# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_cu_v400
_database_code_depnum_ccdc_archive 'CCDC 1817892'
_audit_update_record             
;
2018-10-11 deposited with the CCDC.
2018-10-26 downloaded from the CCDC.
;
#GuillotICMMO

_database_code_CSD               'CCDC 1817892'

_audit_creation_method           SHELXL-2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C25 H22 B F2 N O4'
_chemical_formula_sum            'C25 H22 B F2 N O4'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      100(1)
_chemical_formula_weight         449.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_chemical_absolute_configuration ad

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_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.
;

_cell_length_a                   5.3887(3)
_cell_length_b                   13.7558(8)
_cell_length_c                   14.4712(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.531(3)
_cell_angle_gamma                90
_cell_volume                     1072.31(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    4331
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      58.87
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.874
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8012
_exptl_absorpt_correction_T_max  0.9511
_exptl_absorpt_process_details   SADABS
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4884
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.055
_diffrn_reflns_theta_max         58.863
_diffrn_reflns_theta_full        58.863
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.961
_reflns_number_total             2560
_reflns_number_gt                2467
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.662
_reflns_Friedel_fraction_max     0.701
_reflns_Friedel_fraction_full    0.701

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+0.0636P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 951 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(7)
_refine_ls_number_reflns         2560
_refine_ls_number_parameters     297
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4076(6) 0.5161(2) 0.65186(18) 0.0203(6) Uani 1 1 d . . . . .
C2 C 0.5872(5) 0.49176(19) 0.58852(18) 0.0213(7) Uani 1 1 d . . . . .
H00D H 0.603025 0.426230 0.568831 0.026 Uiso 1 1 calc R U . . .
C3 C 0.7419(5) 0.56173(19) 0.55418(18) 0.0187(6) Uani 1 1 d . . . . .
C4 C 0.2383(5) 0.4463(2) 0.69230(18) 0.0192(6) Uani 1 1 d . . . . .
C5 C 0.2463(6) 0.3470(2) 0.6698(2) 0.0237(7) Uani 1 1 d . . . . .
H5 H 0.361499 0.324826 0.625899 0.028 Uiso 1 1 calc R U . . .
C6 C 0.0907(6) 0.2818(2) 0.7100(2) 0.0258(7) Uani 1 1 d . . . . .
H6 H 0.099425 0.214800 0.694294 0.031 Uiso 1 1 calc R U . . .
C7 C -0.0800(6) 0.3133(2) 0.77367(19) 0.0227(7) Uani 1 1 d . . . . .
C8 C -0.0933(5) 0.4112(2) 0.79758(19) 0.0233(7) Uani 1 1 d . . . . .
H8 H -0.209087 0.432809 0.841474 0.028 Uiso 1 1 calc R U . . .
C9 C 0.0652(5) 0.4766(2) 0.75627(19) 0.0220(6) Uani 1 1 d . . . . .
H9 H 0.055729 0.543573 0.771879 0.026 Uiso 1 1 calc R U . . .
C10 C -0.4023(6) 0.2682(2) 0.8764(2) 0.0327(8) Uani 1 1 d . . . . .
H10A H -0.315522 0.295804 0.930728 0.049 Uiso 1 1 calc R U . . .
H10B H -0.494164 0.210136 0.894654 0.049 Uiso 1 1 calc R U . . .
H10C H -0.518422 0.316414 0.850342 0.049 Uiso 1 1 calc R U . . .
C11 C 0.9382(5) 0.54359(19) 0.48750(18) 0.0189(6) Uani 1 1 d . . . . .
C12 C 1.0918(5) 0.6209(2) 0.46315(18) 0.0209(6) Uani 1 1 d . . . . .
H12 H 1.069550 0.683036 0.490305 0.025 Uiso 1 1 calc R U . . .
C13 C 1.2750(5) 0.6072(2) 0.39996(18) 0.0210(6) Uani 1 1 d . . . . .
H13 H 1.378967 0.660185 0.384349 0.025 Uiso 1 1 calc R U . . .
C14 C 1.3107(5) 0.51703(19) 0.35850(18) 0.0184(6) Uani 1 1 d . . . . .
C15 C 1.1594(5) 0.43964(19) 0.38332(18) 0.0205(6) Uani 1 1 d . . . . .
H15 H 1.183047 0.377490 0.356322 0.025 Uiso 1 1 calc R U . . .
C16 C 0.9752(5) 0.4526(2) 0.44696(18) 0.0204(6) Uani 1 1 d . . . . .
H16 H 0.873139 0.399268 0.463250 0.024 Uiso 1 1 calc R U . . .
C17 C 1.5144(5) 0.51249(19) 0.29001(18) 0.0201(6) Uani 1 1 d . . . . .
C18 C 1.7605(5) 0.42348(19) 0.18044(18) 0.0216(6) Uani 1 1 d . . . . .
H18 H 1.910605 0.448449 0.214970 0.026 Uiso 1 1 calc R U . . .
C19 C 1.8096(6) 0.3178(2) 0.1556(2) 0.0298(7) Uani 1 1 d . . . . .
H19A H 1.666050 0.291518 0.120914 0.045 Uiso 1 1 calc R U . . .
H19B H 1.837409 0.279931 0.212282 0.045 Uiso 1 1 calc R U . . .
H19C H 1.957093 0.313916 0.117550 0.045 Uiso 1 1 calc R U . . .
C20 C 1.7201(5) 0.4871(2) 0.09570(19) 0.0227(6) Uani 1 1 d . . . . .
C21 C 1.5113(6) 0.4757(3) 0.0380(2) 0.0317(8) Uani 1 1 d . . . . .
H21 H 1.389653 0.428250 0.051859 0.038 Uiso 1 1 calc R U . . .
C22 C 1.4812(7) 0.5343(3) -0.0407(2) 0.0448(10) Uani 1 1 d . . . . .
H22 H 1.337265 0.527248 -0.079440 0.054 Uiso 1 1 calc R U . . .
C23 C 1.6586(8) 0.6019(3) -0.0622(2) 0.0453(10) Uani 1 1 d . . . . .
H23 H 1.638692 0.640571 -0.116345 0.054 Uiso 1 1 calc R U . . .
C24 C 1.8634(7) 0.6135(2) -0.0057(2) 0.0401(9) Uani 1 1 d . . . . .
H24 H 1.985968 0.660192 -0.020393 0.048 Uiso 1 1 calc R U . . .
C25 C 1.8925(6) 0.5569(2) 0.0733(2) 0.0294(7) Uani 1 1 d . . . . .
H25 H 2.034069 0.566479 0.112858 0.035 Uiso 1 1 calc R U . . .
B B 0.5421(7) 0.6861(2) 0.6475(2) 0.0253(8) Uani 1 1 d . . . . .
N N 1.5511(5) 0.42909(16) 0.24239(15) 0.022 Uani 1 1 d D . . . .
H100 H 1.478(5) 0.3742(18) 0.255(2) 0.026 Uiso 1 1 d D U . . .
O1 O 0.3836(4) 0.60569(14) 0.67915(14) 0.0306(5) Uani 1 1 d . . . . .
O2 O 0.7230(4) 0.65230(14) 0.58022(15) 0.0326(5) Uani 1 1 d . . . . .
O3 O -0.2254(4) 0.24250(14) 0.80860(14) 0.0290(5) Uani 1 1 d . . . . .
O4 O 1.6451(4) 0.58383(13) 0.27631(14) 0.0276(5) Uani 1 1 d . . . . .
F1 F 0.3953(3) 0.75662(12) 0.60663(11) 0.0303(4) Uani 1 1 d . . . . .
F2 F 0.6698(3) 0.72466(11) 0.72332(11) 0.0273(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.302(3) . ?
C1 C2 1.391(4) . ?
C1 C4 1.458(4) . ?
C2 C3 1.375(4) . ?
C2 H00D 0.9500 . ?
C3 O2 1.306(3) . ?
C3 C11 1.472(4) . ?
C4 C9 1.395(4) . ?
C4 C5 1.405(4) . ?
C5 C6 1.369(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(4) . ?
C6 H6 0.9500 . ?
C7 O3 1.356(3) . ?
C7 C8 1.393(4) . ?
C8 C9 1.387(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 O3 1.431(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.398(4) . ?
C11 C16 1.399(4) . ?
C12 C13 1.377(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(4) . ?
C14 C17 1.500(4) . ?
C15 C16 1.384(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O4 1.227(3) . ?
C17 N 1.355(3) . ?
C18 N 1.462(4) . ?
C18 C20 1.517(4) . ?
C18 C19 1.522(4) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.381(4) . ?
C20 C21 1.392(4) . ?
C21 C22 1.401(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.365(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
B F1 1.375(4) . ?
B F2 1.385(4) . ?
B O2 1.472(4) . ?
B O1 1.478(4) . ?
N H100 0.87(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 120.3(3) . . ?
O1 C1 C4 115.7(3) . . ?
