# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_180713_ss1-1
_database_code_depnum_ccdc_archive 'CCDC 1908871'
loop_
_audit_author_name
_audit_author_address
'Nobuhiro Yasuda'
;Japan Synchrotron Radiation Research Institute
Japan
;
_audit_update_record             
;
2019-04-09 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H25 B F2 N2 O2'
_chemical_formula_sum            'C35 H25 B F2 N2 O2'
_chemical_formula_weight         554.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0001 0.0005 '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'
O O 0.0022 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0000 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0045 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0007 0.0011 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8174(8)
_cell_length_b                   11.1450(10)
_cell_length_c                   14.6195(13)
_cell_angle_alpha                105.387(7)
_cell_angle_beta                 91.946(7)
_cell_angle_gamma                100.712(7)
_cell_volume                     1355.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    41130
_cell_measurement_theta_min      0.879
_cell_measurement_theta_max      16.241

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.041
_shelx_estimated_absorpt_T_min   0.996
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8003
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
PROCESS-AUTO (1998). Automatic Data Acquisition and Processing Package
for 2D image data. Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.4307
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'BL02B1 beamline SPring-8'
_diffrn_measurement_device_type  'Pilatus3 CdTe 1M'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            41130
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         0.879
_diffrn_reflns_theta_max         16.241
_diffrn_reflns_theta_full        14.976
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6225
_reflns_number_gt                5283
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Rapid Auto(Rigaku)'
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0459P)²+1.0211P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6225
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1239
_refine_ls_wR_factor_gt          0.1174
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_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 0.35243(18) -0.15777(15) 0.95586(12) 0.0272(3) Uani 1 1 d . . . . .
H1 H 0.2963 -0.0963 0.9876 0.033 Uiso 1 1 calc R U . . .
C2 C 0.35801(19) -0.26276(16) 0.98912(13) 0.0299(3) Uani 1 1 d . . . . .
H2 H 0.3049 -0.2732 1.0428 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4404(2) -0.35174(15) 0.94439(13) 0.0319(4) Uani 1 1 d . . . . .
H3 H 0.4465 -0.4224 0.9681 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5139(3) -0.33800(18) 0.86527(15) 0.0437(5) Uani 1 1 d . . . . .
H4 H 0.5693 -0.4001 0.8337 0.052 Uiso 1 1 calc R U . . .
C5 C 0.5076(3) -0.23400(18) 0.83120(14) 0.0396(4) Uani 1 1 d . . . . .
H5 H 0.5581 -0.2257 0.7762 0.048 Uiso 1 1 calc R U . . .
C6 C 0.42781(18) -0.14166(14) 0.87688(11) 0.0240(3) Uani 1 1 d . . . . .
C7 C 0.42843(18) -0.03058(14) 0.84149(11) 0.0228(3) Uani 1 1 d . . . . .
C8 C 0.51553(18) 0.00940(14) 0.77394(11) 0.0233(3) Uani 1 1 d . . . . .
H8 H 0.5866 -0.0343 0.7383 0.028 Uiso 1 1 calc R U . . .
C9 C 0.48186(17) 0.12480(14) 0.76670(10) 0.0211(3) Uani 1 1 d . . . . .
C10 C 0.56603(17) 0.20183(14) 0.70947(11) 0.0223(3) Uani 1 1 d . . . . .
C11 C 0.5861(2) 0.14534(17) 0.61483(13) 0.0354(4) Uani 1 1 d . . . . .
H11 H 0.5383 0.0591 0.5860 0.042 Uiso 1 1 calc R U . . .
C12 C 0.6754(3) 0.2139(2) 0.56229(15) 0.0466(5) Uani 1 1 d . . . . .
H12 H 0.6881 0.1746 0.4977 0.056 Uiso 1 1 calc R U . . .
C13 C 0.7460(2) 0.33946(19) 0.60380(15) 0.0401(4) Uani 1 1 d . . . . .
H13 H 0.8074 0.3863 0.5678 0.048 Uiso 1 1 calc R U . . .
C14 C 0.7270(2) 0.39664(17) 0.69762(14) 0.0329(4) Uani 1 1 d . . . . .
H14 H 0.7751 0.4830 0.7260 0.039 Uiso 1 1 calc R U . . .
C15 C 0.63781(18) 0.32846(15) 0.75047(12) 0.0264(3) Uani 1 1 d . . . . .
H15 H 0.6255 0.3683 0.8150 0.032 Uiso 1 1 calc R U . . .
C16 C 0.37072(17) 0.15354(13) 0.83087(10) 0.0203(3) Uani 1 1 d . . . . .
C17 C 0.28358(16) 0.25227(13) 0.85282(10) 0.0197(3) Uani 1 1 d . . . . .
C18 C 0.26960(17) 0.33273(14) 0.79668(11) 0.0214(3) Uani 1 1 d . . . . .
H18 H 0.3287 0.3312 0.7434 0.026 Uiso 1 1 calc R U . . .
C19 C 0.16823(17) 0.41559(14) 0.81915(11) 0.0213(3) Uani 1 1 d . . . . .
C20 C 0.13465(17) 0.49440(14) 0.76087(11) 0.0230(3) Uani 1 1 d . . . . .
C21 C 0.15437(18) 0.49047(15) 0.66565(11) 0.0257(3) Uani 1 1 d . . . . .
C22 C 0.19658(19) 0.38792(16) 0.59030(11) 0.0281(3) Uani 1 1 d . . . . .
C23 C 0.1323(2) 0.26053(16) 0.58079(12) 0.0320(4) Uani 1 1 d . . . . .
H23 H 0.0591 0.2388 0.6230 0.038 Uiso 1 1 calc R U . . .
C24 C 0.1746(2) 0.1655(2) 0.51007(15) 0.0450(5) Uani 1 1 d . . . . .
H24 H 0.1335 0.0789 0.5056 0.054 Uiso 1 1 calc R U . . .
C25 C 0.2760(3) 0.1961(2) 0.44629(17) 0.0599(7) Uani 1 1 d . . . . .
H25 H 0.3040 0.1306 0.3977 0.072 Uiso 1 1 calc R U . . .
C26 C 0.3366(3) 0.3213(2) 0.45297(16) 0.0575(6) Uani 1 1 d . . . . .
H26 H 0.4049 0.3423 0.4082 0.069 Uiso 1 1 calc R U . . .
C27 C 0.2983(2) 0.4171(2) 0.52497(14) 0.0398(4) Uani 1 1 d . . . . .
H27 H 0.3419 0.5034 0.5297 0.048 Uiso 1 1 calc R U . . .
C28 C 0.1150(2) 0.60146(15) 0.65221(12) 0.0292(3) Uani 1 1 d . . . . .
H28 H 0.1174 0.6252 0.5944 0.035 Uiso 1 1 calc R U . . .
C29 C 0.07205(18) 0.67034(15) 0.73747(12) 0.0266(3) Uani 1 1 d . . . . .
C30 C 0.02543(19) 0.79394(15) 0.76042(13) 0.0293(3) Uani 1 1 d . . . . .
C31 C 0.0641(3) 0.87399(18) 0.70237(14) 0.0481(5) Uani 1 1 d . . . . .
H31 H 0.1207 0.8484 0.6489 0.058 Uiso 1 1 calc R U . . .
C32 C 0.0205(3) 0.99096(18) 0.72234(16) 0.0522(6) Uani 1 1 d . . . . .
H32 H 0.0463 1.0443 0.6818 0.063 Uiso 1 1 calc R U . . .
C33 C -0.0597(2) 1.03055(17) 0.79995(18) 0.0463(5) Uani 1 1 d . . . . .
H33 H -0.0886 1.1110 0.8141 0.056 Uiso 1 1 calc R U . . .
C34 C -0.0962(4) 0.9522(2) 0.8554(3) 0.0782(10) Uani 1 1 d . . . . .
H34 H -0.1522 0.9782 0.9091 0.094 Uiso 1 1 calc R U . . .
C35 C -0.0544(3) 0.8342(2) 0.8366(2) 0.0659(8) Uani 1 1 d . . . . .
H35 H -0.0819 0.7814 0.8774 0.079 Uiso 1 1 calc R U . . .
N1 N 0.08102(15) 0.60310(12) 0.80191(10) 0.0240(3) Uani 1 1 d . . . . .
H1A H 0.0563 0.6256 0.8610 0.029 Uiso 1 1 calc R U . . .
N2 N 0.34289(14) 0.05843(12) 0.87561(9) 0.0216(3) Uani 1 1 d . . . . .
H2A H 0.2786 0.0557 0.9201 0.026 Uiso 1 1 calc R U . . .
O1 O 0.09717(13) 0.42889(10) 0.89764(8) 0.0254(2) Uani 1 1 d . . . . .
O2 O 0.20723(13) 0.25644(10) 0.92921(8) 0.0234(2) Uani 1 1 d . . . . .
B1 B 0.1291(2) 0.36331(16) 0.96946(13) 0.0241(3) Uani 1 1 d . . . . .
F1 F 0.22072(12) 0.44794(9) 1.04593(7) 0.0322(2) Uani 1 1 d . . . . .
F2 F -0.01024(11) 0.31183(9) 0.99799(8) 0.0333(2) 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 C6 1.387(2) . ?
C1 C2 1.389(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.462(2) . ?
C7 N2 1.3575(19) . ?
C7 C8 1.386(2) . ?
C8 C9 1.402(2) . ?
C8 H8 0.9500 . ?
C9 C16 1.401(2) . ?
C9 C10 1.475(2) . ?
C10 C11 1.392(2) . ?
C10 C15 1.395(2) . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 N2 1.3762(18) . ?
C16 C17 1.431(2) . ?
C17 O2 1.3182(17) . ?
C17 C18 1.385(2) . ?
C18 C19 1.388(2) . ?
C18 H18 0.9500 . ?
C19 O1 1.3133(18) . ?
C19 C20 1.436(2) . ?
C20 N1 1.3775(19) . ?
C20 C21 1.399(2) . ?
C21 C28 1.405(2) . ?
C21 C22 1.475(2) . ?
C22 C27 1.392(3) . ?
C22 C23 1.395(2) . ?
C23 C24 1.387(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.385(2) . ?
C28 H28 0.9500 . ?
C29 N1 1.359(2) . ?
C29 C30 1.468(2) . ?
C30 C35 1.358(3) . ?
C30 C31 1.393(3) . ?
C31 C32 1.388(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.374(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.347(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
N1 H1A 0.8800 . ?
N2 H2A 0.8800 . ?
O1 B1 1.476(2) . ?
O2 B1 1.4832(19) . ?
B1 F1 1.374(2) . ?
B1 F2 1.383(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
C6 C1 C2 120.79(16) . . ?
C6 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C3 C2 C1 120.11(16) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 119.75(16) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.40(17) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.58(17) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 118.34(15) . . ?
C1 C6 C7 122.36(14) . . ?
C5 C6 C7 119.28(15) . . ?
N2 C7 C8 106.87(13) . . ?
N2 C7 C6 123.57(14) . . ?
C8 C7 C6 129.49(14) . . ?
C7 C8 C9 109.01(13) . . ?
C7 C8 H8 125.5 . . ?
C9 C8 H8 125.5 . . ?
C16 C9 C8 106.27(13) . . ?
C16 C9 C10 129.69(13) . . ?
C8 C9 C10 123.67(13) . . ?
C11 C10 C15 118.75(15) . . ?
C11 C10 C9 119.88(14) . . ?
C15 C10 C9 121.15(14) . . ?
C12 C11 C10 120.58(17) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 120.10(18) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 119.90(17) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.21(17) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C10 120.46(16) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
N2 C16 C9 107.32(12) . . ?
N2 C16 C17 118.85(13) . . ?
C9 C16 C17 133.76(14) . . ?
O2 C17 C18 121.30(13) . . ?
O2 C17 C16 114.34(13) . . ?
C18 C17 C16 124.22(13) . . ?
C17 C18 C19 119.23(14) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
O1 C19 C18 121.56(14) . . ?
O1 C19 C20 114.84(13) . . ?
C18 C19 C20 123.60(14) . . ?
N1 C20 C21 107.67(13) . . ?
N1 C20 C19 119.15(14) . . ?
C21 C20 C19 133.03(14) . . ?
C20 C21 C28 106.42(14) . . ?
C20 C21 C22 128.25(14) . . ?
C28 C21 C22 125.19(15) . . ?
C27 C22 C23 118.58(16) . . ?
C27 C22 C21 120.21(16) . . ?
C23 C22 C21 121.18(16) . . ?
C24 C23 C22 120.30(18) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 120.03(19) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.5(2) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C29 C28 C21 108.45(15) . . ?
C29 C28 H28 125.8 . . ?
C21 C28 H28 125.8 . . ?
N1 C29 C28 107.62(14) . . ?
N1 C29 C30 123.19(15) . . ?
C28 C29 C30 129.19(16) . . ?
C35 C30 C31 118.16(17) . . ?
C35 C30 C29 122.56(17) . . ?
C31 C30 C29 119.27(17) . . ?
C32 C31 C30 120.3(2) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 120.8(2) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 118.19(18) . . ?
C34 C33 H33 120.9 . . ?
C32 C33 H33 120.9 . . ?
C33 C34 C35 122.0(2) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C30 C35 C34 120.5(2) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C29 N1 C20 109.79(13) . . ?
C29 N1 H1A 125.1 . . ?
C20 N1 H1A 125.1 . . ?
C7 N2 C16 110.51(13) . . ?
C7 N2 H2A 124.7 . . ?
C16 N2 H2A 124.7 . . ?
C19 O1 B1 121.74(12) . . ?
C17 O2 B1 121.12(12) . . ?
F1 B1 F2 110.48(13) . . ?
F1 B1 O1 109.79(13) . . ?
F2 B1 O1 108.70(14) . . ?
F1 B1 O2 109.38(13) . . ?
F2 B1 O2 106.98(13) . . ?
O1 B1 O2 111.47(12) . . ?

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
C6 C1 C2 C3 0.7(2) . . . . ?
C1 C2 C3 C4 -1.6(3) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
C2 C1 C6 C7 -178.14(15) . . . . ?
C4 C5 C6 C1 -1.3(3) . . . . ?
C4 C5 C6 C7 177.59(18) . . . . ?
C1 C6 C7 N2 -7.4(2) . . . . ?
C5 C6 C7 N2 173.77(16) . . . . ?
C1 C6 C7 C8 169.16(16) . . . . ?
C5 C6 C7 C8 -9.7(3) . . . . ?
N2 C7 C8 C9 -0.18(17) . . . . ?
C6 C7 C8 C9 -177.15(15) . . . . ?
C7 C8 C9 C16 -0.61(17) . . . . ?
C7 C8 C9 C10 172.98(14) . . . . ?
C16 C9 C10 C11 -137.24(18) . . . . ?
C8 C9 C10 C11 50.8(2) . . . . ?
C16 C9 C10 C15 48.3(2) . . . . ?
C8 C9 C10 C15 -123.71(17) . . . . ?
C15 C10 C11 C12 -0.2(3) . . . . ?
C9 C10 C11 C12 -174.85(18) . . . . ?
C10 C11 C12 C13 0.2(3) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C13 C14 C15 C10 -0.2(3) . . . . ?
C11 C10 C15 C14 0.2(2) . . . . ?
C9 C10 C15 C14 174.77(15) . . . . ?
C8 C9 C16 N2 1.15(16) . . . . ?
C10 C9 C16 N2 -171.91(15) . . . . ?
C8 C9 C16 C17 -175.60(16) . . . . ?
C10 C9 C16 C17 11.3(3) . . . . ?
N2 C16 C17 O2 13.6(2) . . . . ?
C9 C16 C17 O2 -169.92(15) . . . . ?
N2 C16 C17 C18 -162.18(14) . . . . ?
C9 C16 C17 C18 14.3(3) . . . . ?
O2 C17 C18 C19 -2.7(2) . . . . ?
C16 C17 C18 C19 172.79(14) . . . . ?
C17 C18 C19 O1 7.1(2) . . . . ?
C17 C18 C19 C20 -174.13(14) . . . . ?
O1 C19 C20 N1 22.2(2) . . . . ?
C18 C19 C20 N1 -156.65(15) . . . . ?
O1 C19 C20 C21 -162.87(16) . . . . ?
C18 C19 C20 C21 18.2(3) . . . . ?
N1 C20 C21 C28 1.56(18) . . . . ?
C19 C20 C21 C28 -173.76(17) . . . . ?
N1 C20 C21 C22 -174.28(15) . . . . ?
C19 C20 C21 C22 10.4(3) . . . . ?
C20 C21 C22 C27 -140.43(18) . . . . ?
C28 C21 C22 C27 44.5(2) . . . . ?
C20 C21 C22 C23 41.7(3) . . . . ?
C28 C21 C22 C23 -133.42(18) . . . . ?
C27 C22 C23 C24 2.7(3) . . . . ?
C21 C22 C23 C24 -179.36(17) . . . . ?
C22 C23 C24 C25 -2.5(3) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C24 C25 C26 C27 1.2(4) . . . . ?
C25 C26 C27 C22 -1.0(4) . . . . ?
C23 C22 C27 C26 -1.0(3) . . . . ?
C21 C22 C27 C26 -178.95(19) . . . . ?
C20 C21 C28 C29 -0.18(19) . . . . ?
C22 C21 C28 C29 175.82(16) . . . . ?
C21 C28 C29 N1 -1.28(19) . . . . ?
C21 C28 C29 C30 178.18(16) . . . . ?
N1 C29 C30 C35 -19.7(3) . . . . ?
C28 C29 C30 C35 160.9(2) . . . . ?
N1 C29 C30 C31 160.18(17) . . . . ?
C28 C29 C30 C31 -19.2(3) . . . . ?
C35 C30 C31 C32 -0.5(3) . . . . ?
C29 C30 C31 C32 179.61(19) . . . . ?
C30 C31 C32 C33 0.8(3) . . . . ?
C31 C32 C33 C34 -0.7(4) . . . . ?
C32 C33 C34 C35 0.4(5) . . . . ?
C31 C30 C35 C34 0.2(4) . . . . ?
C29 C30 C35 C34 -179.9(3) . . . . ?
C33 C34 C35 C30 -0.1(5) . . . . ?
C28 C29 N1 C20 2.30(18) . . . . ?
C30 C29 N1 C20 -177.20(14) . . . . ?
C21 C20 N1 C29 -2.42(18) . . . . ?
C19 C20 N1 C29 173.66(14) . . . . ?
C8 C7 N2 C16 0.93(17) . . . . ?
C6 C7 N2 C16 178.13(14) . . . . ?
C9 C16 N2 C7 -1.32(17) . . . . ?
C17 C16 N2 C7 176.00(13) . . . . ?
C18 C19 O1 B1 4.3(2) . . . . ?
C20 C19 O1 B1 -174.64(13) . . . . ?
C18 C17 O2 B1 -12.6(2) . . . . ?
C16 C17 O2 B1 171.46(13) . . . . ?
C19 O1 B1 F1 103.79(15) . . . . ?
C19 O1 B1 F2 -135.26(14) . . . . ?
C19 O1 B1 O2 -17.6(2) . . . . ?
C17 O2 B1 F1 -99.87(16) . . . . ?
C17 O2 B1 F2 140.45(13) . . . . ?
C17 O2 B1 O1 21.7(2) . . . . ?

