) ?
O1B C8B H8BA . . 109.9 ?
C7B C8B H8BA . . 109.9 ?
O1B C8B H8BB . . 109.9 ?
C7B C8B H8BB . . 109.9 ?
H8BA C8B H8BB . . 108.3 ?
C9B O1B C8B . . 114.22(15) ?
O1B C9B C10B . . 110.57(16) ?
O1B C9B H9BA . . 109.5 ?
C10B C9B H9BA . . 109.5 ?
O1B C9B H9BB . . 109.5 ?
C10B C9B H9BB . . 109.5 ?
H9BA C9B H9BB . . 108.1 ?
O2B C10B C9B . . 107.03(16) ?
O2B C10B H10C . . 110.3 ?
C9B C10B H10C . . 110.3 ?
O2B C10B H10D . . 110.3 ?
C9B C10B H10D . . 110.3 ?
H10C C10B H10D . . 108.6 ?
C10B O2B C11B . . 112.74(14) ?
O2B C11B C12B . . 113.75(15) ?
O2B C11B H11C . . 108.8 ?
C12B C11B H11C . . 108.8 ?
O2B C11B H11D . . 108.8 ?
C12B C11B H11D . . 108.8 ?
H11C C11B H11D . . 107.7 ?
O3B C12B C11B . . 108.57(15) ?
O3B C12B H12C . . 110.0 ?
C11B C12B H12C . . 110.0 ?
O3B C12B H12D . . 110.0 ?
C11B C12B H12D . . 110.0 ?
H12C C12B H12D . . 108.4 ?
C13B O3B C12B . . 112.87(16) ?
O3B C13B C14B . . 115.71(17) ?
O3B C13B H13C . . 108.4 ?
C14B C13B H13C . . 108.4 ?
O3B C13B H13D . . 108.4 ?
C14B C13B H13D . . 108.4 ?
H13C C13B H13D . . 107.4 ?
O4B C14B C13B . . 110.07(17) ?
O4B C14B H14C . . 109.6 ?
C13B C14B H14C . . 109.6 ?
O4B C14B H14D . . 109.6 ?
C13B C14B H14D . . 109.6 ?
H14C C14B H14D . . 108.2 ?
C15B O4B C14B . . 109.77(15) ?
O4B C15B C16B . . 110.50(16) ?
O4B C15B H15C . . 109.6 ?
C16B C15B H15C . . 109.6 ?
O4B C15B H15D . . 109.6 ?
C16B C15B H15D . . 109.6 ?
H15C C15B H15D . . 108.1 ?
O5B C16B C15B . . 111.08(15) ?
O5B C16B H16C . . 109.4 ?
C15B C16B H16C . . 109.4 ?
O5B C16B H16D . . 109.4 ?
C15B C16B H16D . . 109.4 ?
H16C C16B H16D . . 108.0 ?
C17B O5B C16B . . 110.36(14) ?
O5B C17B C18B . . 110.17(15) ?
O5B C17B H17C . . 109.6 ?
C18B C17B H17C . . 109.6 ?
O5B C17B H17D . . 109.6 ?
C18B C17B H17D . . 109.6 ?
H17C C17B H17D . . 108.1 ?
N1B C18B C17B . . 115.37(15) ?
N1B C18B H18C . . 108.4 ?
C17B C18B H18C . . 108.4 ?
N1B C18B H18D . . 108.4 ?
C17B C18B H18D . . 108.4 ?
H18C C18B H18D . . 107.5 ?
C19B N2B C1B . . 129.75(15) ?
C19B N2B H2NB . . 117.5(15) ?
C1B N2B H2NB . . 112.7(15) ?
N2B C19B C20B . . 129.23(16) ?
N2B C19B C22B . . 140.13(16) ?
C20B C19B C22B . . 90.63(14) ?
N3B C20B C19B . . 128.22(16) ?
N3B C20B C21B . . 139.55(17) ?
C19B C20B C21B . . 92.20(14) ?
C20B N3B C23B . . 127.81(15) ?
C20B N3B H3NB . . 118.2(15) ?
C23B N3B H3NB . . 114.0(15) ?
O7B C21B C20B . . 137.66(17) ?
O7B C21B C22B . . 133.42(16) ?
C20B C21B C22B . . 88.91(14) ?
O6B C22B C19B . . 137.83(17) ?
O6B C22B C21B . . 133.89(17) ?
C19B C22B C21B . . 88.26(13) ?
C28B C23B C24B . . 119.67(16) ?
C28B C23B N3B . . 122.50(16) ?
