# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_test
_database_code_depnum_ccdc_archive 'CCDC 1572423'

_audit_update_record             
;
2017-09-04 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;
_publcif_datablock.id            {915e83c4-3cc4-45e3-a834-4f13c8a3587f}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'2-bromothienyl-substituted pyrrolopyrrole aza-BODIPY'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H76 B2 Br2 F4 N6 O2 S2'
_chemical_formula_sum            'C56 H76 B2 Br2 F4 N6 O2 S2'
_chemical_formula_weight         1186.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.451(5)
_cell_length_b                   12.572(5)
_cell_length_c                   14.826(5)
_cell_angle_alpha                72.872(5)
_cell_angle_beta                 77.851(5)
_cell_angle_gamma                78.602(5)
_cell_volume                     1456.0(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100.15
_cell_measurement_reflns_used    4971
_cell_measurement_theta_min      2.4918
_cell_measurement_theta_max      31.2416

_exptl_crystal_description       Platelet
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             618
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.522
_shelx_estimated_absorpt_T_min   0.751
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8605
_exptl_absorpt_correction_T_max  0.9574
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.15

_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            19879
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.934
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_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             5121
_reflns_number_gt                4382
_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       'CrystalClear (Rigaku Inc.,2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc.,2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc.,2008)'
_computing_structure_solution    Sir-97

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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)+(0.0814P)²+3.2815P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5121
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1579
_refine_ls_wR_factor_gt          0.1496
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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 0.8700(5) 0.1298(3) 0.9843(3) 0.0209(8) Uani 1 1 d . . . . .
C2 C 0.9261(5) 0.0186(3) 0.9817(3) 0.0204(8) Uani 1 1 d . . . . .
C3 C 0.8906(5) -0.0732(3) 0.9534(3) 0.0215(8) Uani 1 1 d . . . . .
N1 N 1.0159(4) -0.1633(3) 0.9757(2) 0.0202(7) Uani 1 1 d . . . . .
N2 N 0.7668(4) -0.0745(3) 0.9125(2) 0.0209(7) Uani 1 1 d . . . . .
B1 B 1.0196(6) -0.2746(4) 0.9523(3) 0.0201(9) Uani 1 1 d . . . . .
F1 F 1.1557(3) -0.29449(19) 0.88474(17) 0.0281(5) Uani 1 1 d . . . . .
F2 F 1.0141(3) -0.36455(19) 1.03334(17) 0.0280(6) Uani 1 1 d . . . . .
N3 N 0.8618(4) -0.2639(3) 0.9063(2) 0.0229(7) Uani 1 1 d . . . . .
C4 C 0.7522(5) -0.1688(3) 0.8899(3) 0.0224(9) Uani 1 1 d . . . . .
C5 C 0.6155(5) -0.1668(3) 0.8461(3) 0.0236(9) Uani 1 1 d . . . . .
C6 C 0.5941(5) -0.2615(3) 0.8246(3) 0.0266(9) Uani 1 1 d . . . . .
H1 H 0.5037 -0.2617 0.7982 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7108(6) -0.3580(4) 0.8433(3) 0.0285(10) Uani 1 1 d . . . . .
H2 H 0.6990 -0.4223 0.8279 0.034 Uiso 1 1 calc R U . . .
C8 C 0.8409(5) -0.3583(3) 0.8836(3) 0.0259(9) Uani 1 1 d . . . . .
H3 H 0.9170 -0.4230 0.8961 0.031 Uiso 1 1 calc R U . . .
S1 S 0.66737(12) 0.34237(8) 0.94797(8) 0.0238(3) Uani 1 1 d . . . . .
C9 C 0.7219(5) 0.1996(3) 0.9540(3) 0.0200(8) Uani 1 1 d . . . . .
C10 C 0.6031(5) 0.1611(3) 0.9244(3) 0.0238(9) Uani 1 1 d . . . . .
H4 H 0.6097 0.0869 0.9229 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4729(5) 0.2445(4) 0.8971(3) 0.0279(9) Uani 1 1 d . . . . .
H5 H 0.3842 0.2321 0.8755 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4911(5) 0.3463(4) 0.9057(3) 0.0251(9) Uani 1 1 d . . . . .
Br1 Br 0.35343(5) 0.48361(3) 0.87583(3) 0.02943(17) Uani 1 1 d . . . . .
O1 O 0.5168(4) -0.0664(2) 0.8307(2) 0.0283(7) Uani 1 1 d . . . . .
C13 C 0.3807(5) -0.0529(4) 0.7807(3) 0.0294(10) Uani 1 1 d . . . . .
H6 H 0.2990 -0.0990 0.8200 0.035 Uiso 1 1 calc R U . . .
H7 H 0.4182 -0.0747 0.7213 0.035 Uiso 1 1 calc R U . . .
C14 C 0.3094(6) 0.0718(4) 0.7607(4) 0.0335(11) Uani 1 1 d . . . . .
H8 H 0.2887 0.0919 0.8216 0.040 Uiso 1 1 calc R U . . .
C15 C 0.4313(6) 0.1458(4) 0.6918(4) 0.0369(11) Uani 1 1 d . . . . .
H9 H 0.3923 0.2232 0.6936 0.044 Uiso 1 1 calc R U . . .
H10 H 0.5352 0.1241 0.7149 0.044 Uiso 1 1 calc R U . . .
C16 C 0.4607(7) 0.1409(5) 0.5884(4) 0.0480(14) Uani 1 1 d . . . . .
H11 H 0.4926 0.0631 0.5862 0.058 Uiso 1 1 calc R U . . .
H12 H 0.3592 0.1687 0.5629 0.058 Uiso 1 1 calc R U . . .
C17 C 0.5917(8) 0.2091(6) 0.5254(4) 0.0565(16) Uani 1 1 d . . . . .
H13 H 0.6933 0.1809 0.5507 0.068 Uiso 1 1 calc R U . . .
H14 H 0.5601 0.2867 0.5280 0.068 Uiso 1 1 calc R U . . .
C18 C 0.6210(9) 0.2053(6) 0.4213(4) 0.0658(18) Uani 1 1 d . . . . .
H15 H 0.6635 0.1287 0.4180 0.079 Uiso 1 1 calc R U . . .
H16 H 0.5171 0.2259 0.3981 0.079 Uiso 1 1 calc R U . . .
C19 C 0.7394(10) 0.2829(7) 0.3558(5) 0.079(2) Uani 1 1 d . . . . .
H17 H 0.7445 0.2805 0.2904 0.095 Uiso 1 1 calc R U . . .
H18 H 0.6971 0.3594 0.3592 0.095 Uiso 1 1 calc R U . . .
C20 C 0.9106(9) 0.2534(7) 0.3797(5) 0.074(2) Uani 1 1 d . . . . .
H19 H 0.9747 0.3097 0.3369 0.089 Uiso 1 1 calc R U . . .
H20 H 0.9042 0.2596 0.4441 0.089 Uiso 1 1 calc R U . . .
C21 C 1.0030(9) 0.1396(6) 0.3745(5) 0.073(2) Uani 1 1 d . . . . .
H21 H 0.9382 0.0827 0.4157 0.088 Uiso 1 1 calc R U . . .
H22 H 1.0140 0.1339 0.3095 0.088 Uiso 1 1 calc R U . . .
C22 C 1.1694(11) 0.1130(9) 0.4021(7) 0.113(3) Uani 1 1 d . . . . .
H23 H 1.2328 0.1715 0.3651 0.169 Uiso 1 1 calc R U . . .
H24 H 1.2229 0.0426 0.3900 0.169 Uiso 1 1 calc R U . . .
H25 H 1.1596 0.1080 0.4688 0.169 Uiso 1 1 calc R U . . .
C23 C 0.1435(6) 0.0896(5) 0.7277(4) 0.0432(12) Uani 1 1 d . . . . .
H26 H 0.0754 0.0375 0.7731 0.052 Uiso 1 1 calc R U . . .
H27 H 0.1607 0.0726 0.6663 0.052 Uiso 1 1 calc R U . . .
C24 C 0.0518(7) 0.2120(5) 0.7180(4) 0.0557(15) Uani 1 1 d . . . . .
H28 H 0.0367 0.2308 0.7784 0.067 Uiso 1 1 calc R U . . .
H29 H 0.1161 0.2646 0.6700 0.067 Uiso 1 1 calc R U . . .
C25 C -0.1159(8) 0.2210(7) 0.6888(5) 0.071(2) Uani 1 1 d . . . . .
H30 H -0.1775 0.1663 0.7362 0.085 Uiso 1 1 calc R U . . .
H31 H -0.0991 0.2024 0.6281 0.085 Uiso 1 1 calc R U . . .
C26 C -0.2176(9) 0.3394(8) 0.6791(6) 0.083(2) Uani 1 1 d . . . . .
H32 H -0.3258 0.3361 0.6686 0.099 Uiso 1 1 calc R U . . .
H33 H -0.2306 0.3584 0.7394 0.099 Uiso 1 1 calc R U . . .
C27 C -0.1521(10) 0.4267(6) 0.6055(7) 0.088(2) Uani 1 1 d . . . . .
H34 H -0.1283 0.4049 0.5460 0.106 Uiso 1 1 calc R U . . .
H35 H -0.0496 0.4365 0.6195 0.106 Uiso 1 1 calc R U . . .
C28 C -0.2668(11) 0.5401(7) 0.5920(6) 0.093(3) Uani 1 1 d . . . . .
H36 H -0.3526 0.5383 0.5594 0.139 Uiso 1 1 calc R U . . .
H37 H -0.2056 0.5997 0.5549 0.139 Uiso 1 1 calc R U . . .
H38 H -0.3136 0.5530 0.6535 0.139 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 1.394(5) . ?
C1 N1 1.416(5) 2_757 ?
C1 C9 1.452(6) . ?
C2 C2 1.406(8) 2_757 ?
C2 C3 1.440(5) . ?
C3 N2 1.319(5) . ?
C3 N1 1.403(5) . ?
N1 C1 1.416(5) 2_757 ?
N1 B1 1.531(5) . ?
N2 C4 1.357(5) . ?
B1 F2 1.387(5) . ?
B1 F1 1.392(5) . ?
B1 N3 1.587(6) . ?
N3 C4 1.354(5) . ?
N3 C8 1.377(5) . ?
C4 C5 1.432(6) . ?
C5 O1 1.354(5) . ?
C5 C6 1.373(6) . ?
C6 C7 1.402(6) . ?
C6 H1 0.9300 . ?
C7 C8 1.357(6) . ?
C7 H2 0.9300 . ?
C8 H3 0.9300 . ?
S1 C12 1.720(4) . ?
S1 C9 1.743(4) . ?
C9 C10 1.393(6) . ?
C10 C11 1.399(6) . ?
C10 H4 0.9300 . ?
C11 C12 1.364(6) . ?
C11 H5 0.9300 . ?
C12 Br1 1.871(4) . ?
O1 C13 1.453(5) . ?
C13 C14 1.528(6) . ?
C13 H6 0.9700 . ?
C13 H7 0.9700 . ?
C14 C15 1.532(7) . ?
C14 C23 1.535(6) . ?
C14 H8 0.9800 . ?
C15 C16 1.519(7) . ?
C15 H9 0.9700 . ?
C15 H10 0.9700 . ?
C16 C17 1.516(8) . ?
C16 H11 0.9700 . ?
C16 H12 0.9700 . ?
C17 C18 1.524(8) . ?
C17 H13 0.9700 . ?
C17 H14 0.9700 . ?
C18 C19 1.521(9) . ?
C18 H15 0.9700 . ?
C18 H16 0.9700 . ?
C19 C20 1.511(10) . ?
C19 H17 0.9700 . ?
C19 H18 0.9700 . ?
C20 C21 1.504(10) . ?
C20 H19 0.9700 . ?
C20 H20 0.9700 . ?
C21 C22 1.494(11) . ?
C21 H21 0.9700 . ?
C21 H22 0.9700 . ?
C22 H23 0.9600 . ?
C22 H24 0.9600 . ?
C22 H25 0.9600 . ?
C23 C24 1.560(8) . ?
C23 H26 0.9700 . ?
C23 H27 0.9700 . ?
C24 C25 1.541(8) . ?
C24 H28 0.9700 . ?
C24 H29 0.9700 . ?
C25 C26 1.548(10) . ?
C25 H30 0.9700 . ?
C25 H31 0.9700 . ?
C26 C27 1.408(11) . ?
C26 H32 0.9700 . ?
C26 H33 0.9700 . ?
C27 C28 1.543(10) . ?
C27 H34 0.9700 . ?
C27 H35 0.9700 . ?
C28 H36 0.9600 . ?
C28 H37 0.9600 . ?
C28 H38 0.9600 . ?

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 N1 107.0(3) . 2_757 ?
C2 C1 C9 127.6(4) . . ?
N1 C1 C9 125.4(3) 2_757 . ?
C1 C2 C2 109.8(4) . 2_757 ?
C1 C2 C3 143.3(4) . . ?
C2 C2 C3 106.9(4) 2_757 . ?
N2 C3 N1 125.2(3) . . ?
N2 C3 C2 127.9(4) . . ?
N1 C3 C2 106.9(3) . . ?
C3 N1 C1 109.3(3) . 2_757 ?
C3 N1 B1 121.0(3) . . ?
C1 N1 B1 129.6(3) 2_757 . ?
C3 N2 C4 120.2(3) . . ?
F2 B1 F1 110.7(3) . . ?
F2 B1 N1 112.2(3) . . ?
F1 B1 N1 111.0(3) . . ?
F2 B1 N3 107.7(3) . . ?
F1 B1 N3 107.4(3) . . ?
N1 B1 N3 107.7(3) . . ?
C4 N3 C8 120.9(4) . . ?
C4 N3 B1 123.1(3) . . ?
C8 N3 B1 116.0(3) . . ?
N3 C4 N2 122.8(4) . . ?
N3 C4 C5 118.9(4) . . ?
N2 C4 C5 118.4(4) . . ?
O1 C5 C6 126.4(4) . . ?
O1 C5 C4 113.6(3) . . ?
C6 C5 C4 120.0(4) . . ?
C5 C6 C7 118.9(4) . . ?
C5 C6 H1 120.5 . . ?
C7 C6 H1 120.5 . . ?
C8 C7 C6 120.4(4) . . ?
C8 C7 H2 119.8 . . ?
C6 C7 H2 119.8 . . ?
C7 C8 N3 120.9(4) . . ?
C7 C8 H3 119.6 . . ?
N3 C8 H3 119.6 . . ?
C12 S1 C9 91.06(19) . . ?
C10 C9 C1 124.2(4) . . ?
C10 C9 S1 110.2(3) . . ?
C1 C9 S1 125.6(3) . . ?
C9 C10 C11 113.6(4) . . ?
C9 C10 H4 123.2 . . ?
C11 C10 H4 123.2 . . ?
C12 C11 C10 112.1(4) . . ?
C12 C11 H5 123.9 . . ?
C10 C11 H5 123.9 . . ?
C11 C12 S1 113.0(3) . . ?
C11 C12 Br1 128.3(3) . . ?
S1 C12 Br1 118.7(2) . . ?
C5 O1 C13 118.1(3) . . ?
O1 C13 C14 106.0(3) . . ?
O1 C13 H6 110.5 . . ?
C14 C13 H6 110.5 . . ?
O1 C13 H7 110.5 . . ?
C14 C13 H7 110.5 . . ?
H6 C13 H7 108.7 . . ?
C13 C14 C15 111.6(4) . . ?
C13 C14 C23 109.5(4) . . ?
C15 C14 C23 113.9(4) . . ?
C13 C14 H8 107.2 . . ?
C15 C14 H8 107.2 . . ?
C23 C14 H8 107.2 . . ?
C16 C15 C14 115.8(4) . . ?
C16 C15 H9 108.3 . . ?
C14 C15 H9 108.3 . . ?
C16 C15 H10 108.3 . . ?
C14 C15 H10 108.3 . . ?
H9 C15 H10 107.4 . . ?
C17 C16 C15 113.2(4) . . ?
C17 C16 H11 108.9 . . ?
C15 C16 H11 108.9 . . ?
C17 C16 H12 108.9 . . ?
C15 C16 H12 108.9 . . ?
H11 C16 H12 107.8 . . ?
C16 C17 C18 113.5(5) . . ?
C16 C17 H13 108.9 . . ?
C18 C17 H13 108.9 . . ?
C16 C17 H14 108.9 . . ?
C18 C17 H14 108.9 . . ?
H13 C17 H14 107.7 . . ?
C19 C18 C17 113.7(6) . . ?
C19 C18 H15 108.8 . . ?
C17 C18 H15 108.8 . . ?
C19 C18 H16 108.8 . . ?
C17 C18 H16 108.8 . . ?
H15 C18 H16 107.7 . . ?
C20 C19 C18 114.0(6) . . ?
C20 C19 H17 108.8 . . ?
C18 C19 H17 108.8 . . ?
C20 C19 H18 108.8 . . ?
C18 C19 H18 108.8 . . ?
H17 C19 H18 107.7 . . ?
C21 C20 C19 117.8(7) . . ?
C21 C20 H19 107.9 . . ?
C19 C20 H19 107.9 . . ?
C21 C20 H20 107.9 . . ?
C19 C20 H20 107.9 . . ?
H19 C20 H20 107.2 . . ?
C22 C21 C20 115.7(8) . . ?
C22 C21 H21 108.4 . . ?
C20 C21 H21 108.4 . . ?
C22 C21 H22 108.4 . . ?
C20 C21 H22 108.4 . . ?
H21 C21 H22 107.4 . . ?
C21 C22 H23 109.5 . . ?
C21 C22 H24 109.5 . . ?
H23 C22 H24 109.5 . . ?
C21 C22 H25 109.5 . . ?
H23 C22 H25 109.5 . . ?
H24 C22 H25 109.5 . . ?
C14 C23 C24 112.9(4) . . ?
C14 C23 H26 109.0 . . ?
C24 C23 H26 109.0 . . ?
C14 C23 H27 109.0 . . ?
C24 C23 H27 109.0 . . ?
H26 C23 H27 107.8 . . ?
C25 C24 C23 109.5(5) . . ?
C25 C24 H28 109.8 . . ?
C23 C24 H28 109.8 . . ?
C25 C24 H29 109.8 . . ?
C23 C24 H29 109.8 . . ?
H28 C24 H29 108.2 . . ?
C24 C25 C26 113.2(7) . . ?
C24 C25 H30 108.9 . . ?
C26 C25 H30 108.9 . . ?
C24 C25 H31 108.9 . . ?
C26 C25 H31 108.9 . . ?
H30 C25 H31 107.7 . . ?
C27 C26 C25 115.7(6) . . ?
C27 C26 H32 108.4 . . ?
C25 C26 H32 108.4 . . ?
C27 C26 H33 108.4 . . ?
C25 C26 H33 108.4 . . ?
H32 C26 H33 107.4 . . ?
C26 C27 C28 113.5(7) . . ?
C26 C27 H34 108.9 . . ?
C28 C27 H34 108.9 . . ?
C26 C27 H35 108.9 . . ?
C28 C27 H35 108.9 . . ?
H34 C27 H35 107.7 . . ?
C27 C28 H36 109.5 . . ?
C27 C28 H37 109.5 . . ?
H36 C28 H37 109.5 . . ?
C27 C28 H38 109.5 . . ?
H36 C28 H38 109.5 . . ?
H37 C28 H38 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C2 -0.6(6) 2_757 . . 2_757 ?
C9 C1 C2 C2 -179.5(4) . . . 2_757 ?
N1 C1 C2 C3 -178.7(5) 2_757 . . . ?
C9 C1 C2 C3 2.3(9) . . . . ?
C1 C2 C3 N2 0.6(9) . . . . ?
C2 C2 C3 N2 -177.6(4) 2_757 . . . ?
C1 C2 C3 N1 179.4(5) . . . . ?
C2 C2 C3 N1 1.3(5) 2_757 . . . ?
N2 C3 N1 C1 177.9(4) . . . 2_757 ?
C2 C3 N1 C1 -1.0(4) . . . 2_757 ?
N2 C3 N1 B1 0.7(6) . . . . ?
C2 C3 N1 B1 -178.2(3) . . . . ?
N1 C3 N2 C4 1.0(6) . . . . ?
C2 C3 N2 C4 179.6(4) . . . . ?
C3 N1 B1 F2 -120.3(4) . . . . ?
C1 N1 B1 F2 63.1(5) 2_757 . . . ?
C3 N1 B1 F1 115.3(4) . . . . ?
C1 N1 B1 F1 -61.3(5) 2_757 . . . ?
C3 N1 B1 N3 -2.0(5) . . . . ?
C1 N1 B1 N3 -178.6(4) 2_757 . . . ?
F2 B1 N3 C4 123.3(4) . . . . ?
F1 B1 N3 C4 -117.4(4) . . . . ?
N1 B1 N3 C4 2.1(5) . . . . ?
F2 B1 N3 C8 -56.5(4) . . . . ?
F1 B1 N3 C8 62.7(4) . . . . ?
N1 B1 N3 C8 -177.7(3) . . . . ?
C8 N3 C4 N2 179.0(4) . . . . ?
B1 N3 C4 N2 -0.9(6) . . . . ?
C8 N3 C4 C5 -1.5(6) . . . . ?
B1 N3 C4 C5 178.6(4) . . . . ?
C3 N2 C4 N3 -0.9(6) . . . . ?
C3 N2 C4 C5 179.7(4) . . . . ?
N3 C4 C5 O1 -178.2(4) . . . . ?
N2 C4 C5 O1 1.3(5) . . . . ?
N3 C4 C5 C6 2.3(6) . . . . ?
N2 C4 C5 C6 -178.2(4) . . . . ?
O1 C5 C6 C7 178.4(4) . . . . ?
C4 C5 C6 C7 -2.1(6) . . . . ?
C5 C6 C7 C8 1.3(7) . . . . ?
C6 C7 C8 N3 -0.5(7) . . . . ?
C4 N3 C8 C7 0.7(6) . . . . ?
B1 N3 C8 C7 -179.5(4) . . . . ?
C2 C1 C9 C10 5.9(7) . . . . ?
N1 C1 C9 C10 -172.9(4) 2_757 . . . ?
C2 C1 C9 S1 -173.4(3) . . . . ?
N1 C1 C9 S1 7.9(6) 2_757 . . . ?
C12 S1 C9 C10 -0.5(3) . . . . ?
C12 S1 C9 C1 178.8(4) . . . . ?
C1 C9 C10 C11 -178.9(4) . . . . ?
S1 C9 C10 C11 0.4(5) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C10 C11 C12 S1 -0.3(5) . . . . ?
C10 C11 C12 Br1 178.6(3) . . . . ?
C9 S1 C12 C11 0.5(4) . . . . ?
C9 S1 C12 Br1 -178.6(3) . . . . ?
C6 C5 O1 C13 -4.7(6) . . . . ?
C4 C5 O1 C13 175.9(4) . . . . ?
C5 O1 C13 C14 -171.6(4) . . . . ?
O1 C13 C14 C15 65.1(5) . . . . ?
O1 C13 C14 C23 -167.9(4) . . . . ?
C13 C14 C15 C16 71.9(5) . . . . ?
C23 C14 C15 C16 -52.7(6) . . . . ?
C14 C15 C16 C17 -175.7(5) . . . . ?
C15 C16 C17 C18 -179.6(5) . . . . ?
C16 C17 C18 C19 174.1(6) . . . . ?
C17 C18 C19 C20 63.2(9) . . . . ?
C18 C19 C20 C21 61.1(9) . . . . ?
C19 C20 C21 C22 -178.0(6) . . . . ?
C13 C14 C23 C24 172.8(4) . . . . ?
C15 C14 C23 C24 -61.5(6) . . . . ?
C14 C23 C24 C25 -177.6(5) . . . . ?
C23 C24 C25 C26 179.0(5) . . . . ?
C24 C25 C26 C27 65.2(9) . . . . ?
C25 C26 C27 C28 173.8(7) . . . . ?