_refine_diff_density_max         0.739
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_ss-7
_database_code_depnum_ccdc_archive 'CCDC 1908873'
loop_
_audit_author_name
_audit_author_address
'Nobuhiro Yasuda'
;Japan Synchrotron Radiation Research Institute
Japan
;
_audit_update_record             
;
2019-04-09 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H33 B F2 N2 O2'
_chemical_formula_sum            'C47 H33 B F2 N2 O2'
_chemical_formula_weight         706.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0002 0.0005 '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'
O O 0.0024 0.0021 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0009 0.0011 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0001 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0049 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.046(2)
_cell_length_b                   16.965(6)
_cell_length_c                   17.347(6)
_cell_angle_alpha                92.138(7)
_cell_angle_beta                 94.827(7)
_cell_angle_gamma                90.828(6)
_cell_volume                     1771.5(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    40777
_cell_measurement_theta_min      0.730
_cell_measurement_theta_max      16.613

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.040
_shelx_estimated_absorpt_T_min   0.996
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5917
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
PROCESS-AUTO (1998). Automatic Data Acquisition and Processing Package
for 2D image data. Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.4403
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'BL02B1 beamline SPring-8'
_diffrn_measurement_device_type  'Pilatus3 CdTe 1M'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            40777
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         0.730
_diffrn_reflns_theta_max         16.613
_diffrn_reflns_theta_full        15.318
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8110
_reflns_number_gt                6141
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Rapid Auto(Rigaku)'
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8110
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1565
_refine_ls_wR_factor_gt          0.1391
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 -0.2792(3) 0.73441(10) 0.64243(9) 0.0294(3) Uani 1 1 d . . . . .
H1 H -0.3069 0.6828 0.6203 0.035 Uiso 1 1 calc R U . . .
C2 C -0.4416(3) 0.79155(11) 0.63296(10) 0.0341(4) Uani 1 1 d . . . . .
H2 H -0.5790 0.7789 0.6042 0.041 Uiso 1 1 calc R U . . .
C3 C -0.4029(3) 0.86686(11) 0.66552(11) 0.0370(4) Uani 1 1 d . . . . .
H3 H -0.5146 0.9055 0.6598 0.044 Uiso 1 1 calc R U . . .
C4 C -0.2013(3) 0.88570(10) 0.70640(11) 0.0354(4) Uani 1 1 d . . . . .
H4 H -0.1743 0.9375 0.7283 0.042 Uiso 1 1 calc R U . . .
C5 C -0.0387(3) 0.82920(10) 0.71548(10) 0.0316(4) Uani 1 1 d . . . . .
H5 H 0.0996 0.8427 0.7433 0.038 Uiso 1 1 calc R U . . .
C6 C -0.0763(3) 0.75252(9) 0.68415(9) 0.0268(3) Uani 1 1 d . . . . .
C7 C 0.0926(3) 0.69145(9) 0.69843(9) 0.0251(3) Uani 1 1 d . . . . .
C8 C 0.2428(3) 0.68162(9) 0.76314(9) 0.0251(3) Uani 1 1 d . . . . .
C9 C 0.2732(3) 0.73430(9) 0.83388(9) 0.0267(3) Uani 1 1 d . . . . .
C10 C 0.1052(3) 0.74203(10) 0.88400(10) 0.0325(4) Uani 1 1 d . . . . .
H10 H -0.0299 0.7129 0.8734 0.039 Uiso 1 1 calc R U . . .
C11 C 0.1350(3) 0.79263(11) 0.94988(11) 0.0388(4) Uani 1 1 d . . . . .
H11 H 0.0206 0.7975 0.9840 0.047 Uiso 1 1 calc R U . . .
C12 C 0.3309(4) 0.83551(11) 0.96523(11) 0.0414(4) Uani 1 1 d . . . . .
H12 H 0.3502 0.8706 1.0093 0.050 Uiso 1 1 calc R U . . .
C13 C 0.4990(3) 0.82719(11) 0.91615(11) 0.0386(4) Uani 1 1 d . . . . .
H13 H 0.6347 0.8559 0.9274 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4712(3) 0.77712(10) 0.85036(10) 0.0309(4) Uani 1 1 d . . . . .
H14 H 0.5869 0.7722 0.8168 0.037 Uiso 1 1 calc R U . . .
C15 C 0.3615(3) 0.61188(9) 0.74992(9) 0.0251(3) Uani 1 1 d . . . . .
C16 C 0.5412(3) 0.58017(9) 0.80213(9) 0.0248(3) Uani 1 1 d . . . . .
C17 C 0.5165(3) 0.57292(10) 0.88106(9) 0.0283(3) Uani 1 1 d . . . . .
H17 H 0.3827 0.5890 0.9016 0.034 Uiso 1 1 calc R U . . .
C18 C 0.6864(3) 0.54240(11) 0.92968(10) 0.0332(4) Uani 1 1 d . . . . .
H18 H 0.6683 0.5376 0.9832 0.040 Uiso 1 1 calc R U . . .
C19 C 0.8819(3) 0.51902(10) 0.89996(10) 0.0331(4) Uani 1 1 d . . . . .
H19 H 0.9975 0.4979 0.9331 0.040 Uiso 1 1 calc R U . . .
C20 C 0.9092(3) 0.52640(10) 0.82202(10) 0.0309(4) Uani 1 1 d . . . . .
H20 H 1.0433 0.5102 0.8019 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7415(3) 0.55731(9) 0.77338(9) 0.0274(3) Uani 1 1 d . . . . .
H21 H 0.7624 0.5631 0.7202 0.033 Uiso 1 1 calc R U . . .
C22 C 0.2771(3) 0.57955(9) 0.67707(9) 0.0251(3) Uani 1 1 d . . . . .
C23 C 0.3155(3) 0.50630(9) 0.63669(9) 0.0255(3) Uani 1 1 d . . . . .
C24 C 0.4221(3) 0.44217(9) 0.67139(9) 0.0268(3) Uani 1 1 d . . . . .
H24 H 0.4508 0.4415 0.7261 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4846(3) 0.38017(9) 0.62496(9) 0.0251(3) Uani 1 1 d . . . . .
C26 C 0.5947(3) 0.31072(9) 0.65482(9) 0.0267(3) Uani 1 1 d . . . . .
C27 C 0.5715(3) 0.26903(9) 0.72139(9) 0.0264(3) Uani 1 1 d . . . . .
C28 C 0.4274(3) 0.28892(9) 0.78432(10) 0.0269(3) Uani 1 1 d . . . . .
C29 C 0.2090(3) 0.31391(9) 0.76709(10) 0.0296(3) Uani 1 1 d . . . . .
H29 H 0.1514 0.3168 0.7146 0.036 Uiso 1 1 calc R U . . .
C30 C 0.0763(3) 0.33448(10) 0.82621(11) 0.0331(4) Uani 1 1 d . . . . .
H30 H -0.0705 0.3520 0.8137 0.040 Uiso 1 1 calc R U . . .
C31 C 0.1563(3) 0.32960(10) 0.90311(11) 0.0358(4) Uani 1 1 d . . . . .
H31 H 0.0653 0.3439 0.9433 0.043 Uiso 1 1 calc R U . . .
C32 C 0.3707(3) 0.30368(11) 0.92098(10) 0.0354(4) Uani 1 1 d . . . . .
H32 H 0.4258 0.2996 0.9736 0.043 Uiso 1 1 calc R U . . .
C33 C 0.5057(3) 0.28359(10) 0.86214(10) 0.0314(4) Uani 1 1 d . . . . .
H33 H 0.6522 0.2661 0.8750 0.038 Uiso 1 1 calc R U . . .
C34 C 0.7076(3) 0.20136(9) 0.71658(9) 0.0267(3) Uani 1 1 d . . . . .
C35 C 0.7371(3) 0.13857(9) 0.77443(9) 0.0279(3) Uani 1 1 d . . . . .
C36 C 0.9440(3) 0.12913(10) 0.81549(10) 0.0325(4) Uani 1 1 d . . . . .
H36 H 1.0650 0.1631 0.8068 0.039 Uiso 1 1 calc R U . . .
C37 C 0.9734(3) 0.06989(11) 0.86930(11) 0.0364(4) Uani 1 1 d . . . . .
H37 H 1.1139 0.0639 0.8971 0.044 Uiso 1 1 calc R U . . .
C38 C 0.7989(3) 0.02036(11) 0.88194(11) 0.0388(4) Uani 1 1 d . . . . .
H38 H 0.8194 -0.0199 0.9183 0.047 Uiso 1 1 calc R U . . .
C39 C 0.5917(3) 0.02920(10) 0.84142(11) 0.0377(4) Uani 1 1 d . . . . .
H39 H 0.4712 -0.0049 0.8503 0.045 Uiso 1 1 calc R U . . .
C40 C 0.5622(3) 0.08827(10) 0.78776(10) 0.0319(4) Uani 1 1 d . . . . .
H40 H 0.4213 0.0941 0.7601 0.038 Uiso 1 1 calc R U . . .
C41 C 0.8108(3) 0.20428(9) 0.64775(9) 0.0265(3) Uani 1 1 d . . . . .
C42 C 0.9714(3) 0.15040(10) 0.61555(9) 0.0278(3) Uani 1 1 d . . . . .
C43 C 0.9480(3) 0.06951(10) 0.62431(10) 0.0328(4) Uani 1 1 d . . . . .
H43 H 0.8236 0.0494 0.6478 0.039 Uiso 1 1 calc R U . . .
C44 C 1.1060(3) 0.01791(11) 0.59887(11) 0.0388(4) Uani 1 1 d . . . . .
H44 H 1.0896 -0.0372 0.6051 0.047 Uiso 1 1 calc R U . . .
C45 C 1.2874(3) 0.04731(12) 0.56438(11) 0.0397(4) Uani 1 1 d . . . . .
H45 H 1.3978 0.0123 0.5486 0.048 Uiso 1 1 calc R U . . .
C46 C 1.3084(3) 0.12666(12) 0.55294(11) 0.0364(4) Uani 1 1 d . . . . .
H46 H 1.4309 0.1461 0.5280 0.044 Uiso 1 1 calc R U . . .
C47 C 1.1508(3) 0.17879(10) 0.57775(10) 0.0323(4) Uani 1 1 d . . . . .
H47 H 1.1648 0.2335 0.5691 0.039 Uiso 1 1 calc R U . . .
N1 N 0.1179(2) 0.63027(8) 0.64709(8) 0.0260(3) Uani 1 1 d . . . . .
H1A H 0.0437 0.6239 0.6014 0.031 Uiso 1 1 calc R U . . .
N2 N 0.7381(2) 0.27023(8) 0.61062(8) 0.0271(3) Uani 1 1 d . . . . .
H2A H 0.7771 0.2846 0.5654 0.033 Uiso 1 1 calc R U . . .
O1 O 0.23880(19) 0.50163(7) 0.56368(6) 0.0276(3) Uani 1 1 d . . . . .
O2 O 0.44876(19) 0.38027(7) 0.54841(6) 0.0282(3) Uani 1 1 d . . . . .
B1 B 0.2599(3) 0.42760(11) 0.51698(10) 0.0267(4) Uani 1 1 d . . . . .
F1 F 0.28988(16) 0.44602(6) 0.44188(5) 0.0306(2) Uani 1 1 d . . . . .
F2 F 0.06529(16) 0.38127(6) 0.51865(6) 0.0312(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.394(2) . ?
C1 C6 1.395(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.478(2) . ?
C7 N1 1.3612(19) . ?
C7 C8 1.400(2) . ?
C8 C15 1.414(2) . ?
C8 C9 1.488(2) . ?
C9 C14 1.394(2) . ?
C9 C10 1.396(2) . ?
C10 C11 1.401(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C22 1.411(2) . ?
C15 C16 1.475(2) . ?
C16 C17 1.400(2) . ?
C16 C21 1.403(2) . ?
C17 C18 1.392(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 N1 1.3818(19) . ?
C22 C23 1.435(2) . ?
C23 O1 1.3107(19) . ?
C23 C24 1.402(2) . ?
C24 C25 1.377(2) . ?
C24 H24 0.9500 . ?
C25 O2 1.3275(19) . ?
C25 C26 1.452(2) . ?
C26 N2 1.379(2) . ?
C26 C27 1.392(2) . ?
C27 C34 1.426(2) . ?
C27 C28 1.485(2) . ?
C28 C33 1.399(2) . ?
C28 C29 1.404(2) . ?
C29 C30 1.392(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C41 1.395(2) . ?
C34 C35 1.493(2) . ?
C35 C40 1.389(2) . ?
C35 C36 1.401(2) . ?
C36 C37 1.400(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.397(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 N2 1.371(2) . ?
C41 C42 1.472(2) . ?
C42 C43 1.393(2) . ?
C42 C47 1.402(2) . ?
C43 C44 1.393(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.374(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.393(2) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
N1 H1A 0.8800 . ?
N2 H2A 0.8800 . ?
O1 B1 1.482(2) . ?
O2 B1 1.483(2) . ?
B1 F1 1.377(2) . ?
B1 F2 1.408(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
C2 C1 C6 120.46(16) . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
C3 C2 C1 120.08(17) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 119.95(16) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.16(17) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.68(17) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 118.67(15) . . ?
C1 C6 C7 121.09(15) . . ?
C5 C6 C7 120.18(15) . . ?
N1 C7 C8 107.78(13) . . ?
N1 C7 C6 122.38(14) . . ?
C8 C7 C6 129.78(14) . . ?
C7 C8 C15 107.85(13) . . ?
C7 C8 C9 126.66(14) . . ?
C15 C8 C9 125.49(14) . . ?
C14 C9 C10 119.26(15) . . ?
C14 C9 C8 119.85(15) . . ?
C10 C9 C8 120.88(15) . . ?
C9 C10 C11 120.30(17) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.99(17) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 119.85(16) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.66(18) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 119.94(17) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C22 C15 C8 106.76(13) . . ?
C22 C15 C16 126.97(14) . . ?
C8 C15 C16 126.27(14) . . ?
C17 C16 C21 118.71(14) . . ?
C17 C16 C15 120.98(14) . . ?
C21 C16 C15 120.31(14) . . ?
C18 C17 C16 120.49(15) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 119.95(16) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.15(16) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.24(15) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C16 120.45(15) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
N1 C22 C15 107.33(13) . . ?
N1 C22 C23 120.18(14) . . ?
C15 C22 C23 132.30(14) . . ?
O1 C23 C24 120.74(14) . . ?
O1 C23 C22 115.38(14) . . ?
C24 C23 C22 123.86(14) . . ?
C25 C24 C23 118.94(15) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
O2 C25 C24 121.59(14) . . ?
O2 C25 C26 114.92(13) . . ?
C24 C25 C26 123.48(15) . . ?
N2 C26 C27 108.13(14) . . ?
N2 C26 C25 119.80(15) . . ?
C27 C26 C25 131.82(15) . . ?
C26 C27 C34 106.77(14) . . ?
C26 C27 C28 127.10(14) . . ?
C34 C27 C28 126.10(15) . . ?
C33 C28 C29 118.31(15) . . ?
C33 C28 C27 120.98(15) . . ?
C29 C28 C27 120.72(15) . . ?
C30 C29 C28 120.58(16) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 120.57(16) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 119.45(16) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 120.38(17) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C28 120.69(16) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
C41 C34 C27 107.62(14) . . ?
C41 C34 C35 125.66(14) . . ?
C27 C34 C35 126.72(14) . . ?
C40 C35 C36 119.07(16) . . ?
C40 C35 C34 120.91(15) . . ?
C36 C35 C34 120.02(16) . . ?
C37 C36 C35 120.31(17) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 C36 120.08(17) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.16(17) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 119.81(18) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C35 C40 C39 120.57(17) . . ?
C35 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
N2 C41 C34 107.68(13) . . ?
N2 C41 C42 122.26(15) . . ?
C34 C41 C42 130.06(15) . . ?
C43 C42 C47 119.07(15) . . ?
C43 C42 C41 119.43(16) . . ?
C47 C42 C41 121.49(15) . . ?
C44 C43 C42 120.41(17) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 119.76(18) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 120.40(16) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 120.32(18) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C42 119.94(17) . . ?
C46 C47 H47 120.0 . . ?
C42 C47 H47 120.0 . . ?
C7 N1 C22 110.24(13) . . ?
C7 N1 H1A 124.9 . . ?
C22 N1 H1A 124.9 . . ?
C41 N2 C26 109.79(14) . . ?
C41 N2 H2A 125.1 . . ?
C26 N2 H2A 125.1 . . ?
C23 O1 B1 120.24(12) . . ?
C25 O2 B1 116.47(12) . . ?
F1 B1 F2 109.81(13) . . ?
F1 B1 O1 108.97(14) . . ?
F2 B1 O1 109.33(13) . . ?
F1 B1 O2 109.61(13) . . ?
F2 B1 O2 107.53(14) . . ?
O1 B1 O2 111.57(13) . . ?