C24B C23B N3B . . 117.82(16) ?
C25B C24B C23B . . 119.49(17) ?
C25B C24B H24B . . 120.3 ?
C23B C24B H24B . . 120.3 ?
C26B C25B C24B . . 121.66(17) ?
C26B C25B C29B . . 119.79(17) ?
C24B C25B C29B . . 118.54(17) ?
C27B C26B C25B . . 117.71(17) ?
C27B C26B H26B . . 121.1 ?
C25B C26B H26B . . 121.1 ?
C28B C27B C26B . . 122.28(17) ?
C28B C27B C30B . . 117.46(17) ?
C26B C27B C30B . . 120.20(17) ?
C27B C28B C23B . . 119.18(17) ?
C27B C28B H28B . . 120.4 ?
C23B C28B H28B . . 120.4 ?
F1B C29B F3B . . 107.85(19) ?
F1B C29B F2B . . 106.16(19) ?
F3B C29B F2B . . 106.20(18) ?
F1B C29B C25B . . 112.12(17) ?
F3B C29B C25B . . 112.47(17) ?
F2B C29B C25B . . 111.65(18) ?
F5B C30B F6B . . 106.58(16) ?
F5B C30B F4B . . 106.22(16) ?
F6B C30B F4B . . 106.96(17) ?
F5B C30B C27B . . 112.84(17) ?
F6B C30B C27B . . 112.22(15) ?
F4B C30B C27B . . 111.60(16) ?
H81B O8B H82B . . 103.(3) ?

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
C6A C1A C2A C3A . . . . 1.7(3) ?
N2A C1A C2A C3A . . . . -178.37(16) ?
C1A C2A C3A C4A . . . . 0.5(3) ?
C2A C3A C4A N1A . . . . 177.48(17) ?
C2A C3A C4A C5A . . . . -2.2(3) ?
N1A C4A C5A C6A . . . . -178.03(17) ?
C3A C4A C5A C6A . . . . 1.6(3) ?
C4A C5A C6A C1A . . . . 0.6(3) ?
C2A C1A C6A C5A . . . . -2.2(3) ?
N2A C1A C6A C5A . . . . 177.81(16) ?
C5A C4A N1A C18A . . . . 179.68(17) ?
C3A C4A N1A C18A . . . . 0.1(3) ?
C5A C4A N1A C7A . . . . -3.9(3) ?
C3A C4A N1A C7A . . . . 176.52(17) ?
C4A N1A C7A C8A . . . . 86.3(2) ?
C18A N1A C7A C8A . . . . -97.1(2) ?
N1A C7A C8A O1A . . . . 61.9(2) ?
C7A C8A O1A C9A . . . . 78.40(19) ?
C8A O1A C9A C10A . . . . 178.58(16) ?
O1A C9A C10A O2A . . . . -70.8(2) ?
C9A C10A O2A C11A . . . . -144.79(19) ?
C10A O2A C11A C12A . . . . -81.3(2) ?
O2A C11A C12A O3A . . . . 74.6(2) ?
C11A C12A O3A C13A . . . . -159.94(18) ?
C12A O3A C13A C14A . . . . 80.6(2) ?
O3A C13A C14A O4A . . . . 69.5(2) ?
C13A C14A O4A C15A . . . . -179.89(18) ?
C14A O4A C15A C16A . . . . -172.79(18) ?
O4A C15A C16A O5A . . . . -69.0(2) ?
C15A C16A O5A C17A . . . . -69.3(2) ?
C16A O5A C17A C18A . . . . -158.41(17) ?
C4A N1A C18A C17A . . . . -77.0(2) ?
C7A N1A C18A C17A . . . . 106.40(19) ?
O5A C17A C18A N1A . . . . -165.35(15) ?
C2A C1A N2A C19A . . . . 3.8(3) ?
C6A C1A N2A C19A . . . . -176.22(17) ?
C1A N2A C19A C20A . . . . 179.52(18) ?
C1A N2A C19A C22A . . . . 0.0(4) ?
N2A C19A C20A N3A . . . . -1.5(3) ?
C22A C19A C20A N3A . . . . 178.27(18) ?
N2A C19A C20A C21A . . . . 179.18(19) ?
C22A C19A C20A C21A . . . . -1.10(15) ?
C19A C20A N3A C23A . . . . 179.85(17) ?
C21A C20A N3A C23A . . . . -1.1(4) ?
N3A C20A C21A O7A . . . . 1.0(4) ?
C19A C20A C21A O7A . . . . -179.7(3) ?