_refine_diff_density_max         0.828
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.103



_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_chemical_absolute_configuration ?

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/dichloromethane'
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1572424'
_audit_update_record             
;
2017-09-04 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_shelxl              
;
PROBLEM: Atom C37             has ADP max/min Ratio .....        5.7 prolat
RESPONSE: Due to the severe disorder of the 2-hexyldecyloxy substituents, the structure was refined under thermally and positionally restrained conditions. Despite this refinement, some Alert A  related to the disorder were listed.
;
_vrf_PLAT242_shelxl              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C36 Check
RESPONSE: Due to the severe disorder of the 2-hexyldecyloxy substituents, the structure was refined under thermally and positionally restrained conditions. Despite this refinement, some Alert A  related to the disorder were listed.
;
_vrf_PLAT413_shelxl              
;
PROBLEM: Short Inter XH3 .. XHn     H18    ..  H37B    ..       1.85 Ang.
RESPONSE: Due to the severe disorder of the 2-hexyldecyloxy substituents, the structure was refined under thermally and positionally restrained conditions. Despite this refinement, some Alert A  related to the disorder were listed.
;
# Added during the CSD deposition process: Monday 04 September 2017 09:40 AM
# end Validation Reply Form

_audit_creation_date             2016-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
'(9,9-dimethylfluoren-2-yl)-thienyl-substituted pyrrolopyrrole aza-BODIPY'
_chemical_formula_moiety         'C86 H102 B2 F4 N6 O2 S2'
_chemical_formula_sum            'C86 H102 B2 F4 N6 O2 S2'
_chemical_formula_weight         1413.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4567(4)
_cell_length_b                   10.5402(5)
_cell_length_c                   21.6860(11)
_cell_angle_alpha                82.021(6)
_cell_angle_beta                 88.740(6)
_cell_angle_gamma                76.218(5)
_cell_volume                     1859.03(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17238
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.06
_cell_measurement_theta_min      4.12
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.746
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             754
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0991
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34590
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.209
_diffrn_reflns_theta_min         4.117
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   'Varimax 40 kV 30 mA Rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3078
_reflns_number_total             6708
_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.
 Due to the severe disorder of the 2-hexyldecyloxy substituents 
 the structure was refined under thermally and positionally 
 restrained conditions. Despite this refinement, some Alert A
 related to the disorder were listed.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, 2010)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    â\/E?SIR2011
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6708
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.0946
_refine_ls_restrained_S_all      0.922
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1519P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2348
_refine_ls_wR_factor_ref         0.2752
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28-C29
 1.54 with sigma of 0.02
 C29-C30
 1.54 with sigma of 0.02
 C30-C31
 1.54 with sigma of 0.02
 C31-C32
 1.54 with sigma of 0.02
 C32-C33
 1.54 with sigma of 0.02
 C33-C34
 1.54 with sigma of 0.02
 C34-C35
 1.54 with sigma of 0.02
 C35-C36
 1.54 with sigma of 0.02
 C29-C38
 1.54 with sigma of 0.02
 C38-C39
 1.54 with sigma of 0.02
 C39-C40
 1.54 with sigma of 0.02
 C40-C41
 1.54 with sigma of 0.02
 C41-C42
 1.54 with sigma of 0.02
 C28-C30
 2.5 with sigma of 0.04
 C29-C31
 2.5 with sigma of 0.04
 C30-C32
 2.5 with sigma of 0.04
 C31-C33
 2.5 with sigma of 0.04
 C32-C34
 2.5 with sigma of 0.04
 C33-C35
 2.5 with sigma of 0.04
 C34-C36
 2.5 with sigma of 0.04
 C28-C38
 2.5 with sigma of 0.04
 C29-C39
 2.5 with sigma of 0.04
 C38-C40
 2.5 with sigma of 0.04
 C39-C41
 2.5 with sigma of 0.04
 C40-C42
 2.5 with sigma of 0.04
 C42-C43
 1.54 with sigma of 0.02
 C41-C43
 2.5 with sigma of 0.04
 C35-C37
 2.5 with sigma of 0.04
 C36-C37
 1.54 with sigma of 0.02
 C35-C37
 2.5 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C38 \\sim C15 \\sim C17 \\sim C2 \\sim C33 \\sim C22 \\sim C40 \\sim C23 \\sim
C39 \\sim C27 \\sim C18 \\sim C20 \\sim C41 \\sim C19 \\sim C21 \\sim C26 \\sim
C34 \\sim C42 \\sim C35 \\sim C43: within 2A with sigma of 0.1 and sigma for
terminal atoms of 0.2
C28 \\sim C12 \\sim C13 \\sim C8 \\sim C29 \\sim C7 \\sim C1 \\sim C6 \\sim C3
\\sim C16 \\sim C25 \\sim C24 \\sim C31 \\sim C30 \\sim C10 \\sim C11 \\sim C32
\\sim C9 \\sim C14 \\sim C38 \\sim C15 \\sim C17 \\sim C2 \\sim C33 \\sim C22
\\sim C40 \\sim C23 \\sim C39 \\sim C27 \\sim C18 \\sim C20 \\sim C41 \\sim C19
\\sim C21 \\sim C26 \\sim C34 \\sim C42 \\sim C35 \\sim C43 \\sim B1 \\sim C36
\\sim C37: within 2A with sigma of 0.1 and sigma for terminal atoms of 0.2
C36 \\sim C37: within 2A with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Ternary CH refined with riding coordinates:
 C29(H29)
4.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C31(H31A,H31B), C30(H30A,H30B), C32(H32A,H32B), C38(H38A,
 H38B), C33(H33A,H33B), C40(H40A,H40B), C39(H39A,H39B), C41(H41A,H41B),
 C34(H34A,H34B), C42(H42A,H42B), C35(H35A,H35B), C36(H36A,H36B)
4.c Me refined with riding coordinates:
 C43(H43A,H43B,H43C), C37(H37A,H37B,H37C)
4.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C6(H6), C25(H25), C10(H10), C11(H11), C14(H14), C15(H15),
 C18(H18), C20(H20), C19(H19), C21(H21)
4.e Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.35743(12) 0.71546(10) 0.15985(5) 0.0693(4) Uani 1 1 d . . . . .
F1 F 0.6999(3) 0.6880(2) 0.15507(11) 0.0760(7) Uani 1 1 d . . . . .
F2 F 0.6227(2) 0.5848(2) 0.07960(11) 0.0712(7) Uani 1 1 d . . . . .
O1 O 1.1461(3) 0.7691(3) -0.04221(13) 0.0662(8) Uani 1 1 d . . . . .
N2 N 0.8435(4) 0.8426(3) -0.00526(16) 0.0631(9) Uani 1 1 d . . . . .
N1 N 0.6098(4) 0.8169(3) 0.05612(16) 0.0598(9) Uani 1 1 d . . . . .
N3 N 0.8771(4) 0.6486(3) 0.06904(16) 0.0624(9) Uani 1 1 d . . . . .
C5 C 1.1020(4) 0.6865(4) 0.0048(2) 0.0589(11) Uani 1 1 d . . . . .
C4 C 0.9348(5) 0.7272(4) 0.0233(2) 0.0597(11) Uani 1 1 d . . . . .
C28 C 1.3134(4) 0.7337(4) -0.06241(19) 0.0658(12) Uani 1 1 d D U . . .
H28A H 1.3400 0.6427 -0.0731 0.079 Uiso 1 1 calc R . . . .
H28B H 1.3884 0.7380 -0.0288 0.079 Uiso 1 1 calc R . . . .
C12 C 0.1545(5) 0.7442(4) 0.1786(2) 0.0637(11) Uani 1 1 d . U . . .
C13 C 0.1007(5) 0.6704(4) 0.2336(2) 0.0655(11) Uani 1 1 d . U . . .
C8 C 0.9731(5) 0.5368(4) 0.0979(2) 0.0649(11) Uani 1 1 d . U . . .
H8 H 0.9292 0.4850 0.1301 0.078 Uiso 1 1 calc R . . . .
C29 C 1.3308(4) 0.8308(4) -0.11907(19) 0.0608(11) Uani 1 1 d D U . . .
H29 H 1.2912 0.9220 -0.1080 0.073 Uiso 1 1 calc R . . . .
C7 C 1.1324(5) 0.4959(4) 0.0821(2) 0.0709(12) Uani 1 1 d . U . . .
H7 H 1.1985 0.4158 0.1024 0.085 Uiso 1 1 calc R . . . .
C1 C 0.4268(4) 0.9980(4) 0.01503(19) 0.0587(11) Uani 1 1 d . U . . .
C6 C 1.1972(5) 0.5745(4) 0.0352(2) 0.0656(11) Uani 1 1 d . U . . .
H6 H 1.3088 0.5487 0.0247 0.079 Uiso 1 1 calc R . . . .
C3 C 0.6894(5) 0.8840(4) 0.0108(2) 0.0611(11) Uani 1 1 d . U . . .
C16 C 0.0024(5) 0.5381(5) 0.3429(2) 0.0729(12) Uani 1 1 d . U . . .
C25 C -0.0518(5) 0.7190(5) 0.2592(2) 0.0723(12) Uani 1 1 d . U . . .
H25 H -0.1223 0.7970 0.2389 0.087 Uiso 1 1 calc R . . . .
C24 C -0.1013(5) 0.6548(4) 0.3138(2) 0.0689(12) Uani 1 1 d . U . . .
C31 C 1.5503(5) 0.9058(4) -0.1885(2) 0.0732(12) Uani 1 1 d D U . . .
H31A H 1.5083 0.9970 -0.1792 0.088 Uiso 1 1 calc R . . . .
H31B H 1.4945 0.8965 -0.2267 0.088 Uiso 1 1 calc R . . . .
C30 C 1.5121(4) 0.8106(4) -0.1353(2) 0.0663(11) Uani 1 1 d D U . . .
H30A H 1.5727 0.8177 -0.0979 0.080 Uiso 1 1 calc R . . . .
H30B H 1.5524 0.7199 -0.1456 0.080 Uiso 1 1 calc R . . . .
C10 C 0.1559(5) 0.9061(4) 0.0943(2) 0.0668(12) Uani 1 1 d . U . . .
H10 H 0.1104 0.9794 0.0641 0.080 Uiso 1 1 calc R . . . .
C11 C 0.0649(5) 0.8482(4) 0.1390(2) 0.0679(12) Uani 1 1 d . U . . .
H11 H -0.0499 0.8781 0.1419 0.081 Uiso 1 1 calc R . . . .
C32 C 1.7340(5) 0.8816(4) -0.2001(2) 0.0801(14) Uani 1 1 d D U . . .
H32A H 1.7890 0.8841 -0.1606 0.096 Uiso 1 1 calc R . . . .
H32B H 1.7732 0.7917 -0.2114 0.096 Uiso 1 1 calc R . . . .
C9 C 0.3217(5) 0.8444(4) 0.0986(2) 0.0646(11) Uani 1 1 d . U . . .
C14 C 0.1996(5) 0.5517(4) 0.2631(2) 0.0760(13) Uani 1 1 d . U . . .
H14 H 0.3017 0.5161 0.2455 0.091 Uiso 1 1 calc R . . . .
C38 C 1.2255(5) 0.8170(4) -0.1741(2) 0.0676(12) Uani 1 1 d D U . . .
H38A H 1.1121 0.8243 -0.1598 0.081 Uiso 1 1 calc R . . . .
H38B H 1.2247 0.8915 -0.2075 0.081 Uiso 1 1 calc R . . . .
C15 C 0.1521(5) 0.4861(5) 0.3167(2) 0.0794(13) Uani 1 1 d . U . . .
H15 H 0.2205 0.4060 0.3360 0.095 Uiso 1 1 calc R . . . .
C17 C -0.0786(6) 0.4955(5) 0.4001(2) 0.0793(14) Uani 1 1 d . U . . .
C2 C 0.4444(5) 0.8857(4) 0.0587(2) 0.0611(11) Uani 1 1 d . U . . .
C33 C 1.7861(6) 0.9786(5) -0.2505(3) 0.0916(16) Uani 1 1 d D U . . .
H33A H 1.7306 1.0693 -0.2436 0.110 Uiso 1 1 calc R . . . .
H33B H 1.9047 0.9695 -0.2462 0.110 Uiso 1 1 calc R . . . .
C22 C -0.2258(6) 0.5870(5) 0.4050(3) 0.0826(14) Uani 1 1 d . U . . .
C40 C 1.1804(6) 0.6766(5) -0.2568(3) 0.0916(15) Uani 1 1 d D U . . .
H40A H 1.2058 0.5830 -0.2637 0.110 Uiso 1 1 calc R . . . .
H40B H 1.0638 0.7017 -0.2460 0.110 Uiso 1 1 calc R . . . .
C23 C -0.2555(5) 0.6946(5) 0.3497(2) 0.0770(13) Uani 1 1 d . U . . .
C39 C 1.2822(5) 0.6890(4) -0.2015(2) 0.0728(12) Uani 1 1 d D U . . .
H39A H 1.2807 0.6146 -0.1683 0.087 Uiso 1 1 calc R . . . .
H39B H 1.3964 0.6808 -0.2149 0.087 Uiso 1 1 calc R . . . .
C27 C -0.4059(5) 0.6931(5) 0.3123(2) 0.0820(14) Uani 1 1 d . U . . .
H27A H -0.4195 0.7616 0.2760 0.123 Uiso 1 1 calc GR . . . .
H27B H -0.5024 0.7102 0.3385 0.123 Uiso 1 1 calc GR . . . .
H27C H -0.3924 0.6066 0.2983 0.123 Uiso 1 1 calc GR . . . .
C18 C -0.0255(6) 0.3885(5) 0.4469(3) 0.0968(16) Uani 1 1 d . U . . .
H18 H 0.0749 0.3261 0.4436 0.116 Uiso 1 1 calc R . . . .
C20 C -0.2712(8) 0.4686(7) 0.5036(3) 0.1036(18) Uani 1 1 d . U . . .
H20 H -0.3372 0.4598 0.5392 0.124 Uiso 1 1 calc R . . . .
C41 C 1.2072(8) 0.7600(5) -0.3168(3) 0.114(2) Uani 1 1 d D U . . .
H41A H 1.1892 0.8527 -0.3092 0.137 Uiso 1 1 calc R . . A .
H41B H 1.1248 0.7563 -0.3479 0.137 Uiso 1 1 calc R . . A .
C19 C -0.1270(8) 0.3764(7) 0.4994(3) 0.1063(19) Uani 1 1 d . U . . .
H19 H -0.0952 0.3044 0.5318 0.128 Uiso 1 1 calc R . . . .
C21 C -0.3216(7) 0.5732(6) 0.4574(3) 0.0936(16) Uani 1 1 d . U . . .
H21 H -0.4215 0.6358 0.4612 0.112 Uiso 1 1 calc R . . . .
C26 C -0.2723(6) 0.8306(5) 0.3703(2) 0.0945(16) Uani 1 1 d . U . . .
H26A H -0.1795 0.8282 0.3970 0.142 Uiso 1 1 calc GR . . . .
H26B H -0.3736 0.8538 0.3934 0.142 Uiso 1 1 calc GR . . . .
H26C H -0.2746 0.8967 0.3335 0.142 Uiso 1 1 calc GR . . . .
C34 C 1.7497(6) 0.9606(5) -0.3156(3) 0.1012(17) Uani 1 1 d D U . . .
H34A H 1.6303 0.9786 -0.3216 0.121 Uiso 1 1 calc R . . . .
H34B H 1.7968 0.8679 -0.3218 0.121 Uiso 1 1 calc R . . . .
C42 C 1.3768(9) 0.7182(6) -0.3446(3) 0.129(2) Uani 1 1 d D U . B 2
H42A H 1.3936 0.6250 -0.3515 0.155 Uiso 1 1 calc R . . B 2
H42B H 1.4577 0.7210 -0.3129 0.155 Uiso 1 1 calc R . . B 2
C35 C 1.8183(7) 1.0515(7) -0.3641(3) 0.127(2) Uani 1 1 d D U . . .
H35A H 1.9371 1.0375 -0.3576 0.152 Uiso 1 1 calc R . . . .
H35B H 1.7658 1.1449 -0.3608 0.152 Uiso 1 1 calc R . . . .
C43 C 1.4175(14) 0.7990(7) -0.4074(3) 0.219(6) Uani 1 1 d D U . . .
H43A H 1.5294 0.7613 -0.4195 0.329 Uiso 1 1 calc R . . B .
H43B H 1.3420 0.7948 -0.4403 0.329 Uiso 1 1 calc R . . B .
H43C H 1.4065 0.8912 -0.4015 0.329 Uiso 1 1 calc R . . B .
B1 B 0.6961(6) 0.6837(5) 0.0910(2) 0.0614(13) Uani 1 1 d . U . . .
C36 C 1.782(3) 1.017(2) -0.4308(7) 0.444(14) Uani 1 1 d D U . . .
H36A H 1.7168 1.1010 -0.4531 0.533 Uiso 1 1 calc R . . . .
H36B H 1.8887 1.0008 -0.4515 0.533 Uiso 1 1 calc R . . . .
C37 C 1.699(3) 0.909(2) -0.4496(14) 1.23(6) Uani 1 1 d D U . . .
H37A H 1.6961 0.9149 -0.4951 1.845 Uiso 1 1 calc R . . . .
H37B H 1.7626 0.8212 -0.4319 1.845 Uiso 1 1 calc R . . . .
H37C H 1.5883 0.9228 -0.4335 1.845 Uiso 1 1 calc R . . . .