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
C6 C1 C2 C3 -0.4(3) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C2 C1 C6 C5 -0.6(2) . . . . ?
C2 C1 C6 C7 176.53(15) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C4 C5 C6 C7 -176.09(16) . . . . ?
C1 C6 C7 N1 32.2(2) . . . . ?
C5 C6 C7 N1 -150.68(16) . . . . ?
C1 C6 C7 C8 -144.74(18) . . . . ?
C5 C6 C7 C8 32.4(3) . . . . ?
N1 C7 C8 C15 -0.16(18) . . . . ?
C6 C7 C8 C15 177.13(16) . . . . ?
N1 C7 C8 C9 -179.83(16) . . . . ?
C6 C7 C8 C9 -2.5(3) . . . . ?
C7 C8 C9 C14 -113.27(19) . . . . ?
C15 C8 C9 C14 67.1(2) . . . . ?
C7 C8 C9 C10 66.2(2) . . . . ?
C15 C8 C9 C10 -113.37(19) . . . . ?
C14 C9 C10 C11 0.4(3) . . . . ?
C8 C9 C10 C11 -179.17(16) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C10 C11 C12 C13 -1.2(3) . . . . ?
C11 C12 C13 C14 1.3(3) . . . . ?
C10 C9 C14 C13 -0.2(2) . . . . ?
C8 C9 C14 C13 179.28(15) . . . . ?
C12 C13 C14 C9 -0.6(3) . . . . ?
C7 C8 C15 C22 -1.08(18) . . . . ?
C9 C8 C15 C22 178.59(15) . . . . ?
C7 C8 C15 C16 178.13(15) . . . . ?
C9 C8 C15 C16 -2.2(3) . . . . ?
C22 C15 C16 C17 -132.41(18) . . . . ?
C8 C15 C16 C17 48.5(2) . . . . ?
C22 C15 C16 C21 48.2(2) . . . . ?
C8 C15 C16 C21 -130.89(17) . . . . ?
C21 C16 C17 C18 -1.0(2) . . . . ?
C15 C16 C17 C18 179.54(16) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C19 C20 C21 C16 -1.1(3) . . . . ?
C17 C16 C21 C20 1.5(2) . . . . ?
C15 C16 C21 C20 -179.02(15) . . . . ?
C8 C15 C22 N1 1.90(18) . . . . ?
C16 C15 C22 N1 -177.31(15) . . . . ?
C8 C15 C22 C23 -172.80(18) . . . . ?
C16 C15 C22 C23 8.0(3) . . . . ?
N1 C22 C23 O1 17.6(2) . . . . ?
C15 C22 C23 O1 -168.21(17) . . . . ?
N1 C22 C23 C24 -160.82(16) . . . . ?
C15 C22 C23 C24 13.3(3) . . . . ?
O1 C23 C24 C25 12.7(2) . . . . ?
C22 C23 C24 C25 -168.89(16) . . . . ?
C23 C24 C25 O2 0.9(2) . . . . ?
C23 C24 C25 C26 -179.62(15) . . . . ?
O2 C25 C26 N2 29.1(2) . . . . ?
C24 C25 C26 N2 -150.49(16) . . . . ?
O2 C25 C26 C27 -144.49(18) . . . . ?
C24 C25 C26 C27 36.0(3) . . . . ?
N2 C26 C27 C34 0.31(18) . . . . ?
C25 C26 C27 C34 174.43(17) . . . . ?
N2 C26 C27 C28 -177.68(15) . . . . ?
C25 C26 C27 C28 -3.6(3) . . . . ?
C26 C27 C28 C33 -136.48(18) . . . . ?
C34 C27 C28 C33 45.9(2) . . . . ?
C26 C27 C28 C29 43.2(2) . . . . ?
C34 C27 C28 C29 -134.37(17) . . . . ?
C33 C28 C29 C30 1.4(2) . . . . ?
C27 C28 C29 C30 -178.32(15) . . . . ?
C28 C29 C30 C31 -0.9(3) . . . . ?
C29 C30 C31 C32 -0.2(3) . . . . ?
C30 C31 C32 C33 0.8(3) . . . . ?
C31 C32 C33 C28 -0.2(3) . . . . ?
C29 C28 C33 C32 -0.9(3) . . . . ?
C27 C28 C33 C32 178.87(16) . . . . ?
C26 C27 C34 C41 0.53(18) . . . . ?
C28 C27 C34 C41 178.55(15) . . . . ?
C26 C27 C34 C35 -179.82(15) . . . . ?
C28 C27 C34 C35 -1.8(3) . . . . ?
C41 C34 C35 C40 -113.85(19) . . . . ?
C27 C34 C35 C40 66.6(2) . . . . ?
C41 C34 C35 C36 65.4(2) . . . . ?
C27 C34 C35 C36 -114.20(19) . . . . ?
C40 C35 C36 C37 -0.2(2) . . . . ?
C34 C35 C36 C37 -179.40(15) . . . . ?
C35 C36 C37 C38 0.2(3) . . . . ?
C36 C37 C38 C39 -0.3(3) . . . . ?
C37 C38 C39 C40 0.2(3) . . . . ?
C36 C35 C40 C39 0.1(2) . . . . ?
C34 C35 C40 C39 179.37(15) . . . . ?
C38 C39 C40 C35 -0.2(3) . . . . ?
C27 C34 C41 N2 -1.18(18) . . . . ?
C35 C34 C41 N2 179.17(15) . . . . ?
C27 C34 C41 C42 178.37(17) . . . . ?
C35 C34 C41 C42 -1.3(3) . . . . ?
N2 C41 C42 C43 -142.65(17) . . . . ?
C34 C41 C42 C43 37.9(3) . . . . ?
N2 C41 C42 C47 38.9(2) . . . . ?
C34 C41 C42 C47 -140.61(18) . . . . ?
C47 C42 C43 C44 2.8(3) . . . . ?
C41 C42 C43 C44 -175.74(16) . . . . ?
C42 C43 C44 C45 -0.2(3) . . . . ?
C43 C44 C45 C46 -2.1(3) . . . . ?
C44 C45 C46 C47 1.8(3) . . . . ?
C45 C46 C47 C42 0.9(3) . . . . ?
C43 C42 C47 C46 -3.1(3) . . . . ?
C41 C42 C47 C46 175.36(16) . . . . ?
C8 C7 N1 C22 1.39(19) . . . . ?
C6 C7 N1 C22 -176.14(15) . . . . ?
C15 C22 N1 C7 -2.07(19) . . . . ?
C23 C22 N1 C7 173.39(15) . . . . ?
C34 C41 N2 C26 1.40(18) . . . . ?
C42 C41 N2 C26 -178.19(15) . . . . ?
C27 C26 N2 C41 -1.07(18) . . . . ?
C25 C26 N2 C41 -176.02(14) . . . . ?
C24 C23 O1 B1 1.2(2) . . . . ?
C22 C23 O1 B1 -177.31(14) . . . . ?
C24 C25 O2 B1 -26.6(2) . . . . ?
C26 C25 O2 B1 153.86(14) . . . . ?
C23 O1 B1 F1 -146.34(14) . . . . ?
C23 O1 B1 F2 93.64(16) . . . . ?
C23 O1 B1 O2 -25.2(2) . . . . ?
C25 O2 B1 F1 158.16(13) . . . . ?
C25 O2 B1 F2 -82.52(16) . . . . ?
C25 O2 B1 O1 37.4(2) . . . . ?

_refine_diff_density_max         0.272
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_ydkr
_database_code_depnum_ccdc_archive 'CCDC 1908872'
loop_
_audit_author_name
_audit_author_address
'Nobuhiro Yasuda'
;Japan Synchrotron Radiation Research Institute
Japan
;
_audit_update_record             
;
2019-04-09 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;

_vrf_PLAT972_ydkr                
;
PROBLEM: 
Check Calcd Resid. Dens.  0.04A   From I2             -2.82 eA-3 
Check Calcd Resid. Dens.  0.06A   From I4             -2.67 eA-3 
Check Calcd Resid. Dens.  0.06A   From I1             -2.63 eA-3  
Check Calcd Resid. Dens.  0.28A   From I3             -2.65 eA-3  
RESPONSE: The large peaks around I atom are the ghost peaks 
derived from the ripple of fourier series truncation error.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H23 B F2 I2 N2 O2, 2(C5 H5 N)'
_chemical_formula_sum            'C45 H33 B F2 I2 N4 O2'
_chemical_formula_weight         964.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0045 0.0022 '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 0.0022 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0231 0.0137 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.2447 2.2948 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0085 0.0044 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0146 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

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

_cell_length_a                   9.1316(2)
_cell_length_b                   22.7041(4)
_cell_length_c                   37.6937(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7814.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    79959
_cell_measurement_theta_min      1.194
_cell_measurement_theta_max      29.222