N3A C20A C21A C22A . . . . -178.1(2) ?
C19A C20A C21A C22A . . . . 1.10(15) ?
N2A C19A C22A O6A . . . . 1.9(4) ?
C20A C19A C22A O6A . . . . -177.8(2) ?
N2A C19A C22A C21A . . . . -179.3(2) ?
C20A C19A C22A C21A . . . . 1.08(14) ?
O7A C21A C22A O6A . . . . -1.3(4) ?
C20A C21A C22A O6A . . . . 177.9(2) ?
O7A C21A C22A C19A . . . . 179.7(2) ?
C20A C21A C22A C19A . . . . -1.05(14) ?
C20A N3A C23A C24A . . . . -179.99(17) ?
C20A N3A C23A C28A . . . . -1.0(3) ?
C28A C23A C24A C25A . . . . -1.5(3) ?
N3A C23A C24A C25A . . . . 177.53(16) ?
C23A C24A C25A C26A . . . . -0.1(3) ?
C23A C24A C25A C29A . . . . 179.12(17) ?
C24A C25A C26A C27A . . . . 1.1(3) ?
C29A C25A C26A C27A . . . . -178.04(18) ?
C25A C26A C27A C28A . . . . -0.7(3) ?
C25A C26A C27A C30C . . . . -178.03(17) ?
C25A C26A C27A C30A . . . . -178.03(17) ?
C26A C27A C28A C23A . . . . -0.9(3) ?
C30C C27A C28A C23A . . . . 176.52(16) ?
C30A C27A C28A C23A . . . . 176.52(16) ?
C24A C23A C28A C27A . . . . 1.9(3) ?
N3A C23A C28A C27A . . . . -177.02(16) ?
C24A C25A C29A F3A . . . . 165.07(18) ?
C26A C25A C29A F3A . . . . -15.7(3) ?
C24A C25A C29A F2A . . . . 43.6(2) ?
C26A C25A C29A F2A . . . . -137.24(19) ?
C24A C25A C29A F1A . . . . -75.3(2) ?
C26A C25A C29A F1A . . . . 103.9(2) ?
C28A C27A C30A F5A . . . . 136.2(5) ?
C26A C27A C30A F5A . . . . -46.3(6) ?
C28A C27A C30A F4A . . . . 9.7(7) ?
C26A C27A C30A F4A . . . . -172.8(7) ?
C28A C27A C30A F6A . . . . -105.7(4) ?
C26A C27A C30A F6A . . . . 71.8(4) ?
C28A C27A C30C F6C . . . . -80.4(10) ?
C26A C27A C30C F6C . . . . 97.1(10) ?
C28A C27A C30C F4C . . . . 45.3(8) ?
C26A C27A C30C F4C . . . . -137.2(8) ?
C28A C27A C30C F5C . . . . 156.3(7) ?
C26A C27A C30C F5C . . . . -26.3(7) ?
C6B C1B C2B C3B . . . . 1.4(3) ?
N2B C1B C2B C3B . . . . -178.41(16) ?
C1B C2B C3B C4B . . . . 0.7(3) ?
C2B C3B C4B N1B . . . . 176.95(16) ?
C2B C3B C4B C5B . . . . -2.3(3) ?
N1B C4B C5B C6B . . . . -177.20(16) ?
C3B C4B C5B C6B . . . . 2.1(3) ?
C4B C5B C6B C1B . . . . -0.2(3) ?
C2B C1B C6B C5B . . . . -1.6(3) ?
N2B C1B C6B C5B . . . . 178.19(16) ?
C3B C4B N1B C18B . . . . -176.54(16) ?
C5B C4B N1B C18B . . . . 2.7(3) ?
C3B C4B N1B C7B . . . . 11.6(3) ?
C5B C4B N1B C7B . . . . -169.13(16) ?
C4B N1B C7B C8B . . . . -90.4(2) ?
C18B N1B C7B C8B . . . . 97.46(19) ?
N1B C7B C8B O1B . . . . -175.49(15) ?
C7B C8B O1B C9B . . . . 98.24(18) ?
C8B O1B C9B C10B . . . . 82.5(2) ?
O1B C9B C10B O2B . . . . 175.85(15) ?
C9B C10B O2B C11B . . . . -168.15(16) ?
C10B O2B C11B C12B . . . . -66.6(2) ?
O2B C11B C12B O3B . . . . -61.8(2) ?
C11B C12B O3B C13B . . . . 177.83(15) ?
C12B O3B C13B C14B . . . . -66.5(2) ?
O3B C13B C14B O4B . . . . -64.3(2) ?