_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
S1 C12 1.719(4) . ?
S1 C9 1.739(4) . ?
F1 B1 1.399(5) . ?
F2 B1 1.385(5) . ?
O1 C5 1.352(4) . ?
O1 C28 1.449(4) . ?
N2 C4 1.351(5) . ?
N2 C3 1.328(5) . ?
N1 C3 1.386(5) . ?
N1 C2 1.418(4) . ?
N1 B1 1.521(5) . ?
N3 C4 1.360(5) . ?
N3 C8 1.342(4) . ?
N3 B1 1.566(5) . ?
C5 C4 1.442(5) . ?
C5 C6 1.353(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.515(5) . ?
C12 C13 1.457(6) . ?
C12 C11 1.372(5) . ?
C13 C25 1.402(6) . ?
C13 C14 1.406(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.365(5) . ?
C29 H29 1.0000 . ?
C29 C30 1.537(5) . ?
C29 C38 1.548(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.406(6) . ?
C1 C1 1.393(7) 2_675 ?
C1 C3 1.441(5) 2_675 ?
C1 C2 1.390(5) . ?
C6 H6 0.9500 . ?
C3 C1 1.441(5) 2_675 ?
C16 C24 1.405(6) . ?
C16 C15 1.396(6) . ?
C16 C17 1.472(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.389(6) . ?
C24 C23 1.505(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.503(5) . ?
C31 C32 1.534(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.390(5) . ?
C10 C9 1.398(5) . ?
C11 H11 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.523(6) . ?
C9 C2 1.443(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.517(5) . ?
C15 H15 0.9500 . ?
C17 C22 1.393(6) . ?
C17 C18 1.401(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.499(6) . ?
C22 C23 1.513(7) . ?
C22 C21 1.392(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.529(5) . ?
C40 C41 1.511(7) . ?
C23 C27 1.528(6) . ?
C23 C26 1.534(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.421(7) . ?
C20 H20 0.9500 . ?
C20 C19 1.377(8) . ?
C20 C21 1.375(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.532(7) . ?
C19 H19 0.9500 . ?
C21 H21 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.522(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.580(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.594(15) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.571(18) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 S1 C9 92.3(2) . . ?
C5 O1 C28 116.5(3) . . ?
C3 N2 C4 119.9(4) . . ?
C3 N1 C2 109.8(3) . . ?
C3 N1 B1 120.9(3) . . ?
C2 N1 B1 129.0(4) . . ?
C4 N3 B1 122.0(3) . . ?
C8 N3 C4 121.5(3) . . ?
C8 N3 B1 116.5(4) . . ?
O1 C5 C4 114.1(3) . . ?
O1 C5 C6 127.1(4) . . ?
C6 C5 C4 118.8(4) . . ?
N2 C4 N3 123.2(4) . . ?
N2 C4 C5 118.1(4) . . ?
N3 C4 C5 118.6(4) . . ?
O1 C28 H28A 110.2 . . ?
O1 C28 H28B 110.2 . . ?
O1 C28 C29 107.4(3) . . ?
H28A C28 H28B 108.5 . . ?
C29 C28 H28A 110.2 . . ?
C29 C28 H28B 110.2 . . ?
C13 C12 S1 120.5(3) . . ?
C11 C12 S1 110.7(3) . . ?
C11 C12 C13 128.6(4) . . ?
C25 C13 C12 120.0(4) . . ?
C25 C13 C14 118.3(4) . . ?
C14 C13 C12 121.7(4) . . ?
N3 C8 H8 119.3 . . ?
N3 C8 C7 121.4(4) . . ?
C7 C8 H8 119.3 . . ?
C28 C29 H29 108.1 . . ?
C28 C29 C30 108.8(3) . . ?
C28 C29 C38 111.0(3) . . ?
C30 C29 H29 108.1 . . ?
C30 C29 C38 112.5(3) . . ?
C38 C29 H29 108.1 . . ?
C8 C7 H7 120.6 . . ?
C8 C7 C6 118.9(4) . . ?
C6 C7 H7 120.6 . . ?
C1 C1 C3 106.1(4) 2_675 2_675 ?
C2 C1 C1 111.0(4) . 2_675 ?
C2 C1 C3 142.8(4) . 2_675 ?
C5 C6 C7 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
N2 C3 N1 124.9(4) . . ?
N2 C3 C1 127.8(4) . 2_675 ?
N1 C3 C1 107.2(3) . 2_675 ?
C24 C16 C17 107.0(4) . . ?
C15 C16 C24 120.5(5) . . ?
C15 C16 C17 132.5(5) . . ?
C13 C25 H25 119.5 . . ?
C24 C25 C13 121.0(4) . . ?
C24 C25 H25 119.5 . . ?
C16 C24 C23 112.2(4) . . ?
C25 C24 C16 119.1(4) . . ?
C25 C24 C23 128.7(4) . . ?
H31A C31 H31B 107.9 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C30 C31 C32 111.7(4) . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C29 C30 H30A 108.5 . . ?
C29 C30 H30B 108.5 . . ?
C31 C30 C29 115.1(3) . . ?
C31 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C11 C10 H10 123.7 . . ?
C11 C10 C9 112.5(4) . . ?
C9 C10 H10 123.7 . . ?
C12 C11 C10 114.5(4) . . ?
C12 C11 H11 122.8 . . ?
C10 C11 H11 122.8 . . ?
C31 C32 H32A 108.4 . . ?
C31 C32 H32B 108.4 . . ?
H32A C32 H32B 107.4 . . ?
C33 C32 C31 115.7(4) . . ?
C33 C32 H32A 108.4 . . ?
C33 C32 H32B 108.4 . . ?
C10 C9 S1 110.1(3) . . ?
C10 C9 C2 124.2(4) . . ?
C2 C9 S1 125.7(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.5(4) . . ?
C15 C14 H14 119.3 . . ?
C29 C38 H38A 108.6 . . ?
C29 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 C29 114.7(3) . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 H15 120.2 . . ?
C22 C17 C16 108.5(5) . . ?
C22 C17 C18 121.2(5) . . ?
C18 C17 C16 130.2(5) . . ?
N1 C2 C9 126.1(4) . . ?
C1 C2 N1 105.8(4) . . ?
C1 C2 C9 128.1(3) . . ?
C32 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 C32 114.4(4) . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C17 C22 C23 111.5(5) . . ?
C21 C22 C17 119.7(5) . . ?
C21 C22 C23 128.7(5) . . ?
H40A C40 H40B 107.6 . . ?
C39 C40 H40A 108.6 . . ?
C39 C40 H40B 108.6 . . ?
C41 C40 H40A 108.6 . . ?
C41 C40 H40B 108.6 . . ?
C41 C40 C39 114.6(4) . . ?
C24 C23 C22 100.7(4) . . ?
C24 C23 C27 111.8(4) . . ?
C24 C23 C26 111.3(4) . . ?
C22 C23 C27 111.4(4) . . ?
C22 C23 C26 111.1(4) . . ?
C27 C23 C26 110.2(4) . . ?
C38 C39 C40 114.7(3) . . ?
C38 C39 H39A 108.6 . . ?
C38 C39 H39B 108.6 . . ?
C40 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C17 C18 H18 121.1 . . ?
C17 C18 C19 117.7(5) . . ?
C19 C18 H18 121.1 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C21 C20 C19 121.4(6) . . ?
C40 C41 H41A 108.6 . . ?
C40 C41 H41B 108.6 . . ?
C40 C41 C42 114.5(5) . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(6) . . ?
C20 C19 H19 119.9 . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.8(6) . . ?
C20 C21 H21 120.1 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C33 C34 C35 112.0(5) . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C41 C42 H42A 107.7 . . ?
C41 C42 H42B 107.7 . . ?
C41 C42 C43 118.6(7) . . ?
H42A C42 H42B 107.1 . . ?
C43 C42 H42A 107.7 . . ?
C43 C42 H42B 107.7 . . ?
C34 C35 H35A 110.3 . . ?
C34 C35 H35B 110.3 . . ?
C34 C35 C36 107.2(7) . . ?
H35A C35 H35B 108.5 . . ?
C36 C35 H35A 110.3 . . ?
C36 C35 H35B 110.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
F1 B1 N1 111.1(4) . . ?
F1 B1 N3 107.0(3) . . ?
F2 B1 F1 109.5(4) . . ?
F2 B1 N1 111.6(3) . . ?
F2 B1 N3 108.6(4) . . ?
N1 B1 N3 108.9(4) . . ?
C35 C36 H36A 104.5 . . ?
C35 C36 H36B 104.5 . . ?
H36A C36 H36B 105.7 . . ?
C37 C36 C35 130.9(17) . . ?
C37 C36 H36A 104.5 . . ?
C37 C36 H36B 104.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C12 C13 C25 160.7(3) . . . . ?
S1 C12 C13 C14 -17.8(6) . . . . ?
S1 C12 C11 C10 -0.5(5) . . . . ?
S1 C9 C2 N1 10.5(6) . . . . ?
S1 C9 C2 C1 -170.3(3) . . . . ?
O1 C5 C4 N2 -2.6(5) . . . . ?
O1 C5 C4 N3 178.1(3) . . . . ?
O1 C5 C6 C7 -177.9(4) . . . . ?
O1 C28 C29 C30 170.8(3) . . . . ?
O1 C28 C29 C38 -64.8(4) . . . . ?
N3 C8 C7 C6 1.2(6) . . . . ?
C5 O1 C28 C29 174.3(3) . . . . ?
C4 N2 C3 N1 -0.1(6) . . . . ?
C4 N2 C3 C1 -178.6(4) . . . 2_675 ?
C4 N3 C8 C7 -1.0(6) . . . . ?
C4 N3 B1 F1 -123.4(4) . . . . ?
C4 N3 B1 F2 118.5(4) . . . . ?
C4 N3 B1 N1 -3.3(5) . . . . ?
C4 C5 C6 C7 2.9(6) . . . . ?
C28 O1 C5 C4 179.5(3) . . . . ?
C28 O1 C5 C6 0.2(6) . . . . ?
C28 C29 C30 C31 -176.5(3) . . . . ?
C28 C29 C38 C39 -68.1(4) . . . . ?
C12 S1 C9 C10 0.2(3) . . . . ?
C12 S1 C9 C2 178.4(4) . . . . ?
C12 C13 C25 C24 -175.8(4) . . . . ?
C12 C13 C14 C15 176.5(4) . . . . ?
C13 C12 C11 C10 173.7(4) . . . . ?
C13 C25 C24 C16 -1.2(6) . . . . ?
C13 C25 C24 C23 177.0(4) . . . . ?
C13 C14 C15 C16 -0.1(7) . . . . ?
C8 N3 C4 N2 -177.6(3) . . . . ?
C8 N3 C4 C5 1.7(5) . . . . ?
C8 N3 B1 F1 56.3(5) . . . . ?
C8 N3 B1 F2 -61.8(5) . . . . ?
C8 N3 B1 N1 176.4(3) . . . . ?
C8 C7 C6 C5 -2.2(6) . . . . ?
C29 C38 C39 C40 -178.7(4) . . . . ?
C1 C1 C2 N1 0.4(5) 2_675 . . . ?
C1 C1 C2 C9 -178.9(4) 2_675 . . . ?
C6 C5 C4 N2 176.7(3) . . . . ?
C6 C5 C4 N3 -2.6(6) . . . . ?
C3 N2 C4 N3 -0.2(6) . . . . ?
C3 N2 C4 C5 -179.5(3) . . . . ?
C3 N1 C2 C1 -1.5(4) . . . . ?
C3 N1 C2 C9 177.8(4) . . . . ?
C3 N1 B1 F1 120.6(4) . . . . ?
C3 N1 B1 F2 -116.9(4) . . . . ?
C3 N1 B1 N3 3.0(5) . . . . ?
C3 C1 C2 N1 -178.3(5) 2_675 . . . ?
C3 C1 C2 C9 2.3(8) 2_675 . . . ?
C16 C24 C23 C22 1.6(5) . . . . ?
C16 C24 C23 C27 -116.8(4) . . . . ?
C16 C24 C23 C26 119.4(4) . . . . ?
C16 C17 C22 C23 2.1(5) . . . . ?
C16 C17 C22 C21 -176.2(4) . . . . ?
C16 C17 C18 C19 176.1(5) . . . . ?
C25 C13 C14 C15 -2.0(6) . . . . ?
C25 C24 C23 C22 -176.8(4) . . . . ?
C25 C24 C23 C27 64.8(6) . . . . ?
C25 C24 C23 C26 -58.9(6) . . . . ?
C24 C16 C15 C14 1.7(7) . . . . ?
C24 C16 C17 C22 -1.0(5) . . . . ?
C24 C16 C17 C18 -177.5(4) . . . . ?
C31 C32 C33 C34 -73.7(5) . . . . ?
C30 C29 C38 C39 54.1(5) . . . . ?
C30 C31 C32 C33 -176.4(4) . . . . ?
C10 C9 C2 N1 -171.5(4) . . . . ?
C10 C9 C2 C1 7.7(7) . . . . ?
C11 C12 C13 C25 -13.0(7) . . . . ?
C11 C12 C13 C14 168.5(4) . . . . ?
C11 C10 C9 S1 -0.6(5) . . . . ?
C11 C10 C9 C2 -178.8(4) . . . . ?
C32 C31 C30 C29 178.0(3) . . . . ?
C32 C33 C34 C35 -174.7(4) . . . . ?
C9 S1 C12 C13 -174.6(3) . . . . ?
C9 S1 C12 C11 0.2(3) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C14 C13 C25 C24 2.7(6) . . . . ?
C38 C29 C30 C31 60.1(5) . . . . ?
C15 C16 C24 C25 -1.0(6) . . . . ?
C15 C16 C24 C23 -179.5(4) . . . . ?
C15 C16 C17 C22 177.9(5) . . . . ?
C15 C16 C17 C18 1.4(8) . . . . ?
C17 C16 C24 C25 178.1(4) . . . . ?
C17 C16 C24 C23 -0.5(5) . . . . ?
C17 C16 C15 C14 -177.1(4) . . . . ?
C17 C22 C23 C24 -2.2(5) . . . . ?
C17 C22 C23 C27 116.4(4) . . . . ?
C17 C22 C23 C26 -120.2(4) . . . . ?
C17 C22 C21 C20 -0.8(7) . . . . ?
C17 C18 C19 C20 -0.7(7) . . . . ?
C2 N1 C3 N2 -176.8(4) . . . . ?
C2 N1 C3 C1 2.0(4) . . . 2_675 ?
C2 N1 B1 F1 -65.2(5) . . . . ?
C2 N1 B1 F2 57.3(6) . . . . ?
C2 N1 B1 N3 177.2(3) . . . . ?
C33 C34 C35 C36 176.5(10) . . . . ?
C22 C17 C18 C19 0.0(7) . . . . ?
C40 C41 C42 C43 -179.9(5) . . . . ?
C23 C22 C21 C20 -178.7(4) . . . . ?
C39 C40 C41 C42 67.1(6) . . . . ?
C18 C17 C22 C23 178.9(4) . . . . ?
C18 C17 C22 C21 0.7(7) . . . . ?
C41 C40 C39 C38 74.0(5) . . . . ?
C19 C20 C21 C22 0.1(8) . . . . ?
C21 C22 C23 C24 175.8(5) . . . . ?
C21 C22 C23 C27 -65.5(6) . . . . ?
C21 C22 C23 C26 57.8(6) . . . . ?
C21 C20 C19 C18 0.7(8) . . . . ?
C34 C35 C36 C37 -3(3) . . . . ?
B1 N1 C3 N2 -1.6(6) . . . . ?
B1 N1 C3 C1 177.2(3) . . . 2_675 ?
B1 N1 C2 C1 -176.2(4) . . . . ?
B1 N1 C2 C9 3.1(6) . . . . ?
B1 N3 C4 N2 2.1(6) . . . . ?
B1 N3 C4 C5 -178.6(3) . . . . ?
B1 N3 C8 C7 179.3(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/dichloromethane'
####################################################################### 
# 
# 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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1572426'
_audit_update_record             
;
2017-09-04 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Biphenyl-substituted pyrrolopyrrole aza-BODIPY'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H90 B2 F4 N6 O2'
_chemical_formula_sum            'C72 H90 B2 F4 N6 O2'
_chemical_formula_weight         1169.11