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_F_000             3808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.334
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      95(2)
_diffrn_radiation_wavelength     0.8104
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_measurement_device_type  'DECTRIS EIGER X 1M'
_diffrn_measurement_method       'Shutterless ω scans'
_diffrn_detector_area_resol_mean 13.33
_diffrn_reflns_number            79959
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.194
_diffrn_reflns_theta_max         29.222
_diffrn_reflns_theta_full        29.094
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14283
_reflns_number_gt                13729
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'Rapid Auto(Rigaku)'
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5798 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14283
_refine_ls_number_parameters     1009
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1471
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_restrained_S_all      1.208
_refine_ls_shift/su_max          0.001
_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 0.2486(11) 0.3658(4) 0.9016(2) 0.021(2) Uani 1 1 d . . . . .
H1 H 0.1902 0.3411 0.8870 0.025 Uiso 1 1 calc R U . . .
C2 C 0.3327(12) 0.3406(5) 0.9285(3) 0.031(2) Uani 1 1 d . . . . .
H2 H 0.3342 0.2992 0.9319 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4157(11) 0.3779(5) 0.9508(3) 0.026(2) Uani 1 1 d . . . . .
H3 H 0.4746 0.3616 0.9691 0.031 Uiso 1 1 calc R U . . .
C4 C 0.4107(10) 0.4375(5) 0.9458(3) 0.026(2) Uani 1 1 d . . . . .
H4 H 0.4625 0.4627 0.9616 0.031 Uiso 1 1 calc R U . . .
C5 C 0.3316(10) 0.4620(5) 0.9181(2) 0.024(2) Uani 1 1 d . . . . .
H5 H 0.3338 0.5033 0.9144 0.028 Uiso 1 1 calc R U . . .
C6 C 0.2485(9) 0.4261(4) 0.8957(2) 0.0157(18) Uani 1 1 d . . . . .
C7 C 0.1776(10) 0.4504(4) 0.8639(2) 0.0173(18) Uani 1 1 d . . . . .
C8 C 0.1165(10) 0.5049(4) 0.8562(2) 0.0196(19) Uani 1 1 d . . . . .
C9 C 0.0787(11) 0.5097(4) 0.8207(3) 0.022(2) Uani 1 1 d . . . . .
C10 C 0.0071(11) 0.5578(4) 0.8019(2) 0.023(2) Uani 1 1 d . . . . .
C11 C 0.0562(13) 0.6154(4) 0.8060(2) 0.028(2) Uani 1 1 d . . . . .
H11 H 0.1403 0.6229 0.8201 0.033 Uiso 1 1 calc R U . . .
C12 C -0.0159(14) 0.6624(5) 0.7896(3) 0.035(3) Uani 1 1 d . . . . .
H12 H 0.0170 0.7016 0.7933 0.042 Uiso 1 1 calc R U . . .
C13 C -0.1362(16) 0.6516(6) 0.7677(3) 0.044(3) Uani 1 1 d . . . . .
H13 H -0.1849 0.6830 0.7560 0.053 Uiso 1 1 calc R U . . .
C14 C -0.1837(14) 0.5934(6) 0.7634(3) 0.038(3) Uani 1 1 d . . . . .
H14 H -0.2657 0.5855 0.7487 0.046 Uiso 1 1 calc R U . . .
C15 C -0.1137(11) 0.5471(5) 0.7802(2) 0.026(2) Uani 1 1 d . . . . .
H15 H -0.1481 0.5080 0.7770 0.031 Uiso 1 1 calc R U . . .
C16 C 0.1176(10) 0.4540(4) 0.8063(2) 0.0182(19) Uani 1 1 d . . . . .
C17 C 0.1214(10) 0.4324(4) 0.7707(2) 0.0167(18) Uani 1 1 d . . . . .
C18 C 0.1371(10) 0.4672(4) 0.7410(2) 0.022(2) Uani 1 1 d . . . . .
H18 H 0.1381 0.5089 0.7434 0.026 Uiso 1 1 calc R U . . .
C19 C 0.1515(9) 0.4417(4) 0.7078(2) 0.0169(18) Uani 1 1 d . . . . .
C20 C 0.1842(10) 0.4741(4) 0.6764(2) 0.0178(18) Uani 1 1 d . . . . .
C21 C 0.2304(10) 0.5322(4) 0.6712(2) 0.0193(19) Uani 1 1 d . . . . .
C22 C 0.2629(10) 0.5772(4) 0.6980(2) 0.021(2) Uani 1 1 d . . . . .
C23 C 0.3733(11) 0.5692(5) 0.7231(3) 0.028(2) Uani 1 1 d . . . . .
H23 H 0.4287 0.5338 0.7227 0.033 Uiso 1 1 calc R U . . .
C24 C 0.4048(11) 0.6118(5) 0.7489(3) 0.034(3) Uani 1 1 d . . . . .
H24 H 0.4786 0.6052 0.7662 0.041 Uiso 1 1 calc R U . . .
C25 C 0.3252(13) 0.6640(6) 0.7484(3) 0.038(3) Uani 1 1 d . . . . .
H25 H 0.3460 0.6935 0.7656 0.046 Uiso 1 1 calc R U . . .
C26 C 0.2172(14) 0.6738(5) 0.7237(3) 0.036(3) Uani 1 1 d . . . . .
H26 H 0.1667 0.7104 0.7234 0.043 Uiso 1 1 calc R U . . .
C27 C 0.1820(12) 0.6300(4) 0.6993(3) 0.028(2) Uani 1 1 d . . . . .
H27 H 0.1027 0.6358 0.6833 0.034 Uiso 1 1 calc R U . . .
C28 C 0.2460(10) 0.5387(4) 0.6346(3) 0.021(2) Uani 1 1 d . . . . .
C29 C 0.2070(10) 0.4873(4) 0.6169(2) 0.0165(18) Uani 1 1 d . . . . .
C30 C 0.2021(10) 0.4711(4) 0.5796(2) 0.0207(19) Uani 1 1 d . . . . .
C31 C 0.3181(11) 0.4876(4) 0.5567(2) 0.023(2) Uani 1 1 d . . . . .
H31 H 0.4001 0.5088 0.5655 0.028 Uiso 1 1 calc R U . . .
C32 C 0.3095(12) 0.4721(5) 0.5208(3) 0.031(2) Uani 1 1 d . . . . .
H32 H 0.3863 0.4831 0.5052 0.037 Uiso 1 1 calc R U . . .
C33 C 0.1928(13) 0.4417(5) 0.5082(3) 0.030(2) Uani 1 1 d . . . . .
H33 H 0.1893 0.4314 0.4838 0.037 Uiso 1 1 calc R U . . .
C34 C 0.0791(11) 0.4254(5) 0.5302(3) 0.027(2) Uani 1 1 d . . . . .
H34 H -0.0016 0.4037 0.5211 0.032 Uiso 1 1 calc R U . . .
C35 C 0.0841(10) 0.4412(4) 0.5661(3) 0.024(2) Uani 1 1 d . . . . .
H35 H 0.0049 0.4311 0.5812 0.029 Uiso 1 1 calc R U . . .
C36 C 0.5143(10) 0.3783(5) 0.6450(3) 0.025(2) Uani 1 1 d . . . . .
H36 H 0.4466 0.3931 0.6281 0.030 Uiso 1 1 calc R U . . .
C37 C 0.4670(12) 0.3396(5) 0.6708(3) 0.030(2) Uani 1 1 d . . . . .
H37 H 0.3668 0.3284 0.6718 0.036 Uiso 1 1 calc R U . . .
C38 C 0.5663(12) 0.3168(4) 0.6955(2) 0.025(2) Uani 1 1 d . . . . .
H38 H 0.5342 0.2906 0.7135 0.030 Uiso 1 1 calc R U . . .
C39 C 0.7092(12) 0.3327(4) 0.6932(3) 0.027(2) Uani 1 1 d . . . . .
H39 H 0.7768 0.3163 0.7096 0.032 Uiso 1 1 calc R U . . .
C40 C 0.7603(10) 0.3718(5) 0.6680(3) 0.023(2) Uani 1 1 d . . . . .
H40 H 0.8611 0.3822 0.6672 0.028 Uiso 1 1 calc R U . . .
C41 C 0.6616(9) 0.3960(4) 0.6435(2) 0.0154(18) Uani 1 1 d . . . . .
C42 C 0.7037(9) 0.4378(4) 0.6163(2) 0.0157(17) Uani 1 1 d . . . . .
C43 C 0.7519(10) 0.4961(4) 0.6188(2) 0.0182(19) Uani 1 1 d . . . . .
C44 C 0.7630(10) 0.5216(4) 0.5849(3) 0.020(2) Uani 1 1 d . . . . .
C45 C 0.8127(10) 0.5817(4) 0.5767(2) 0.0202(19) Uani 1 1 d . . . . .
C46 C 0.7488(10) 0.6292(4) 0.5939(3) 0.019(2) Uani 1 1 d . . . . .
H46 H 0.6706 0.6228 0.6101 0.023 Uiso 1 1 calc R U . . .
C47 C 0.7988(13) 0.6859(4) 0.5876(3) 0.029(2) Uani 1 1 d . . . . .
H47 H 0.7558 0.7181 0.5998 0.035 Uiso 1 1 calc R U . . .
C48 C 0.9092(12) 0.6960(4) 0.5639(2) 0.025(2) Uani 1 1 d . . . . .
H48 H 0.9389 0.7353 0.5589 0.030 Uiso 1 1 calc R U . . .
C49 C 0.9775(11) 0.6495(5) 0.5472(3) 0.026(2) Uani 1 1 d . . . . .
H49 H 1.0578 0.6560 0.5317 0.032 Uiso 1 1 calc R U . . .
C50 C 0.9261(10) 0.5926(4) 0.5537(2) 0.022(2) Uani 1 1 d . . . . .
H50 H 0.9709 0.5605 0.5417 0.026 Uiso 1 1 calc R U . . .
C51 C 0.7214(10) 0.4766(4) 0.5619(2) 0.019(2) Uani 1 1 d . . . . .
C52 C 0.7181(10) 0.4707(4) 0.5238(2) 0.0183(19) Uani 1 1 d . . . . .
C53 C 0.7146(10) 0.5145(4) 0.4993(2) 0.0176(19) Uani 1 1 d . . . . .
H53 H 0.7051 0.5542 0.5070 0.021 Uiso 1 1 calc R U . . .
C54 C 0.7250(9) 0.5022(4) 0.4630(2) 0.0175(19) Uani 1 1 d . . . . .
C55 C 0.7213(9) 0.5448(4) 0.4345(2) 0.0169(18) Uani 1 1 d . . . . .
C56 C 0.6780(10) 0.6031(4) 0.4344(3) 0.0210(19) Uani 1 1 d . . . . .
C57 C 0.6116(10) 0.6370(4) 0.4635(2) 0.0194(19) Uani 1 1 d . . . . .
C58 C 0.4784(11) 0.6198(5) 0.4780(2) 0.025(2) Uani 1 1 d . . . . .
H58 H 0.4271 0.5871 0.4684 0.030 Uiso 1 1 calc R U . . .
C59 C 0.4202(12) 0.6507(5) 0.5066(3) 0.031(2) Uani 1 1 d . . . . .
H59 H 0.3301 0.6385 0.5168 0.038 Uiso 1 1 calc R U . . .
C60 C 0.4932(14) 0.6991(6) 0.5203(3) 0.041(3) Uani 1 1 d . . . . .
H60 H 0.4534 0.7201 0.5399 0.049 Uiso 1 1 calc R U . . .
C61 C 0.6211(13) 0.7163(5) 0.5057(3) 0.036(3) Uani 1 1 d . . . . .
H61 H 0.6700 0.7496 0.5152 0.043 Uiso 1 1 calc R U . . .
C62 C 0.6828(12) 0.6871(4) 0.4775(3) 0.027(2) Uani 1 1 d . . . . .
H62 H 0.7724 0.7004 0.4676 0.032 Uiso 1 1 calc R U . . .
C63 C 0.7034(10) 0.6215(4) 0.3997(2) 0.0167(13) Uani 1 1 d . U . . .
C64 C 0.7599(9) 0.5760(4) 0.3794(2) 0.0163(13) Uani 1 1 d . U . . .
C65 C 0.8077(10) 0.5753(4) 0.3421(2) 0.0174(18) Uani 1 1 d . . . . .
C66 C 0.7288(10) 0.6030(4) 0.3158(2) 0.022(2) Uani 1 1 d . . . . .
H66 H 0.6403 0.6229 0.3215 0.027 Uiso 1 1 calc R U . . .
C67 C 0.7792(12) 0.6020(5) 0.2804(3) 0.031(2) Uani 1 1 d . . . . .
H67 H 0.7245 0.6216 0.2625 0.037 Uiso 1 1 calc R U . . .
C68 C 0.9045(12) 0.5735(5) 0.2715(3) 0.030(2) Uani 1 1 d . . . . .
H68 H 0.9381 0.5738 0.2476 0.036 Uiso 1 1 calc R U . . .
C69 C 0.9845(11) 0.5434(5) 0.2977(3) 0.024(2) Uani 1 1 d . . . . .
H69 H 1.0707 0.5223 0.2915 0.029 Uiso 1 1 calc R U . . .
C70 C 0.9367(10) 0.5449(4) 0.3324(2) 0.0211(19) Uani 1 1 d . . . . .
H70 H 0.9916 0.5251 0.3502 0.025 Uiso 1 1 calc R U . . .
C71 C 0.1996(12) 0.2639(4) 0.8174(2) 0.023(2) Uani 1 1 d . . . . .
H71 H 0.0998 0.2734 0.8133 0.028 Uiso 1 1 calc R U . . .
C72 C 0.2429(11) 0.2063(4) 0.8167(3) 0.026(2) Uani 1 1 d . . . . .
H72 H 0.1714 0.1764 0.8135 0.032 Uiso 1 1 calc R U . . .
C73 C 0.3885(10) 0.1904(5) 0.8205(3) 0.025(2) Uani 1 1 d . . . . .
H73 H 0.4194 0.1505 0.8196 0.030 Uiso 1 1 calc R U . . .
C74 C 0.4883(11) 0.2371(5) 0.8257(3) 0.032(2) Uani 1 1 d . . . . .
H74 H 0.5902 0.2296 0.8279 0.038 Uiso 1 1 calc R U . . .
C75 C 0.4361(11) 0.2926(4) 0.8276(3) 0.028(2) Uani 1 1 d . . . . .
H75 H 0.5042 0.3234 0.8319 0.033 Uiso 1 1 calc R U . . .
C76 C 0.2301(11) 0.3132(4) 0.5913(3) 0.023(2) Uani 1 1 d . . . . .
H76 H 0.2713 0.3442 0.5776 0.028 Uiso 1 1 calc R U . . .
C77 C 0.2500(11) 0.2559(4) 0.5798(3) 0.023(2) Uani 1 1 d . . . . .
H77 H 0.3040 0.2475 0.5588 0.028 Uiso 1 1 calc R U . . .
C78 C 0.1883(11) 0.2112(4) 0.5998(2) 0.023(2) Uani 1 1 d . . . . .
H78 H 0.2018 0.1712 0.5933 0.028 Uiso 1 1 calc R U . . .
C79 C 0.1073(11) 0.2256(4) 0.6294(3) 0.024(2) Uani 1 1 d . . . . .
H79 H 0.0615 0.1957 0.6430 0.028 Uiso 1 1 calc R U . . .
C80 C 0.0936(11) 0.2829(4) 0.6388(2) 0.023(2) Uani 1 1 d . . . . .
H80 H 0.0373 0.2923 0.6592 0.028 Uiso 1 1 calc R U . . .
C81 C 0.5971(11) 0.2823(5) 0.5342(3) 0.026(2) Uani 1 1 d . . . . .
H81 H 0.5075 0.3010 0.5280 0.031 Uiso 1 1 calc R U . . .
C82 C 0.6329(12) 0.2305(5) 0.5167(3) 0.029(2) Uani 1 1 d . . . . .
H82 H 0.5682 0.2132 0.5000 0.035 Uiso 1 1 calc R U . . .
C83 C 0.7672(12) 0.2049(5) 0.5247(3) 0.029(2) Uani 1 1 d . . . . .
H83 H 0.7983 0.1699 0.5131 0.035 Uiso 1 1 calc R U . . .
C84 C 0.8539(11) 0.2316(5) 0.5499(3) 0.032(2) Uani 1 1 d . . . . .
H84 H 0.9462 0.2150 0.5558 0.038 Uiso 1 1 calc R U . . .
C85 C 0.8081(12) 0.2818(4) 0.5664(3) 0.030(2) Uani 1 1 d . . . . .
H85 H 0.8696 0.2992 0.5838 0.036 Uiso 1 1 calc R U . . .
C86 C 0.8723(11) 0.3929(4) 0.3476(3) 0.025(2) Uani 1 1 d . . . . .
H86 H 0.8072 0.4121 0.3317 0.030 Uiso 1 1 calc R U . . .
C87 C 0.9373(13) 0.3404(5) 0.3370(3) 0.031(2) Uani 1 1 d . . . . .
H87 H 0.9123 0.3229 0.3149 0.038 Uiso 1 1 calc R U . . .
C88 C 1.0369(12) 0.3146(5) 0.3587(3) 0.030(2) Uani 1 1 d . . . . .
H88 H 1.0867 0.2799 0.3515 0.035 Uiso 1 1 calc R U . . .
C89 C 1.0654(11) 0.3399(4) 0.3918(3) 0.027(2) Uani 1 1 d . . . . .
H89 H 1.1321 0.3224 0.4080 0.033 Uiso 1 1 calc R U . . .
C90 C 0.9919(11) 0.3917(4) 0.4001(3) 0.023(2) Uani 1 1 d . . . . .
H90 H 1.0117 0.4096 0.4223 0.028 Uiso 1 1 calc R U . . .
O1 O 0.1191(8) 0.3736(3) 0.76817(16) 0.0234(15) Uani 1 1 d . . . . .
O2 O 0.1372(8) 0.3842(3) 0.70355(17) 0.0226(14) Uani 1 1 d . . . . .
O3 O 0.7138(8) 0.4151(3) 0.51366(16) 0.0221(15) Uani 1 1 d . . . . .
O4 O 0.7458(7) 0.4474(3) 0.45243(16) 0.0184(14) Uani 1 1 d . . . . .
I1 I 0.05802(6) 0.56678(3) 0.89561(2) 0.02062(16) Uani 1 1 d . . . . .
I2 I 0.30556(8) 0.61789(3) 0.60960(2) 0.02648(17) Uani 1 1 d . . . . .
I3 I 0.79934(7) 0.53455(3) 0.66811(2) 0.02282(17) Uani 1 1 d . . . . .
I4 I 0.67244(7) 0.70923(3) 0.38271(2) 0.02629(17) Uani 1 1 d . . . . .
N1 N 0.1728(8) 0.4206(3) 0.8334(2) 0.0191(16) Uani 1 1 d . . . . .
H1A H 0.2017 0.3838 0.8310 0.023 Uiso 1 1 calc R U . . .
N2 N 0.1719(8) 0.4481(3) 0.64310(18) 0.0162(16) Uani 1 1 d . . . . .
H2A H 0.1451 0.4114 0.6394 0.019 Uiso 1 1 calc R U . . .
N3 N 0.6892(9) 0.4269(3) 0.58136(18) 0.0175(15) Uani 1 1 d . . . . .
H3A H 0.6628 0.3928 0.5722 0.021 Uiso 1 1 calc R U . . .
N4 N 0.7685(8) 0.5293(3) 0.4014(2) 0.0195(17) Uani 1 1 d . . . . .
H4A H 0.8000 0.4941 0.3953 0.023 Uiso 1 1 calc R U . . .
B1 B 0.1309(11) 0.3421(5) 0.7342(3) 0.018(2) Uani 1 1 d . . . . .
B2 B 0.7134(13) 0.3969(4) 0.4764(3) 0.019(2) Uani 1 1 d . . . . .
F1 F 0.0122(7) 0.3069(3) 0.73044(15) 0.0337(15) Uani 1 1 d . . . . .
F2 F 0.2575(7) 0.3095(3) 0.73416(16) 0.0365(16) Uani 1 1 d . . . . .
F3 F 0.5761(6) 0.3754(2) 0.46760(14) 0.0254(12) Uani 1 1 d . . . . .
F4 F 0.8179(7) 0.3547(2) 0.47095(14) 0.0264(12) Uani 1 1 d . . . . .
N5 N 0.8977(9) 0.4174(4) 0.3792(2) 0.0222(17) Uani 1 1 d . . . . .
N6 N 0.2958(9) 0.3072(4) 0.8238(2) 0.0241(17) Uani 1 1 d . . . . .
N7 N 0.1561(9) 0.3269(4) 0.6205(2) 0.0223(17) Uani 1 1 d . . . . .
N8 N 0.6792(10) 0.3076(4) 0.5589(2) 0.0242(17) 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 C6 1.388(13) . ?
C1 C2 1.396(14) . ?
C1 H1 0.9500 . ?
C2 C3 1.411(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.470(12) . ?
C7 N1 1.336(12) . ?
C7 C8 1.388(13) . ?
C8 C9 1.386(14) . ?
C8 I1 2.114(9) . ?
C9 C16 1.420(13) . ?
C9 C10 1.456(13) . ?
C10 C11 1.390(14) . ?
C10 C15 1.394(14) . ?
C11 C12 1.398(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(15) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 N1 1.369(12) . ?
C16 C17 1.430(13) . ?
C17 O1 1.338(11) . ?
C17 C18 1.377(13) . ?
C18 C19 1.386(13) . ?
C18 H18 0.9500 . ?
C19 O2 1.321(11) . ?
C19 C20 1.427(13) . ?
C20 N2 1.390(11) . ?
C20 C21 1.400(13) . ?
C21 C28 1.393(13) . ?
C21 C22 1.469(13) . ?
C22 C23 1.394(13) . ?
C22 C27 1.409(14) . ?
C23 C24 1.400(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(17) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(15) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.390(13) . ?
C28 I2 2.102(9) . ?
C29 N2 1.368(11) . ?
C29 C30 1.456(13) . ?
C30 C35 1.372(14) . ?
C30 C31 1.416(13) . ?
C31 C32 1.399(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.357(17) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.399(14) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.379(14) . ?
C36 C41 1.405(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.356(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(14) . ?
C39 H39 0.9500 . ?
C40 C41 1.402(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.449(12) . ?
C42 N3 1.345(11) . ?
C42 C43 1.400(13) . ?
C43 C44 1.407(13) . ?
C43 I3 2.097(9) . ?
C44 C51 1.393(13) . ?
C44 C45 1.471(13) . ?
C45 C50 1.374(13) . ?
C45 C46 1.388(13) . ?
C46 C47 1.388(14) . ?
C46 H46 0.9500 . ?
C47 C48 1.365(15) . ?
C47 H47 0.9500 . ?
C48 C49 1.379(15) . ?
C48 H48 0.9500 . ?
C49 C50 1.395(14) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 N3 1.378(12) . ?
C51 C52 1.443(13) . ?
C52 O3 1.318(11) . ?
C52 C53 1.356(13) . ?
C53 C54 1.402(13) . ?
C53 H53 0.9500 . ?
C54 O4 1.321(11) . ?
C54 C55 1.445(13) . ?
C55 N4 1.366(12) . ?
C55 C56 1.382(13) . ?
C56 C63 1.391(13) . ?
C56 C57 1.471(13) . ?
C57 C58 1.389(14) . ?
C57 C62 1.413(14) . ?
C58 C59 1.391(14) . ?
C58 H58 0.9500 . ?
C59 C60 1.386(18) . ?
C59 H59 0.9500 . ?
C60 C61 1.348(18) . ?
C60 H60 0.9500 . ?
C61 C62 1.372(15) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.386(12) . ?
C63 I4 2.112(8) . ?
C64 N4 1.348(12) . ?
C64 C65 1.472(12) . ?
C65 C66 1.377(13) . ?
C65 C70 1.413(13) . ?
C66 C67 1.412(14) . ?
C66 H66 0.9500 . ?
C67 C68 1.357(15) . ?
C67 H67 0.9500 . ?
C68 C69 1.405(15) . ?
C68 H68 0.9500 . ?
C69 C70 1.381(13) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 N6 1.341(13) . ?
C71 C72 1.367(14) . ?
C71 H71 0.9500 . ?
C72 C73 1.385(14) . ?
C72 H72 0.9500 . ?
C73 C74 1.411(15) . ?
C73 H73 0.9500 . ?
C74 C75 1.349(14) . ?
C74 H74 0.9500 . ?
C75 N6 1.331(13) . ?
C75 H75 0.9500 . ?
C76 N7 1.331(12) . ?
C76 C77 1.382(13) . ?
C76 H76 0.9500 . ?
C77 C78 1.386(14) . ?
C77 H77 0.9500 . ?
C78 C79 1.376(14) . ?
C78 H78 0.9500 . ?
C79 C80 1.353(14) . ?
C79 H79 0.9500 . ?
C80 N7 1.340(12) . ?
C80 H80 0.9500 . ?
C81 N8 1.325(13) . ?
C81 C82 1.387(15) . ?
C81 H81 0.9500 . ?
C82 C83 1.391(15) . ?
C82 H82 0.9500 . ?
C83 C84 1.376(15) . ?
C83 H83 0.9500 . ?
C84 C85 1.364(15) . ?
C84 H84 0.9500 . ?
C85 N8 1.345(14) . ?
C85 H85 0.9500 . ?
C86 N5 1.336(13) . ?
C86 C87 1.389(15) . ?
C86 H86 0.9500 . ?
C87 C88 1.355(15) . ?
C87 H87 0.9500 . ?
C88 C89 1.399(14) . ?
C88 H88 0.9500 . ?
C89 C90 1.389(14) . ?
C89 H89 0.9500 . ?
C90 N5 1.303(13) . ?
C90 H90 0.9500 . ?
O1 B1 1.469(12) . ?
O2 B1 1.501(12) . ?
O3 B2 1.464(11) . ?
O4 B2 1.489(12) . ?
N1 H1A 0.8800 . ?
N2 H2A 0.8800 . ?
N3 H3A 0.8800 . ?
N4 H4A 0.8800 . ?
B1 F1 1.355(12) . ?
B1 F2 1.373(12) . ?
B2 F4 1.368(12) . ?
B2 F3 1.386(13) . ?