C2 C1 C4 124.1(2) . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H00D 119.7 . . ?
C1 C2 H00D 119.7 . . ?
O2 C3 C2 120.7(3) . . ?
O2 C3 C11 114.4(2) . . ?
C2 C3 C11 124.9(2) . . ?
C9 C4 C5 118.0(3) . . ?
C9 C4 C1 120.4(2) . . ?
C5 C4 C1 121.6(3) . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
O3 C7 C6 115.0(2) . . ?
O3 C7 C8 124.6(3) . . ?
C6 C7 C8 120.4(3) . . ?
C9 C8 C7 119.0(3) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C4 121.5(3) . . ?
C8 C9 H9 119.3 . . ?
C4 C9 H9 119.3 . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 118.9(3) . . ?
C12 C11 C3 118.5(2) . . ?
C16 C11 C3 122.6(2) . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 121.1(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 C17 125.6(2) . . ?
C13 C14 C17 115.7(2) . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
O4 C17 N 120.2(3) . . ?
O4 C17 C14 120.5(2) . . ?
N C17 C14 119.4(2) . . ?
N C18 C20 111.6(2) . . ?
N C18 C19 109.7(2) . . ?
C20 C18 C19 112.4(2) . . ?
N C18 H18 107.6 . . ?
C20 C18 H18 107.6 . . ?
C19 C18 H18 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 118.4(3) . . ?
C25 C20 C18 120.5(2) . . ?
C21 C20 C18 121.1(3) . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 121.4(3) . . ?
C20 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
F1 B F2 109.8(2) . . ?
F1 B O2 108.8(3) . . ?
F2 B O2 108.7(3) . . ?
F1 B O1 109.3(3) . . ?
F2 B O1 108.7(3) . . ?
O2 B O1 111.5(2) . . ?
C17 N C18 118.8(2) . . ?
C17 N H100 123(2) . . ?
C18 N H100 116(2) . . ?
C1 O1 B 123.5(3) . . ?
C3 O2 B 123.4(2) . . ?
C7 O3 C10 118.7(2) . . ?

_refine_diff_density_max         0.136
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_DFB_Hexylamine(blue)_4
_database_code_depnum_ccdc_archive 'CCDC 1850803'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-10-26 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C23 H26 B F2 N O4'
_chemical_formula_moiety         'C23 H26 B F2 N O4'
_chemical_formula_weight         429.27
_chemical_melting_point          ?
_chemical_absolute_configuration rm

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
_space_group_IT_number           1
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.235(2)
_cell_length_b                   10.796(2)
_cell_length_c                   20.224(5)
_cell_angle_alpha                92.916(7)
_cell_angle_beta                 103.825(7)
_cell_angle_gamma                90.900(6)
_cell_volume                     2166.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8699
_cell_measurement_theta_min      2.08
_cell_measurement_theta_max      25.43
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904.00
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.047
_exptl_absorpt_correction_T_max  0.999

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            29063
_diffrn_reflns_av_R_equivalents  0.2029
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.890
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             14731
_reflns_number_gt                4963
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_max     0.862
_reflns_Friedel_fraction_full    0.866

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.2796
_refine_ls_R_factor_gt           0.1338
_refine_ls_wR_factor_ref         0.3931
_refine_ls_wR_factor_gt          0.3003
_refine_ls_number_restraints     19
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14731
_refine_ls_number_parameters     1109
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1654P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.613
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1076 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.7383(11) 0.7347(11) 0.2803(7) 0.088(4) Uani 1 1 d . . . . .
F2 F 0.9432(12) 0.6995(11) 0.3506(8) 0.097(5) Uani 1 1 d . . . . .
F3 F 0.2224(12) 0.1827(13) 0.2758(7) 0.102(5) Uani 1 1 d . . . . .
F4 F 0.4352(11) 0.2200(10) 0.3477(9) 0.098(5) Uani 1 1 d . . . . .
F5 F -0.0558(10) 0.7453(10) 0.6188(6) 0.065(3) Uani 1 1 d . . . . .
F6 F 0.1492(12) 0.7245(11) 0.6925(7) 0.078(4) Uani 1 1 d . . . . .
F7 F 0.4509(11) 1.2303(11) 0.6205(7) 0.083(4) Uani 1 1 d . . . . .
F8 F 0.6582(13) 1.2644(11) 0.6902(7) 0.092(4) Uani 1 1 d . . . . .
O1 O 0.7490(15) 0.6404(14) 0.3810(9) 0.089(5) Uani 1 1 d . . . . .
O2 O 0.8225(13) 0.5325(11) 0.2896(7) 0.056(4) Uani 1 1 d . . . . .
O3 O 0.4342(13) 0.6038(14) 0.6109(8) 0.076(4) Uani 1 1 d . . . . .
O4 O 0.9384(16) -0.0352(17) 0.1377(11) 0.126(8) Uani 1 1 d . . . . .
O5 O 0.2515(15) 0.2851(13) 0.3862(8) 0.076(5) Uani 1 1 d . . . . .
O6 O 0.3185(12) 0.3873(13) 0.2920(6) 0.053(3) Uani 1 1 d . . . . .
O7 O -0.0635(14) 0.3541(12) 0.6123(7) 0.069(4) Uani 1 1 d . . . . .
O8 O 0.4311(13) 0.9083(12) 0.1299(8) 0.067(4) Uani 1 1 d . . . . .
O9 O 0.1349(13) 0.7996(13) 0.5822(8) 0.075(5) Uani 1 1 d . . . . .
O10 O 0.0660(14) 0.9220(15) 0.6766(10) 0.106(7) Uani 1 1 d . . . . .
O11 O 0.4441(13) 0.8266(12) 0.3578(9) 0.077(5) Uani 1 1 d . . . . .
O12 O -0.0444(13) 1.4807(14) 0.8311(9) 0.081(5) Uani 1 1 d . . . . .
O13 O 0.6417(12) 1.1594(12) 0.5844(8) 0.069(4) Uani 1 1 d . . . . .
O14 O 0.5631(13) 1.0715(13) 0.6752(10) 0.094(6) Uani 1 1 d . . . . .
O15 O 0.9488(13) 1.0866(14) 0.3556(9) 0.086(5) Uani 1 1 d . . . . .
O16 O 0.4553(12) 0.5340(14) 0.8347(9) 0.085(5) Uani 1 1 d . . . . .
N1 N 0.7260(16) -0.093(2) 0.1148(12) 0.095(7) Uani 1 1 d . . . . .
H1 H 0.645040 -0.078908 0.120795 0.114 Uiso 1 1 calc R U . . .
N2 N 0.2231(15) 0.9683(13) 0.1230(9) 0.062(5) Uani 1 1 d . . . . .
H2 H 0.144833 0.962545 0.133682 0.074 Uiso 1 1 calc R U . . .
N3 N 0.1874(19) 1.5188(18) 0.8636(12) 0.103(8) Uani 1 1 d . . . . .
H3 H 0.262842 1.487490 0.857543 0.123 Uiso 1 1 calc R U . . .
N4 N 0.6672(18) 0.459(2) 0.8462(12) 0.106(8) Uani 1 1 d . . . . .
H4 H 0.742694 0.466848 0.833108 0.128 Uiso 1 1 calc R U . . .
C1 C 0.681(2) 0.548(2) 0.3902(13) 0.073(7) Uani 1 1 d . . . . .
C2 C 0.6665(19) 0.450(2) 0.3444(13) 0.077(8) Uani 1 1 d . . . . .
H2A H 0.601592 0.386549 0.345548 0.092 Uiso 1 1 calc R U . . .
C3 C 0.7425(19) 0.436(2) 0.2954(10) 0.064(7) Uani 1 1 d . . . . .
C4 C 0.609(2) 0.559(2) 0.4472(15) 0.101(10) Uani 1 1 d . . . . .
C5 C 0.6328(19) 0.663(3) 0.4878(13) 0.088(8) Uani 1 1 d . . . . .
H5 H 0.692532 0.724773 0.479273 0.106 Uiso 1 1 calc R U . . .
C6 C 0.573(2) 0.682(2) 0.5426(16) 0.107(11) Uani 1 1 d . . . . .
H6 H 0.585804 0.757442 0.569820 0.128 Uiso 1 1 calc R U . . .
C7 C 0.495(4) 0.588(3) 0.5550(16) 0.121(11) Uani 1 1 d . . . . .
C8 C 0.4733(19) 0.475(2) 0.5189(14) 0.083(8) Uani 1 1 d . . . . .
H8 H 0.422021 0.410428 0.531595 0.100 Uiso 1 1 calc R U . . .
C9 C 0.5321(18) 0.4593(15) 0.4604(10) 0.051(5) Uani 1 1 d . . . . .
H9 H 0.519145 0.384523 0.432480 0.062 Uiso 1 1 calc R U . . .
C10 C 0.350(2) 0.517(2) 0.6260(15) 0.108(10) Uani 1 1 d . . . . .