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

_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                   9.2398(8)
_cell_length_b                   18.0450(17)
_cell_length_c                   20.6650(19)
_cell_angle_alpha                71.240(5)
_cell_angle_beta                 79.325(6)
_cell_angle_gamma                81.654(6)
_cell_volume                     3192.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16706
_cell_measurement_theta_min      3.94
_cell_measurement_theta_max      67.45

_exptl_crystal_description       needle
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             1252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.642
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Varimax 40 kV 30 mA Rotating anode'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            60209
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.946
_diffrn_reflns_theta_max         68.214
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             11472
_reflns_number_gt                3633
_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'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_publication_material  'CrystalStructure 4.1.1'
_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)+(0.0800P)²+0.0900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11472
_refine_ls_number_parameters     1056
_refine_ls_number_restraints     854
_refine_ls_R_factor_all          0.1558
_refine_ls_R_factor_gt           0.0855
_refine_ls_wR_factor_ref         0.2276
_refine_ls_wR_factor_gt          0.2058
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.099
_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
F1 F 0.3438(2) 0.72436(13) 0.85873(9) 0.1178(7) Uani 1 1 d . . . . .
F2 F 0.2321(3) 0.63377(12) 0.83585(10) 0.1275(8) Uani 1 1 d . . . . .
F3 F 0.1934(2) 0.87280(13) 0.69326(10) 0.1247(8) Uani 1 1 d . . . . .
F4 F 0.1814(2) 0.78462(13) 0.63893(9) 0.1267(8) Uani 1 1 d . . . . .
O1 O 0.8600(4) 0.57945(17) 0.74872(14) 0.1442(11) Uani 1 1 d . . . . .
O2 O -0.4184(3) 0.90318(15) 0.73106(12) 0.1106(8) Uani 1 1 d . . . . .
N1 N 0.4843(4) 0.65037(18) 0.78859(15) 0.1068(10) Uani 1 1 d . . . . .
N2 N 0.6582(3) 0.56540(16) 0.85782(16) 0.1038(10) Uani 1 1 d . . . . .
N3 N 0.4107(4) 0.58755(16) 0.91526(14) 0.0955(9) Uani 1 1 d . . . . .
N4 N -0.0389(4) 0.82704(17) 0.70315(13) 0.0984(9) Uani 1 1 d . . . . .
N5 N -0.1861(3) 0.93365(16) 0.63574(14) 0.0928(9) Uani 1 1 d . . . . .
N6 N 0.0716(3) 0.91550(15) 0.59045(13) 0.0917(9) Uani 1 1 d . . . . .
C1 C 0.4526(5) 0.6964(2) 0.7257(2) 0.1197(14) Uani 1 1 d . . . . .
H1 H 0.3569 0.7234 0.7216 0.144 Uiso 1 1 calc R U . . .
C2 C 0.5559(6) 0.7044(3) 0.6688(2) 0.1375(16) Uani 1 1 d . . . . .
H2 H 0.5318 0.7373 0.6253 0.165 Uiso 1 1 calc R U . . .
C3 C 0.6953(6) 0.6658(3) 0.6728(2) 0.1344(16) Uani 1 1 d . . . . .
H3 H 0.7666 0.6706 0.6324 0.161 Uiso 1 1 calc R U . . .
C4 C 0.7288(6) 0.6204(2) 0.7359(2) 0.1206(14) Uani 1 1 d . . . . .
C5 C 0.6196(6) 0.6120(2) 0.7965(2) 0.1058(12) Uani 1 1 d . . . . .
C6 C 0.5571(5) 0.5526(2) 0.9124(2) 0.0982(11) Uani 1 1 d . . . . .
C7 C 0.5709(4) 0.4990(2) 0.97966(16) 0.0951(12) Uani 1 1 d . . . . .
C8 C 0.3312(5) 0.5557(2) 0.98184(18) 0.0942(11) Uani 1 1 d . . . . .
C9 C 0.1758(5) 0.5780(2) 1.00304(19) 0.0971(11) Uani 1 1 d . . . . .
C10 C 0.1040(5) 0.6510(2) 0.97398(19) 0.1048(12) Uani 1 1 d . . . . .
H10 H 0.1579 0.6907 0.9401 0.126 Uiso 1 1 calc R U . . .
C11 C -0.0453(5) 0.6662(2) 0.9941(2) 0.1106(12) Uani 1 1 d . . . . .
H11 H -0.0919 0.7169 0.9738 0.133 Uiso 1 1 calc R U . . .
C12 C -0.1309(5) 0.6098(3) 1.0431(2) 0.1028(12) Uani 1 1 d . . . . .
C13 C -0.0558(5) 0.5381(2) 1.07436(18) 0.1051(12) Uani 1 1 d . . . . .
H13 H -0.1089 0.4991 1.1095 0.126 Uiso 1 1 calc R U . . .
C14 C 0.0934(5) 0.5225(2) 1.05553(18) 0.1051(12) Uani 1 1 d . . . . .
H14 H 0.1416 0.4733 1.0784 0.126 Uiso 1 1 calc R U . . .
C15 C -0.2942(5) 0.6252(2) 1.0604(2) 0.1018(12) Uani 1 1 d . . . . .
C16 C -0.3733(6) 0.6764(3) 1.0109(2) 0.1193(13) Uani 1 1 d . . . . .
H16 H -0.3225 0.7020 0.9666 0.143 Uiso 1 1 calc R U . . .
C17 C -0.5240(7) 0.6910(3) 1.0245(3) 0.1348(16) Uani 1 1 d . . . . .
H17 H -0.5770 0.7269 0.9903 0.162 Uiso 1 1 calc R U . . .
C18 C -0.5970(6) 0.6533(4) 1.0880(4) 0.1397(17) Uani 1 1 d . . . . .
H18 H -0.7011 0.6636 1.0982 0.168 Uiso 1 1 calc R U . . .
C19 C -0.5201(7) 0.6007(3) 1.1371(3) 0.1357(15) Uani 1 1 d . . . . .
H19 H -0.5714 0.5738 1.1808 0.163 Uiso 1 1 calc R U . . .
C20 C -0.3672(6) 0.5866(3) 1.1227(3) 0.1262(14) Uani 1 1 d . . . . .
H20 H -0.3141 0.5500 1.1565 0.151 Uiso 1 1 calc R U . . .
C21 C 0.9732(6) 0.5872(3) 0.6885(3) 0.1723(19) Uani 0.613(5) 1 d D U P A 1
H21A H 1.0173 0.6376 0.6766 0.207 Uiso 0.613(5) 1 calc R U P A 1
H21B H 0.9288 0.5869 0.6485 0.207 Uiso 0.613(5) 1 calc R U P A 1
C22 C 1.0880(12) 0.5215(6) 0.7038(6) 0.186(4) Uani 0.613(5) 1 d D U P A 1
H22 H 1.1347 0.5282 0.7413 0.223 Uiso 0.613(5) 1 calc R U P A 1
C23 C 1.2116(10) 0.5266(6) 0.6424(6) 0.197(4) Uani 0.613(5) 1 d D U P A 1
H23A H 1.2948 0.4892 0.6606 0.237 Uiso 0.613(5) 1 calc R U P A 1
H23B H 1.1751 0.5051 0.6106 0.237 Uiso 0.613(5) 1 calc R U P A 1
C24 C 1.2758(15) 0.5990(8) 0.5996(7) 0.193(4) Uani 0.613(5) 1 d D U P A 1
H24A H 1.2945 0.6266 0.6312 0.232 Uiso 0.613(5) 1 calc R U P A 1
H24B H 1.1991 0.6325 0.5729 0.232 Uiso 0.613(5) 1 calc R U P A 1
C25 C 1.4174(13) 0.5961(7) 0.5487(6) 0.209(4) Uani 0.613(5) 1 d D U P A 1
H25A H 1.5016 0.5769 0.5751 0.251 Uiso 0.613(5) 1 calc R U P A 1
H25B H 1.4108 0.5573 0.5249 0.251 Uiso 0.613(5) 1 calc R U P A 1
C26 C 1.4494(12) 0.6713(6) 0.4962(5) 0.207(4) Uani 0.613(5) 1 d D U P A 1
H26A H 1.4468 0.7110 0.5203 0.248 Uiso 0.613(5) 1 calc R U P A 1
H26B H 1.3684 0.6881 0.4677 0.248 Uiso 0.613(5) 1 calc R U P A 1
C27 C 1.5909(11) 0.6731(7) 0.4492(5) 0.190(4) Uani 0.613(5) 1 d D U P A 1
H27A H 1.6071 0.7287 0.4242 0.228 Uiso 0.613(5) 1 calc R U P A 1
H27B H 1.5804 0.6480 0.4143 0.228 Uiso 0.613(5) 1 calc R U P A 1
C28 C 1.7253(11) 0.6348(8) 0.4802(6) 0.176(3) Uani 0.613(5) 1 d D U P A 1
H28A H 1.7295 0.6513 0.5210 0.211 Uiso 0.613(5) 1 calc R U P A 1
H28B H 1.7242 0.5769 0.4951 0.211 Uiso 0.613(5) 1 calc R U P A 1
C29 C 1.8516(11) 0.6584(7) 0.4281(6) 0.180(3) Uani 0.613(5) 1 d D U P A 1
H29A H 1.8558 0.7161 0.4135 0.215 Uiso 0.613(5) 1 calc R U P A 1
H29B H 1.8497 0.6418 0.3871 0.215 Uiso 0.613(5) 1 calc R U P A 1
C30 C 1.9876(13) 0.6132(7) 0.4674(6) 0.227(5) Uani 0.613(5) 1 d D U P A 1
H30A H 1.9877 0.6314 0.5072 0.340 Uiso 0.613(5) 1 calc R U P A 1
H30B H 2.0805 0.6238 0.4358 0.340 Uiso 0.613(5) 1 calc R U P A 1
H30C H 1.9779 0.5565 0.4833 0.340 Uiso 0.613(5) 1 calc R U P A 1
C31 C 1.0316(13) 0.4405(6) 0.7323(6) 0.180(4) Uani 0.613(5) 1 d D U P A 1
H31A H 0.9453 0.4424 0.7683 0.216 Uiso 0.613(5) 1 calc R U P A 1
H31B H 0.9959 0.4290 0.6945 0.216 Uiso 0.613(5) 1 calc R U P A 1
C32 C 1.1391(12) 0.3739(7) 0.7625(6) 0.206(4) Uani 0.613(5) 1 d D U P A 1
H32A H 1.2329 0.3780 0.7299 0.248 Uiso 0.613(5) 1 calc R U P A 1
H32B H 1.1600 0.3800 0.8057 0.248 Uiso 0.613(5) 1 calc R U P A 1
C33 C 1.0924(14) 0.2948(7) 0.7780(7) 0.234(4) Uani 0.613(5) 1 d D U P A 1
H33A H 1.0602 0.2908 0.7362 0.281 Uiso 0.613(5) 1 calc R U P A 1
H33B H 1.1793 0.2561 0.7879 0.281 Uiso 0.613(5) 1 calc R U P A 1
C34 C 0.9756(13) 0.2731(7) 0.8348(7) 0.221(4) Uani 0.613(5) 1 d D U P A 1
H34A H 0.8790 0.2975 0.8204 0.266 Uiso 0.613(5) 1 calc R U P A 1
H34B H 0.9908 0.2909 0.8734 0.266 Uiso 0.613(5) 1 calc R U P A 1
C35 C 0.9798(17) 0.1809(8) 0.8577(8) 0.235(5) Uani 0.613(5) 1 d D U P A 1
H35A H 0.9567 0.1637 0.8201 0.282 Uiso 0.613(5) 1 calc R U P A 1
H35B H 1.0794 0.1568 0.8681 0.282 Uiso 0.613(5) 1 calc R U P A 1
C36 C 0.8694(15) 0.1568(7) 0.9194(7) 0.301(6) Uani 0.613(5) 1 d D U P A 1
H36A H 0.8694 0.1896 0.9491 0.451 Uiso 0.613(5) 1 calc R U P A 1
H36B H 0.8937 0.1016 0.9447 0.451 Uiso 0.613(5) 1 calc R U P A 1
H36C H 0.7713 0.1631 0.9056 0.451 Uiso 0.613(5) 1 calc R U P A 1
C21A C 0.9732(6) 0.5872(3) 0.6885(3) 0.1723(19) Uani 0.387(5) 1 d D U P A 2
H21C H 0.9830 0.6434 0.6628 0.207 Uiso 0.387(5) 1 calc R U P A 2
H21D H 0.9472 0.5613 0.6572 0.207 Uiso 0.387(5) 1 calc R U P A 2
C22A C 1.1145(14) 0.5487(7) 0.7142(8) 0.140(4) Uani 0.387(5) 1 d D U P A 2
H22A H 1.1142 0.5531 0.7612 0.168 Uiso 0.387(5) 1 calc R U P A 2
C23A C 1.2488(13) 0.5820(8) 0.6668(6) 0.144(4) Uani 0.387(5) 1 d D U P A 2
H23C H 1.3385 0.5487 0.6822 0.172 Uiso 0.387(5) 1 calc R U P A 2
H23D H 1.2554 0.6354 0.6688 0.172 Uiso 0.387(5) 1 calc R U P A 2
C24A C 1.242(2) 0.5861(14) 0.5867(7) 0.176(5) Uani 0.387(5) 1 d D U P A 2
H24C H 1.2539 0.5325 0.5822 0.211 Uiso 0.387(5) 1 calc R U P A 2
H24D H 1.1457 0.6122 0.5730 0.211 Uiso 0.387(5) 1 calc R U P A 2
C25A C 1.3712(16) 0.6343(11) 0.5398(10) 0.184(5) Uani 0.387(5) 1 d D U P A 2
H25C H 1.3420 0.6535 0.4931 0.221 Uiso 0.387(5) 1 calc R U P A 2
H25D H 1.3643 0.6814 0.5553 0.221 Uiso 0.387(5) 1 calc R U P A 2
C26A C 1.5311(16) 0.6099(11) 0.5285(10) 0.210(5) Uani 0.387(5) 1 d D U P A 2
H26C H 1.5401 0.5598 0.5175 0.252 Uiso 0.387(5) 1 calc R U P A 2
H26D H 1.5655 0.5971 0.5738 0.252 Uiso 0.387(5) 1 calc R U P A 2
C27A C 1.648(2) 0.6620(16) 0.4739(13) 0.224(6) Uani 0.387(5) 1 d D U P A 2
H27C H 1.6254 0.6715 0.4267 0.269 Uiso 0.387(5) 1 calc R U P A 2
H27D H 1.6428 0.7135 0.4821 0.269 Uiso 0.387(5) 1 calc R U P A 2
C28A C 1.805(2) 0.6181(15) 0.4810(13) 0.243(7) Uani 0.387(5) 1 d D U P A 2
H28C H 1.8321 0.6186 0.5250 0.292 Uiso 0.387(5) 1 calc R U P A 2
H28D H 1.8000 0.5625 0.4845 0.292 Uiso 0.387(5) 1 calc R U P A 2
C29A C 1.929(3) 0.6493(18) 0.4242(15) 0.276(8) Uani 0.387(5) 1 d D U P A 2
H29C H 1.9473 0.7005 0.4276 0.331 Uiso 0.387(5) 1 calc R U P A 2
H29D H 1.8917 0.6602 0.3798 0.331 Uiso 0.387(5) 1 calc R U P A 2
C30A C 2.079(3) 0.6011(17) 0.4191(15) 0.358(11) Uani 0.387(5) 1 d D U P A 2
H30D H 2.0785 0.5528 0.4582 0.537 Uiso 0.387(5) 1 calc R U P A 2
H30E H 2.1571 0.6321 0.4199 0.537 Uiso 0.387(5) 1 calc R U P A 2
H30F H 2.0978 0.5876 0.3758 0.537 Uiso 0.387(5) 1 calc R U P A 2
C31A C 1.1340(18) 0.4577(8) 0.7172(8) 0.170(5) Uani 0.387(5) 1 d D U P A 2
H31C H 1.1239 0.4530 0.6719 0.204 Uiso 0.387(5) 1 calc R U P A 2
H31D H 1.2334 0.4339 0.7282 0.204 Uiso 0.387(5) 1 calc R U P A 2
C32A C 1.021(2) 0.4172(9) 0.7700(9) 0.176(5) Uani 0.387(5) 1 d D U P A 2
H32C H 0.9234 0.4432 0.7588 0.211 Uiso 0.387(5) 1 calc R U P A 2
H32D H 1.0330 0.4232 0.8147 0.211 Uiso 0.387(5) 1 calc R U P A 2
C33A C 1.023(2) 0.3327(10) 0.7787(10) 0.215(6) Uani 0.387(5) 1 d D U P A 2
H33C H 0.9190 0.3217 0.7842 0.258 Uiso 0.387(5) 1 calc R U P A 2
H33D H 1.0726 0.3244 0.7345 0.258 Uiso 0.387(5) 1 calc R U P A 2
C34A C 1.086(3) 0.2757(11) 0.8303(11) 0.233(6) Uani 0.387(5) 1 d D U P A 2
H34C H 1.0660 0.2954 0.8709 0.279 Uiso 0.387(5) 1 calc R U P A 2
H34D H 1.1944 0.2749 0.8152 0.279 Uiso 0.387(5) 1 calc R U P A 2
C35A C 1.050(3) 0.1856(12) 0.8588(12) 0.245(7) Uani 0.387(5) 1 d D U P A 2
H35C H 1.1411 0.1512 0.8705 0.294 Uiso 0.387(5) 1 calc R U P A 2
H35D H 0.9764 0.1775 0.9013 0.294 Uiso 0.387(5) 1 calc R U P A 2
C36A C 0.988(2) 0.1630(11) 0.8031(9) 0.257(8) Uani 0.387(5) 1 d D U P A 2
H36D H 0.8830 0.1541 0.8187 0.385 Uiso 0.387(5) 1 calc R U P A 2
H36E H 1.0432 0.1150 0.7962 0.385 Uiso 0.387(5) 1 calc R U P A 2
H36F H 0.9974 0.2059 0.7595 0.385 Uiso 0.387(5) 1 calc R U P A 2
C37 C -0.0312(4) 0.7631(2) 0.76027(18) 0.1052(12) Uani 1 1 d . . . . .
H37 H 0.0612 0.7331 0.7670 0.126 Uiso 1 1 calc R U . . .
C38 C -0.1519(5) 0.7411(2) 0.80757(18) 0.1088(12) Uani 1 1 d . . . . .
H38 H -0.1446 0.6952 0.8460 0.131 Uiso 1 1 calc R U . . .