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
C6 C1 C2 121.4(9) . . ?
C6 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C1 C2 C3 118.9(10) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 119.5(9) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.2(10) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 120.4(10) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.5(9) . . ?
C1 C6 C7 120.1(8) . . ?
C5 C6 C7 120.9(8) . . ?
N1 C7 C8 104.9(8) . . ?
N1 C7 C6 121.8(8) . . ?
C8 C7 C6 133.1(8) . . ?
C9 C8 C7 111.9(8) . . ?
C9 C8 I1 124.3(7) . . ?
C7 C8 I1 123.1(7) . . ?
C8 C9 C16 103.6(8) . . ?
C8 C9 C10 129.7(9) . . ?
C16 C9 C10 126.5(9) . . ?
C11 C10 C15 118.9(9) . . ?
C11 C10 C9 120.5(9) . . ?
C15 C10 C9 120.7(9) . . ?
C10 C11 C12 121.2(11) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 119.8(11) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 118.6(10) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 121.4(12) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C10 120.2(11) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
N1 C16 C9 107.6(8) . . ?
N1 C16 C17 120.0(8) . . ?
C9 C16 C17 132.1(9) . . ?
O1 C17 C18 121.1(8) . . ?
O1 C17 C16 114.2(8) . . ?
C18 C17 C16 124.5(9) . . ?
C17 C18 C19 120.2(9) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
O2 C19 C18 120.9(8) . . ?
O2 C19 C20 115.4(8) . . ?
C18 C19 C20 123.7(8) . . ?
N2 C20 C21 107.4(8) . . ?
N2 C20 C19 120.9(8) . . ?
C21 C20 C19 131.7(8) . . ?
C28 C21 C20 105.6(8) . . ?
C28 C21 C22 126.0(9) . . ?
C20 C21 C22 128.4(8) . . ?
C23 C22 C27 117.9(9) . . ?
C23 C22 C21 121.5(9) . . ?
C27 C22 C21 120.6(9) . . ?
C22 C23 C24 121.9(10) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C25 C24 C23 118.2(10) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C26 C25 C24 121.5(10) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 119.8(11) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C22 120.5(10) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C29 C28 C21 111.1(8) . . ?
C29 C28 I2 124.6(7) . . ?
C21 C28 I2 124.1(7) . . ?
N2 C29 C28 105.1(8) . . ?
N2 C29 C30 121.7(8) . . ?
C28 C29 C30 133.2(8) . . ?
C35 C30 C31 119.5(9) . . ?
C35 C30 C29 120.6(9) . . ?
C31 C30 C29 119.9(9) . . ?
C32 C31 C30 118.7(10) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C33 C32 C31 120.7(10) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 121.1(9) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C35 119.2(9) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C30 C35 C34 120.7(9) . . ?
C30 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C37 C36 C41 120.8(9) . . ?
C37 C36 H36 119.6 . . ?
C41 C36 H36 119.6 . . ?
C36 C37 C38 120.1(10) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 118.9(9) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C39 C40 122.6(9) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
C39 C40 C41 119.2(9) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C40 C41 C36 118.4(8) . . ?
C40 C41 C42 123.5(8) . . ?
C36 C41 C42 118.1(8) . . ?
N3 C42 C43 105.8(8) . . ?
N3 C42 C41 123.1(8) . . ?
C43 C42 C41 130.8(8) . . ?
C42 C43 C44 110.4(8) . . ?
C42 C43 I3 121.3(7) . . ?
C44 C43 I3 128.3(7) . . ?
C51 C44 C43 104.3(8) . . ?
C51 C44 C45 129.2(9) . . ?
C43 C44 C45 126.5(9) . . ?
C50 C45 C46 118.2(9) . . ?
C50 C45 C44 122.2(9) . . ?
C46 C45 C44 119.5(8) . . ?
C45 C46 C47 120.1(9) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 120.8(10) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C49 120.2(9) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C50 118.5(9) . . ?
C48 C49 H49 120.7 . . ?
C50 C49 H49 120.7 . . ?
C45 C50 C49 122.1(9) . . ?
C45 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
N3 C51 C44 109.0(8) . . ?
N3 C51 C52 116.7(8) . . ?
C44 C51 C52 134.0(9) . . ?
O3 C52 C53 120.4(8) . . ?
O3 C52 C51 112.2(8) . . ?
C53 C52 C51 127.4(9) . . ?
C52 C53 C54 121.0(9) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
O4 C54 C53 119.5(8) . . ?
O4 C54 C55 114.2(8) . . ?
C53 C54 C55 126.3(8) . . ?
N4 C55 C56 109.5(8) . . ?
N4 C55 C54 120.0(8) . . ?
C56 C55 C54 130.5(9) . . ?
C55 C56 C63 104.0(8) . . ?
C55 C56 C57 128.0(9) . . ?
C63 C56 C57 127.9(8) . . ?
C58 C57 C62 118.8(9) . . ?
C58 C57 C56 120.5(9) . . ?
C62 C57 C56 120.7(9) . . ?
C57 C58 C59 119.8(10) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C60 C59 C58 120.3(11) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C61 C60 C59 119.5(11) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C60 C61 C62 122.2(12) . . ?
C60 C61 H61 118.9 . . ?
C62 C61 H61 118.9 . . ?
C61 C62 C57 119.3(11) . . ?
C61 C62 H62 120.4 . . ?
C57 C62 H62 120.4 . . ?
C64 C63 C56 111.0(8) . . ?
C64 C63 I4 125.8(7) . . ?
C56 C63 I4 123.0(6) . . ?
N4 C64 C63 105.5(8) . . ?
N4 C64 C65 124.2(8) . . ?
C63 C64 C65 130.3(8) . . ?
C66 C65 C70 118.3(8) . . ?
C66 C65 C64 121.8(8) . . ?
C70 C65 C64 119.9(8) . . ?
C65 C66 C67 120.1(9) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C68 C67 C66 121.1(10) . . ?
C68 C67 H67 119.5 . . ?
C66 C67 H67 119.5 . . ?
C67 C68 C69 119.8(10) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C70 C69 C68 119.4(10) . . ?
C70 C69 H69 120.3 . . ?
C68 C69 H69 120.3 . . ?
C69 C70 C65 121.3(9) . . ?
C69 C70 H70 119.3 . . ?
C65 C70 H70 119.3 . . ?
N6 C71 C72 121.1(10) . . ?
N6 C71 H71 119.4 . . ?
C72 C71 H71 119.4 . . ?
C71 C72 C73 121.6(10) . . ?
C71 C72 H72 119.2 . . ?
C73 C72 H72 119.2 . . ?
C72 C73 C74 116.1(9) . . ?
C72 C73 H73 122.0 . . ?
C74 C73 H73 122.0 . . ?
C75 C74 C73 118.7(9) . . ?
C75 C74 H74 120.6 . . ?
C73 C74 H74 120.6 . . ?
N6 C75 C74 124.6(10) . . ?
N6 C75 H75 117.7 . . ?
C74 C75 H75 117.7 . . ?
N7 C76 C77 123.2(9) . . ?
N7 C76 H76 118.4 . . ?
C77 C76 H76 118.4 . . ?
C76 C77 C78 117.7(9) . . ?
C76 C77 H77 121.2 . . ?
C78 C77 H77 121.2 . . ?
C79 C78 C77 119.1(9) . . ?
C79 C78 H78 120.5 . . ?
C77 C78 H78 120.5 . . ?
C80 C79 C78 119.4(9) . . ?
C80 C79 H79 120.3 . . ?
C78 C79 H79 120.3 . . ?
N7 C80 C79 122.9(9) . . ?
N7 C80 H80 118.6 . . ?
C79 C80 H80 118.6 . . ?
N8 C81 C82 124.5(10) . . ?
N8 C81 H81 117.7 . . ?
C82 C81 H81 117.7 . . ?
C81 C82 C83 117.4(9) . . ?
C81 C82 H82 121.3 . . ?
C83 C82 H82 121.3 . . ?
C84 C83 C82 118.2(10) . . ?
C84 C83 H83 120.9 . . ?
C82 C83 H83 120.9 . . ?
C85 C84 C83 120.4(10) . . ?
C85 C84 H84 119.8 . . ?
C83 C84 H84 119.8 . . ?
N8 C85 C84 122.4(10) . . ?
N8 C85 H85 118.8 . . ?
C84 C85 H85 118.8 . . ?
N5 C86 C87 122.6(9) . . ?
N5 C86 H86 118.7 . . ?
C87 C86 H86 118.7 . . ?
C88 C87 C86 118.9(10) . . ?
C88 C87 H87 120.5 . . ?
C86 C87 H87 120.5 . . ?
C87 C88 C89 119.1(10) . . ?
C87 C88 H88 120.5 . . ?
C89 C88 H88 120.5 . . ?
C90 C89 C88 117.2(9) . . ?
C90 C89 H89 121.4 . . ?
C88 C89 H89 121.4 . . ?
N5 C90 C89 124.3(9) . . ?
N5 C90 H90 117.9 . . ?
C89 C90 H90 117.9 . . ?
C17 O1 B1 123.1(8) . . ?
C19 O2 B1 122.6(7) . . ?
C52 O3 B2 123.2(7) . . ?
C54 O4 B2 120.9(7) . . ?
C7 N1 C16 111.9(8) . . ?
C7 N1 H1A 124.1 . . ?
C16 N1 H1A 124.1 . . ?
C29 N2 C20 110.8(7) . . ?
C29 N2 H2A 124.6 . . ?
C20 N2 H2A 124.6 . . ?
C42 N3 C51 110.5(7) . . ?
C42 N3 H3A 124.8 . . ?
C51 N3 H3A 124.8 . . ?
C64 N4 C55 110.0(8) . . ?
C64 N4 H4A 125.0 . . ?
C55 N4 H4A 125.0 . . ?
F1 B1 F2 110.8(8) . . ?
F1 B1 O1 108.7(8) . . ?
F2 B1 O1 109.0(8) . . ?
F1 B1 O2 109.0(8) . . ?
F2 B1 O2 108.0(8) . . ?
O1 B1 O2 111.4(7) . . ?
F4 B2 F3 110.3(8) . . ?
F4 B2 O3 109.9(8) . . ?
F3 B2 O3 109.4(8) . . ?
F4 B2 O4 108.0(8) . . ?
F3 B2 O4 107.8(8) . . ?
O3 B2 O4 111.4(7) . . ?
C90 N5 C86 117.8(9) . . ?
C75 N6 C71 117.8(9) . . ?
C76 N7 C80 117.8(8) . . ?
C81 N8 C85 117.1(9) . . ?

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
C6 C1 C2 C3 1.9(16) . . . . ?
C1 C2 C3 C4 0.7(15) . . . . ?
C2 C3 C4 C5 -3.3(15) . . . . ?
C3 C4 C5 C6 3.4(14) . . . . ?
C2 C1 C6 C5 -1.9(14) . . . . ?
C2 C1 C6 C7 170.4(9) . . . . ?
C4 C5 C6 C1 -0.7(13) . . . . ?
C4 C5 C6 C7 -173.0(8) . . . . ?
C1 C6 C7 N1 -31.6(13) . . . . ?
C5 C6 C7 N1 140.6(9) . . . . ?
C1 C6 C7 C8 154.7(10) . . . . ?
C5 C6 C7 C8 -33.2(15) . . . . ?
N1 C7 C8 C9 -2.1(11) . . . . ?
C6 C7 C8 C9 172.3(10) . . . . ?
N1 C7 C8 I1 168.6(6) . . . . ?
C6 C7 C8 I1 -16.9(15) . . . . ?
C7 C8 C9 C16 0.9(11) . . . . ?
I1 C8 C9 C16 -169.7(7) . . . . ?
C7 C8 C9 C10 177.2(10) . . . . ?
I1 C8 C9 C10 6.5(16) . . . . ?
C8 C9 C10 C11 48.8(16) . . . . ?
C16 C9 C10 C11 -135.8(11) . . . . ?
C8 C9 C10 C15 -129.8(11) . . . . ?
C16 C9 C10 C15 45.7(15) . . . . ?
C15 C10 C11 C12 1.9(15) . . . . ?
C9 C10 C11 C12 -176.7(9) . . . . ?
C10 C11 C12 C13 -2.3(15) . . . . ?
C11 C12 C13 C14 1.4(16) . . . . ?
C12 C13 C14 C15 -0.2(16) . . . . ?
C13 C14 C15 C10 -0.2(16) . . . . ?
C11 C10 C15 C14 -0.6(14) . . . . ?
C9 C10 C15 C14 178.0(10) . . . . ?
C8 C9 C16 N1 0.6(11) . . . . ?
C10 C9 C16 N1 -175.8(10) . . . . ?
C8 C9 C16 C17 -172.4(10) . . . . ?
C10 C9 C16 C17 11.2(18) . . . . ?
N1 C16 C17 O1 27.7(13) . . . . ?
C9 C16 C17 O1 -160.0(10) . . . . ?
N1 C16 C17 C18 -147.6(9) . . . . ?
C9 C16 C17 C18 24.7(17) . . . . ?
O1 C17 C18 C19 -0.2(14) . . . . ?
C16 C17 C18 C19 174.7(9) . . . . ?
C17 C18 C19 O2 6.2(14) . . . . ?
C17 C18 C19 C20 -172.9(8) . . . . ?
O2 C19 C20 N2 12.4(12) . . . . ?
C18 C19 C20 N2 -168.5(8) . . . . ?
O2 C19 C20 C21 -167.7(9) . . . . ?
C18 C19 C20 C21 11.3(15) . . . . ?
N2 C20 C21 C28 -0.8(10) . . . . ?
C19 C20 C21 C28 179.4(9) . . . . ?
N2 C20 C21 C22 -178.3(9) . . . . ?
C19 C20 C21 C22 1.9(17) . . . . ?
C28 C21 C22 C23 -116.1(11) . . . . ?
C20 C21 C22 C23 60.9(14) . . . . ?
C28 C21 C22 C27 64.3(14) . . . . ?
C20 C21 C22 C27 -118.6(11) . . . . ?
C27 C22 C23 C24 -0.2(15) . . . . ?
C21 C22 C23 C24 -179.8(9) . . . . ?
C22 C23 C24 C25 -1.7(16) . . . . ?
C23 C24 C25 C26 0.7(16) . . . . ?
C24 C25 C26 C27 2.4(17) . . . . ?
C25 C26 C27 C22 -4.4(16) . . . . ?
C23 C22 C27 C26 3.3(15) . . . . ?
C21 C22 C27 C26 -177.1(9) . . . . ?
C20 C21 C28 C29 1.8(11) . . . . ?
C22 C21 C28 C29 179.4(9) . . . . ?
C20 C21 C28 I2 177.5(6) . . . . ?
C22 C21 C28 I2 -4.9(14) . . . . ?
C21 C28 C29 N2 -2.1(11) . . . . ?
I2 C28 C29 N2 -177.8(6) . . . . ?
C21 C28 C29 C30 179.4(10) . . . . ?
I2 C28 C29 C30 3.7(15) . . . . ?
N2 C29 C30 C35 46.3(13) . . . . ?
C28 C29 C30 C35 -135.4(11) . . . . ?
N2 C29 C30 C31 -135.4(10) . . . . ?
C28 C29 C30 C31 42.9(15) . . . . ?
C35 C30 C31 C32 -0.8(14) . . . . ?
C29 C30 C31 C32 -179.1(9) . . . . ?
C30 C31 C32 C33 -0.3(15) . . . . ?
C31 C32 C33 C34 0.4(16) . . . . ?
C32 C33 C34 C35 0.6(16) . . . . ?
C31 C30 C35 C34 1.8(14) . . . . ?
C29 C30 C35 C34 -179.9(9) . . . . ?
C33 C34 C35 C30 -1.7(15) . . . . ?
C41 C36 C37 C38 -1.0(17) . . . . ?
C36 C37 C38 C39 -1.0(16) . . . . ?
C37 C38 C39 C40 1.7(16) . . . . ?
C38 C39 C40 C41 -0.4(15) . . . . ?
C39 C40 C41 C36 -1.6(14) . . . . ?
C39 C40 C41 C42 179.4(9) . . . . ?
C37 C36 C41 C40 2.3(15) . . . . ?
C37 C36 C41 C42 -178.7(9) . . . . ?
C40 C41 C42 N3 118.5(11) . . . . ?
C36 C41 C42 N3 -60.4(13) . . . . ?
C40 C41 C42 C43 -67.9(14) . . . . ?
C36 C41 C42 C43 113.1(12) . . . . ?
N3 C42 C43 C44 1.6(10) . . . . ?
C41 C42 C43 C44 -172.8(9) . . . . ?
N3 C42 C43 I3 -177.8(6) . . . . ?
C41 C42 C43 I3 7.8(14) . . . . ?
C42 C43 C44 C51 -0.5(10) . . . . ?
I3 C43 C44 C51 178.8(7) . . . . ?
C42 C43 C44 C45 -178.7(9) . . . . ?
I3 C43 C44 C45 0.6(14) . . . . ?
C51 C44 C45 C50 -53.2(14) . . . . ?
C43 C44 C45 C50 124.6(10) . . . . ?
C51 C44 C45 C46 130.2(10) . . . . ?
C43 C44 C45 C46 -52.1(13) . . . . ?
C50 C45 C46 C47 0.4(14) . . . . ?
C44 C45 C46 C47 177.2(9) . . . . ?
C45 C46 C47 C48 1.3(15) . . . . ?
C46 C47 C48 C49 -3.2(15) . . . . ?
C47 C48 C49 C50 3.4(15) . . . . ?
C46 C45 C50 C49 -0.2(14) . . . . ?
C44 C45 C50 C49 -176.9(9) . . . . ?
C48 C49 C50 C45 -1.7(15) . . . . ?
C43 C44 C51 N3 -0.8(10) . . . . ?
C45 C44 C51 N3 177.4(9) . . . . ?
C43 C44 C51 C52 -174.5(10) . . . . ?
C45 C44 C51 C52 3.7(18) . . . . ?
N3 C51 C52 O3 -13.1(12) . . . . ?
C44 C51 C52 O3 160.3(10) . . . . ?
N3 C51 C52 C53 164.8(9) . . . . ?
C44 C51 C52 C53 -21.8(17) . . . . ?
O3 C52 C53 C54 -8.1(14) . . . . ?
C51 C52 C53 C54 174.2(9) . . . . ?
C52 C53 C54 O4 -3.4(13) . . . . ?
C52 C53 C54 C55 179.4(8) . . . . ?
O4 C54 C55 N4 -13.8(12) . . . . ?
C53 C54 C55 N4 163.5(9) . . . . ?
O4 C54 C55 C56 167.6(9) . . . . ?
C53 C54 C55 C56 -15.1(15) . . . . ?
N4 C55 C56 C63 -0.6(10) . . . . ?
C54 C55 C56 C63 178.2(9) . . . . ?
N4 C55 C56 C57 175.9(9) . . . . ?
C54 C55 C56 C57 -5.3(16) . . . . ?
C55 C56 C57 C58 -60.6(14) . . . . ?
C63 C56 C57 C58 115.1(11) . . . . ?
C55 C56 C57 C62 118.6(11) . . . . ?
C63 C56 C57 C62 -65.7(13) . . . . ?
C62 C57 C58 C59 -2.2(14) . . . . ?
C56 C57 C58 C59 177.1(9) . . . . ?
C57 C58 C59 C60 1.2(15) . . . . ?
C58 C59 C60 C61 0.1(15) . . . . ?
C59 C60 C61 C62 -0.3(16) . . . . ?
C60 C61 C62 C57 -0.8(16) . . . . ?
C58 C57 C62 C61 2.0(14) . . . . ?
C56 C57 C62 C61 -177.3(9) . . . . ?
C55 C56 C63 C64 0.1(11) . . . . ?
C57 C56 C63 C64 -176.4(9) . . . . ?
C55 C56 C63 I4 -175.9(6) . . . . ?
C57 C56 C63 I4 7.6(14) . . . . ?
C56 C63 C64 N4 0.4(10) . . . . ?
I4 C63 C64 N4 176.2(6) . . . . ?
C56 C63 C64 C65 -177.7(9) . . . . ?
I4 C63 C64 C65 -1.8(14) . . . . ?
N4 C64 C65 C66 139.8(9) . . . . ?
C63 C64 C65 C66 -42.5(15) . . . . ?
N4 C64 C65 C70 -39.4(13) . . . . ?
C63 C64 C65 C70 138.4(10) . . . . ?
C70 C65 C66 C67 -1.7(14) . . . . ?
C64 C65 C66 C67 179.2(9) . . . . ?
C65 C66 C67 C68 0.7(16) . . . . ?
C66 C67 C68 C69 1.2(16) . . . . ?
C67 C68 C69 C70 -2.0(16) . . . . ?
C68 C69 C70 C65 1.0(15) . . . . ?
C66 C65 C70 C69 0.9(14) . . . . ?
C64 C65 C70 C69 -180.0(9) . . . . ?
N6 C71 C72 C73 -3.8(16) . . . . ?
C71 C72 C73 C74 1.1(16) . . . . ?
C72 C73 C74 C75 1.7(16) . . . . ?
C73 C74 C75 N6 -2.0(18) . . . . ?
N7 C76 C77 C78 0.5(15) . . . . ?
C76 C77 C78 C79 1.9(15) . . . . ?
C77 C78 C79 C80 -2.1(15) . . . . ?
C78 C79 C80 N7 -0.1(16) . . . . ?
N8 C81 C82 C83 -2.8(16) . . . . ?
C81 C82 C83 C84 1.5(15) . . . . ?
C82 C83 C84 C85 0.1(16) . . . . ?
C83 C84 C85 N8 -0.6(17) . . . . ?
N5 C86 C87 C88 -3.9(16) . . . . ?
C86 C87 C88 C89 3.4(16) . . . . ?
C87 C88 C89 C90 -2.0(15) . . . . ?
C88 C89 C90 N5 1.0(15) . . . . ?
C18 C17 O1 B1 -0.9(14) . . . . ?
C16 C17 O1 B1 -176.3(8) . . . . ?
C18 C19 O2 B1 -10.8(13) . . . . ?
C20 C19 O2 B1 168.3(8) . . . . ?
C53 C52 O3 B2 3.5(14) . . . . ?
C51 C52 O3 B2 -178.5(8) . . . . ?
C53 C54 O4 B2 18.9(12) . . . . ?
C55 C54 O4 B2 -163.6(8) . . . . ?
C8 C7 N1 C16 2.5(10) . . . . ?
C6 C7 N1 C16 -172.7(8) . . . . ?
C9 C16 N1 C7 -2.1(11) . . . . ?
C17 C16 N1 C7 172.0(8) . . . . ?
C28 C29 N2 C20 1.6(10) . . . . ?
C30 C29 N2 C20 -179.7(8) . . . . ?
C21 C20 N2 C29 -0.5(10) . . . . ?
C19 C20 N2 C29 179.3(8) . . . . ?
C43 C42 N3 C51 -2.0(10) . . . . ?
C41 C42 N3 C51 172.9(8) . . . . ?
C44 C51 N3 C42 1.8(11) . . . . ?
C52 C51 N3 C42 176.8(8) . . . . ?
C63 C64 N4 C55 -0.7(10) . . . . ?
C65 C64 N4 C55 177.5(8) . . . . ?
C56 C55 N4 C64 0.9(10) . . . . ?
C54 C55 N4 C64 -178.0(8) . . . . ?
C17 O1 B1 F1 -123.2(9) . . . . ?
C17 O1 B1 F2 116.0(9) . . . . ?
C17 O1 B1 O2 -3.1(12) . . . . ?
C19 O2 B1 F1 128.9(9) . . . . ?
C19 O2 B1 F2 -110.7(9) . . . . ?
C19 O2 B1 O1 8.9(12) . . . . ?
C52 O3 B2 F4 130.1(9) . . . . ?
C52 O3 B2 F3 -108.7(10) . . . . ?
C52 O3 B2 O4 10.4(13) . . . . ?
C54 O4 B2 F4 -142.5(8) . . . . ?
C54 O4 B2 F3 98.3(9) . . . . ?
C54 O4 B2 O3 -21.7(12) . . . . ?
C89 C90 N5 C86 -1.4(15) . . . . ?
C87 C86 N5 C90 2.8(15) . . . . ?
C74 C75 N6 C71 -0.6(16) . . . . ?
C72 C71 N6 C75 3.5(14) . . . . ?
C77 C76 N7 C80 -2.6(15) . . . . ?
C79 C80 N7 C76 2.4(15) . . . . ?
C82 C81 N8 C85 2.4(15) . . . . ?
C84 C85 N8 C81 -0.6(15) . . . . ?