H10A H 0.318104 0.458409 0.586322 0.130 Uiso 1 1 calc R U . . .
H10B H 0.272918 0.557098 0.637700 0.130 Uiso 1 1 calc R U . . .
H10C H 0.398376 0.471205 0.664748 0.130 Uiso 1 1 calc R U . . .
C11 C 0.7567(17) 0.3311(17) 0.2554(9) 0.045(5) Uani 1 1 d . . . . .
C12 C 0.6761(18) 0.2303(15) 0.2505(8) 0.043(4) Uani 1 1 d . . . . .
H12 H 0.607099 0.234596 0.274669 0.052 Uiso 1 1 calc R U . . .
C13 C 0.6851(17) 0.112(2) 0.2105(13) 0.089(9) Uani 1 1 d . . . . .
H13 H 0.616253 0.048731 0.202733 0.107 Uiso 1 1 calc R U . . .
C14 C 0.797(2) 0.098(2) 0.1857(13) 0.088(8) Uani 1 1 d . . . . .
C15 C 0.8817(16) 0.2067(18) 0.1873(12) 0.076(7) Uani 1 1 d . . . . .
H15 H 0.950626 0.201153 0.163108 0.091 Uiso 1 1 calc R U . . .
C16 C 0.868(2) 0.325(2) 0.2237(14) 0.089(8) Uani 1 1 d . . . . .
H16 H 0.929603 0.393049 0.226227 0.107 Uiso 1 1 calc R U . . .
C17 C 0.8164(19) -0.008(2) 0.1429(11) 0.059(6) Uani 1 1 d . . . . .
C18 C 0.7348(18) -0.203(2) 0.0770(13) 0.082(8) Uani 1 1 d D . . . .
H18 H 0.830744 -0.210965 0.074489 0.098 Uiso 1 1 calc R U . . .
C19 C 0.649(3) -0.204(3) 0.0043(14) 0.120(11) Uani 1 1 d D . . . .
H19A H 0.553182 -0.200706 0.006490 0.144 Uiso 1 1 calc R U . . .
H19B H 0.660312 -0.284428 -0.019052 0.144 Uiso 1 1 calc R U . . .
C20 C 0.675(4) -0.101(4) -0.040(2) 0.21(2) Uani 1 1 d D . . . .
H20A H 0.594074 -0.092150 -0.077625 0.251 Uiso 1 1 calc R U . . .
H20B H 0.690763 -0.021367 -0.012378 0.251 Uiso 1 1 calc R U . . .
C21 C 0.795(3) -0.122(3) -0.071(2) 0.19(2) Uani 1 1 d D . . . .
H21A H 0.777234 -0.199221 -0.101068 0.231 Uiso 1 1 calc R U . . .
H21B H 0.875104 -0.135932 -0.033945 0.231 Uiso 1 1 calc R U . . .
C22 C 0.831(3) -0.016(3) -0.114(2) 0.166(16) Uani 1 1 d D . . . .
H22A H 0.840452 0.062537 -0.086266 0.199 Uiso 1 1 calc R U . . .
H22B H 0.758659 -0.010306 -0.154950 0.199 Uiso 1 1 calc R U . . .
H22C H 0.915507 -0.033826 -0.126212 0.199 Uiso 1 1 calc R U . . .
C23 C 0.693(4) -0.323(2) 0.1092(19) 0.161(16) Uani 1 1 d . . . . .
H23A H 0.596797 -0.320864 0.108712 0.193 Uiso 1 1 calc R U . . .
H23B H 0.745770 -0.326027 0.156310 0.193 Uiso 1 1 calc R U . . .
H23C H 0.709434 -0.396909 0.082509 0.193 Uiso 1 1 calc R U . . .
C24 C 0.167(2) 0.384(3) 0.3835(14) 0.098(11) Uani 1 1 d . . . . .
C25 C 0.156(2) 0.493(2) 0.3445(14) 0.078(8) Uani 1 1 d . . . . .
H25 H 0.100753 0.562408 0.348075 0.094 Uiso 1 1 calc R U . . .
C26 C 0.237(3) 0.478(2) 0.3027(16) 0.102(10) Uani 1 1 d . . . . .
C27 C 0.1070(19) 0.3736(18) 0.4460(10) 0.050(5) Uani 1 1 d . . . . .
C28 C 0.1290(17) 0.282(3) 0.4899(12) 0.088(10) Uani 1 1 d . . . . .
H28 H 0.186636 0.217323 0.482764 0.106 Uiso 1 1 calc R U . . .
C29 C 0.073(2) 0.2789(17) 0.5436(12) 0.071(7) Uani 1 1 d . . . . .
H29 H 0.090149 0.210925 0.572170 0.085 Uiso 1 1 calc R U . . .
C30 C -0.0088(17) 0.369(2) 0.5583(14) 0.078(7) Uani 1 1 d . . . . .
C31 C -0.0275(19) 0.4808(19) 0.5164(12) 0.063(6) Uani 1 1 d . . . . .
H31 H -0.075108 0.550768 0.527195 0.076 Uiso 1 1 calc R U . . .
C32 C 0.0271(19) 0.475(2) 0.4629(16) 0.098(9) Uani 1 1 d . . . . .
H32 H 0.012977 0.542601 0.433729 0.117 Uiso 1 1 calc R U . . .
C33 C -0.148(3) 0.4477(19) 0.6329(17) 0.110(11) Uani 1 1 d . . . . .
H33A H -0.233785 0.448322 0.598669 0.132 Uiso 1 1 calc R U . . .
H33B H -0.102549 0.529242 0.636779 0.132 Uiso 1 1 calc R U . . .
H33C H -0.164679 0.428730 0.677056 0.132 Uiso 1 1 calc R U . . .
C34 C 0.247(2) 0.577(2) 0.2617(12) 0.075(7) Uani 1 1 d . . . . .
C35 C 0.161(3) 0.673(2) 0.2502(13) 0.094(9) Uani 1 1 d . . . . .
H35 H 0.081878 0.667273 0.267110 0.113 Uiso 1 1 calc R U . . .
C36 C 0.179(2) 0.782(2) 0.2142(14) 0.088(8) Uani 1 1 d . . . . .
H36 H 0.120450 0.850277 0.211547 0.105 Uiso 1 1 calc R U . . .
C37 C 0.296(2) 0.782(2) 0.1814(10) 0.069(6) Uani 1 1 d . . . . .
C38 C 0.3822(18) 0.6870(19) 0.1971(12) 0.080(8) Uani 1 1 d . . . . .
H38 H 0.458527 0.686765 0.178107 0.096 Uiso 1 1 calc R U . . .
C39 C 0.3717(18) 0.6078(17) 0.2310(11) 0.054(5) Uani 1 1 d . . . . .
H39 H 0.445975 0.554633 0.242091 0.064 Uiso 1 1 calc R U . . .
C40 C 0.310(2) 0.883(3) 0.1464(14) 0.084(8) Uani 1 1 d . . . . .
C41 C 0.2414(19) 1.0744(18) 0.0800(9) 0.061(6) Uani 1 1 d D . . . .
H41 H 0.294884 1.044607 0.047235 0.073 Uiso 1 1 calc R U . . .
C42 C 0.314(3) 1.1878(18) 0.1205(13) 0.097(9) Uani 1 1 d D . . . .
H42A H 0.401002 1.160323 0.147807 0.117 Uiso 1 1 calc R U . . .
H42B H 0.260410 1.215130 0.153181 0.117 Uiso 1 1 calc R U . . .
C43 C 0.343(2) 1.3011(17) 0.0847(12) 0.083(7) Uani 1 1 d D . . . .
H43A H 0.256606 1.341786 0.066695 0.100 Uiso 1 1 calc R U . . .
H43B H 0.399905 1.360009 0.119219 0.100 Uiso 1 1 calc R U . . .
C44 C 0.411(3) 1.280(3) 0.0274(17) 0.174(18) Uani 1 1 d D . . . .
H44A H 0.355755 1.219052 -0.006637 0.209 Uiso 1 1 calc R U . . .
H44B H 0.413280 1.358895 0.004764 0.209 Uiso 1 1 calc R U . . .
C45 C 0.550(2) 1.235(4) 0.0477(17) 0.166(15) Uani 1 1 d D . . . .
H45A H 0.556252 1.178695 0.085024 0.199 Uiso 1 1 calc R U . . .
H45B H 0.612943 1.305166 0.062947 0.199 Uiso 1 1 calc R U . . .
H45C H 0.571890 1.189647 0.008656 0.199 Uiso 1 1 calc R U . . .
C46 C 0.0995(19) 1.1104(18) 0.0381(12) 0.078(7) Uani 1 1 d . . . . .
H46A H 0.048784 1.147805 0.069055 0.093 Uiso 1 1 calc R U . . .
H46B H 0.050846 1.035900 0.014321 0.093 Uiso 1 1 calc R U . . .