C39 C -0.2879(5) 0.7866(2) 0.79959(18) 0.1070(12) Uani 1 1 d . . . . .
H39 H -0.3730 0.7718 0.8328 0.128 Uiso 1 1 calc R U . . .
C40 C -0.2976(5) 0.8526(2) 0.74366(19) 0.0987(11) Uani 1 1 d . . . . .
C41 C -0.1706(5) 0.8721(2) 0.69333(18) 0.0939(11) Uani 1 1 d . . . . .
C42 C -0.0712(5) 0.9499(2) 0.58664(18) 0.0896(10) Uani 1 1 d . . . . .
C43 C -0.0736(3) 1.00377(19) 0.51767(17) 0.0911(11) Uani 1 1 d . . . . .
C44 C 0.1615(4) 0.9441(2) 0.52678(18) 0.0930(11) Uani 1 1 d . . . . .
C45 C 0.3191(5) 0.92162(19) 0.5124(2) 0.0924(11) Uani 1 1 d . . . . .
C46 C 0.3811(5) 0.9158(2) 0.4475(2) 0.0989(11) Uani 1 1 d . . . . .
H46 H 0.3188 0.9250 0.4135 0.119 Uiso 1 1 calc R U . . .
C47 C 0.5291(5) 0.8974(2) 0.4314(2) 0.1034(12) Uani 1 1 d . . . . .
H47 H 0.5667 0.8925 0.3868 0.124 Uiso 1 1 calc R U . . .
C48 C 0.6260(5) 0.8854(2) 0.4786(2) 0.1007(12) Uani 1 1 d . . . . .
C49 C 0.5666(5) 0.89386(19) 0.5434(2) 0.1025(12) Uani 1 1 d . . . . .
H49 H 0.6304 0.8880 0.5762 0.123 Uiso 1 1 calc R U . . .
C50 C 0.4152(5) 0.91063(18) 0.56046(18) 0.0962(11) Uani 1 1 d . . . . .
H50 H 0.3766 0.9147 0.6052 0.115 Uiso 1 1 calc R U . . .
C51 C 0.7862(5) 0.8651(2) 0.4620(2) 0.1025(12) Uani 1 1 d . . . . .
C52 C 0.8590(5) 0.8910(2) 0.3944(2) 0.1219(13) Uani 1 1 d . . . . .
H52 H 0.8056 0.9241 0.3591 0.146 Uiso 1 1 calc R U . . .
C53 C 1.0082(6) 0.8692(3) 0.3779(3) 0.1371(16) Uani 1 1 d . . . . .
H53 H 1.0561 0.8875 0.3316 0.164 Uiso 1 1 calc R U . . .
C54 C 1.0862(5) 0.8214(3) 0.4282(4) 0.1338(16) Uani 1 1 d . . . . .
H54 H 1.1874 0.8049 0.4167 0.161 Uiso 1 1 calc R U . . .
C55 C 1.0179(6) 0.7975(3) 0.4953(3) 0.1313(15) Uani 1 1 d . . . . .
H55 H 1.0722 0.7656 0.5308 0.158 Uiso 1 1 calc R U . . .
C56 C 0.8679(5) 0.8202(2) 0.5112(2) 0.1135(13) Uani 1 1 d . . . . .
H56 H 0.8217 0.8036 0.5579 0.136 Uiso 1 1 calc R U . . .
C57 C -0.5376(12) 0.9008(6) 0.7897(6) 0.148(4) Uani 0.758(4) 1 d D U P B -3
H57A H -0.4964 0.8811 0.8338 0.178 Uiso 0.758(4) 1 calc R U P B -3
H57B H -0.6110 0.8654 0.7910 0.178 Uiso 0.758(4) 1 calc R U P B -3
C58 C -0.6098(9) 0.9832(5) 0.7802(4) 0.168(3) Uani 0.758(4) 1 d D U P B -3
H58 H -0.6614 0.9983 0.7387 0.202 Uiso 0.758(4) 1 calc R U P B -3
C59 C -0.7282(9) 0.9763(5) 0.8437(4) 0.213(3) Uani 0.758(4) 1 d D U P B -3
H59A H -0.6816 0.9481 0.8854 0.255 Uiso 0.758(4) 1 calc R U P B -3
H59B H -0.7642 1.0299 0.8462 0.255 Uiso 0.758(4) 1 calc R U P B -3
C60 C -0.8600(9) 0.9344(6) 0.8454(5) 0.200(3) Uani 0.758(4) 1 d D U P B -3
H60A H -0.8238 0.8817 0.8409 0.240 Uiso 0.758(4) 1 calc R U P B -3
H60B H -0.9093 0.9639 0.8047 0.240 Uiso 0.758(4) 1 calc R U P B -3
C61 C -0.9760(10) 0.9247(6) 0.9112(5) 0.243(3) Uani 0.758(4) 1 d D U P B -3
H61A H -0.9403 0.8800 0.9489 0.291 Uiso 0.758(4) 1 calc R U P B -3
H61B H -0.9855 0.9727 0.9256 0.291 Uiso 0.758(4) 1 calc R U P B -3
C62 C -1.1239(13) 0.9109(11) 0.9017(6) 0.239(4) Uani 0.758(4) 1 d D U P B -3
H62A H -1.1166 0.8649 0.8847 0.286 Uiso 0.758(4) 1 calc R U P B -3
H62B H -1.1672 0.9574 0.8680 0.286 Uiso 0.758(4) 1 calc R U P B -3
C63 C -1.2245(11) 0.8948(7) 0.9771(6) 0.244(4) Uani 0.758(4) 1 d D U P B -3
H63A H -1.1876 0.8436 1.0075 0.293 Uiso 0.758(4) 1 calc R U P B -3
H63B H -1.2114 0.9360 0.9972 0.293 Uiso 0.758(4) 1 calc R U P B -3
C64 C -1.3764(12) 0.8939(7) 0.9771(7) 0.261(4) Uani 0.758(4) 1 d D U P B -3
H64A H -1.3885 0.8498 0.9605 0.313 Uiso 0.758(4) 1 calc R U P B -3
H64B H -1.4095 0.9430 0.9427 0.313 Uiso 0.758(4) 1 calc R U P B -3
C65 C -1.4791(14) 0.8865(8) 1.0435(7) 0.303(5) Uani 0.758(4) 1 d D U P B -3
H65A H -1.4671 0.9299 1.0612 0.364 Uiso 0.758(4) 1 calc R U P B -3
H65B H -1.4503 0.8364 1.0779 0.364 Uiso 0.758(4) 1 calc R U P B -3
C66 C -1.6487(13) 0.8887(7) 1.0369(7) 0.342(6) Uani 0.758(4) 1 d D U P B -3
H66A H -1.6956 0.9424 1.0303 0.512 Uiso 0.758(4) 1 calc R U P B -3
H66B H -1.6988 0.8534 1.0792 0.512 Uiso 0.758(4) 1 calc R U P B -3
H66C H -1.6562 0.8717 0.9973 0.512 Uiso 0.758(4) 1 calc R U P B -3
C67 C -0.5021(8) 1.0426(4) 0.7679(4) 0.152(2) Uani 0.758(4) 1 d D U P B -3
H67A H -0.4316 1.0401 0.7261 0.182 Uiso 0.758(4) 1 calc R U P B -3
H67B H -0.4449 1.0242 0.8071 0.182 Uiso 0.758(4) 1 calc R U P B -3
C68 C -0.5532(8) 1.1298(4) 0.7587(4) 0.179(3) Uani 0.758(4) 1 d D U P B -3
H68A H -0.6214 1.1489 0.7238 0.215 Uiso 0.758(4) 1 calc R U P B -3
H68B H -0.6075 1.1360 0.8029 0.215 Uiso 0.758(4) 1 calc R U P B -3
C69 C -0.4199(9) 1.1790(4) 0.7352(4) 0.175(3) Uani 0.758(4) 1 d D U P B -3
H69A H -0.3640 1.1704 0.6921 0.210 Uiso 0.758(4) 1 calc R U P B -3
H69B H -0.3537 1.1601 0.7709 0.210 Uiso 0.758(4) 1 calc R U P B -3
C70 C -0.4632(10) 1.2723(5) 0.7216(5) 0.204(3) Uani 0.758(4) 1 d D U P B -3
H70A H -0.5299 1.2909 0.6861 0.245 Uiso 0.758(4) 1 calc R U P B -3
H70B H -0.5193 1.2807 0.7648 0.245 Uiso 0.758(4) 1 calc R U P B -3
C71 C -0.3287(12) 1.3245(6) 0.6973(7) 0.229(4) Uani 0.758(4) 1 d D U P B -3
H71A H -0.2742 1.3145 0.7367 0.275 Uiso 0.758(4) 1 calc R U P B -3
H71B H -0.2605 1.3079 0.6605 0.275 Uiso 0.758(4) 1 calc R U P B -3
C72 C -0.3733(10) 1.4155(5) 0.6693(4) 0.231(4) Uani 0.758(4) 1 d D U P B -3
H72A H -0.4795 1.4246 0.6666 0.347 Uiso 0.758(4) 1 calc R U P B -3
H72B H -0.3177 1.4368 0.6232 0.347 Uiso 0.758(4) 1 calc R U P B -3
H72C H -0.3505 1.4415 0.7006 0.347 Uiso 0.758(4) 1 calc R U P B -3
C57A C -0.555(3) 0.8901(14) 0.7765(17) 0.084(5) Uani 0.242(4) 1 d D U P B -4
H57C H -0.5355 0.8784 0.8245 0.101 Uiso 0.242(4) 1 calc R U P B -4
H57D H -0.5928 0.8431 0.7732 0.101 Uiso 0.242(4) 1 calc R U P B -4
C58A C -0.6727(16) 0.9579(8) 0.7623(8) 0.093(4) Uani 0.242(4) 1 d D U P B -4
H58A H -0.6954 0.9635 0.7154 0.111 Uiso 0.242(4) 1 calc R U P B -4
C59A C -0.8163(16) 0.9328(11) 0.8129(9) 0.115(5) Uani 0.242(4) 1 d D U P B -4
H59C H -0.8320 0.8793 0.8140 0.138 Uiso 0.242(4) 1 calc R U P B -4
H59D H -0.8016 0.9300 0.8599 0.138 Uiso 0.242(4) 1 calc R U P B -4
C60A C -0.9498(15) 0.9845(9) 0.7961(8) 0.123(4) Uani 0.242(4) 1 d D U P B -4
H60C H -0.9499 1.0018 0.7456 0.147 Uiso 0.242(4) 1 calc R U P B -4
H60D H -0.9524 1.0316 0.8110 0.147 Uiso 0.242(4) 1 calc R U P B -4
C61A C -1.0848(15) 0.9406(9) 0.8326(7) 0.111(4) Uani 0.242(4) 1 d D U P B -4
H61C H -1.0764 0.8923 0.8187 0.133 Uiso 0.242(4) 1 calc R U P B -4
H61D H -1.1731 0.9738 0.8154 0.133 Uiso 0.242(4) 1 calc R U P B -4
C62A C -1.113(2) 0.9165(17) 0.9126(8) 0.096(5) Uani 0.242(4) 1 d D U P B -4
H62C H -1.0943 0.9606 0.9278 0.115 Uiso 0.242(4) 1 calc R U P B -4
H62D H -1.0425 0.8709 0.9312 0.115 Uiso 0.242(4) 1 calc R U P B -4
C63A C -1.2732(18) 0.8947(13) 0.9418(8) 0.126(5) Uani 0.242(4) 1 d D U P B -4
H63C H -1.2948 0.8517 0.9260 0.151 Uiso 0.242(4) 1 calc R U P B -4
H63D H -1.3451 0.9408 0.9265 0.151 Uiso 0.242(4) 1 calc R U P B -4
C64A C -1.283(3) 0.8678(15) 1.0221(9) 0.167(6) Uani 0.242(4) 1 d D U P B -4
H64C H -1.1935 0.8306 1.0317 0.200 Uiso 0.242(4) 1 calc R U P B -4
H64D H -1.2658 0.9150 1.0332 0.200 Uiso 0.242(4) 1 calc R U P B -4
C65A C -1.398(3) 0.8331(17) 1.0743(12) 0.212(7) Uani 0.242(4) 1 d D U P B -4
H65C H -1.3843 0.7767 1.0775 0.255 Uiso 0.242(4) 1 calc R U P B -4
H65D H -1.4901 0.8545 1.0545 0.255 Uiso 0.242(4) 1 calc R U P B -4
C66A C -1.434(4) 0.835(2) 1.1516(13) 0.316(12) Uani 0.242(4) 1 d D U P B -4
H66D H -1.3421 0.8329 1.1694 0.474 Uiso 0.242(4) 1 calc R U P B -4
H66E H -1.4879 0.7896 1.1800 0.474 Uiso 0.242(4) 1 calc R U P B -4
H66F H -1.4958 0.8835 1.1534 0.474 Uiso 0.242(4) 1 calc R U P B -4
C67A C -0.634(3) 1.0395(11) 0.7583(12) 0.178(8) Uani 0.242(4) 1 d D U P B -4
H67C H -0.5558 1.0561 0.7183 0.213 Uiso 0.242(4) 1 calc R U P B -4
H67D H -0.7228 1.0770 0.7486 0.213 Uiso 0.242(4) 1 calc R U P B -4
C68A C -0.585(3) 1.0471(14) 0.8188(11) 0.193(7) Uani 0.242(4) 1 d D U P B -4
H68C H -0.5538 0.9952 0.8501 0.232 Uiso 0.242(4) 1 calc R U P B -4
H68D H -0.6629 1.0749 0.8446 0.232 Uiso 0.242(4) 1 calc R U P B -4
C69A C -0.448(3) 1.0983(15) 0.7831(15) 0.223(7) Uani 0.242(4) 1 d D U P B -4
H69C H -0.3776 1.0862 0.8168 0.268 Uiso 0.242(4) 1 calc R U P B -4
H69D H -0.3966 1.0806 0.7434 0.268 Uiso 0.242(4) 1 calc R U P B -4
C70A C -0.481(3) 1.1863(15) 0.758(2) 0.218(8) Uani 0.242(4) 1 d D U P B -4
H70C H -0.5669 1.2006 0.7892 0.261 Uiso 0.242(4) 1 calc R U P B -4
H70D H -0.5126 1.1994 0.7118 0.261 Uiso 0.242(4) 1 calc R U P B -4
C71A C -0.359(3) 1.2407(15) 0.7504(14) 0.217(8) Uani 0.242(4) 1 d D U P B -4
H71C H -0.3621 1.2510 0.7950 0.260 Uiso 0.242(4) 1 calc R U P B -4
H71D H -0.2605 1.2139 0.7393 0.260 Uiso 0.242(4) 1 calc R U P B -4
C72A C -0.380(3) 1.3192(16) 0.6935(18) 0.175(9) Uani 0.242(4) 1 d D U P B -4
H72D H -0.4737 1.3222 0.6764 0.262 Uiso 0.242(4) 1 calc R U P B -4
H72E H -0.2981 1.3227 0.6553 0.262 Uiso 0.242(4) 1 calc R U P B -4
H72F H -0.3822 1.3628 0.7123 0.262 Uiso 0.242(4) 1 calc R U P B -4
B1 B 0.3644(6) 0.6489(3) 0.8515(3) 0.1092(15) Uani 1 1 d . . . . .
B2 B 0.1088(6) 0.8500(3) 0.6544(2) 0.0995(14) 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
F1 B1 1.399(6) . ?
F2 B1 1.406(5) . ?
F3 B2 1.401(5) . ?
F4 B2 1.371(5) . ?
O1 C4 1.349(4) . ?
O1 C21A 1.453(5) . ?
O1 C21 1.453(5) . ?
O2 C40 1.344(4) . ?
O2 C57A 1.42(3) . ?
O2 C57 1.473(11) . ?
N1 C5 1.350(4) . ?
N1 C1 1.357(4) . ?
N1 B1 1.540(6) . ?
N2 C6 1.306(4) . ?
N2 C5 1.354(4) . ?
N3 C6 1.406(4) . ?
N3 C8 1.415(4) . ?
N3 B1 1.509(5) . ?
N4 C37 1.365(4) . ?
N4 C41 1.372(4) . ?
N4 B2 1.560(5) . ?
N5 C42 1.321(4) . ?
N5 C41 1.355(4) . ?
N6 C42 1.378(4) . ?
N6 C44 1.404(4) . ?
N6 B2 1.519(5) . ?
C1 C2 1.353(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.376(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.363(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.437(5) . ?
C6 C7 1.431(4) . ?
C7 C8 1.388(4) 2_667 ?
C7 C7 1.422(6) 2_667 ?
C8 C7 1.388(4) 2_667 ?
C8 C9 1.458(5) . ?
C9 C10 1.386(4) . ?
C9 C14 1.406(5) . ?
C10 C11 1.379(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(5) . ?
C12 C15 1.492(5) . ?
C13 C14 1.375(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.354(5) . ?
C15 C16 1.381(5) . ?
C16 C17 1.373(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.367(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.465(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C31 1.520(12) . ?
C22 C23 1.530(11) . ?
C22 H22 1.0000 . ?
C23 C24 1.459(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.526(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.469(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.475(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.480(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.444(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.600(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.490(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.471(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.432(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.573(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.465(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C21A C22A 1.491(12) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A C23A 1.499(13) . ?
C22A C31A 1.609(14) . ?
C22A H22A 1.0000 . ?
C23A C24A 1.644(16) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24A C25A 1.566(16) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C25A C26A 1.477(15) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26A C27A 1.574(16) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27A C28A 1.565(16) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28A C29A 1.503(17) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A C30A 1.532(17) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A C32A 1.446(15) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A C33A 1.474(15) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A C34A 1.373(16) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A C35A 1.605(16) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A C36A 1.560(18) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37 C38 1.353(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.404(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.419(5) . ?