_refine_diff_density_max         0.925
_refine_diff_density_min         -2.801
_refine_diff_density_rms         0.172

####################################################################### 
# 
# 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_ydkr_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1908874'
loop_
_audit_author_name
_audit_author_address
'Nobuhiro Yasuda'
;Japan Synchrotron Radiation Research Institute
Japan
;
_audit_update_record             
;
2019-04-09 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C35 H25 B F2 N2 O2), C16 H36 N, 2(C H2 Cl2), Cl'
_chemical_formula_sum            'C88 H90 B2 Cl5 F4 N5 O4'
_chemical_formula_weight         1556.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0045 0.0022 '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 0.0023 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0232 0.0138 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0085 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0146 0.0082 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1814 0.2075 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3755(4)
_cell_length_b                   14.9439(5)
_cell_length_c                   21.2804(7)
_cell_angle_alpha                74.334(2)
_cell_angle_beta                 78.710(2)
_cell_angle_gamma                78.821(2)
_cell_volume                     3971.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    42693
_cell_measurement_theta_min      1.148
_cell_measurement_theta_max      29.256

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.348
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.81128
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_measurement_device_type  'DECTRIS EIGER X 1M'
_diffrn_measurement_method       'Shutterless ω scans'
_diffrn_detector_area_resol_mean 13.33
_diffrn_reflns_number            42693
_diffrn_reflns_av_unetI/netI     0.1013
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.148
_diffrn_reflns_theta_max         29.256
_diffrn_reflns_theta_full        29.128
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14488
_reflns_number_gt                10546
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Rapid Auto(Rigaku)'
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.112(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14488
_refine_ls_number_parameters     988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.1293
_refine_ls_wR_factor_ref         0.3973
_refine_ls_wR_factor_gt          0.3632
_refine_ls_goodness_of_fit_ref   1.491
_refine_ls_restrained_S_all      1.491
_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 0.5623(4) 0.7181(4) -0.3587(2) 0.0567(14) Uani 1 1 d . . . . .
H1 H 0.5113 0.6909 -0.3252 0.068 Uiso 1 1 calc R U . . .
C2 C 0.5725(4) 0.7052(4) -0.4214(2) 0.0631(15) Uani 1 1 d . . . . .
H2 H 0.5278 0.6706 -0.4316 0.076 Uiso 1 1 calc R U . . .
C3 C 0.6503(5) 0.7443(4) -0.4705(2) 0.0610(15) Uani 1 1 d . . . . .
H3 H 0.6606 0.7336 -0.5135 0.073 Uiso 1 1 calc R U . . .
C4 C 0.7113(4) 0.7981(4) -0.4557(2) 0.0610(15) Uani 1 1 d . . . . .
H4 H 0.7621 0.8262 -0.4891 0.073 Uiso 1 1 calc R U . . .
C5 C 0.6993(4) 0.8112(4) -0.3944(2) 0.0559(13) Uani 1 1 d . . . . .
H5 H 0.7416 0.8490 -0.3853 0.067 Uiso 1 1 calc R U . . .
C6 C 0.6261(4) 0.7707(4) -0.3437(2) 0.0483(12) Uani 1 1 d . . . . .
C7 C 0.6169(3) 0.7858(3) -0.2779(2) 0.0414(11) Uani 1 1 d . . . . .
C8 C 0.6896(4) 0.8135(3) -0.2517(2) 0.0444(11) Uani 1 1 d . . . . .
H8 H 0.7559 0.8263 -0.2742 0.053 Uiso 1 1 calc R U . . .
C9 C 0.6490(3) 0.8199(3) -0.1860(2) 0.0404(10) Uani 1 1 d . . . . .
C10 C 0.7032(3) 0.8512(3) -0.1451(2) 0.0419(11) Uani 1 1 d . . . . .
C11 C 0.8109(4) 0.8266(3) -0.1499(2) 0.0458(11) Uani 1 1 d . . . . .
H11 H 0.8457 0.7871 -0.1781 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8677(4) 0.8583(3) -0.1148(2) 0.0510(12) Uani 1 1 d . . . . .
H12 H 0.9404 0.8407 -0.1193 0.061 Uiso 1 1 calc R U . . .
C13 C 0.8188(4) 0.9155(4) -0.0733(3) 0.0543(13) Uani 1 1 d . . . . .
H13 H 0.8573 0.9362 -0.0483 0.065 Uiso 1 1 calc R U . . .
C14 C 0.7130(4) 0.9423(3) -0.0684(2) 0.0493(12) Uani 1 1 d . . . . .
H14 H 0.6794 0.9830 -0.0408 0.059 Uiso 1 1 calc R U . . .
C15 C 0.6558(4) 0.9109(3) -0.1030(2) 0.0448(11) Uani 1 1 d . . . . .
H15 H 0.5833 0.9297 -0.0984 0.054 Uiso 1 1 calc R U . . .
C16 C 0.5493(3) 0.7943(3) -0.1740(2) 0.0381(10) Uani 1 1 d . . . . .
C17 C 0.4739(3) 0.7841(3) -0.11594(19) 0.0364(10) Uani 1 1 d . . . . .
C18 C 0.3728(3) 0.7740(3) -0.1156(2) 0.0423(11) Uani 1 1 d . . . . .
H18 H 0.3479 0.7823 -0.1559 0.051 Uiso 1 1 calc R U . . .
C19 C 0.3084(3) 0.7518(3) -0.0558(2) 0.0378(10) Uani 1 1 d . . . . .
C20 C 0.2079(3) 0.7262(3) -0.0497(2) 0.0384(10) Uani 1 1 d . . . . .
C21 C 0.1268(3) 0.7171(3) 0.0036(2) 0.0378(10) Uani 1 1 d . . . . .
C22 C 0.1143(3) 0.7402(3) 0.0686(2) 0.0390(10) Uani 1 1 d . . . . .
C23 C 0.1496(3) 0.8176(3) 0.0767(2) 0.0410(11) Uani 1 1 d . . . . .
H23 H 0.1846 0.8572 0.0397 0.049 Uiso 1 1 calc R U . . .
C24 C 0.1345(3) 0.8372(4) 0.1371(2) 0.0454(11) Uani 1 1 d . . . . .
H24 H 0.1621 0.8886 0.1419 0.054 Uiso 1 1 calc R U . . .
C25 C 0.0793(4) 0.7830(4) 0.1922(2) 0.0464(11) Uani 1 1 d . . . . .
H25 H 0.0681 0.7977 0.2340 0.056 Uiso 1 1 calc R U . . .
C26 C 0.0412(3) 0.7072(4) 0.1845(2) 0.0460(11) Uani 1 1 d . . . . .
H26 H 0.0028 0.6702 0.2213 0.055 Uiso 1 1 calc R U . . .
C27 C 0.0583(3) 0.6847(3) 0.1239(2) 0.0422(11) Uani 1 1 d . . . . .
H27 H 0.0325 0.6322 0.1195 0.051 Uiso 1 1 calc R U . . .
C28 C 0.0518(3) 0.6819(3) -0.0164(2) 0.0454(11) Uani 1 1 d . . . . .
H28 H -0.0116 0.6669 0.0100 0.055 Uiso 1 1 calc R U . . .
C29 C 0.0841(3) 0.6722(3) -0.0805(2) 0.0414(11) Uani 1 1 d . . . . .
C30 C 0.0314(4) 0.6393(3) -0.1228(2) 0.0467(12) Uani 1 1 d . . . . .
C31 C -0.0479(4) 0.5860(4) -0.0929(3) 0.0525(13) Uani 1 1 d . . . . .
H31 H -0.0640 0.5689 -0.0462 0.063 Uiso 1 1 calc R U . . .
C32 C -0.1031(4) 0.5579(4) -0.1309(3) 0.0593(14) Uani 1 1 d . . . . .
H32 H -0.1570 0.5218 -0.1105 0.071 Uiso 1 1 calc R U . . .
C33 C -0.0789(4) 0.5828(4) -0.1995(3) 0.0677(16) Uani 1 1 d . . . . .
H33 H -0.1168 0.5639 -0.2258 0.081 Uiso 1 1 calc R U . . .
C34 C -0.0003(4) 0.6349(5) -0.2293(3) 0.0711(18) Uani 1 1 d . . . . .
H34 H 0.0171 0.6508 -0.2760 0.085 Uiso 1 1 calc R U . . .
C35 C 0.0527(4) 0.6636(4) -0.1907(3) 0.0557(13) Uani 1 1 d . . . . .
H35 H 0.1053 0.7012 -0.2114 0.067 Uiso 1 1 calc R U . . .
C36 C 0.2868(4) 0.4770(4) 0.8825(2) 0.0498(12) Uani 1 1 d . . . . .
H36 H 0.2955 0.5339 0.8500 0.060 Uiso 1 1 calc R U . . .
C37 C 0.3077(4) 0.4673(3) 0.9460(2) 0.0534(13) Uani 1 1 d . . . . .
H37 H 0.3322 0.5165 0.9563 0.064 Uiso 1 1 calc R U . . .
C38 C 0.2924(4) 0.3845(4) 0.9943(2) 0.0540(13) Uani 1 1 d . . . . .
H38 H 0.3044 0.3779 1.0380 0.065 Uiso 1 1 calc R U . . .
C39 C 0.2602(4) 0.3132(4) 0.9786(2) 0.0529(13) Uani 1 1 d . . . . .
H39 H 0.2516 0.2562 1.0110 0.064 Uiso 1 1 calc R U . . .
C40 C 0.2401(4) 0.3237(4) 0.9160(2) 0.0520(13) Uani 1 1 d . . . . .
H40 H 0.2161 0.2738 0.9064 0.062 Uiso 1 1 calc R U . . .
N1 N 0.5342(3) 0.7747(3) -0.23095(16) 0.0433(9) Uani 1 1 d . . . . .
H1A H 0.4776 0.7571 -0.2358 0.052 Uiso 1 1 calc R U . . .
N2 N 0.1783(3) 0.7011(3) -0.10002(18) 0.0413(9) Uani 1 1 d . . . . .
H2A H 0.2151 0.7033 -0.1394 0.050 Uiso 1 1 calc R U . . .
N3 N 0.2412(3) 0.4886(2) 0.74916(16) 0.0383(9) Uani 1 1 d . . . . .
H3A H 0.2568 0.5418 0.7520 0.046 Uiso 1 1 calc R U . . .
N4 N 0.3057(3) 0.8160(3) 0.59702(17) 0.0405(9) Uani 1 1 d . . . . .
H4A H 0.3105 0.7813 0.6373 0.049 Uiso 1 1 calc R U . . .
N5 N 0.3915(3) 0.6292(3) 0.24640(17) 0.0416(9) Uani 1 1 d . . . . .
O1 O 0.5064(2) 0.7802(2) -0.06051(13) 0.0397(7) Uani 1 1 d . . . . .
O2 O 0.3378(2) 0.7487(2) -0.00032(13) 0.0409(8) Uani 1 1 d . . . . .
O3 O 0.2313(2) 0.5088(2) 0.57789(13) 0.0392(7) Uani 1 1 d . . . . .
O4 O 0.2591(2) 0.6624(2) 0.50672(13) 0.0397(7) Uani 1 1 d . . . . .
B1 B 0.4287(4) 0.7927(4) -0.0011(2) 0.0424(12) Uani 1 1 d . . . . .
B2 B 0.2146(4) 0.5748(4) 0.5126(2) 0.0413(12) Uani 1 1 d . . . . .
F1 F 0.3982(2) 0.88730(19) -0.00655(13) 0.0520(7) Uani 1 1 d . . . . .
F2 F 0.47200(19) 0.74876(19) 0.05369(11) 0.0479(7) Uani 1 1 d . . . . .
F3 F 0.1104(2) 0.59917(19) 0.51123(12) 0.0499(7) Uani 1 1 d . . . . .
F4 F 0.2645(2) 0.53456(18) 0.46368(11) 0.0477(7) Uani 1 1 d . . . . .
Cl1 Cl 0.32633(9) 0.68516(8) -0.24586(5) 0.0426(4) Uani 1 1 d . . . . .
Cl2 Cl 1.0296(2) 1.1486(3) 0.42781(18) 0.1706(14) Uani 1 1 d . . . . .
Cl3 Cl 0.9575(2) 1.0970(3) 0.32357(17) 0.1771(15) Uani 1 1 d . . . . .
Cl4 Cl 0.8871(3) 1.0342(2) 0.19028(15) 0.1531(11) Uani 1 1 d . . . . .
Cl5 Cl 0.8279(4) 0.9740(4) 0.08882(16) 0.227(2) Uani 1 1 d . . . . .
C41 C 0.2536(3) 0.4049(3) 0.8658(2) 0.0370(10) Uani 1 1 d . . . . .
C42 C 0.2354(3) 0.4117(3) 0.7994(2) 0.0366(10) Uani 1 1 d . . . . .
C43 C 0.2106(3) 0.3421(3) 0.7746(2) 0.0398(10) Uani 1 1 d . . . . .
H43 H 0.2026 0.2800 0.7992 0.048 Uiso 1 1 calc R U . . .
C44 C 0.1995(3) 0.3786(3) 0.7080(2) 0.0392(10) Uani 1 1 d . . . . .
C45 C 0.1699(3) 0.3263(3) 0.6674(2) 0.0364(10) Uani 1 1 d . . . . .
C46 C 0.2072(4) 0.2299(3) 0.6779(2) 0.0477(12) Uani 1 1 d . . . . .
H46 H 0.2545 0.2020 0.7082 0.057 Uiso 1 1 calc R U . . .
C47 C 0.1763(4) 0.1747(4) 0.6447(2) 0.0513(12) Uani 1 1 d . . . . .
H47 H 0.2026 0.1096 0.6524 0.062 Uiso 1 1 calc R U . . .
C48 C 0.1071(3) 0.2138(4) 0.6004(2) 0.0474(12) Uani 1 1 d . . . . .
H48 H 0.0858 0.1758 0.5776 0.057 Uiso 1 1 calc R U . . .
C49 C 0.0694(4) 0.3093(4) 0.5896(2) 0.0465(11) Uani 1 1 d . . . . .
H49 H 0.0219 0.3370 0.5594 0.056 Uiso 1 1 calc R U . . .
C50 C 0.1011(3) 0.3638(3) 0.6228(2) 0.0402(10) Uani 1 1 d . . . . .
H50 H 0.0749 0.4290 0.6148 0.048 Uiso 1 1 calc R U . . .
C51 C 0.2193(3) 0.4730(3) 0.6919(2) 0.0379(10) Uani 1 1 d . . . . .
C52 C 0.2278(3) 0.5411(3) 0.6301(2) 0.0368(10) Uani 1 1 d . . . . .
C53 C 0.2338(3) 0.6351(3) 0.6233(2) 0.0397(10) Uani 1 1 d . . . . .
H53 H 0.2232 0.6601 0.6611 0.048 Uiso 1 1 calc R U . . .
C54 C 0.2558(3) 0.6924(3) 0.56009(19) 0.0349(10) Uani 1 1 d . . . . .
C55 C 0.2757(3) 0.7873(3) 0.5479(2) 0.0421(11) Uani 1 1 d . . . . .
C56 C 0.2772(3) 0.8617(3) 0.4909(2) 0.0386(10) Uani 1 1 d . . . . .
C57 C 0.2472(3) 0.8727(3) 0.4255(2) 0.0392(10) Uani 1 1 d . . . . .
C58 C 0.1724(3) 0.8272(3) 0.4153(2) 0.0386(10) Uani 1 1 d . . . . .
H58 H 0.1387 0.7856 0.4517 0.046 Uiso 1 1 calc R U . . .
C59 C 0.1458(4) 0.8414(3) 0.3530(2) 0.0427(11) Uani 1 1 d . . . . .
H59 H 0.0941 0.8098 0.3474 0.051 Uiso 1 1 calc R U . . .
C60 C 0.1946(4) 0.9018(3) 0.2985(2) 0.0471(12) Uani 1 1 d . . . . .
H60 H 0.1779 0.9103 0.2557 0.057 Uiso 1 1 calc R U . . .
C61 C 0.2679(4) 0.9491(3) 0.3081(2) 0.0443(11) Uani 1 1 d . . . . .
H61 H 0.2995 0.9926 0.2720 0.053 Uiso 1 1 calc R U . . .
C62 C 0.2952(4) 0.9330(3) 0.3707(2) 0.0407(10) Uani 1 1 d . . . . .
H62 H 0.3477 0.9638 0.3761 0.049 Uiso 1 1 calc R U . . .
C63 C 0.3089(3) 0.9342(3) 0.5088(2) 0.0432(11) Uani 1 1 d . . . . .
H63 H 0.3171 0.9945 0.4806 0.052 Uiso 1 1 calc R U . . .
C64 C 0.3266(3) 0.9043(3) 0.5744(2) 0.0390(10) Uani 1 1 d . . . . .
C65 C 0.3639(4) 0.9548(3) 0.6133(2) 0.0422(11) Uani 1 1 d . . . . .
C66 C 0.4172(3) 1.0316(3) 0.5803(2) 0.0428(11) Uani 1 1 d . . . . .
H66 H 0.4298 1.0489 0.5334 0.051 Uiso 1 1 calc R U . . .
C67 C 0.4509(4) 1.0811(4) 0.6159(2) 0.0487(12) Uani 1 1 d . . . . .
H67 H 0.4855 1.1333 0.5935 0.058 Uiso 1 1 calc R U . . .
C68 C 0.4345(4) 1.0555(4) 0.6840(3) 0.0522(13) Uani 1 1 d . . . . .
H68 H 0.4575 1.0901 0.7084 0.063 Uiso 1 1 calc R U . . .
C69 C 0.3848(4) 0.9796(4) 0.7165(2) 0.0519(13) Uani 1 1 d . . . . .
H69 H 0.3757 0.9608 0.7634 0.062 Uiso 1 1 calc R U . . .
C70 C 0.3484(4) 0.9311(3) 0.6817(2) 0.0480(12) Uani 1 1 d . . . . .
H70 H 0.3120 0.8804 0.7049 0.058 Uiso 1 1 calc R U . . .
C71 C 0.2831(3) 0.6173(3) 0.2802(2) 0.0440(11) Uani 1 1 d . . . . .
H71 H 0.2360 0.6435 0.2470 0.053 Uiso 1 1 calc R U . . .
H71A H 0.2640 0.6551 0.3136 0.053 Uiso 1 1 calc R U . . .
C72 C 0.2649(4) 0.5169(3) 0.3141(2) 0.0452(11) Uani 1 1 d . . . . .
H72 H 0.3070 0.4910 0.3502 0.054 Uiso 1 1 calc R U . . .
H72A H 0.2859 0.4771 0.2820 0.054 Uiso 1 1 calc R U . . .
C73 C 0.1509(4) 0.5164(3) 0.3421(2) 0.0461(11) Uani 1 1 d . . . . .
H73 H 0.1097 0.5401 0.3055 0.055 Uiso 1 1 calc R U . . .
H73A H 0.1296 0.5592 0.3722 0.055 Uiso 1 1 calc R U . . .
C74 C 0.1286(4) 0.4176(4) 0.3798(3) 0.0632(15) Uani 1 1 d . . . . .
H74 H 0.1509 0.3747 0.3504 0.095 Uiso 1 1 calc R U . . .
H74A H 0.0545 0.4196 0.3955 0.095 Uiso 1 1 calc R U . . .
H74B H 0.1663 0.3954 0.4176 0.095 Uiso 1 1 calc R U . . .
C75 C 0.4243(4) 0.5749(4) 0.1923(2) 0.0494(12) Uani 1 1 d . . . . .
H75 H 0.4883 0.5958 0.1649 0.059 Uiso 1 1 calc R U . . .
H75A H 0.4413 0.5074 0.2138 0.059 Uiso 1 1 calc R U . . .
C76 C 0.3466(4) 0.5845(4) 0.1471(2) 0.0490(12) Uani 1 1 d . . . . .
H76 H 0.3200 0.6518 0.1307 0.059 Uiso 1 1 calc R U . . .
H76A H 0.2878 0.5522 0.1720 0.059 Uiso 1 1 calc R U . . .
C77 C 0.3969(5) 0.5415(4) 0.0881(2) 0.0559(13) Uani 1 1 d . . . . .
H77 H 0.3456 0.5510 0.0582 0.067 Uiso 1 1 calc R U . . .
H77A H 0.4549 0.5750 0.0632 0.067 Uiso 1 1 calc R U . . .
C78 C 0.4358(5) 0.4395(4) 0.1087(3) 0.0730(17) Uani 1 1 d . . . . .
H78 H 0.4934 0.4303 0.1331 0.109 Uiso 1 1 calc R U . . .
H78A H 0.4593 0.4142 0.0695 0.109 Uiso 1 1 calc R U . . .
H78B H 0.3803 0.4067 0.1370 0.109 Uiso 1 1 calc R U . . .
C79 C 0.3928(4) 0.7325(3) 0.2156(2) 0.0462(11) Uani 1 1 d . . . . .
H79 H 0.3546 0.7680 0.2482 0.055 Uiso 1 1 calc R U . . .
H79A H 0.3547 0.7507 0.1775 0.055 Uiso 1 1 calc R U . . .
C80 C 0.4984(4) 0.7634(3) 0.1919(2) 0.0432(11) Uani 1 1 d . . . . .
H80 H 0.5391 0.7271 0.1604 0.052 Uiso 1 1 calc R U . . .
H80A H 0.5359 0.7507 0.2300 0.052 Uiso 1 1 calc R U . . .
C81 C 0.4869(4) 0.8681(3) 0.1585(2) 0.0462(11) Uani 1 1 d . . . . .
H81 H 0.4473 0.9041 0.1905 0.055 Uiso 1 1 calc R U . . .
H81A H 0.4478 0.8807 0.1213 0.055 Uiso 1 1 calc R U . . .
C82 C 0.5920(4) 0.9010(4) 0.1327(3) 0.0580(14) Uani 1 1 d . . . . .
H82 H 0.6314 0.8873 0.1693 0.087 Uiso 1 1 calc R U . . .
H82A H 0.5821 0.9688 0.1131 0.087 Uiso 1 1 calc R U . . .
H82B H 0.6297 0.8679 0.0992 0.087 Uiso 1 1 calc R U . . .
C83 C 0.4659(4) 0.5926(4) 0.2946(2) 0.0527(13) Uani 1 1 d . . . . .
H110 H 0.5362 0.5998 0.2704 0.063 Uiso 1 1 calc R U . . .
H111 H 0.4639 0.5245 0.3128 0.063 Uiso 1 1 calc R U . . .
C85 C 0.513(2) 0.659(2) 0.3997(14) 0.058(8) Uiso 0.207(12) 1 d . . P A 2
H98 H 0.5827 0.6744 0.3783 0.070 Uiso 0.207(12) 1 calc R U P A 2
H99 H 0.4761 0.7061 0.4245 0.070 Uiso 0.207(12) 1 calc R U P A 2