H46C H 0.110023 1.170107 0.004710 0.093 Uiso 1 1 calc R U . . .
C47 C 0.2208(18) 0.8934(19) 0.5798(14) 0.074(7) Uani 1 1 d . . . . .
C48 C 0.2253(19) 1.0030(19) 0.6233(12) 0.076(7) Uani 1 1 d . . . . .
H48 H 0.287529 1.068521 0.621940 0.091 Uiso 1 1 calc R U . . .
C49 C 0.143(2) 1.0156(19) 0.6667(13) 0.073(7) Uani 1 1 d . . . . .
C50 C 0.272(2) 0.885(2) 0.5211(10) 0.059(6) Uani 1 1 d . . . . .
C51 C 0.256(2) 0.7751(18) 0.4796(12) 0.067(7) Uani 1 1 d . . . . .
H51 H 0.202944 0.709285 0.489593 0.080 Uiso 1 1 calc R U . . .
C52 C 0.313(2) 0.7575(17) 0.4268(12) 0.070(6) Uani 1 1 d . . . . .
H52 H 0.302248 0.680103 0.401277 0.084 Uiso 1 1 calc R U . . .
C53 C 0.3920(16) 0.8620(17) 0.4088(9) 0.045(5) Uani 1 1 d . . . . .
C54 C 0.409(2) 0.969(2) 0.4503(13) 0.086(9) Uani 1 1 d . . . . .
H54 H 0.464587 1.034954 0.441498 0.103 Uiso 1 1 calc R U . . .
C55 C 0.353(2) 0.984(3) 0.5011(15) 0.115(12) Uani 1 1 d . . . . .
H55 H 0.364016 1.061293 0.526437 0.138 Uiso 1 1 calc R U . . .
C56 C 0.5373(18) 0.9249(17) 0.3418(9) 0.054(5) Uani 1 1 d . . . . .
H56A H 0.571411 0.895283 0.302634 0.065 Uiso 1 1 calc R U . . .
H56B H 0.612931 0.941878 0.381430 0.065 Uiso 1 1 calc R U . . .
H56C H 0.487809 1.001113 0.330862 0.065 Uiso 1 1 calc R U . . .
C57 C 0.1244(17) 1.1326(18) 0.7044(13) 0.070(7) Uani 1 1 d . . . . .
C58 C 0.223(2) 1.235(2) 0.7190(17) 0.105(10) Uani 1 1 d . . . . .
H58 H 0.298783 1.229906 0.699736 0.126 Uiso 1 1 calc R U . . .
C59 C 0.213(2) 1.333(2) 0.7561(15) 0.087(8) Uani 1 1 d . . . . .
H59 H 0.280451 1.397130 0.764289 0.104 Uiso 1 1 calc R U . . .
C60 C 0.0955(17) 1.342(2) 0.7860(13) 0.072(8) Uani 1 1 d . . . . .
C61 C -0.007(3) 1.252(2) 0.7755(9) 0.087(9) Uani 1 1 d . . . . .
H61 H -0.083537 1.261165 0.793995 0.104 Uiso 1 1 calc R U . . .
C62 C 0.0116(15) 1.1511(18) 0.7368(10) 0.052(5) Uani 1 1 d . . . . .
H62 H -0.054574 1.085916 0.730036 0.063 Uiso 1 1 calc R U . . .
C63 C 0.061(3) 1.463(2) 0.8254(15) 0.103(10) Uani 1 1 d . . . . .
C64 C 0.195(2) 1.624(2) 0.9114(12) 0.082(7) Uani 1 1 d D . . . .
H64 H 0.103302 1.626143 0.921022 0.098 Uiso 1 1 calc R U . . .
C65 C 0.204(2) 1.740(2) 0.8750(13) 0.097(9) Uani 1 1 d D . . . .
H65A H 0.130780 1.737067 0.833052 0.116 Uiso 1 1 calc R U . . .
H65B H 0.290559 1.740025 0.860739 0.116 Uiso 1 1 calc R U . . .
C66 C 0.197(3) 1.860(2) 0.9152(13) 0.111(9) Uani 1 1 d D . . . .
H66A H 0.117760 1.853279 0.934658 0.133 Uiso 1 1 calc R U . . .
H66B H 0.277659 1.865695 0.954078 0.133 Uiso 1 1 calc R U . . .
C67 C 0.190(3) 1.980(2) 0.8808(16) 0.128(10) Uani 1 1 d D . . . .
H67A H 0.137285 1.964316 0.833212 0.154 Uiso 1 1 calc R U . . .
H67B H 0.137569 2.037546 0.903574 0.154 Uiso 1 1 calc R U . . .
C68 C 0.318(3) 2.048(4) 0.8785(16) 0.28(4) Uani 1 1 d D . . . .
H68A H 0.366871 1.997320 0.851291 0.337 Uiso 1 1 calc R U . . .
H68B H 0.373787 2.062421 0.924976 0.337 Uiso 1 1 calc R U . . .
H68C H 0.296556 2.127254 0.857804 0.337 Uiso 1 1 calc R U . . .
C69 C 0.292(2) 1.610(2) 0.9822(13) 0.094(8) Uani 1 1 d . . . . .
H69A H 0.287907 1.683246 1.012232 0.113 Uiso 1 1 calc R U . . .
H69B H 0.384516 1.602265 0.976700 0.113 Uiso 1 1 calc R U . . .
H69C H 0.266355 1.535700 1.002429 0.113 Uiso 1 1 calc R U . . .
C70 C 0.7138(17) 1.0662(18) 0.5732(12) 0.063(6) Uani 1 1 d . . . . .
C71 C 0.7252(15) 0.9848(15) 0.6217(12) 0.057(6) Uani 1 1 d . . . . .
H71 H 0.798739 0.930890 0.625458 0.068 Uiso 1 1 calc R U . . .
C72 C 0.6431(14) 0.9664(18) 0.6690(10) 0.050(5) Uani 1 1 d . . . . .
C73 C 0.7736(16) 1.061(2) 0.5191(13) 0.075(7) Uani 1 1 d . . . . .
C74 C 0.750(2) 1.1731(19) 0.4770(12) 0.072(7) Uani 1 1 d . . . . .
H74 H 0.693972 1.238296 0.486021 0.086 Uiso 1 1 calc R U . . .
C75 C 0.8150(19) 1.175(2) 0.4236(13) 0.085(8) Uani 1 1 d . . . . .
H75 H 0.810965 1.246440 0.397780 0.102 Uiso 1 1 calc R U . . .
C76 C 0.888(3) 1.069(3) 0.4074(13) 0.089(8) Uani 1 1 d . . . . .
C77 C 0.918(2) 0.972(2) 0.4490(13) 0.078(8) Uani 1 1 d . . . . .
H77 H 0.979062 0.910327 0.442345 0.094 Uiso 1 1 calc R U . . .
C78 C 0.8497(16) 0.9697(17) 0.5033(10) 0.048(5) Uani 1 1 d . . . . .
H78 H 0.859422 0.898673 0.529772 0.057 Uiso 1 1 calc R U . . .
C79 C 1.0280(18) 0.9869(19) 0.3370(10) 0.059(6) Uani 1 1 d . . . . .
H79A H 1.073699 1.014133 0.302656 0.070 Uiso 1 1 calc R U . . .
H79B H 0.968895 0.914845 0.318338 0.070 Uiso 1 1 calc R U . . .
H79C H 1.095145 0.964172 0.377548 0.070 Uiso 1 1 calc R U . . .
C80 C 0.6296(15) 0.8604(17) 0.7112(10) 0.048(5) Uani 1 1 d . . . . .
C81 C 0.7247(17) 0.772(2) 0.7219(14) 0.082(8) Uani 1 1 d . . . . .
H81 H 0.801065 0.778614 0.703089 0.098 Uiso 1 1 calc R U . . .
C82 C 0.7107(19) 0.678(2) 0.7579(11) 0.061(6) Uani 1 1 d . . . . .
H82 H 0.783996 0.624410 0.770737 0.074 Uiso 1 1 calc R U . . .
C83 C 0.5945(17) 0.6538(19) 0.7782(12) 0.066(7) Uani 1 1 d . . . . .
C84 C 0.4949(19) 0.7397(17) 0.7713(13) 0.084(9) Uani 1 1 d . . . . .
H84 H 0.417704 0.725647 0.788530 0.101 Uiso 1 1 calc R U . . .
C85 C 0.512(2) 0.865(2) 0.7333(14) 0.091(8) Uani 1 1 d . . . . .
H85 H 0.451084 0.931164 0.727088 0.109 Uiso 1 1 calc R U . . .
C86 C 0.572(2) 0.540(2) 0.8246(11) 0.063(6) Uani 1 1 d . . . . .
C87 C 0.658(2) 0.3640(19) 0.8867(14) 0.097(10) Uani 1 1 d D . . . .
H87 H 0.592998 0.389827 0.914208 0.117 Uiso 1 1 calc R U . . .