C42 C43 1.446(4) . ?
C43 C44 1.373(4) 2_576 ?
C43 C43 1.430(6) 2_576 ?
C44 C43 1.373(4) 2_576 ?
C44 C45 1.456(5) . ?
C45 C46 1.387(4) . ?
C45 C50 1.401(4) . ?
C46 C47 1.365(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.397(5) . ?
C48 C51 1.476(5) . ?
C49 C50 1.391(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.356(5) . ?
C51 C52 1.394(5) . ?
C52 C53 1.388(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.364(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.371(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.396(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.506(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C67 1.497(9) . ?
C58 C59 1.528(8) . ?
C58 H58 1.0000 . ?
C59 C60 1.513(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.545(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.482(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.621(12) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.407(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.496(12) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.592(12) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.537(8) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.536(8) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.617(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.577(11) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.575(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C57A C58A 1.508(17) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C58A C67A 1.537(16) . ?
C58A C59A 1.554(15) . ?
C58A H58A 1.0000 . ?
C59A C60A 1.458(16) . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C60A C61A 1.518(14) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C61A C62A 1.548(16) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C62A C63A 1.551(17) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C63A C64A 1.561(17) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C64A C65A 1.422(16) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C65A C66A 1.580(18) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C67A C68A 1.457(17) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C68A C69A 1.600(18) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C69A C70A 1.507(18) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C70A C71A 1.556(18) . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?
C71A C72A 1.538(18) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O1 C21A 115.0(4) . . ?
C4 O1 C21 115.0(4) . . ?
C40 O2 C57A 120.8(10) . . ?
C40 O2 C57 117.0(4) . . ?
C5 N1 C1 121.3(4) . . ?
C5 N1 B1 121.0(3) . . ?
C1 N1 B1 117.5(4) . . ?
C6 N2 C5 118.7(4) . . ?
C6 N3 C8 109.8(3) . . ?
C6 N3 B1 118.8(3) . . ?
C8 N3 B1 131.4(4) . . ?
C37 N4 C41 120.0(3) . . ?
C37 N4 B2 117.4(3) . . ?
C41 N4 B2 122.4(3) . . ?
C42 N5 C41 118.8(3) . . ?
C42 N6 C44 110.0(3) . . ?
C42 N6 B2 120.7(3) . . ?
C44 N6 B2 129.0(3) . . ?
C2 C1 N1 120.7(4) . . ?
C2 C1 H1 119.6 . . ?
N1 C1 H1 119.6 . . ?
C1 C2 C3 121.2(4) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 118.5(5) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
O1 C4 C3 125.8(5) . . ?
O1 C4 C5 113.7(4) . . ?
C3 C4 C5 120.5(5) . . ?
N1 C5 N2 124.1(4) . . ?
N1 C5 C4 117.8(4) . . ?
N2 C5 C4 118.1(4) . . ?
N2 C6 N3 125.8(3) . . ?
N2 C6 C7 127.3(4) . . ?
N3 C6 C7 106.9(4) . . ?
C8 C7 C7 109.9(4) 2_667 2_667 ?
C8 C7 C6 143.3(3) 2_667 . ?
C7 C7 C6 106.7(4) 2_667 . ?
C7 C8 N3 106.7(3) 2_667 . ?
C7 C8 C9 128.6(3) 2_667 . ?
N3 C8 C9 124.7(3) . . ?
C10 C9 C14 117.9(4) . . ?
C10 C9 C8 123.6(4) . . ?
C14 C9 C8 118.5(4) . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 122.5(4) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C13 C12 C11 116.5(4) . . ?
C13 C12 C15 121.6(4) . . ?
C11 C12 C15 121.8(4) . . ?
C14 C13 C12 121.5(4) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C9 121.1(4) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
C20 C15 C16 119.4(5) . . ?
C20 C15 C12 121.0(4) . . ?
C16 C15 C12 119.5(4) . . ?
C17 C16 C15 121.1(5) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C16 119.3(5) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 120.2(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 120.0(5) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 120.0(5) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
O1 C21 C22 109.1(6) . . ?
O1 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
O1 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C21 C22 C31 115.1(9) . . ?
C21 C22 C23 111.7(8) . . ?
C31 C22 C23 111.8(9) . . ?
C21 C22 H22 105.8 . . ?
C31 C22 H22 105.8 . . ?
C23 C22 H22 105.8 . . ?
C24 C23 C22 124.3(10) . . ?
C24 C23 H23A 106.3 . . ?
C22 C23 H23A 106.3 . . ?
C24 C23 H23B 106.3 . . ?
C22 C23 H23B 106.3 . . ?
H23A C23 H23B 106.4 . . ?
C23 C24 C25 120.4(11) . . ?
C23 C24 H24A 107.2 . . ?
C25 C24 H24A 107.2 . . ?
C23 C24 H24B 107.2 . . ?
C25 C24 H24B 107.2 . . ?
H24A C24 H24B 106.9 . . ?
C26 C25 C24 115.2(11) . . ?
C26 C25 H25A 108.5 . . ?
C24 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
C24 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 C27 117.2(11) . . ?
C25 C26 H26A 108.0 . . ?
C27 C26 H26A 108.0 . . ?
C25 C26 H26B 108.0 . . ?
C27 C26 H26B 108.0 . . ?
H26A C26 H26B 107.2 . . ?
C26 C27 C28 117.5(9) . . ?
C26 C27 H27A 107.9 . . ?
C28 C27 H27A 107.9 . . ?
C26 C27 H27B 107.9 . . ?
C28 C27 H27B 107.9 . . ?
H27A C27 H27B 107.2 . . ?
C29 C28 C27 107.5(9) . . ?
C29 C28 H28A 110.2 . . ?
C27 C28 H28A 110.2 . . ?
C29 C28 H28B 110.2 . . ?
C27 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
C28 C29 C30 102.6(9) . . ?
C28 C29 H29A 111.2 . . ?
C30 C29 H29A 111.2 . . ?
C28 C29 H29B 111.2 . . ?
C30 C29 H29B 111.2 . . ?
H29A C29 H29B 109.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C22 116.6(10) . . ?
C32 C31 H31A 108.1 . . ?
C22 C31 H31A 108.1 . . ?
C32 C31 H31B 108.1 . . ?
C22 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
C33 C32 C31 115.9(10) . . ?
C33 C32 H32A 108.3 . . ?
C31 C32 H32A 108.3 . . ?
C33 C32 H32B 108.3 . . ?
C31 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C34 C33 C32 115.7(11) . . ?
C34 C33 H33A 108.4 . . ?
C32 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C32 C33 H33B 108.4 . . ?
H33A C33 H33B 107.4 . . ?
C33 C34 C35 106.7(11) . . ?
C33 C34 H34A 110.4 . . ?
C35 C34 H34A 110.4 . . ?
C33 C34 H34B 110.4 . . ?
C35 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
C36 C35 C34 107.8(11) . . ?
C36 C35 H35A 110.2 . . ?
C34 C35 H35A 110.2 . . ?
C36 C35 H35B 110.2 . . ?
C34 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C21A C22A 106.9(7) . . ?
O1 C21A H21C 110.3 . . ?
C22A C21A H21C 110.3 . . ?
O1 C21A H21D 110.3 . . ?
C22A C21A H21D 110.3 . . ?
H21C C21A H21D 108.6 . . ?
C21A C22A C23A 113.1(10) . . ?
C21A C22A C31A 109.9(10) . . ?
C23A C22A C31A 104.2(11) . . ?
C21A C22A H22A 109.8 . . ?
C23A C22A H22A 109.8 . . ?
C31A C22A H22A 109.8 . . ?
C22A C23A C24A 111.0(11) . . ?
C22A C23A H23C 109.4 . . ?
C24A C23A H23C 109.4 . . ?
C22A C23A H23D 109.4 . . ?
C24A C23A H23D 109.4 . . ?
H23C C23A H23D 108.0 . . ?
C25A C24A C23A 107.1(13) . . ?
C25A C24A H24C 110.3 . . ?
C23A C24A H24C 110.3 . . ?
C25A C24A H24D 110.3 . . ?
C23A C24A H24D 110.3 . . ?
H24C C24A H24D 108.5 . . ?
C26A C25A C24A 129.5(17) . . ?
C26A C25A H25C 104.9 . . ?
C24A C25A H25C 104.9 . . ?
C26A C25A H25D 104.9 . . ?
C24A C25A H25D 104.9 . . ?
H25C C25A H25D 105.8 . . ?
C25A C26A C27A 124.2(16) . . ?
C25A C26A H26C 106.3 . . ?
C27A C26A H26C 106.3 . . ?
C25A C26A H26D 106.3 . . ?
C27A C26A H26D 106.3 . . ?
H26C C26A H26D 106.4 . . ?
C28A C27A C26A 108.7(16) . . ?
C28A C27A H27C 109.9 . . ?
C26A C27A H27C 109.9 . . ?
C28A C27A H27D 109.9 . . ?
C26A C27A H27D 109.9 . . ?
H27C C27A H27D 108.3 . . ?
C29A C28A C27A 117.2(18) . . ?
C29A C28A H28C 108.0 . . ?
C27A C28A H28C 108.0 . . ?
C29A C28A H28D 108.0 . . ?
C27A C28A H28D 108.0 . . ?
H28C C28A H28D 107.2 . . ?
C28A C29A C30A 121(2) . . ?
C28A C29A H29C 107.2 . . ?
C30A C29A H29C 107.2 . . ?
C28A C29A H29D 107.2 . . ?
C30A C29A H29D 107.2 . . ?
H29C C29A H29D 106.8 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C32A C31A C22A 108.7(12) . . ?
C32A C31A H31C 110.0 . . ?
C22A C31A H31C 110.0 . . ?
C32A C31A H31D 110.0 . . ?
C22A C31A H31D 110.0 . . ?
H31C C31A H31D 108.3 . . ?
C31A C32A C33A 115.4(15) . . ?
C31A C32A H32C 108.4 . . ?
C33A C32A H32C 108.4 . . ?
C31A C32A H32D 108.4 . . ?
C33A C32A H32D 108.4 . . ?
H32C C32A H32D 107.5 . . ?
C34A C33A C32A 122.2(18) . . ?
C34A C33A H33C 106.8 . . ?
C32A C33A H33C 106.8 . . ?
C34A C33A H33D 106.8 . . ?
C32A C33A H33D 106.8 . . ?
H33C C33A H33D 106.6 . . ?
C33A C34A C35A 125.0(17) . . ?
C33A C34A H34C 106.1 . . ?
C35A C34A H34C 106.1 . . ?
C33A C34A H34D 106.1 . . ?
C35A C34A H34D 106.1 . . ?
H34C C34A H34D 106.3 . . ?
C36A C35A C34A 110.3(16) . . ?
C36A C35A H35C 109.6 . . ?
C34A C35A H35C 109.6 . . ?
C36A C35A H35D 109.6 . . ?
C34A C35A H35D 109.6 . . ?
H35C C35A H35D 108.1 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C38 C37 N4 121.7(4) . . ?
C38 C37 H37 119.2 . . ?
N4 C37 H37 119.2 . . ?
C37 C38 C39 119.7(3) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C40 C39 C38 119.7(4) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
O2 C40 C39 126.1(4) . . ?
O2 C40 C41 114.7(3) . . ?
C39 C40 C41 119.2(4) . . ?
N5 C41 N4 122.4(3) . . ?
N5 C41 C40 118.0(4) . . ?
N4 C41 C40 119.5(3) . . ?
N5 C42 N6 126.3(3) . . ?
N5 C42 C43 126.2(3) . . ?
N6 C42 C43 107.4(3) . . ?
C44 C43 C43 109.7(4) 2_576 2_576 ?
C44 C43 C42 144.9(3) 2_576 . ?
C43 C43 C42 105.4(4) 2_576 . ?
C43 C44 N6 107.5(3) 2_576 . ?
C43 C44 C45 127.5(3) 2_576 . ?
N6 C44 C45 125.0(3) . . ?
C46 C45 C50 117.4(4) . . ?
C46 C45 C44 120.0(4) . . ?
C50 C45 C44 122.4(4) . . ?
C47 C46 C45 121.8(4) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C46 C47 C48 121.6(4) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C47 C48 C49 117.5(4) . . ?
C47 C48 C51 122.3(4) . . ?
C49 C48 C51 120.2(5) . . ?
C50 C49 C48 120.9(4) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C45 120.7(4) . . ?
C49 C50 H50 119.6 . . ?
C45 C50 H50 119.6 . . ?
C56 C51 C52 117.4(4) . . ?
C56 C51 C48 121.7(4) . . ?
C52 C51 C48 120.9(4) . . ?
C53 C52 C51 121.2(4) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C54 C53 C52 120.0(5) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 119.7(5) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C54 C55 C56 119.6(5) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C51 C56 C55 122.0(4) . . ?
C51 C56 H56 119.0 . . ?
C55 C56 H56 119.0 . . ?
O2 C57 C58 107.6(8) . . ?
O2 C57 H57A 110.2 . . ?
C58 C57 H57A 110.2 . . ?
O2 C57 H57B 110.2 . . ?
C58 C57 H57B 110.2 . . ?
H57A C57 H57B 108.5 . . ?
C67 C58 C57 113.4(7) . . ?
C67 C58 C59 115.6(7) . . ?
C57 C58 C59 104.5(7) . . ?
C67 C58 H58 107.7 . . ?
C57 C58 H58 107.7 . . ?
C59 C58 H58 107.7 . . ?
C60 C59 C58 115.4(8) . . ?
C60 C59 H59A 108.4 . . ?
C58 C59 H59A 108.4 . . ?
C60 C59 H59B 108.4 . . ?
C58 C59 H59B 108.4 . . ?
H59A C59 H59B 107.5 . . ?
C59 C60 C61 115.0(8) . . ?
C59 C60 H60A 108.5 . . ?
C61 C60 H60A 108.5 . . ?
C59 C60 H60B 108.5 . . ?
C61 C60 H60B 108.5 . . ?
H60A C60 H60B 107.5 . . ?
C62 C61 C60 113.5(9) . . ?
C62 C61 H61A 108.9 . . ?
C60 C61 H61A 108.9 . . ?
C62 C61 H61B 108.9 . . ?
C60 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