C13B C14B O4B C15B . . . . -179.80(16) ?
C14B O4B C15B C16B . . . . 169.68(16) ?
O4B C15B C16B O5B . . . . 78.88(19) ?
C15B C16B O5B C17B . . . . 169.03(16) ?
C16B O5B C17B C18B . . . . 174.13(15) ?
C4B N1B C18B C17B . . . . 74.2(2) ?
C7B N1B C18B C17B . . . . -113.68(18) ?
O5B C17B C18B N1B . . . . 61.8(2) ?
C2B C1B N2B C19B . . . . 5.1(3) ?
C6B C1B N2B C19B . . . . -174.71(18) ?
C1B N2B C19B C20B . . . . 178.13(18) ?
C1B N2B C19B C22B . . . . -2.3(4) ?
N2B C19B C20B N3B . . . . -1.9(3) ?
C22B C19B C20B N3B . . . . 178.40(18) ?
N2B C19B C20B C21B . . . . 179.79(18) ?
C22B C19B C20B C21B . . . . 0.08(14) ?
C19B C20B N3B C23B . . . . 179.17(17) ?
C21B C20B N3B C23B . . . . -3.4(3) ?
N3B C20B C21B O7B . . . . 1.3(4) ?
C19B C20B C21B O7B . . . . 179.2(2) ?
N3B C20B C21B C22B . . . . -178.0(2) ?
C19B C20B C21B C22B . . . . -0.08(14) ?
N2B C19B C22B O6B . . . . 1.9(4) ?
C20B C19B C22B O6B . . . . -178.4(2) ?
N2B C19B C22B C21B . . . . -179.7(2) ?
C20B C19B C22B C21B . . . . -0.07(14) ?
O7B C21B C22B O6B . . . . -0.8(4) ?
C20B C21B C22B O6B . . . . 178.5(2) ?
O7B C21B C22B C19B . . . . -179.3(2) ?
C20B C21B C22B C19B . . . . 0.07(13) ?
C20B N3B C23B C28B . . . . -0.4(3) ?
C20B N3B C23B C24B . . . . -179.30(17) ?
C28B C23B C24B C25B . . . . -0.8(3) ?
N3B C23B C24B C25B . . . . 178.09(17) ?
C23B C24B C25B C26B . . . . 0.5(3) ?
C23B C24B C25B C29B . . . . 179.28(17) ?
C24B C25B C26B C27B . . . . -0.1(3) ?
C29B C25B C26B C27B . . . . -178.85(18) ?
C25B C26B C27B C28B . . . . 0.0(3) ?
C25B C26B C27B C30B . . . . -177.16(17) ?
C26B C27B C28B C23B . . . . -0.4(3) ?
C30B C27B C28B C23B . . . . 176.87(16) ?
C24B C23B C28B C27B . . . . 0.8(3) ?
N3B C23B C28B C27B . . . . -178.09(16) ?
C26B C25B C29B F1B . . . . -139.6(2) ?
C24B C25B C29B F1B . . . . 41.6(3) ?
C26B C25B C29B F3B . . . . -17.8(3) ?
C24B C25B C29B F3B . . . . 163.35(19) ?
C26B C25B C29B F2B . . . . 101.5(2) ?
C24B C25B C29B F2B . . . . -77.4(2) ?
C28B C27B C30B F5B . . . . 163.58(16) ?
C26B C27B C30B F5B . . . . -19.1(2) ?
C28B C27B C30B F6B . . . . 43.1(2) ?
C26B C27B C30B F6B . . . . -139.56(19) ?
C28B C27B C30B F4B . . . . -76.9(2) ?
C26B C27B C30B F4B . . . . 100.4(2) ?

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 H2NA O8B . 0.89(3) 1.96(3) 2.837(2) 169.(2) ?
N3A H3NA O8B . 0.84(2) 1.98(2) 2.800(2) 167.(2) ?
O8A H81A O7A . 0.81(3) 1.88(3) 2.680(2) 170.(3) ?
O8A H82A O6A 1_655 0.84(3) 2.00(3) 2.798(2) 159.(3) ?
N2B H2NB O8A 1_565 0.88(2) 1.97(3) 2.831(2) 166.(2) ?
N3B H3NB O8A 1_565 0.87(2) 1.96(2) 2.804(2) 165.(2) ?
O8B H81B O7B . 0.81(3) 1.87(3) 2.670(2) 169.(3) ?
O8B H82B O6B 1_455 0.78(3) 2.07(3) 2.807(2) 156.(3) ?