C88 C 0.790(2) 0.346(2) 0.9370(12) 0.095(9) Uani 1 1 d D . . . .
H88A H 0.778468 0.274502 0.964070 0.114 Uiso 1 1 calc R U . . .
H88B H 0.857589 0.323621 0.911096 0.114 Uiso 1 1 calc R U . . .
C89 C 0.8455(18) 0.454(2) 0.9857(11) 0.088(7) Uani 1 1 d D . . . .
H89A H 0.785831 0.469284 1.017075 0.105 Uiso 1 1 calc R U . . .
H89B H 0.846149 0.529460 0.959602 0.105 Uiso 1 1 calc R U . . .
C90 C 0.986(3) 0.434(2) 1.0267(12) 0.124(11) Uani 1 1 d D . . . .
H90A H 1.046588 0.422492 0.995562 0.149 Uiso 1 1 calc R U . . .
H90B H 0.986152 0.356886 1.051505 0.149 Uiso 1 1 calc R U . . .
C91 C 1.038(2) 0.545(2) 1.0785(15) 0.118(10) Uani 1 1 d D . . . .
H91A H 0.993322 0.542682 1.116143 0.141 Uiso 1 1 calc R U . . .
H91B H 1.018704 0.622562 1.055630 0.141 Uiso 1 1 calc R U . . .
H91C H 1.135577 0.538985 1.096321 0.141 Uiso 1 1 calc R U . . .
C92 C 0.598(2) 0.253(2) 0.8450(14) 0.087(8) Uani 1 1 d . . . . .
H92A H 0.663874 0.217135 0.821772 0.104 Uiso 1 1 calc R U . . .
H92B H 0.518106 0.275687 0.811017 0.104 Uiso 1 1 calc R U . . .
H92C H 0.573010 0.191957 0.874306 0.104 Uiso 1 1 calc R U . . .
B1 B 0.813(3) 0.642(3) 0.3240(17) 0.087(9) Uiso 1 1 d . . . . .
B2 B 0.295(2) 0.267(2) 0.3159(12) 0.049(5) Uiso 1 1 d . . . . .
B3 B 0.078(2) 0.7910(19) 0.6431(11) 0.042(5) Uiso 1 1 d . . . . .
B4 B 0.570(3) 1.188(3) 0.6356(15) 0.082(8) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B1 1.47(3) . ?
F2 B1 1.43(3) . ?
F3 B2 1.29(2) . ?
F4 B2 1.53(2) . ?
F5 B3 1.42(2) . ?
F6 B3 1.33(2) . ?
F7 B4 1.28(3) . ?
F8 B4 1.46(3) . ?
O1 C1 1.26(2) . ?
O1 B1 1.46(3) . ?
O2 C3 1.34(2) . ?
O2 B1 1.36(3) . ?
O3 C10 1.36(2) . ?
O3 C7 1.42(3) . ?
O4 C17 1.31(2) . ?
O5 C24 1.38(3) . ?
O5 B2 1.59(3) . ?
O6 C26 1.34(3) . ?
O6 B2 1.44(3) . ?
O7 C30 1.36(2) . ?
O7 C33 1.45(2) . ?
O8 C40 1.38(2) . ?
O9 C47 1.34(2) . ?
O9 B3 1.49(2) . ?
O10 C49 1.32(2) . ?
O10 B3 1.56(2) . ?
O11 C53 1.313(19) . ?
O11 C56 1.51(2) . ?
O12 C63 1.13(3) . ?
O13 C70 1.30(2) . ?
O13 B4 1.43(3) . ?
O14 C72 1.43(2) . ?
O14 B4 1.53(3) . ?
O15 C76 1.36(3) . ?
O15 C79 1.45(2) . ?
O16 C86 1.26(2) . ?
N1 C17 1.30(3) . ?
N1 C18 1.39(3) . ?
N1 H1 0.8800 . ?
N2 C40 1.31(3) . ?
N2 C41 1.51(2) . ?
N2 H2 0.8800 . ?
N3 C63 1.44(3) . ?
N3 C64 1.44(3) . ?
N3 H3 0.8800 . ?
N4 C86 1.33(3) . ?
N4 C87 1.36(3) . ?
N4 H4 0.8800 . ?
C1 C2 1.36(3) . ?
C1 C4 1.51(3) . ?
C2 C3 1.40(2) . ?
C2 H2A 0.9500 . ?
C3 C11 1.39(2) . ?
C4 C5 1.33(3) . ?
C4 C9 1.40(2) . ?
C5 C6 1.40(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.35(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.37(4) . ?
C8 C9 1.45(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.34(2) . ?
C11 C16 1.44(3) . ?
C12 C13 1.50(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.36(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.44(3) . ?
C14 C17 1.45(3) . ?
C15 C16 1.47(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.52(2) . ?
C18 C23 1.58(3) . ?
C18 H18 1.0000 . ?
C19 C20 1.53(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.52(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.55(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.44(4) . ?
C24 C27 1.54(3) . ?
C25 C26 1.33(4) . ?
C25 H25 0.9500 . ?
C26 C34 1.40(3) . ?
C27 C28 1.35(3) . ?
C27 C32 1.45(3) . ?
C28 C29 1.35(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.36(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.50(3) . ?
C31 C32 1.33(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.36(3) . ?
C34 C39 1.59(3) . ?
C35 C36 1.45(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.50(3) . ?
C36 H36 0.9500 . ?
C37 C40 1.36(3) . ?
C37 C38 1.36(3) . ?
C38 C39 1.14(2) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C41 C42 1.52(2) . ?
C41 C46 1.56(2) . ?
C41 H41 1.0000 . ?
C42 C43 1.51(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.50(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.48(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C50 1.40(3) . ?
C47 C48 1.43(3) . ?
C48 C49 1.36(3) . ?
C48 H48 0.9500 . ?
C49 C57 1.48(3) . ?
C50 C51 1.40(3) . ?
C50 C55 1.47(3) . ?
C51 C52 1.33(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.49(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.38(3) . ?
C54 C55 1.30(3) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C62 1.47(2) . ?
C57 C58 1.46(3) . ?
C58 C59 1.28(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.48(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.39(3) . ?
C60 C63 1.58(3) . ?
C61 C62 1.35(3) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C64 C65 1.50(2) . ?
C64 C69 1.56(3) . ?
C64 H64 1.0000 . ?
C65 C66 1.51(2) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.50(2) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.50(2) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.34(3) . ?
C70 C73 1.37(3) . ?
C71 C72 1.43(3) . ?
C71 H71 0.9500 . ?
C72 C80 1.49(3) . ?
C73 C78 1.34(2) . ?
C73 C74 1.51(3) . ?
C74 C75 1.40(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.44(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.37(3) . ?
C77 C78 1.43(3) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.36(3) . ?
C80 C85 1.38(2) . ?
C81 C82 1.30(3) . ?
C81 H81 0.9500 . ?
C82 C83 1.37(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.38(3) . ?
C83 C86 1.63(3) . ?
C84 C85 1.62(3) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C87 C92 1.47(3) . ?
C87 C88 1.50(2) . ?
C87 H87 1.0000 . ?
C88 C89 1.50(2) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.50(2) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.55(2) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 B1 122(2) . . ?
C3 O2 B1 119.4(18) . . ?
C10 O3 C7 123(2) . . ?
C24 O5 B2 109.5(18) . . ?
C26 O6 B2 116.9(17) . . ?
C30 O7 C33 120.8(18) . . ?
C47 O9 B3 119.5(17) . . ?
C49 O10 B3 119.8(17) . . ?
C53 O11 C56 112.5(13) . . ?
C70 O13 B4 132.8(19) . . ?
C72 O14 B4 121.9(17) . . ?
C76 O15 C79 117.5(19) . . ?
C17 N1 C18 131.4(17) . . ?
C17 N1 H1 114.3 . . ?
C18 N1 H1 114.3 . . ?
C40 N2 C41 127.6(17) . . ?
C40 N2 H2 116.2 . . ?
C41 N2 H2 116.2 . . ?
C63 N3 C64 122.5(19) . . ?
C63 N3 H3 118.7 . . ?
C64 N3 H3 118.8 . . ?
C86 N4 C87 126(2) . . ?
C86 N4 H4 117.0 . . ?
C87 N4 H4 117.0 . . ?
O1 C1 C2 117(2) . . ?
O1 C1 C4 117.7(19) . . ?
C2 C1 C4 124.5(19) . . ?
C1 C2 C3 123.7(19) . . ?
C1 C2 H2A 118.2 . . ?
C3 C2 H2A 118.1 . . ?
O2 C3 C2 117.0(17) . . ?
O2 C3 C11 114.0(14) . . ?
C2 C3 C11 129(2) . . ?
C5 C4 C9 122(2) . . ?
C5 C4 C1 117(2) . . ?
C9 C4 C1 120.4(18) . . ?
C4 C5 C6 122(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 117(3) . . ?