C61 C62 C63 106.0(9) . . ?
C61 C62 H62A 110.5 . . ?
C63 C62 H62A 110.5 . . ?
C61 C62 H62B 110.5 . . ?
C63 C62 H62B 110.5 . . ?
H62A C62 H62B 108.7 . . ?
C64 C63 C62 114.8(12) . . ?
C64 C63 H63A 108.6 . . ?
C62 C63 H63A 108.6 . . ?
C64 C63 H63B 108.6 . . ?
C62 C63 H63B 108.6 . . ?
H63A C63 H63B 107.5 . . ?
C63 C64 C65 118.3(12) . . ?
C63 C64 H64A 107.7 . . ?
C65 C64 H64A 107.7 . . ?
C63 C64 H64B 107.7 . . ?
C65 C64 H64B 107.7 . . ?
H64A C64 H64B 107.1 . . ?
C64 C65 C66 114.0(11) . . ?
C64 C65 H65A 108.8 . . ?
C66 C65 H65A 108.8 . . ?
C64 C65 H65B 108.8 . . ?
C66 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C58 C67 C68 121.7(7) . . ?
C58 C67 H67A 106.9 . . ?
C68 C67 H67A 106.9 . . ?
C58 C67 H67B 106.9 . . ?
C68 C67 H67B 106.9 . . ?
H67A C67 H67B 106.7 . . ?
C69 C68 C67 110.5(6) . . ?
C69 C68 H68A 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 108.1 . . ?
C68 C69 C70 114.2(6) . . ?
C68 C69 H69A 108.7 . . ?
C70 C69 H69A 108.7 . . ?
C68 C69 H69B 108.7 . . ?
C70 C69 H69B 108.7 . . ?
H69A C69 H69B 107.6 . . ?
C71 C70 C69 115.4(8) . . ?
C71 C70 H70A 108.4 . . ?
C69 C70 H70A 108.4 . . ?
C71 C70 H70B 108.4 . . ?
C69 C70 H70B 108.4 . . ?
H70A C70 H70B 107.5 . . ?
C72 C71 C70 114.5(8) . . ?
C72 C71 H71A 108.6 . . ?
C70 C71 H71A 108.6 . . ?
C72 C71 H71B 108.6 . . ?
C70 C71 H71B 108.6 . . ?
H71A C71 H71B 107.6 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O2 C57A C58A 114.5(19) . . ?
O2 C57A H57C 108.6 . . ?
C58A C57A H57C 108.6 . . ?
O2 C57A H57D 108.6 . . ?
C58A C57A H57D 108.6 . . ?
H57C C57A H57D 107.6 . . ?
C57A C58A C67A 118.2(16) . . ?
C57A C58A C59A 108.3(15) . . ?
C67A C58A C59A 113.0(14) . . ?
C57A C58A H58A 105.4 . . ?
C67A C58A H58A 105.4 . . ?
C59A C58A H58A 105.4 . . ?
C60A C59A C58A 115.2(13) . . ?
C60A C59A H59C 108.5 . . ?
C58A C59A H59C 108.5 . . ?
C60A C59A H59D 108.5 . . ?
C58A C59A H59D 108.5 . . ?
H59C C59A H59D 107.5 . . ?
C59A C60A C61A 109.4(12) . . ?
C59A C60A H60C 109.8 . . ?
C61A C60A H60C 109.8 . . ?
C59A C60A H60D 109.8 . . ?
C61A C60A H60D 109.8 . . ?
H60C C60A H60D 108.2 . . ?
C60A C61A C62A 117.2(12) . . ?
C60A C61A H61C 108.0 . . ?
C62A C61A H61C 108.0 . . ?
C60A C61A H61D 108.0 . . ?
C62A C61A H61D 108.0 . . ?
H61C C61A H61D 107.2 . . ?
C61A C62A C63A 111.6(13) . . ?
C61A C62A H62C 109.3 . . ?
C63A C62A H62C 109.3 . . ?
C61A C62A H62D 109.3 . . ?
C63A C62A H62D 109.3 . . ?
H62C C62A H62D 108.0 . . ?
C62A C63A C64A 105.8(16) . . ?
C62A C63A H63C 110.6 . . ?
C64A C63A H63C 110.6 . . ?
C62A C63A H63D 110.6 . . ?
C64A C63A H63D 110.6 . . ?
H63C C63A H63D 108.7 . . ?
C65A C64A C63A 130(2) . . ?
C65A C64A H64C 104.8 . . ?
C63A C64A H64C 104.8 . . ?
C65A C64A H64D 104.8 . . ?
C63A C64A H64D 104.8 . . ?
H64C C64A H64D 105.8 . . ?
C64A C65A C66A 128(2) . . ?
C64A C65A H65C 105.2 . . ?
C66A C65A H65C 105.2 . . ?
C64A C65A H65D 105.2 . . ?
C66A C65A H65D 105.2 . . ?
H65C C65A H65D 105.9 . . ?
C65A C66A H66D 109.5 . . ?
C65A C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
C65A C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C68A C67A C58A 117.3(16) . . ?
C68A C67A H67C 108.0 . . ?
C58A C67A H67C 108.0 . . ?
C68A C67A H67D 108.0 . . ?
C58A C67A H67D 108.0 . . ?
H67C C67A H67D 107.2 . . ?
C67A C68A C69A 100.9(18) . . ?
C67A C68A H68C 111.6 . . ?
C69A C68A H68C 111.6 . . ?
C67A C68A H68D 111.6 . . ?
C69A C68A H68D 111.6 . . ?
H68C C68A H68D 109.4 . . ?
C70A C69A C68A 117(2) . . ?
C70A C69A H69C 108.0 . . ?
C68A C69A H69C 108.0 . . ?
C70A C69A H69D 108.0 . . ?
C68A C69A H69D 108.0 . . ?
H69C C69A H69D 107.2 . . ?
C69A C70A C71A 120(2) . . ?
C69A C70A H70C 107.4 . . ?
C71A C70A H70C 107.4 . . ?
C69A C70A H70D 107.4 . . ?
C71A C70A H70D 107.4 . . ?
H70C C70A H70D 106.9 . . ?
C72A C71A C70A 111.3(19) . . ?
C72A C71A H71C 109.4 . . ?
C70A C71A H71C 109.4 . . ?
C72A C71A H71D 109.4 . . ?
C70A C71A H71D 109.4 . . ?
H71C C71A H71D 108.0 . . ?
C71A C72A H72D 109.5 . . ?
C71A C72A H72E 109.5 . . ?
H72D C72A H72E 109.5 . . ?
C71A C72A H72F 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
F1 B1 F2 107.7(4) . . ?
F1 B1 N3 112.0(4) . . ?
F2 B1 N3 111.9(4) . . ?
F1 B1 N1 107.4(4) . . ?
F2 B1 N1 107.4(4) . . ?
N3 B1 N1 110.2(4) . . ?
F4 B2 F3 108.3(4) . . ?
F4 B2 N6 112.4(4) . . ?
F3 B2 N6 113.3(4) . . ?
F4 B2 N4 108.8(4) . . ?
F3 B2 N4 105.6(3) . . ?
N6 B2 N4 108.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.9(6) . . . . ?
B1 N1 C1 C2 175.8(4) . . . . ?
N1 C1 C2 C3 0.5(7) . . . . ?
C1 C2 C3 C4 -1.5(7) . . . . ?
C21A O1 C4 C3 1.0(6) . . . . ?
C21 O1 C4 C3 1.0(6) . . . . ?
C21A O1 C4 C5 -179.5(4) . . . . ?
C21 O1 C4 C5 -179.5(4) . . . . ?
C2 C3 C4 O1 -179.4(4) . . . . ?
C2 C3 C4 C5 1.2(7) . . . . ?
C1 N1 C5 N2 179.8(3) . . . . ?
B1 N1 C5 N2 5.0(6) . . . . ?
C1 N1 C5 C4 -1.1(5) . . . . ?
B1 N1 C5 C4 -175.9(4) . . . . ?
C6 N2 C5 N1 4.1(6) . . . . ?
C6 N2 C5 C4 -175.0(4) . . . . ?
O1 C4 C5 N1 -179.4(3) . . . . ?
C3 C4 C5 N1 0.0(6) . . . . ?
O1 C4 C5 N2 -0.3(5) . . . . ?
C3 C4 C5 N2 179.2(4) . . . . ?
C5 N2 C6 N3 -4.9(6) . . . . ?
C5 N2 C6 C7 172.7(3) . . . . ?
C8 N3 C6 N2 176.3(3) . . . . ?
B1 N3 C6 N2 -3.5(6) . . . . ?
C8 N3 C6 C7 -1.7(4) . . . . ?
B1 N3 C6 C7 178.5(4) . . . . ?
N2 C6 C7 C8 0.7(8) . . . 2_667 ?
N3 C6 C7 C8 178.6(5) . . . 2_667 ?
N2 C6 C7 C7 -175.5(4) . . . 2_667 ?
N3 C6 C7 C7 2.5(5) . . . 2_667 ?
C6 N3 C8 C7 0.2(4) . . . 2_667 ?
B1 N3 C8 C7 -180.0(4) . . . 2_667 ?
C6 N3 C8 C9 -179.5(3) . . . . ?
B1 N3 C8 C9 0.3(6) . . . . ?
C7 C8 C9 C10 153.0(4) 2_667 . . . ?
N3 C8 C9 C10 -27.4(5) . . . . ?
C7 C8 C9 C14 -27.4(6) 2_667 . . . ?
N3 C8 C9 C14 152.2(3) . . . . ?
C14 C9 C10 C11 -3.3(5) . . . . ?
C8 C9 C10 C11 176.3(3) . . . . ?
C9 C10 C11 C12 -0.7(6) . . . . ?
C10 C11 C12 C13 3.9(5) . . . . ?
C10 C11 C12 C15 -175.4(4) . . . . ?
C11 C12 C13 C14 -3.0(5) . . . . ?
C15 C12 C13 C14 176.3(3) . . . . ?
C12 C13 C14 C9 -1.0(6) . . . . ?
C10 C9 C14 C13 4.2(5) . . . . ?
C8 C9 C14 C13 -175.4(3) . . . . ?
C13 C12 C15 C20 26.2(6) . . . . ?
C11 C12 C15 C20 -154.5(4) . . . . ?
C13 C12 C15 C16 -150.3(4) . . . . ?
C11 C12 C15 C16 29.0(5) . . . . ?
C20 C15 C16 C17 2.4(6) . . . . ?
C12 C15 C16 C17 178.9(4) . . . . ?
C15 C16 C17 C18 -0.9(7) . . . . ?
C16 C17 C18 C19 -0.9(7) . . . . ?
C17 C18 C19 C20 1.1(7) . . . . ?
C16 C15 C20 C19 -2.0(6) . . . . ?
C12 C15 C20 C19 -178.5(4) . . . . ?
C18 C19 C20 C15 0.3(7) . . . . ?
C4 O1 C21 C22 -160.5(7) . . . . ?
O1 C21 C22 C31 51.6(12) . . . . ?
O1 C21 C22 C23 -179.5(8) . . . . ?
C21 C22 C23 C24 42.2(17) . . . . ?
C31 C22 C23 C24 172.8(12) . . . . ?
C22 C23 C24 C25 168.2(11) . . . . ?
C23 C24 C25 C26 164.3(13) . . . . ?
C24 C25 C26 C27 175.3(11) . . . . ?
C25 C26 C27 C28 -45.4(16) . . . . ?
C26 C27 C28 C29 -167.5(11) . . . . ?
C27 C28 C29 C30 -179.5(10) . . . . ?
C21 C22 C31 C32 -167.3(10) . . . . ?
C23 C22 C31 C32 63.9(14) . . . . ?
C22 C31 C32 C33 -169.2(11) . . . . ?
C31 C32 C33 C34 -70.3(17) . . . . ?
C32 C33 C34 C35 -161.6(11) . . . . ?
C33 C34 C35 C36 175.3(13) . . . . ?
C4 O1 C21A C22A 171.3(6) . . . . ?
O1 C21A C22A C23A -153.1(9) . . . . ?
O1 C21A C22A C31A 90.9(11) . . . . ?
C21A C22A C23A C24A -49.7(16) . . . . ?
C31A C22A C23A C24A 69.7(15) . . . . ?
C22A C23A C24A C25A 170.5(13) . . . . ?
C23A C24A C25A C26A 77(3) . . . . ?
C24A C25A C26A C27A 174(2) . . . . ?
C25A C26A C27A C28A 176(2) . . . . ?
C26A C27A C28A C29A 167(3) . . . . ?
C27A C28A C29A C30A -168(3) . . . . ?
C21A C22A C31A C32A -67.1(16) . . . . ?
C23A C22A C31A C32A 171.3(14) . . . . ?
C22A C31A C32A C33A 179.3(15) . . . . ?
C31A C32A C33A C34A 99(3) . . . . ?
C32A C33A C34A C35A 160(2) . . . . ?
C33A C34A C35A C36A 23(4) . . . . ?
C41 N4 C37 C38 1.6(5) . . . . ?
B2 N4 C37 C38 176.3(4) . . . . ?
N4 C37 C38 C39 -2.4(6) . . . . ?
C37 C38 C39 C40 0.4(6) . . . . ?
C57A O2 C40 C39 -1.9(14) . . . . ?
C57 O2 C40 C39 17.7(7) . . . . ?
C57A O2 C40 C41 178.7(13) . . . . ?
C57 O2 C40 C41 -161.8(6) . . . . ?
C38 C39 C40 O2 -177.0(3) . . . . ?
C38 C39 C40 C41 2.4(5) . . . . ?
C42 N5 C41 N4 1.4(5) . . . . ?
C42 N5 C41 C40 -176.3(3) . . . . ?
C37 N4 C41 N5 -176.3(3) . . . . ?
B2 N4 C41 N5 9.3(5) . . . . ?
C37 N4 C41 C40 1.3(5) . . . . ?
B2 N4 C41 C40 -173.1(4) . . . . ?
O2 C40 C41 N5 -6.0(5) . . . . ?
C39 C40 C41 N5 174.5(3) . . . . ?
O2 C40 C41 N4 176.2(3) . . . . ?
C39 C40 C41 N4 -3.3(5) . . . . ?
C41 N5 C42 N6 -7.6(5) . . . . ?
C41 N5 C42 C43 168.7(3) . . . . ?
C44 N6 C42 N5 176.2(3) . . . . ?
B2 N6 C42 N5 2.5(6) . . . . ?
C44 N6 C42 C43 -0.6(4) . . . . ?
B2 N6 C42 C43 -174.3(4) . . . . ?
N5 C42 C43 C44 1.2(7) . . . 2_576 ?
N6 C42 C43 C44 178.1(5) . . . 2_576 ?
N5 C42 C43 C43 -175.2(4) . . . 2_576 ?
N6 C42 C43 C43 1.7(4) . . . 2_576 ?
C42 N6 C44 C43 -0.8(4) . . . 2_576 ?
B2 N6 C44 C43 172.3(4) . . . 2_576 ?
C42 N6 C44 C45 179.0(3) . . . . ?
B2 N6 C44 C45 -8.0(6) . . . . ?
C43 C44 C45 C46 -35.2(5) 2_576 . . . ?
N6 C44 C45 C46 145.1(3) . . . . ?
C43 C44 C45 C50 140.1(4) 2_576 . . . ?
N6 C44 C45 C50 -39.6(5) . . . . ?
C50 C45 C46 C47 2.3(5) . . . . ?
C44 C45 C46 C47 177.9(3) . . . . ?
C45 C46 C47 C48 -1.7(5) . . . . ?
C46 C47 C48 C49 -0.6(5) . . . . ?
C46 C47 C48 C51 179.8(3) . . . . ?
C47 C48 C49 C50 2.4(5) . . . . ?
C51 C48 C49 C50 -178.0(3) . . . . ?
C48 C49 C50 C45 -1.8(5) . . . . ?
C46 C45 C50 C49 -0.6(5) . . . . ?
C44 C45 C50 C49 -176.0(3) . . . . ?
C47 C48 C51 C56 -149.2(4) . . . . ?
C49 C48 C51 C56 31.2(5) . . . . ?
C47 C48 C51 C52 30.0(5) . . . . ?
C49 C48 C51 C52 -149.6(4) . . . . ?
C56 C51 C52 C53 2.2(6) . . . . ?
C48 C51 C52 C53 -177.1(4) . . . . ?
C51 C52 C53 C54 0.2(7) . . . . ?
C52 C53 C54 C55 -2.3(7) . . . . ?
C53 C54 C55 C56 2.0(7) . . . . ?
C52 C51 C56 C55 -2.5(6) . . . . ?
C48 C51 C56 C55 176.7(4) . . . . ?
C54 C55 C56 C51 0.5(6) . . . . ?
C40 O2 C57 C58 146.7(6) . . . . ?
O2 C57 C58 C67 -51.8(10) . . . . ?
O2 C57 C58 C59 -178.4(7) . . . . ?
C67 C58 C59 C60 163.7(7) . . . . ?
C57 C58 C59 C60 -71.1(10) . . . . ?
C58 C59 C60 C61 177.6(7) . . . . ?
C59 C60 C61 C62 159.1(11) . . . . ?
C60 C61 C62 C63 175.2(9) . . . . ?
C61 C62 C63 C64 169.3(11) . . . . ?
C62 C63 C64 C65 -174.7(12) . . . . ?
C63 C64 C65 C66 178.3(11) . . . . ?
C57 C58 C67 C68 -178.5(8) . . . . ?
C59 C58 C67 C68 -58.0(10) . . . . ?
C58 C67 C68 C69 -170.7(7) . . . . ?
C67 C68 C69 C70 178.1(7) . . . . ?
C68 C69 C70 C71 -179.9(8) . . . . ?
C69 C70 C71 C72 167.6(8) . . . . ?
C40 O2 C57A C58A 170.4(12) . . . . ?
O2 C57A C58A C67A -53(3) . . . . ?
O2 C57A C58A C59A 176.6(17) . . . . ?
C57A C58A C59A C60A -166.8(18) . . . . ?
C67A C58A C59A C60A 60(2) . . . . ?
C58A C59A C60A C61A 160.7(15) . . . . ?
C59A C60A C61A C62A 66(2) . . . . ?
C60A C61A C62A C63A 163.5(18) . . . . ?
C61A C62A C63A C64A 177.1(18) . . . . ?
C62A C63A C64A C65A -172(3) . . . . ?
C63A C64A C65A C66A -155(3) . . . . ?
C57A C58A C67A C68A -58(3) . . . . ?
C59A C58A C67A C68A 70(2) . . . . ?
C58A C67A C68A C69A 136(2) . . . . ?
C67A C68A C69A C70A 85(3) . . . . ?
C68A C69A C70A C71A 155(3) . . . . ?
C69A C70A C71A C72A 152(3) . . . . ?
C6 N3 B1 F1 -108.4(4) . . . . ?
C8 N3 B1 F1 71.8(6) . . . . ?
C6 N3 B1 F2 130.6(4) . . . . ?
C8 N3 B1 F2 -49.2(6) . . . . ?
C6 N3 B1 N1 11.1(6) . . . . ?
C8 N3 B1 N1 -168.7(3) . . . . ?
C5 N1 B1 F1 110.2(4) . . . . ?
C1 N1 B1 F1 -64.8(5) . . . . ?
C5 N1 B1 F2 -134.2(4) . . . . ?
C1 N1 B1 F2 50.8(5) . . . . ?
C5 N1 B1 N3 -12.0(6) . . . . ?
C1 N1 B1 N3 173.0(3) . . . . ?
C42 N6 B2 F4 127.0(4) . . . . ?
C44 N6 B2 F4 -45.4(6) . . . . ?
C42 N6 B2 F3 -109.8(4) . . . . ?
C44 N6 B2 F3 77.8(5) . . . . ?
C42 N6 B2 N4 6.9(5) . . . . ?
C44 N6 B2 N4 -165.5(3) . . . . ?
C37 N4 B2 F4 50.6(5) . . . . ?
C41 N4 B2 F4 -134.8(3) . . . . ?
C37 N4 B2 F3 -65.5(4) . . . . ?
C41 N4 B2 F3 109.1(4) . . . . ?
C37 N4 B2 N6 172.9(3) . . . . ?
C41 N4 B2 N6 -12.5(5) . . . . ?