C86 C 0.5129(17) 0.5534(16) 0.4408(12) 0.044(7) Uiso 0.207(12) 1 d . . P A 2
H104 H 0.4446 0.5463 0.4668 0.067 Uiso 0.207(12) 1 calc R U P A 2
H105 H 0.5647 0.5369 0.4705 0.067 Uiso 0.207(12) 1 calc R U P A 2
H106 H 0.5292 0.5118 0.4105 0.067 Uiso 0.207(12) 1 calc R U P A 2
C87 C 0.4479(4) 0.6388(4) 0.3514(2) 0.0604(15) Uani 1 1 d . . . . .
H112 H 0.3807 0.6279 0.3793 0.072 Uiso 0.793(12) 1 calc R U P A 1
H113 H 0.4483 0.7074 0.3351 0.072 Uiso 0.793(12) 1 calc R U P A 1
H114 H 0.3938 0.6058 0.3826 0.072 Uiso 0.207(12) 1 calc R U P A 2
H115 H 0.4119 0.7021 0.3328 0.072 Uiso 0.207(12) 1 calc R U P A 2
C88 C 0.5381(5) 0.5923(5) 0.3912(3) 0.0443(19) Uani 0.793(12) 1 d . . P A 1
H102 H 0.5418 0.5231 0.4026 0.053 Uiso 0.793(12) 1 calc R U P A 1
H103 H 0.6042 0.6084 0.3640 0.053 Uiso 0.793(12) 1 calc R U P A 1
C89 C 0.5208(6) 0.6273(6) 0.4546(3) 0.064(2) Uani 0.793(12) 1 d . . P A 1
H107 H 0.5044 0.6960 0.4437 0.096 Uiso 0.793(12) 1 calc R U P A 1
H108 H 0.5836 0.6081 0.4751 0.096 Uiso 0.793(12) 1 calc R U P A 1
H109 H 0.4636 0.6002 0.4854 0.096 Uiso 0.793(12) 1 calc R U P A 1
C90 C 0.9768(8) 1.0623(8) 0.4051(5) 0.139(4) Uani 1 1 d . . . . .
H90 H 1.0244 1.0021 0.4122 0.167 Uiso 1 1 calc R U . . .
H90A H 0.9103 1.0518 0.4339 0.167 Uiso 1 1 calc R U . . .
C91 C 0.9097(9) 1.0315(7) 0.1141(5) 0.155(5) Uani 1 1 d . . . . .
H91 H 0.9815 1.0004 0.1044 0.186 Uiso 1 1 calc R U . . .
H91A H 0.9054 1.0970 0.0870 0.186 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.376(7) . ?
C1 C6 1.395(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.413(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.346(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.457(6) . ?
C7 N1 1.341(6) . ?
C7 C8 1.385(7) . ?
C8 C9 1.420(6) . ?
C8 H8 0.9500 . ?
C9 C16 1.415(6) . ?
C9 C10 1.448(7) . ?
C10 C11 1.407(6) . ?
C10 C15 1.411(7) . ?
C11 C12 1.381(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 N1 1.381(5) . ?
C16 C17 1.427(6) . ?
C17 O1 1.318(5) . ?
C17 C18 1.387(6) . ?
C18 C19 1.388(6) . ?
C18 H18 0.9500 . ?
C19 O2 1.302(5) . ?
C19 C20 1.441(6) . ?
C20 N2 1.371(5) . ?
C20 C21 1.405(6) . ?
C21 C28 1.399(6) . ?
C21 C22 1.486(6) . ?
C22 C23 1.393(6) . ?
C22 C27 1.415(6) . ?
C23 C24 1.363(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.385(6) . ?
C28 H28 0.9500 . ?
C29 N2 1.363(6) . ?
C29 C30 1.474(6) . ?
C30 C35 1.376(7) . ?
C30 C31 1.399(7) . ?
C31 C32 1.383(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(7) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.393(7) . ?
C36 C37 1.397(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.400(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.364(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.371(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(6) . ?
C40 H40 0.9500 . ?
N1 H1A 0.8800 . ?
N2 H2A 0.8800 . ?
N3 C42 1.345(5) . ?
N3 C51 1.395(5) . ?
N3 H3A 0.8800 . ?
N4 C64 1.342(6) . ?
N4 C55 1.382(5) . ?
N4 H4A 0.8800 . ?
N5 C83 1.493(6) . ?
N5 C79 1.507(6) . ?
N5 C71 1.508(5) . ?
N5 C75 1.531(6) . ?
O1 B1 1.500(6) . ?
O2 B1 1.484(6) . ?
O3 C52 1.316(5) . ?
O3 B2 1.500(6) . ?
O4 C54 1.320(5) . ?
O4 B2 1.507(6) . ?
B1 F2 1.354(6) . ?
B1 F1 1.373(6) . ?
B2 F4 1.341(6) . ?
B2 F3 1.374(6) . ?
Cl2 C90 1.794(11) . ?
Cl3 C90 1.728(10) . ?
Cl4 C91 1.601(11) . ?
Cl5 C91 1.751(10) . ?
C41 C42 1.453(6) . ?
C42 C43 1.402(6) . ?
C43 C44 1.401(6) . ?
C43 H43 0.9500 . ?
C44 C51 1.423(6) . ?
C44 C45 1.459(6) . ?
C45 C50 1.385(6) . ?
C45 C46 1.403(6) . ?
C46 C47 1.381(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.391(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.381(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.429(6) . ?
C52 C53 1.390(6) . ?
C53 C54 1.397(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.439(6) . ?
C55 C56 1.406(6) . ?
C56 C63 1.400(6) . ?
C56 C57 1.482(6) . ?
C57 C58 1.393(6) . ?
C57 C62 1.396(6) . ?
C58 C59 1.390(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.397(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.389(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.395(6) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.399(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.465(6) . ?
C65 C70 1.386(6) . ?
C65 C66 1.416(7) . ?
C66 C67 1.375(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.381(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.376(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.371(7) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.522(6) . ?
C71 H71 0.9900 . ?
C71 H71A 0.9900 . ?
C72 C73 1.525(6) . ?
C72 H72 0.9900 . ?
C72 H72A 0.9900 . ?
C73 C74 1.532(7) . ?
C73 H73 0.9900 . ?
C73 H73A 0.9900 . ?
C74 H74 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C75 C76 1.512(7) . ?
C75 H75 0.9900 . ?
C75 H75A 0.9900 . ?
C76 C77 1.543(7) . ?
C76 H76 0.9900 . ?
C76 H76A 0.9900 . ?
C77 C78 1.486(7) . ?
C77 H77 0.9900 . ?
C77 H77A 0.9900 . ?
C78 H78 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C79 C80 1.521(6) . ?
C79 H79 0.9900 . ?
C79 H79A 0.9900 . ?
C80 C81 1.525(6) . ?
C80 H80 0.9900 . ?
C80 H80A 0.9900 . ?
C81 C82 1.529(7) . ?
C81 H81 0.9900 . ?
C81 H81A 0.9900 . ?
C82 H82 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C83 C87 1.506(8) . ?
C83 H110 0.9900 . ?
C83 H111 0.9900 . ?
C85 C86 1.59(4) . ?
C85 C87 1.59(3) . ?
C85 H98 0.9900 . ?
C85 H99 0.9900 . ?
C86 H104 0.9800 . ?
C86 H105 0.9800 . ?
C86 H106 0.9800 . ?
C87 C88 1.554(8) . ?
C87 H112 0.9900 . ?
C87 H113 0.9900 . ?
C87 H114 0.9900 . ?
C87 H115 0.9900 . ?
C88 C89 1.537(9) . ?
C88 H102 0.9900 . ?
C88 H103 0.9900 . ?
C89 H107 0.9800 . ?
C89 H108 0.9800 . ?
C89 H109 0.9800 . ?
C90 H90 0.9900 . ?
C90 H90A 0.9900 . ?
C91 H91 0.9900 . ?
C91 H91A 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.9(5) . . ?
C2 C1 H1 119.5 . . ?
C6 C1 H1 119.5 . . ?
C1 C2 C3 119.0(6) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.4(5) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.7(6) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 118.2(5) . . ?
C1 C6 C7 122.1(4) . . ?
C5 C6 C7 119.7(5) . . ?
N1 C7 C8 107.3(4) . . ?
N1 C7 C6 125.1(4) . . ?
C8 C7 C6 127.6(4) . . ?
C7 C8 C9 109.1(4) . . ?
C7 C8 H8 125.5 . . ?
C9 C8 H8 125.5 . . ?
C16 C9 C8 105.3(4) . . ?
C16 C9 C10 131.1(4) . . ?
C8 C9 C10 123.6(4) . . ?
C11 C10 C15 116.5(4) . . ?
C11 C10 C9 119.2(4) . . ?
C15 C10 C9 124.2(4) . . ?
C12 C11 C10 122.0(5) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C13 C12 C11 120.1(5) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 119.3(5) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 121.1(5) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C10 121.1(4) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
N1 C16 C9 107.1(4) . . ?
N1 C16 C17 121.9(4) . . ?
C9 C16 C17 130.9(4) . . ?
O1 C17 C18 120.5(4) . . ?
O1 C17 C16 116.2(4) . . ?
C18 C17 C16 123.3(4) . . ?
C17 C18 C19 119.4(4) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
O2 C19 C18 121.3(4) . . ?
O2 C19 C20 115.3(4) . . ?
C18 C19 C20 123.4(4) . . ?
N2 C20 C21 107.6(4) . . ?
N2 C20 C19 121.5(4) . . ?
C21 C20 C19 130.8(4) . . ?
C28 C21 C20 105.8(4) . . ?
C28 C21 C22 123.5(4) . . ?
C20 C21 C22 130.7(4) . . ?
C23 C22 C27 118.5(4) . . ?
C23 C22 C21 122.9(4) . . ?
C27 C22 C21 118.5(4) . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 121.2(4) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 118.6(4) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C22 119.9(4) . . ?
C26 C27 H27 120.1 . . ?
C22 C27 H27 120.1 . . ?
C29 C28 C21 109.5(4) . . ?
C29 C28 H28 125.2 . . ?
C21 C28 H28 125.2 . . ?
N2 C29 C28 106.5(4) . . ?
N2 C29 C30 123.9(4) . . ?
C28 C29 C30 129.6(4) . . ?
C35 C30 C31 118.6(5) . . ?
C35 C30 C29 122.7(5) . . ?
C31 C30 C29 118.6(4) . . ?
C32 C31 C30 120.5(5) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.5(5) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 120.3(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.4(6) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C30 C35 C34 121.7(5) . . ?
C30 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C41 C36 C37 121.3(4) . . ?
C41 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C38 119.4(5) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C39 C38 C37 119.9(4) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.0(5) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C41 122.7(5) . . ?
C39 C40 H40 118.6 . . ?
C41 C40 H40 118.6 . . ?
C7 N1 C16 111.2(4) . . ?
C7 N1 H1A 124.4 . . ?
C16 N1 H1A 124.4 . . ?
C29 N2 C20 110.5(4) . . ?
C29 N2 H2A 124.8 . . ?
C20 N2 H2A 124.8 . . ?
C42 N3 C51 111.1(4) . . ?
C42 N3 H3A 124.5 . . ?
C51 N3 H3A 124.5 . . ?
C64 N4 C55 110.1(4) . . ?
C64 N4 H4A 125.0 . . ?
C55 N4 H4A 125.0 . . ?
C83 N5 C79 110.9(4) . . ?
C83 N5 C71 110.7(3) . . ?
C79 N5 C71 107.6(3) . . ?
C83 N5 C75 107.6(4) . . ?
C79 N5 C75 109.2(3) . . ?
C71 N5 C75 110.8(3) . . ?
C17 O1 B1 119.1(3) . . ?
C19 O2 B1 119.6(3) . . ?
C52 O3 B2 120.7(4) . . ?
C54 O4 B2 119.5(3) . . ?
F2 B1 F1 113.1(4) . . ?
F2 B1 O2 109.1(4) . . ?
F1 B1 O2 109.0(4) . . ?
F2 B1 O1 108.4(4) . . ?
F1 B1 O1 108.2(4) . . ?
O2 B1 O1 109.0(4) . . ?
F4 B2 F3 113.2(4) . . ?
F4 B2 O3 109.5(4) . . ?
F3 B2 O3 108.8(4) . . ?
F4 B2 O4 108.6(4) . . ?
F3 B2 O4 108.4(4) . . ?
O3 B2 O4 108.2(4) . . ?
C36 C41 C40 116.7(4) . . ?
C36 C41 C42 122.4(4) . . ?
C40 C41 C42 120.9(4) . . ?
N3 C42 C43 106.9(4) . . ?
N3 C42 C41 124.8(4) . . ?
C43 C42 C41 128.3(4) . . ?
C44 C43 C42 109.5(4) . . ?
C44 C43 H43 125.3 . . ?
C42 C43 H43 125.3 . . ?
C43 C44 C51 106.0(4) . . ?
C43 C44 C45 124.1(4) . . ?
C51 C44 C45 129.9(4) . . ?
C50 C45 C46 117.5(4) . . ?
C50 C45 C44 124.4(4) . . ?
C46 C45 C44 117.9(4) . . ?
C47 C46 C45 121.0(4) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C46 C47 C48 120.5(5) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C49 119.1(5) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C50 C49 C48 119.9(4) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C45 122.0(4) . . ?
C49 C50 H50 119.0 . . ?
C45 C50 H50 119.0 . . ?
N3 C51 C44 106.6(3) . . ?
N3 C51 C52 122.3(4) . . ?
C44 C51 C52 130.8(4) . . ?
O3 C52 C53 120.6(4) . . ?
O3 C52 C51 115.3(4) . . ?
C53 C52 C51 124.1(4) . . ?
C52 C53 C54 119.0(4) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 H53 120.5 . . ?
O4 C54 C53 121.5(4) . . ?
O4 C54 C55 115.1(4) . . ?
C53 C54 C55 123.4(4) . . ?
N4 C55 C56 108.4(4) . . ?
N4 C55 C54 119.5(4) . . ?
C56 C55 C54 132.0(4) . . ?
C63 C56 C55 105.0(4) . . ?
C63 C56 C57 122.9(4) . . ?
C55 C56 C57 132.0(4) . . ?
C58 C57 C62 117.5(4) . . ?
C58 C57 C56 123.8(4) . . ?
C62 C57 C56 118.6(4) . . ?
C59 C58 C57 121.5(4) . . ?
C59 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
C58 C59 C60 120.3(4) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C61 C60 C59 118.8(4) . . ?
C61 C60 H60 120.6 . . ?
C59 C60 H60 120.6 . . ?
C60 C61 C62 120.2(4) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C61 C62 C57 121.5(4) . . ?
C61 C62 H62 119.3 . . ?
C57 C62 H62 119.2 . . ?
C64 C63 C56 109.6(4) . . ?
C64 C63 H63 125.2 . . ?
C56 C63 H63 125.2 . . ?
N4 C64 C63 107.0(4) . . ?
N4 C64 C65 124.0(4) . . ?
C63 C64 C65 128.9(4) . . ?
C70 C65 C66 118.0(4) . . ?
C70 C65 C64 122.7(4) . . ?
C66 C65 C64 119.3(4) . . ?
C67 C66 C65 120.2(4) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C66 C67 C68 120.3(5) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C69 C68 C67 119.9(5) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C70 C69 C68 120.4(5) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C65 121.1(4) . . ?
C69 C70 H70 119.4 . . ?
C65 C70 H70 119.4 . . ?
N5 C71 C72 116.0(4) . . ?
N5 C71 H71 108.3 . . ?
C72 C71 H71 108.3 . . ?
N5 C71 H71A 108.3 . . ?
C72 C71 H71A 108.3 . . ?
H71 C71 H71A 107.4 . . ?
C71 C72 C73 109.4(4) . . ?
C71 C72 H72 109.8 . . ?
C73 C72 H72 109.8 . . ?
C71 C72 H72A 109.8 . . ?
C73 C72 H72A 109.8 . . ?
H72 C72 H72A 108.2 . . ?
C72 C73 C74 111.8(4) . . ?
C72 C73 H73 109.3 . . ?
C74 C73 H73 109.3 . . ?
C72 C73 H73A 109.3 . . ?
C74 C73 H73A 109.3 . . ?
H73 C73 H73A 107.9 . . ?
C73 C74 H74 109.5 . . ?
C73 C74 H74A 109.5 . . ?
H74 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C76 C75 N5 116.3(4) . . ?
C76 C75 H75 108.2 . . ?
N5 C75 H75 108.2 . . ?
C76 C75 H75A 108.2 . . ?
N5 C75 H75A 108.2 . . ?
H75 C75 H75A 107.4 . . ?
C75 C76 C77 110.3(4) . . ?
C75 C76 H76 109.6 . . ?
C77 C76 H76 109.6 . . ?
C75 C76 H76A 109.6 . . ?
C77 C76 H76A 109.6 . . ?
H76 C76 H76A 108.1 . . ?
C78 C77 C76 112.8(4) . . ?
C78 C77 H77 109.0 . . ?
C76 C77 H77 109.0 . . ?
C78 C77 H77A 109.0 . . ?
C76 C77 H77A 109.0 . . ?
H77 C77 H77A 107.8 . . ?
C77 C78 H78 109.5 . . ?
C77 C78 H78A 109.5 . . ?
H78 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N5 C79 C80 116.3(4) . . ?
N5 C79 H79 108.2 . . ?
C80 C79 H79 108.2 . . ?
N5 C79 H79A 108.2 . . ?
C80 C79 H79A 108.2 . . ?
H79 C79 H79A 107.4 . . ?
C79 C80 C81 110.0(4) . . ?
C79 C80 H80 109.7 . . ?
C81 C80 H80 109.7 . . ?
C79 C80 H80A 109.7 . . ?
C81 C80 H80A 109.7 . . ?
H80 C80 H80A 108.2 . . ?
C80 C81 C82 111.3(4) . . ?
C80 C81 H81 109.4 . . ?
C82 C81 H81 109.4 . . ?
C80 C81 H81A 109.4 . . ?
C82 C81 H81A 109.4 . . ?
H81 C81 H81A 108.0 . . ?
C81 C82 H82 109.5 . . ?
C81 C82 H82A 109.5 . . ?
H82 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N5 C83 C87 115.8(4) . . ?
N5 C83 H110 108.3 . . ?
C87 C83 H110 108.3 . . ?
N5 C83 H111 108.3 . . ?
C87 C83 H111 108.3 . . ?
H110 C83 H111 107.4 . . ?
C86 C85 C87 88.3(17) . . ?
C86 C85 H98 113.9 . . ?
C87 C85 H98 113.9 . . ?
C86 C85 H99 113.9 . . ?
C87 C85 H99 113.9 . . ?
H98 C85 H99 111.1 . . ?
C85 C86 H104 109.5 . . ?
C85 C86 H105 109.5 . . ?
H104 C86 H105 109.5 . . ?
C85 C86 H106 109.5 . . ?
H104 C86 H106 109.5 . . ?
H105 C86 H106 109.5 . . ?
C83 C87 C88 105.4(5) . . ?
C83 C87 C85 138.4(12) . . ?
C83 C87 H112 110.7 . . ?
C88 C87 H112 110.7 . . ?
C83 C87 H113 110.7 . . ?
C88 C87 H113 110.7 . . ?
H112 C87 H113 108.8 . . ?
C83 C87 H114 102.5 . . ?
C85 C87 H114 102.5 . . ?
C83 C87 H115 102.5 . . ?
C85 C87 H115 102.5 . . ?
H114 C87 H115 104.9 . . ?
C89 C88 C87 109.6(5) . . ?
C89 C88 H102 109.8 . . ?
C87 C88 H102 109.8 . . ?
C89 C88 H103 109.8 . . ?
C87 C88 H103 109.8 . . ?
H102 C88 H103 108.2 . . ?
C88 C89 H107 109.5 . . ?
C88 C89 H108 109.5 . . ?
H107 C89 H108 109.5 . . ?
C88 C89 H109 109.5 . . ?
H107 C89 H109 109.5 . . ?
H108 C89 H109 109.5 . . ?
Cl3 C90 Cl2 111.7(7) . . ?
Cl3 C90 H90 109.3 . . ?
Cl2 C90 H90 109.3 . . ?
Cl3 C90 H90A 109.3 . . ?
Cl2 C90 H90A 109.3 . . ?
H90 C90 H90A 107.9 . . ?
Cl4 C91 Cl5 116.1(7) . . ?
Cl4 C91 H91 108.3 . . ?
Cl5 C91 H91 108.3 . . ?
Cl4 C91 H91A 108.3 . . ?
Cl5 C91 H91A 108.3 . . ?
H91 C91 H91A 107.4 . . ?