C7 C6 H6 121.6 . . ?
C5 C6 H6 121.6 . . ?
C6 C7 C8 125(3) . . ?
C6 C7 O3 118(3) . . ?
C8 C7 O3 117(3) . . ?
C7 C8 C9 117(2) . . ?
C7 C8 H8 121.4 . . ?
C9 C8 H8 121.4 . . ?
C4 C9 C8 116.8(19) . . ?
C4 C9 H9 121.6 . . ?
C8 C9 H9 121.6 . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C3 121.6(17) . . ?
C12 C11 C16 118.6(18) . . ?
C3 C11 C16 119.5(18) . . ?
C11 C12 C13 125.9(16) . . ?
C11 C12 H12 117.1 . . ?
C13 C12 H12 117.1 . . ?
C14 C13 C12 116.7(18) . . ?
C14 C13 H13 121.7 . . ?
C12 C13 H13 121.7 . . ?
C13 C14 C15 118(2) . . ?
C13 C14 C17 123.2(18) . . ?
C15 C14 C17 117(2) . . ?
C14 C15 C16 124.1(18) . . ?
C14 C15 H15 117.9 . . ?
C16 C15 H15 118.0 . . ?
C11 C16 C15 115.7(19) . . ?
C11 C16 H16 122.2 . . ?
C15 C16 H16 122.1 . . ?
O4 C17 N1 113.2(18) . . ?
O4 C17 C14 120.0(19) . . ?
N1 C17 C14 126.0(18) . . ?
N1 C18 C19 113(2) . . ?
N1 C18 C23 114(2) . . ?
C19 C18 C23 107(2) . . ?
N1 C18 H18 107.7 . . ?
C19 C18 H18 107.7 . . ?
C23 C18 H18 107.7 . . ?
C18 C19 C20 117(3) . . ?
C18 C19 H19A 107.9 . . ?
C20 C19 H19A 107.9 . . ?
C18 C19 H19B 107.9 . . ?
C20 C19 H19B 107.9 . . ?
H19A C19 H19B 107.2 . . ?
C21 C20 C19 114(3) . . ?
C21 C20 H20A 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C20 C21 C22 116(3) . . ?
C20 C21 H21A 108.3 . . ?
C22 C21 H21A 108.3 . . ?
C20 C21 H21B 108.3 . . ?
C22 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.4 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O5 C24 C25 131(2) . . ?
O5 C24 C27 104(2) . . ?
C25 C24 C27 122.9(18) . . ?
C26 C25 C24 106(2) . . ?
C26 C25 H25 127.0 . . ?
C24 C25 H25 127.0 . . ?
O6 C26 C25 134(2) . . ?
O6 C26 C34 110(3) . . ?
C25 C26 C34 116(3) . . ?
C28 C27 C32 115.9(19) . . ?
C28 C27 C24 126(2) . . ?
C32 C27 C24 117.9(19) . . ?
C27 C28 C29 123(2) . . ?
C27 C28 H28 118.6 . . ?
C29 C28 H28 118.6 . . ?
C28 C29 C30 122(2) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
O7 C30 C29 117(2) . . ?
O7 C30 C31 124.4(17) . . ?
C29 C30 C31 118.4(19) . . ?
C32 C31 C30 116(2) . . ?
C32 C31 H31 122.2 . . ?
C30 C31 H31 122.2 . . ?
C31 C32 C27 125(2) . . ?
C31 C32 H32 117.7 . . ?
C27 C32 H32 117.7 . . ?
O7 C33 H33A 109.5 . . ?
O7 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O7 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C26 125(2) . . ?
C35 C34 C39 108.2(18) . . ?
C26 C34 C39 126(2) . . ?
C34 C35 C36 126(2) . . ?
C34 C35 H35 117.2 . . ?
C36 C35 H35 117.2 . . ?
C35 C36 C37 116(2) . . ?
C35 C36 H36 122.1 . . ?
C37 C36 H36 122.0 . . ?
C40 C37 C38 128(2) . . ?
C40 C37 C36 115(2) . . ?
C38 C37 C36 116(2) . . ?
C39 C38 C37 126(2) . . ?
C39 C38 H38 116.9 . . ?
C37 C38 H38 116.8 . . ?
C38 C39 C34 127.2(17) . . ?
C38 C39 H39 116.4 . . ?
C34 C39 H39 116.4 . . ?
N2 C40 C37 130(2) . . ?
N2 C40 O8 110(2) . . ?
C37 C40 O8 120(2) . . ?
N2 C41 C42 114.2(15) . . ?
N2 C41 C46 108.2(15) . . ?
C42 C41 C46 109.7(17) . . ?
N2 C41 H41 108.2 . . ?
C42 C41 H41 108.2 . . ?
C46 C41 H41 108.2 . . ?
C41 C42 C43 121(2) . . ?
C41 C42 H42A 107.1 . . ?
C43 C42 H42A 107.2 . . ?
C41 C42 H42B 107.1 . . ?
C43 C42 H42B 107.1 . . ?
H42A C42 H42B 106.8 . . ?
C44 C43 C42 117(2) . . ?
C44 C43 H43A 108.1 . . ?
C42 C43 H43A 108.1 . . ?
C44 C43 H43B 108.1 . . ?
C42 C43 H43B 108.1 . . ?
H43A C43 H43B 107.3 . . ?
C45 C44 C43 115(3) . . ?
C45 C44 H44A 108.6 . . ?
C43 C44 H44A 108.5 . . ?
C45 C44 H44B 108.5 . . ?
C43 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.4 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O9 C47 C50 113.0(19) . . ?
O9 C47 C48 120(2) . . ?
C50 C47 C48 125(2) . . ?
C49 C48 C47 122(2) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
O10 C49 C48 122(2) . . ?
O10 C49 C57 114(2) . . ?
C48 C49 C57 124.7(19) . . ?
C47 C50 C51 121.0(19) . . ?
C47 C50 C55 124(2) . . ?
C51 C50 C55 114.7(17) . . ?
C52 C51 C50 124.0(18) . . ?
C52 C51 H51 118.0 . . ?
C50 C51 H51 118.0 . . ?
C51 C52 C53 118.4(17) . . ?
C51 C52 H52 120.8 . . ?
C53 C52 H52 120.8 . . ?
O11 C53 C54 131.9(16) . . ?
O11 C53 C52 110.0(15) . . ?
C54 C53 C52 117.7(16) . . ?
C55 C54 C53 122(2) . . ?
C55 C54 H54 118.9 . . ?
C53 C54 H54 118.9 . . ?
C54 C55 C50 123(2) . . ?
C54 C55 H55 118.6 . . ?
C50 C55 H55 118.6 . . ?
O11 C56 H56A 109.5 . . ?
O11 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O11 C56 H56C 109.4 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 113.3(19) . . ?
C62 C57 C49 122.9(17) . . ?
C58 C57 C49 123.5(18) . . ?
C59 C58 C57 124(2) . . ?
C59 C58 H58 118.0 . . ?
C57 C58 H58 118.0 . . ?
C58 C59 C60 118(2) . . ?
C58 C59 H59 120.8 . . ?
C60 C59 H59 120.8 . . ?
C61 C60 C59 124(2) . . ?
C61 C60 C63 111.8(16) . . ?
C59 C60 C63 124(2) . . ?
C62 C61 C60 114(2) . . ?
C62 C61 H61 122.7 . . ?
C60 C61 H61 122.8 . . ?
C61 C62 C57 126.0(19) . . ?
C61 C62 H62 117.0 . . ?
C57 C62 H62 117.0 . . ?
O12 C63 N3 129(2) . . ?
O12 C63 C60 122(2) . . ?
N3 C63 C60 107(2) . . ?
N3 C64 C65 108(2) . . ?
N3 C64 C69 115(2) . . ?
C65 C64 C69 119(2) . . ?
N3 C64 H64 104.5 . . ?
C65 C64 H64 104.4 . . ?
C69 C64 H64 104.5 . . ?
C64 C65 C66 116(2) . . ?
C64 C65 H65A 108.4 . . ?
C66 C65 H65A 108.4 . . ?
C64 C65 H65B 108.3 . . ?
C66 C65 H65B 108.3 . . ?
H65A C65 H65B 107.4 . . ?
C67 C66 C65 120(2) . . ?
C67 C66 H66A 107.4 . . ?
C65 C66 H66A 107.3 . . ?
C67 C66 H66B 107.4 . . ?
C65 C66 H66B 107.4 . . ?
H66A C66 H66B 106.9 . . ?
C68 C67 C66 119(3) . . ?
C68 C67 H67A 107.5 . . ?
C66 C67 H67A 107.5 . . ?
C68 C67 H67B 107.5 . . ?
C66 C67 H67B 107.5 . . ?
H67A C67 H67B 107.0 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C64 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O13 C70 C71 111.4(19) . . ?
O13 C70 C73 121.6(18) . . ?
C71 C70 C73 126.9(19) . . ?
C70 C71 C72 129.8(16) . . ?
C70 C71 H71 115.1 . . ?
C72 C71 H71 115.1 . . ?
C71 C72 O14 111.6(17) . . ?
C71 C72 C80 131.4(14) . . ?
O14 C72 C80 117.0(14) . . ?
C78 C73 C70 126(2) . . ?
C78 C73 C74 120(2) . . ?
C70 C73 C74 113.6(17) . . ?
C75 C74 C73 115(2) . . ?
C75 C74 H74 122.3 . . ?
C73 C74 H74 122.2 . . ?
C74 C75 C76 121(3) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
O15 C76 C77 122(2) . . ?
O15 C76 C75 113(3) . . ?
C77 C76 C75 123(2) . . ?
C76 C77 C78 116(2) . . ?
C76 C77 H77 122.2 . . ?
C78 C77 H77 122.2 . . ?
C73 C78 C77 124(2) . . ?
C73 C78 H78 117.9 . . ?
C77 C78 H78 117.9 . . ?
O15 C79 H79A 109.5 . . ?
O15 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O15 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C85 128(2) . . ?
C81 C80 C72 120.3(15) . . ?
C85 C80 C72 111.5(18) . . ?
C82 C81 C80 119.8(18) . . ?
C82 C81 H81 120.1 . . ?
C80 C81 H81 120.1 . . ?
C81 C82 C83 122.8(19) . . ?
C81 C82 H82 118.6 . . ?
C83 C82 H82 118.6 . . ?
C84 C83 C82 121(2) . . ?
C84 C83 C86 113.3(16) . . ?
C82 C83 C86 125.0(19) . . ?
C83 C84 C85 118.6(16) . . ?
C83 C84 H84 120.7 . . ?
C85 C84 H84 120.7 . . ?
C80 C85 C84 109(2) . . ?
C80 C85 H85 125.5 . . ?
C84 C85 H85 125.4 . . ?
O16 C86 N4 124(2) . . ?
O16 C86 C83 113(2) . . ?
N4 C86 C83 122.3(16) . . ?
N4 C87 C92 110(2) . . ?
N4 C87 C88 112(2) . . ?
C92 C87 C88 115.7(19) . . ?
N4 C87 H87 106.3 . . ?
C92 C87 H87 106.3 . . ?
C88 C87 H87 106.3 . . ?
C89 C88 C87 117(2) . . ?
C89 C88 H88A 108.1 . . ?
C87 C88 H88A 108.2 . . ?
C89 C88 H88B 108.1 . . ?
C87 C88 H88B 108.1 . . ?
H88A C88 H88B 107.3 . . ?
C88 C89 C90 112.4(18) . . ?
C88 C89 H89A 109.1 . . ?
C90 C89 H89A 109.1 . . ?
C88 C89 H89B 109.1 . . ?
C90 C89 H89B 109.1 . . ?
H89A C89 H89B 107.9 . . ?
C89 C90 C91 111(2) . . ?
C89 C90 H90A 109.4 . . ?
C91 C90 H90A 109.4 . . ?
C89 C90 H90B 109.4 . . ?
C91 C90 H90B 109.4 . . ?
H90A C90 H90B 108.0 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C87 C92 H92A 109.5 . . ?
C87 C92 H92B 109.4 . . ?
H92A C92 H92B 109.5 . . ?
C87 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O2 B1 O1 118(2) . . ?
O2 B1 F2 111(2) . . ?
O1 B1 F2 106(2) . . ?
O2 B1 F1 113(2) . . ?
O1 B1 F1 104(2) . . ?
F2 B1 F1 104(2) . . ?
F3 B2 O6 121.1(19) . . ?
F3 B2 F4 110.9(17) . . ?
O6 B2 F4 105.3(15) . . ?
F3 B2 O5 111.8(16) . . ?
O6 B2 O5 109.3(15) . . ?
F4 B2 O5 95.1(15) . . ?
F6 B3 F5 112.4(16) . . ?
F6 B3 O9 115.3(16) . . ?
F5 B3 O9 106.4(16) . . ?
F6 B3 O10 106.3(17) . . ?
F5 B3 O10 104.9(14) . . ?
O9 B3 O10 111.2(16) . . ?
F7 B4 F8 111(2) . . ?
F7 B4 O13 122(2) . . ?
F8 B4 O13 108(2) . . ?
F7 B4 O14 107(2) . . ?
F8 B4 O14 98(2) . . ?
O13 B4 O14 109(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 O1 C1 C2 -1(4) . . . . ?
B1 O1 C1 C4 -175(2) . . . . ?
O1 C1 C2 C3 12(4) . . . . ?
C4 C1 C2 C3 -174(2) . . . . ?
B1 O2 C3 C2 -9(3) . . . . ?
B1 O2 C3 C11 177(2) . . . . ?
C1 C2 C3 O2 -7(4) . . . . ?
C1 C2 C3 C11 166(2) . . . . ?
O1 C1 C4 C5 -6(4) . . . . ?
C2 C1 C4 C5 -180(2) . . . . ?
O1 C1 C4 C9 -179(2) . . . . ?
C2 C1 C4 C9 7(4) . . . . ?
C9 C4 C5 C6 -6(4) . . . . ?
C1 C4 C5 C6 -179(2) . . . . ?
C4 C5 C6 C7 4(4) . . . . ?
C5 C6 C7 C8 1(5) . . . . ?
C5 C6 C7 O3 179(2) . . . . ?
C10 O3 C7 C6 177(3) . . . . ?
C10 O3 C7 C8 -5(4) . . . . ?
C6 C7 C8 C9 -4(5) . . . . ?
O3 C7 C8 C9 178(2) . . . . ?
C5 C4 C9 C8 3(4) . . . . ?
C1 C4 C9 C8 176(2) . . . . ?
C7 C8 C9 C4 2(3) . . . . ?
O2 C3 C11 C12 -174.1(17) . . . . ?
C2 C3 C11 C12 12(3) . . . . ?
O2 C3 C11 C16 12(3) . . . . ?
C2 C3 C11 C16 -161(2) . . . . ?
C3 C11 C12 C13 -178(2) . . . . ?
C16 C11 C12 C13 -4(3) . . . . ?
C11 C12 C13 C14 11(4) . . . . ?
C12 C13 C14 C15 -13(4) . . . . ?
C12 C13 C14 C17 -176(2) . . . . ?
C13 C14 C15 C16 11(4) . . . . ?
C17 C14 C15 C16 175(2) . . . . ?
C12 C11 C16 C15 1(3) . . . . ?
C3 C11 C16 C15 175(2) . . . . ?
C14 C15 C16 C11 -4(4) . . . . ?
C18 N1 C17 O4 -5(4) . . . . ?
C18 N1 C17 C14 -175(3) . . . . ?
C13 C14 C17 O4 -159(3) . . . . ?
C15 C14 C17 O4 37(3) . . . . ?
C13 C14 C17 N1 10(4) . . . . ?
C15 C14 C17 N1 -153(2) . . . . ?
C17 N1 C18 C19 -117(3) . . . . ?
C17 N1 C18 C23 121(3) . . . . ?
N1 C18 C19 C20 58(3) . . . . ?
C23 C18 C19 C20 -176(3) . . . . ?
C18 C19 C20 C21 80(4) . . . . ?
C19 C20 C21 C22 -177(3) . . . . ?
B2 O5 C24 C25 -27(3) . . . . ?
B2 O5 C24 C27 167.3(15) . . . . ?
O5 C24 C25 C26 6(4) . . . . ?
C27 C24 C25 C26 170(2) . . . . ?
B2 O6 C26 C25 19(4) . . . . ?
B2 O6 C26 C34 -164.2(19) . . . . ?
C24 C25 C26 O6 0(4) . . . . ?
C24 C25 C26 C34 -177(2) . . . . ?
O5 C24 C27 C28 -3(3) . . . . ?
C25 C24 C27 C28 -171(2) . . . . ?
O5 C24 C27 C32 171.8(17) . . . . ?
C25 C24 C27 C32 4(3) . . . . ?
C32 C27 C28 C29 5(3) . . . . ?
C24 C27 C28 C29 180.0(19) . . . . ?
C27 C28 C29 C30 -1(3) . . . . ?
C33 O7 C30 C29 178(2) . . . . ?
C33 O7 C30 C31 1(3) . . . . ?
C28 C29 C30 O7 177.9(19) . . . . ?
C28 C29 C30 C31 -5(3) . . . . ?
O7 C30 C31 C32 -176(2) . . . . ?
C29 C30 C31 C32 7(3) . . . . ?
C30 C31 C32 C27 -3(3) . . . . ?
C28 C27 C32 C31 -2(3) . . . . ?
C24 C27 C32 C31 -178(2) . . . . ?
O6 C26 C34 C35 167(3) . . . . ?
C25 C26 C34 C35 -16(4) . . . . ?
O6 C26 C34 C39 -24(3) . . . . ?