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
C6 C1 C2 C3 1.5(8) . . . . ?
C1 C2 C3 C4 -3.0(8) . . . . ?
C2 C3 C4 C5 2.1(8) . . . . ?
C3 C4 C5 C6 0.5(8) . . . . ?
C2 C1 C6 C5 1.1(7) . . . . ?
C2 C1 C6 C7 179.8(5) . . . . ?
C4 C5 C6 C1 -2.1(8) . . . . ?
C4 C5 C6 C7 179.1(5) . . . . ?
C1 C6 C7 N1 -18.6(7) . . . . ?
C5 C6 C7 N1 160.1(5) . . . . ?
C1 C6 C7 C8 161.3(5) . . . . ?
C5 C6 C7 C8 -20.0(7) . . . . ?
N1 C7 C8 C9 -0.2(5) . . . . ?
C6 C7 C8 C9 179.8(4) . . . . ?
C7 C8 C9 C16 0.3(5) . . . . ?
C7 C8 C9 C10 -177.2(4) . . . . ?
C16 C9 C10 C11 146.9(5) . . . . ?
C8 C9 C10 C11 -36.4(6) . . . . ?
C16 C9 C10 C15 -37.4(7) . . . . ?
C8 C9 C10 C15 139.3(5) . . . . ?
C15 C10 C11 C12 0.6(7) . . . . ?
C9 C10 C11 C12 176.6(4) . . . . ?
C10 C11 C12 C13 0.3(7) . . . . ?
C11 C12 C13 C14 -1.5(7) . . . . ?
C12 C13 C14 C15 1.7(7) . . . . ?
C13 C14 C15 C10 -0.7(7) . . . . ?
C11 C10 C15 C14 -0.4(7) . . . . ?
C9 C10 C15 C14 -176.2(4) . . . . ?
C8 C9 C16 N1 -0.2(5) . . . . ?
C10 C9 C16 N1 176.9(4) . . . . ?
C8 C9 C16 C17 177.1(5) . . . . ?
C10 C9 C16 C17 -5.7(8) . . . . ?
N1 C16 C17 O1 162.5(4) . . . . ?
C9 C16 C17 O1 -14.5(7) . . . . ?
N1 C16 C17 C18 -14.4(7) . . . . ?
C9 C16 C17 C18 168.6(5) . . . . ?
O1 C17 C18 C19 -5.5(7) . . . . ?
C16 C17 C18 C19 171.3(4) . . . . ?
C17 C18 C19 O2 6.5(7) . . . . ?
C17 C18 C19 C20 -170.4(4) . . . . ?
O2 C19 C20 N2 -161.8(4) . . . . ?
C18 C19 C20 N2 15.3(7) . . . . ?
O2 C19 C20 C21 15.0(7) . . . . ?
C18 C19 C20 C21 -167.9(5) . . . . ?
N2 C20 C21 C28 2.7(5) . . . . ?
C19 C20 C21 C28 -174.4(5) . . . . ?
N2 C20 C21 C22 -175.8(4) . . . . ?
C19 C20 C21 C22 7.0(8) . . . . ?
C28 C21 C22 C23 -142.0(5) . . . . ?
C20 C21 C22 C23 36.3(7) . . . . ?
C28 C21 C22 C27 33.8(6) . . . . ?
C20 C21 C22 C27 -147.9(5) . . . . ?
C27 C22 C23 C24 2.8(6) . . . . ?
C21 C22 C23 C24 178.6(4) . . . . ?
C22 C23 C24 C25 -2.9(7) . . . . ?
C23 C24 C25 C26 1.1(7) . . . . ?
C24 C25 C26 C27 0.8(7) . . . . ?
C25 C26 C27 C22 -0.8(7) . . . . ?
C23 C22 C27 C26 -1.0(6) . . . . ?
C21 C22 C27 C26 -177.0(4) . . . . ?
C20 C21 C28 C29 -1.7(5) . . . . ?
C22 C21 C28 C29 176.9(4) . . . . ?
C21 C28 C29 N2 0.1(5) . . . . ?
C21 C28 C29 C30 -179.1(4) . . . . ?
N2 C29 C30 C35 -23.0(7) . . . . ?
C28 C29 C30 C35 156.1(5) . . . . ?
N2 C29 C30 C31 161.1(4) . . . . ?
C28 C29 C30 C31 -19.8(8) . . . . ?
C35 C30 C31 C32 0.5(7) . . . . ?
C29 C30 C31 C32 176.5(4) . . . . ?
C30 C31 C32 C33 0.2(8) . . . . ?
C31 C32 C33 C34 0.3(9) . . . . ?
C32 C33 C34 C35 -1.4(9) . . . . ?
C31 C30 C35 C34 -1.6(8) . . . . ?
C29 C30 C35 C34 -177.5(5) . . . . ?
C33 C34 C35 C30 2.1(9) . . . . ?
C41 C36 C37 C38 -1.7(8) . . . . ?
C36 C37 C38 C39 1.9(8) . . . . ?
C37 C38 C39 C40 -1.8(8) . . . . ?
C38 C39 C40 C41 1.5(8) . . . . ?
C8 C7 N1 C16 0.1(5) . . . . ?
C6 C7 N1 C16 -180.0(4) . . . . ?
C9 C16 N1 C7 0.1(5) . . . . ?
C17 C16 N1 C7 -177.5(4) . . . . ?
C28 C29 N2 C20 1.7(5) . . . . ?
C30 C29 N2 C20 -179.1(4) . . . . ?
C21 C20 N2 C29 -2.8(5) . . . . ?
C19 C20 N2 C29 174.7(4) . . . . ?
C18 C17 O1 B1 -17.5(6) . . . . ?
C16 C17 O1 B1 165.5(4) . . . . ?
C18 C19 O2 B1 16.0(6) . . . . ?
C20 C19 O2 B1 -166.9(4) . . . . ?
C19 O2 B1 F2 -153.4(4) . . . . ?
C19 O2 B1 F1 82.6(5) . . . . ?
C19 O2 B1 O1 -35.2(6) . . . . ?
C17 O1 B1 F2 154.6(4) . . . . ?
C17 O1 B1 F1 -82.5(5) . . . . ?
C17 O1 B1 O2 35.9(6) . . . . ?
C52 O3 B2 F4 152.6(4) . . . . ?
C52 O3 B2 F3 -83.1(5) . . . . ?
C52 O3 B2 O4 34.4(5) . . . . ?
C54 O4 B2 F4 -152.4(4) . . . . ?
C54 O4 B2 F3 84.2(4) . . . . ?
C54 O4 B2 O3 -33.6(5) . . . . ?
C37 C36 C41 C40 1.4(7) . . . . ?
C37 C36 C41 C42 -177.4(5) . . . . ?
C39 C40 C41 C36 -1.3(7) . . . . ?
C39 C40 C41 C42 177.5(5) . . . . ?
C51 N3 C42 C43 1.1(5) . . . . ?
C51 N3 C42 C41 -179.8(4) . . . . ?
C36 C41 C42 N3 -4.9(7) . . . . ?
C40 C41 C42 N3 176.4(4) . . . . ?
C36 C41 C42 C43 174.0(5) . . . . ?
C40 C41 C42 C43 -4.7(7) . . . . ?
N3 C42 C43 C44 -1.0(5) . . . . ?
C41 C42 C43 C44 179.9(4) . . . . ?
C42 C43 C44 C51 0.6(5) . . . . ?
C42 C43 C44 C45 -177.6(4) . . . . ?
C43 C44 C45 C50 138.3(5) . . . . ?
C51 C44 C45 C50 -39.4(7) . . . . ?
C43 C44 C45 C46 -36.5(6) . . . . ?
C51 C44 C45 C46 145.8(5) . . . . ?
C50 C45 C46 C47 0.0(7) . . . . ?
C44 C45 C46 C47 175.2(4) . . . . ?
C45 C46 C47 C48 -0.2(7) . . . . ?
C46 C47 C48 C49 0.1(7) . . . . ?
C47 C48 C49 C50 0.1(7) . . . . ?
C48 C49 C50 C45 -0.2(7) . . . . ?
C46 C45 C50 C49 0.2(6) . . . . ?
C44 C45 C50 C49 -174.6(4) . . . . ?
C42 N3 C51 C44 -0.7(5) . . . . ?
C42 N3 C51 C52 -175.1(4) . . . . ?
C43 C44 C51 N3 0.0(5) . . . . ?
C45 C44 C51 N3 178.0(4) . . . . ?
C43 C44 C51 C52 173.8(4) . . . . ?
C45 C44 C51 C52 -8.2(8) . . . . ?
B2 O3 C52 C53 -15.8(6) . . . . ?
B2 O3 C52 C51 165.2(4) . . . . ?
N3 C51 C52 O3 163.0(4) . . . . ?
C44 C51 C52 O3 -10.0(7) . . . . ?
N3 C51 C52 C53 -16.0(7) . . . . ?
C44 C51 C52 C53 171.0(4) . . . . ?
O3 C52 C53 C54 -7.4(6) . . . . ?
C51 C52 C53 C54 171.5(4) . . . . ?
B2 O4 C54 C53 14.8(6) . . . . ?
B2 O4 C54 C55 -165.0(4) . . . . ?
C52 C53 C54 O4 7.9(6) . . . . ?
C52 C53 C54 C55 -172.4(4) . . . . ?
C64 N4 C55 C56 -0.3(5) . . . . ?
C64 N4 C55 C54 176.1(4) . . . . ?
O4 C54 C55 N4 -159.9(4) . . . . ?
C53 C54 C55 N4 20.3(6) . . . . ?
O4 C54 C55 C56 15.5(7) . . . . ?
C53 C54 C55 C56 -164.3(5) . . . . ?
N4 C55 C56 C63 -0.1(5) . . . . ?
C54 C55 C56 C63 -175.8(5) . . . . ?
N4 C55 C56 C57 -176.1(5) . . . . ?
C54 C55 C56 C57 8.1(9) . . . . ?
C63 C56 C57 C58 -147.4(5) . . . . ?
C55 C56 C57 C58 28.1(8) . . . . ?
C63 C56 C57 C62 31.7(7) . . . . ?
C55 C56 C57 C62 -152.9(5) . . . . ?
C62 C57 C58 C59 -0.3(7) . . . . ?
C56 C57 C58 C59 178.8(4) . . . . ?
C57 C58 C59 C60 0.4(7) . . . . ?
C58 C59 C60 C61 -1.7(7) . . . . ?
C59 C60 C61 C62 2.8(7) . . . . ?
C60 C61 C62 C57 -2.8(7) . . . . ?
C58 C57 C62 C61 1.4(7) . . . . ?
C56 C57 C62 C61 -177.6(4) . . . . ?
C55 C56 C63 C64 0.3(5) . . . . ?
C57 C56 C63 C64 176.9(4) . . . . ?
C55 N4 C64 C63 0.5(5) . . . . ?
C55 N4 C64 C65 -177.9(4) . . . . ?
C56 C63 C64 N4 -0.5(5) . . . . ?
C56 C63 C64 C65 177.7(4) . . . . ?
N4 C64 C65 C70 -22.6(7) . . . . ?
C63 C64 C65 C70 159.4(5) . . . . ?
N4 C64 C65 C66 157.8(4) . . . . ?
C63 C64 C65 C66 -20.1(7) . . . . ?
C70 C65 C66 C67 -0.9(7) . . . . ?
C64 C65 C66 C67 178.6(4) . . . . ?
C65 C66 C67 C68 1.1(7) . . . . ?
C66 C67 C68 C69 0.4(7) . . . . ?
C67 C68 C69 C70 -2.1(8) . . . . ?
C68 C69 C70 C65 2.3(8) . . . . ?
C66 C65 C70 C69 -0.8(7) . . . . ?
C64 C65 C70 C69 179.7(5) . . . . ?
C83 N5 C71 C72 -59.3(5) . . . . ?
C79 N5 C71 C72 179.4(4) . . . . ?
C75 N5 C71 C72 60.1(5) . . . . ?
N5 C71 C72 C73 -176.6(4) . . . . ?
C71 C72 C73 C74 -177.3(4) . . . . ?
C83 N5 C75 C76 166.4(4) . . . . ?
C79 N5 C75 C76 -73.1(5) . . . . ?
C71 N5 C75 C76 45.3(5) . . . . ?
N5 C75 C76 C77 169.7(4) . . . . ?
C75 C76 C77 C78 61.1(6) . . . . ?
C83 N5 C79 C80 45.8(5) . . . . ?
C71 N5 C79 C80 167.0(4) . . . . ?
C75 N5 C79 C80 -72.7(5) . . . . ?
N5 C79 C80 C81 176.7(4) . . . . ?
C79 C80 C81 C82 -178.7(4) . . . . ?
C79 N5 C83 C87 59.5(5) . . . . ?
C71 N5 C83 C87 -59.9(5) . . . . ?
C75 N5 C83 C87 178.9(4) . . . . ?
N5 C83 C87 C88 -176.9(4) . . . . ?
N5 C83 C87 C85 -152.2(16) . . . . ?
C86 C85 C87 C83 -79(2) . . . . ?
C83 C87 C88 C89 -174.2(5) . . . . ?

_refine_diff_density_max         1.195
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.155