C25 C26 C34 C39 154(2) . . . . ?
C26 C34 C35 C36 173(3) . . . . ?
C39 C34 C35 C36 2(4) . . . . ?
C34 C35 C36 C37 7(4) . . . . ?
C35 C36 C37 C40 179(2) . . . . ?
C35 C36 C37 C38 -9(3) . . . . ?
C40 C37 C38 C39 174(3) . . . . ?
C36 C37 C38 C39 2(4) . . . . ?
C37 C38 C39 C34 8(5) . . . . ?
C35 C34 C39 C38 -10(4) . . . . ?
C26 C34 C39 C38 179(3) . . . . ?
C41 N2 C40 C37 -175(2) . . . . ?
C41 N2 C40 O8 4(3) . . . . ?
C38 C37 C40 N2 171(2) . . . . ?
C36 C37 C40 N2 -18(4) . . . . ?
C38 C37 C40 O8 -9(4) . . . . ?
C36 C37 C40 O8 163(2) . . . . ?
C40 N2 C41 C42 -83(3) . . . . ?
C40 N2 C41 C46 154(2) . . . . ?
N2 C41 C42 C43 178.6(19) . . . . ?
C46 C41 C42 C43 -60(3) . . . . ?
C41 C42 C43 C44 -51(3) . . . . ?
C42 C43 C44 C45 -66(4) . . . . ?
B3 O9 C47 C50 176.4(18) . . . . ?
B3 O9 C47 C48 -20(3) . . . . ?
O9 C47 C48 C49 -1(4) . . . . ?
C50 C47 C48 C49 161(2) . . . . ?
B3 O10 C49 C48 5(3) . . . . ?
B3 O10 C49 C57 -177.2(19) . . . . ?
C47 C48 C49 O10 8(4) . . . . ?
C47 C48 C49 C57 -169(2) . . . . ?
O9 C47 C50 C51 -14(3) . . . . ?
C48 C47 C50 C51 -177(2) . . . . ?
O9 C47 C50 C55 171(2) . . . . ?
C48 C47 C50 C55 8(4) . . . . ?
C47 C50 C51 C52 -174(2) . . . . ?
C55 C50 C51 C52 2(3) . . . . ?
C50 C51 C52 C53 -3(4) . . . . ?
C56 O11 C53 C54 -2(3) . . . . ?
C56 O11 C53 C52 -174.3(16) . . . . ?
C51 C52 C53 O11 177(2) . . . . ?
C51 C52 C53 C54 4(3) . . . . ?
O11 C53 C54 C55 -176(2) . . . . ?
C52 C53 C54 C55 -4(3) . . . . ?
C53 C54 C55 C50 3(4) . . . . ?
C47 C50 C55 C54 173(2) . . . . ?
C51 C50 C55 C54 -2(4) . . . . ?
O10 C49 C57 C62 -13(3) . . . . ?
C48 C49 C57 C62 164(2) . . . . ?
O10 C49 C57 C58 160(2) . . . . ?
C48 C49 C57 C58 -22(4) . . . . ?
C62 C57 C58 C59 0(4) . . . . ?
C49 C57 C58 C59 -174(3) . . . . ?
C57 C58 C59 C60 0(5) . . . . ?
C58 C59 C60 C61 -1(4) . . . . ?
C58 C59 C60 C63 -172(3) . . . . ?
C59 C60 C61 C62 2(3) . . . . ?
C63 C60 C61 C62 175(2) . . . . ?
C60 C61 C62 C57 -2(3) . . . . ?
C58 C57 C62 C61 2(3) . . . . ?
C49 C57 C62 C61 176(2) . . . . ?
C64 N3 C63 O12 -9(5) . . . . ?
C64 N3 C63 C60 -174(2) . . . . ?
C61 C60 C63 O12 -15(4) . . . . ?
C59 C60 C63 O12 158(3) . . . . ?
C61 C60 C63 N3 151(2) . . . . ?
C59 C60 C63 N3 -37(3) . . . . ?
C63 N3 C64 C65 -93(3) . . . . ?
C63 N3 C64 C69 131(3) . . . . ?
N3 C64 C65 C66 173(2) . . . . ?
C69 C64 C65 C66 -53(3) . . . . ?
C64 C65 C66 C67 -173(2) . . . . ?
C65 C66 C67 C68 -88(4) . . . . ?
B4 O13 C70 C71 -3(3) . . . . ?
B4 O13 C70 C73 180(2) . . . . ?
O13 C70 C71 C72 20(3) . . . . ?
C73 C70 C71 C72 -163(2) . . . . ?
C70 C71 C72 O14 -18(3) . . . . ?
C70 C71 C72 C80 162(2) . . . . ?
B4 O14 C72 C71 -1(3) . . . . ?
B4 O14 C72 C80 178.7(19) . . . . ?
O13 C70 C73 C78 179.8(19) . . . . ?
C71 C70 C73 C78 3(4) . . . . ?
O13 C70 C73 C74 1(3) . . . . ?
C71 C70 C73 C74 -175.1(19) . . . . ?
C78 C73 C74 C75 -2(3) . . . . ?
C70 C73 C74 C75 176.5(19) . . . . ?
C73 C74 C75 C76 6(3) . . . . ?
C79 O15 C76 C77 11(3) . . . . ?
C79 O15 C76 C75 178.2(17) . . . . ?
C74 C75 C76 O15 -178.4(19) . . . . ?
C74 C75 C76 C77 -11(3) . . . . ?
O15 C76 C77 C78 177.3(19) . . . . ?
C75 C76 C77 C78 11(3) . . . . ?
C70 C73 C78 C77 -176(2) . . . . ?
C74 C73 C78 C77 3(3) . . . . ?
C76 C77 C78 C73 -7(3) . . . . ?
C71 C72 C80 C81 16(3) . . . . ?
O14 C72 C80 C81 -163.1(17) . . . . ?
C71 C72 C80 C85 -162(2) . . . . ?
O14 C72 C80 C85 19(2) . . . . ?
C85 C80 C81 C82 -1(4) . . . . ?
C72 C80 C81 C82 -179(2) . . . . ?
C80 C81 C82 C83 10(4) . . . . ?
C81 C82 C83 C84 -11(3) . . . . ?
C81 C82 C83 C86 -179(2) . . . . ?
C82 C83 C84 C85 5(3) . . . . ?
C86 C83 C84 C85 173.7(18) . . . . ?
C81 C80 C85 C84 -4(3) . . . . ?
C72 C80 C85 C84 173.6(16) . . . . ?
C83 C84 C85 C80 2(3) . . . . ?
C87 N4 C86 O16 -6(4) . . . . ?
C87 N4 C86 C83 178(2) . . . . ?
C84 C83 C86 O16 14(3) . . . . ?
C82 C83 C86 O16 -178(2) . . . . ?
C84 C83 C86 N4 -169(2) . . . . ?
C82 C83 C86 N4 -1(3) . . . . ?
C86 N4 C87 C92 88(3) . . . . ?
C86 N4 C87 C88 -142(2) . . . . ?
N4 C87 C88 C89 60(3) . . . . ?
C92 C87 C88 C89 -173(2) . . . . ?
C87 C88 C89 C90 -172(2) . . . . ?
C88 C89 C90 C91 -178(2) . . . . ?
C3 O2 B1 O1 19(4) . . . . ?
C3 O2 B1 F2 141(2) . . . . ?
C3 O2 B1 F1 -102(3) . . . . ?
C1 O1 B1 O2 -14(4) . . . . ?
C1 O1 B1 F2 -139(2) . . . . ?
C1 O1 B1 F1 112(3) . . . . ?
C26 O6 B2 F3 95(2) . . . . ?
C26 O6 B2 F4 -138.2(18) . . . . ?
C26 O6 B2 O5 -37(2) . . . . ?
C24 O5 B2 F3 -98(2) . . . . ?
C24 O5 B2 O6 39(2) . . . . ?
C24 O5 B2 F4 147.3(14) . . . . ?
C47 O9 B3 F6 -91(2) . . . . ?
C47 O9 B3 F5 143.9(16) . . . . ?
C47 O9 B3 O10 30(2) . . . . ?
C49 O10 B3 F6 103(2) . . . . ?
C49 O10 B3 F5 -137.9(19) . . . . ?
C49 O10 B3 O9 -23(3) . . . . ?
C70 O13 B4 F7 -136(3) . . . . ?
C70 O13 B4 F8 94(3) . . . . ?
C70 O13 B4 O14 -12(4) . . . . ?
C72 O14 B4 F7 145.3(18) . . . . ?
C72 O14 B4 F8 -100(2) . . . . ?
C72 O14 B4 O13 13(3) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2 O4 . . 1_465 3.00(2) 0.880 2.134 167.1 no
N3 H3 O16 . . 1_565 2.94(3) 0.880 2.185 143.7 no
N4 H4 O12 . . 1_645 3.05(2) 0.880 2.193 163.7 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