_refine_diff_density_max         0.281
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.049



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/dichloromethane'
####################################################################### 
# 
# 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_shelxl_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1572425'
_audit_update_record             
;
2017-09-04 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'(9,9-dimethylfluoren-2-yl)-phenyl-substituted pyrrolopyrrole aza-BODIPY'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H106 B2 F4 N6 O2'
_chemical_formula_sum            'C90 H106 B2 F4 N6 O2'
_chemical_formula_weight         1401.42

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

_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                   14.0940(6)
_cell_length_b                   18.3573(8)
_cell_length_c                   18.6826(9)
_cell_angle_alpha                61.093(4)
_cell_angle_beta                 67.847(5)
_cell_angle_gamma                71.552(5)
_cell_volume                     3865.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29604
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      68.18

_exptl_crystal_description       platelet
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             1500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.615
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Varimax 40 kV 30 mA Rotating anode'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            71441
_diffrn_reflns_av_unetI/netI     0.1016
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.027
_diffrn_reflns_theta_max         68.216
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             13901
_reflns_number_gt                4771
_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'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_publication_material  'CrystalStructure 4.1.1'
_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)+(0.0600P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13901
_refine_ls_number_parameters     1332
_refine_ls_number_restraints     1012
_refine_ls_R_factor_all          0.1698
_refine_ls_R_factor_gt           0.0962
_refine_ls_wR_factor_ref         0.2409
_refine_ls_wR_factor_gt          0.2158
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.142
_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
F1 F 0.16800(19) 0.28178(15) 0.18013(18) 0.0949(9) Uani 1 1 d . . . . .
F2 F 0.13817(18) 0.25782(15) 0.08368(17) 0.0897(8) Uani 1 1 d . . . . .
F3 F 0.26887(19) 0.74919(16) -0.02640(19) 0.0946(9) Uani 1 1 d . . . . .
F4 F 0.26491(19) 0.78526(16) -0.15975(19) 0.0953(9) Uani 1 1 d . . . . .
O1 O -0.2150(2) 0.4897(2) 0.1923(2) 0.0909(10) Uani 1 1 d . . . . .
O2 O 0.6115(2) 0.5240(2) -0.1457(2) 0.1043(11) Uani 1 1 d . . . . .
N1 N -0.0029(3) 0.3300(2) 0.1576(2) 0.0778(11) Uani 1 1 d . . . . .
N2 N -0.0154(3) 0.4770(2) 0.1123(3) 0.0788(11) Uani 1 1 d . . . . .
N3 N 0.1459(3) 0.4024(2) 0.0519(2) 0.0733(10) Uani 1 1 d . . . . .
N4 N 0.2452(3) 0.6411(2) -0.0522(2) 0.0761(11) Uani 1 1 d . . . . .
N5 N 0.4102(3) 0.5585(2) -0.0950(3) 0.0811(11) Uani 1 1 d . . . . .
N6 N 0.4151(3) 0.6953(3) -0.1166(3) 0.0815(11) Uani 1 1 d . . . . .
C1 C -0.0492(4) 0.2603(3) 0.2005(3) 0.0862(15) Uani 1 1 d . . . . .
H1 H -0.0082 0.2076 0.2024 0.103 Uiso 1 1 calc R U . . .
C2 C -0.1518(4) 0.2636(3) 0.2406(3) 0.0929(16) Uani 1 1 d . . . . .
H2 H -0.1828 0.2143 0.2694 0.111 Uiso 1 1 calc R U . . .
C3 C -0.2110(4) 0.3411(3) 0.2387(3) 0.0887(15) Uani 1 1 d . . . . .
H3 H -0.2831 0.3446 0.2668 0.106 Uiso 1 1 calc R U . . .
C4 C -0.1669(4) 0.4116(3) 0.1973(3) 0.0776(14) Uani 1 1 d . . . . .
C5 C -0.0586(4) 0.4068(3) 0.1549(3) 0.0763(13) Uani 1 1 d . . . . .
C6 C 0.0813(4) 0.4742(3) 0.0649(3) 0.0767(14) Uani 1 1 d . . . . .
C7 C 0.1442(4) 0.5400(3) 0.0192(3) 0.0745(13) Uani 1 1 d . . . . .
C8 C 0.1432(4) 0.6244(3) -0.0041(3) 0.0731(13) Uani 1 1 d . . . . .
C9 C 0.2456(4) 0.4213(3) 0.0019(3) 0.0750(13) Uani 1 1 d . . . . .
C10 C 0.2437(4) 0.5037(3) -0.0161(3) 0.0733(13) Uani 1 1 d . . . . .
C11 C 0.3078(4) 0.5681(3) -0.0604(3) 0.0766(13) Uani 1 1 d . . . . .
C12 C 0.4629(4) 0.6203(3) -0.1208(3) 0.0829(14) Uani 1 1 d . . . . .
C13 C 0.5731(4) 0.6042(3) -0.1494(3) 0.0873(15) Uani 1 1 d . . . . .
C14 C 0.6286(4) 0.6660(4) -0.1773(3) 0.0982(17) Uani 1 1 d . . . . .
H14 H 0.7019 0.6569 -0.1996 0.118 Uiso 1 1 calc R U . . .
C15 C 0.5772(4) 0.7420(4) -0.1728(4) 0.1052(18) Uani 1 1 d . . . . .
H15 H 0.6151 0.7851 -0.1904 0.126 Uiso 1 1 calc R U . . .
C16 C 0.4724(4) 0.7549(3) -0.1432(3) 0.0948(16) Uani 1 1 d . . . . .
H16 H 0.4379 0.8078 -0.1411 0.114 Uiso 1 1 calc R U . . .
C17 C -0.3259(4) 0.5009(3) 0.2300(4) 0.118(2) Uani 0.394(3) 1 d D . P A 1
H17A H -0.3563 0.4722 0.2126 0.141 Uiso 0.394(3) 1 calc R U P A 1
H17B H -0.3533 0.5620 0.2045 0.141 Uiso 0.394(3) 1 calc R U P A 1
C18 C -0.3666(5) 0.4703(5) 0.3259(5) 0.172(3) Uani 0.394(3) 1 d D U P A 1
H18 H -0.3258 0.4148 0.3556 0.207 Uiso 0.394(3) 1 calc R U P A 1
C19 C -0.4915(14) 0.4634(15) 0.351(2) 0.197(6) Uani 0.394(3) 1 d D U P A 1
H19A H -0.5372 0.4963 0.3842 0.237 Uiso 0.394(3) 1 calc R U P A 1
H19B H -0.5143 0.4827 0.2996 0.237 Uiso 0.394(3) 1 calc R U P A 1
C20 C -0.4891(19) 0.3657(14) 0.4060(18) 0.236(7) Uani 0.394(3) 1 d D U P A 1
H20A H -0.4190 0.3352 0.3883 0.283 Uiso 0.394(3) 1 calc R U P A 1
H20B H -0.5033 0.3533 0.4665 0.283 Uiso 0.394(3) 1 calc R U P A 1
C21 C -0.571(2) 0.3340(15) 0.396(2) 0.241(7) Uani 0.394(3) 1 d D U P A 1
H21A H -0.5789 0.3647 0.3372 0.290 Uiso 0.394(3) 1 calc R U P A 1
H21B H -0.6393 0.3390 0.4366 0.290 Uiso 0.394(3) 1 calc R U P A 1
C22 C -0.520(2) 0.2397(17) 0.416(3) 0.259(8) Uani 0.394(3) 1 d D U P A 1
H22A H -0.4552 0.2339 0.3713 0.311 Uiso 0.394(3) 1 calc R U P A 1
H22B H -0.5057 0.2098 0.4720 0.311 Uiso 0.394(3) 1 calc R U P A 1
C23 C -0.607(2) 0.2112(16) 0.414(2) 0.276(8) Uani 0.394(3) 1 d D U P A 1
H23A H -0.6403 0.2581 0.3698 0.332 Uiso 0.394(3) 1 calc R U P A 1
H23B H -0.6603 0.1995 0.4692 0.332 Uiso 0.394(3) 1 calc R U P A 1
C24 C -0.575(2) 0.1311(17) 0.3950(18) 0.269(8) Uani 0.394(3) 1 d D U P A 1
H24A H -0.5109 0.0945 0.4108 0.323 Uiso 0.394(3) 1 calc R U P A 1
H24B H -0.5700 0.1442 0.3358 0.323 Uiso 0.394(3) 1 calc R U P A 1
C25 C -0.677(2) 0.0966(17) 0.4604(19) 0.258(8) Uani 0.394(3) 1 d D U P A 1
H25A H -0.6659 0.0367 0.4707 0.310 Uiso 0.394(3) 1 calc R U P A 1
H25B H -0.6807 0.0967 0.5143 0.310 Uiso 0.394(3) 1 calc R U P A 1
C26 C -0.778(2) 0.1336(18) 0.4462(18) 0.276(10) Uani 0.394(3) 1 d D U P A 1
H26A H -0.7880 0.1947 0.4280 0.413 Uiso 0.394(3) 1 calc R U P A 1
H26B H -0.8307 0.1093 0.4989 0.413 Uiso 0.394(3) 1 calc R U P A 1
H26C H -0.7829 0.1220 0.4020 0.413 Uiso 0.394(3) 1 calc R U P A 1
C27 C -0.3869(15) 0.5286(17) 0.3650(18) 0.129(5) Uani 0.394(3) 1 d D U P A 1
H27A H -0.4232 0.5047 0.4264 0.154 Uiso 0.394(3) 1 calc R U P A 1
H27B H -0.4261 0.5843 0.3356 0.154 Uiso 0.394(3) 1 calc R U P A 1
C28 C -0.2581(15) 0.5328(14) 0.3466(14) 0.093(4) Uani 0.394(3) 1 d D U P A 1
H28A H -0.2198 0.4750 0.3710 0.112 Uiso 0.394(3) 1 calc R U P A 1
H28B H -0.2252 0.5579 0.2847 0.112 Uiso 0.394(3) 1 calc R U P A 1
C29 C -0.2524(13) 0.5866(12) 0.3875(12) 0.100(5) Uani 0.394(3) 1 d D U P A 1
H29A H -0.2949 0.5654 0.4473 0.120 Uiso 0.394(3) 1 calc R U P A 1
H29B H -0.2851 0.6453 0.3580 0.120 Uiso 0.394(3) 1 calc R U P A 1
C30 C -0.1405(13) 0.5890(11) 0.3869(14) 0.099(4) Uani 0.394(3) 1 d D U P A 1
H30A H -0.1079 0.5295 0.4134 0.119 Uiso 0.394(3) 1 calc R U P A 1
H30B H -0.1001 0.6113 0.3265 0.119 Uiso 0.394(3) 1 calc R U P A 1
C31 C -0.1206(17) 0.6367(10) 0.4276(12) 0.114(5) Uani 0.394(3) 1 d D U P A 1
H31A H -0.1607 0.6158 0.4881 0.136 Uiso 0.394(3) 1 calc R U P A 1
H31B H -0.0461 0.6213 0.4260 0.136 Uiso 0.394(3) 1 calc R U P A 1
C32 C -0.1475(14) 0.7329(10) 0.3883(11) 0.151(7) Uani 0.394(3) 1 d D U P A 1
H32A H -0.0870 0.7566 0.3437 0.226 Uiso 0.394(3) 1 calc R U P A 1
H32B H -0.1670 0.7536 0.4323 0.226 Uiso 0.394(3) 1 calc R U P A 1
H32C H -0.2057 0.7502 0.3639 0.226 Uiso 0.394(3) 1 calc R U P A 1
C17A C -0.3259(4) 0.5009(3) 0.2300(4) 0.118(2) Uani 0.199(3) 1 d D . P A 2
H17C H -0.3563 0.4722 0.2126 0.141 Uiso 0.199(3) 1 calc R U P A 2
H17D H -0.3533 0.5620 0.2045 0.141 Uiso 0.199(3) 1 calc R U P A 2
C18A C -0.3666(5) 0.4703(5) 0.3259(5) 0.172(3) Uani 0.199(3) 1 d D U P A 2
H18A H -0.3260 0.4141 0.3545 0.207 Uiso 0.199(3) 1 calc R U P A 2
C19A C -0.4869(16) 0.461(2) 0.345(3) 0.124(6) Uani 0.199(3) 1 d D U P A 2
H19C H -0.5226 0.4533 0.4047 0.148 Uiso 0.199(3) 1 calc R U P A 2
H19D H -0.5209 0.5158 0.3086 0.148 Uiso 0.199(3) 1 calc R U P A 2
C20A C -0.508(2) 0.3896(13) 0.332(2) 0.100(6) Uani 0.199(3) 1 d D U P A 2
H20C H -0.5837 0.3961 0.3408 0.120 Uiso 0.199(3) 1 calc R U P A 2
H20D H -0.4720 0.3950 0.2736 0.120 Uiso 0.199(3) 1 calc R U P A 2
C21A C -0.470(2) 0.3018(12) 0.3953(16) 0.090(5) Uani 0.199(3) 1 d D U P A 2
H21C H -0.5173 0.2896 0.4533 0.108 Uiso 0.199(3) 1 calc R U P A 2
H21D H -0.3994 0.2983 0.3964 0.108 Uiso 0.199(3) 1 calc R U P A 2
C22A C -0.472(3) 0.2376(13) 0.3624(18) 0.110(6) Uani 0.199(3) 1 d D U P A 2
H22C H -0.5432 0.2390 0.3642 0.131 Uiso 0.199(3) 1 calc R U P A 2
H22D H -0.4275 0.2516 0.3033 0.131 Uiso 0.199(3) 1 calc R U P A 2
C23A C -0.428(2) 0.1496(14) 0.4230(15) 0.110(6) Uani 0.199(3) 1 d D U P A 2
H23C H -0.4843 0.1162 0.4619 0.132 Uiso 0.199(3) 1 calc R U P A 2
H23D H -0.3939 0.1554 0.4573 0.132 Uiso 0.199(3) 1 calc R U P A 2
C24A C -0.3444(16) 0.1043(14) 0.3633(15) 0.124(7) Uani 0.199(3) 1 d D U P A 2
H24C H -0.3778 0.0795 0.3441 0.149 Uiso 0.199(3) 1 calc R U P A 2
H24D H -0.2985 0.1428 0.3138 0.149 Uiso 0.199(3) 1 calc R U P A 2
C25A C -0.286(2) 0.035(2) 0.432(2) 0.144(8) Uani 0.199(3) 1 d D U P A 2
H25C H -0.2209 0.0054 0.4054 0.173 Uiso 0.199(3) 1 calc R U P A 2
H25D H -0.2698 0.0599 0.4615 0.173 Uiso 0.199(3) 1 calc R U P A 2
C26A C -0.368(3) -0.025(2) 0.493(2) 0.161(10) Uani 0.199(3) 1 d D U P A 2
H26D H -0.4204 -0.0015 0.5315 0.242 Uiso 0.199(3) 1 calc R U P A 2
H26E H -0.3330 -0.0807 0.5260 0.242 Uiso 0.199(3) 1 calc R U P A 2
H26F H -0.4016 -0.0321 0.4596 0.242 Uiso 0.199(3) 1 calc R U P A 2
C27A C -0.367(2) 0.529(2) 0.357(2) 0.073(7) Uani 0.199(3) 1 d D U P A 2
H27C H -0.3837 0.5032 0.4198 0.088 Uiso 0.199(3) 1 calc R U P A 2
H27D H -0.4197 0.5805 0.3393 0.088 Uiso 0.199(3) 1 calc R U P A 2
C28A C -0.2502(19) 0.5539(18) 0.3151(17) 0.060(6) Uani 0.199(3) 1 d D U P A 2
H28C H -0.1963 0.5031 0.3288 0.072 Uiso 0.199(3) 1 calc R U P A 2
H28D H -0.2354 0.5861 0.2527 0.072 Uiso 0.199(3) 1 calc R U P A 2
C29A C -0.2587(19) 0.6099(17) 0.3602(19) 0.071(6) Uani 0.199(3) 1 d D U P A 2
H29C H -0.2942 0.6677 0.3313 0.085 Uiso 0.199(3) 1 calc R U P A 2
H29D H -0.3005 0.5859 0.4199 0.085 Uiso 0.199(3) 1 calc R U P A 2
C30A C -0.148(2) 0.613(2) 0.3574(17) 0.072(6) Uani 0.199(3) 1 d D U P A 2
H30C H -0.0981 0.5736 0.3338 0.086 Uiso 0.199(3) 1 calc R U P A 2
H30D H -0.1330 0.6708 0.3164 0.086 Uiso 0.199(3) 1 calc R U P A 2
C31A C -0.127(2) 0.594(2) 0.4394(16) 0.096(7) Uani 0.199(3) 1 d D U P A 2
H31C H -0.0936 0.5345 0.4641 0.115 Uiso 0.199(3) 1 calc R U P A 2
H31D H -0.1928 0.6030 0.4812 0.115 Uiso 0.199(3) 1 calc R U P A 2
C32A C -0.054(3) 0.654(2) 0.419(2) 0.092(8) Uani 0.199(3) 1 d D U P A 2
H32D H -0.0199 0.6764 0.3576 0.139 Uiso 0.199(3) 1 calc R U P A 2
H32E H -0.0015 0.6219 0.4502 0.139 Uiso 0.199(3) 1 calc R U P A 2
H32F H -0.0949 0.7000 0.4350 0.139 Uiso 0.199(3) 1 calc R U P A 2
C17B C -0.3259(4) 0.5009(3) 0.2300(4) 0.118(2) Uani 0.407(3) 1 d D . P A 3
H17E H -0.3563 0.4722 0.2126 0.141 Uiso 0.407(3) 1 calc R U P A 3
H17F H -0.3533 0.5620 0.2045 0.141 Uiso 0.407(3) 1 calc R U P A 3
C18B C -0.3666(5) 0.4703(5) 0.3259(5) 0.172(3) Uani 0.407(3) 1 d D U P A 3
H18B H -0.3239 0.4132 0.3478 0.207 Uiso 0.407(3) 1 calc R U P A 3
C19B C -0.4830(13) 0.4546(14) 0.3789(14) 0.193(6) Uani 0.407(3) 1 d D U P A 3
H19E H -0.5321 0.5086 0.3650 0.231 Uiso 0.407(3) 1 calc R U P A 3
H19F H -0.4897 0.4284 0.4406 0.231 Uiso 0.407(3) 1 calc R U P A 3
C20B C -0.5082(14) 0.3900(13) 0.3514(15) 0.189(6) Uani 0.407(3) 1 d D U P A 3
H20E H -0.5605 0.4206 0.3187 0.227 Uiso 0.407(3) 1 calc R U P A 3
H20F H -0.4440 0.3702 0.3150 0.227 Uiso 0.407(3) 1 calc R U P A 3
C21B C -0.549(2) 0.3143(13) 0.4315(13) 0.201(6) Uani 0.407(3) 1 d D U P A 3
H21E H -0.5007 0.2883 0.4676 0.241 Uiso 0.407(3) 1 calc R U P A 3
H21F H -0.6175 0.3339 0.4643 0.241 Uiso 0.407(3) 1 calc R U P A 3
C22B C -0.5608(17) 0.2488(15) 0.410(2) 0.206(6) Uani 0.407(3) 1 d D U P A 3
H22E H -0.6056 0.2782 0.3703 0.247 Uiso 0.407(3) 1 calc R U P A 3
H22F H -0.6005 0.2083 0.4625 0.247 Uiso 0.407(3) 1 calc R U P A 3
C23B C -0.469(2) 0.1969(14) 0.3709(17) 0.230(7) Uani 0.407(3) 1 d D U P A 3
H23E H -0.4070 0.2128 0.3697 0.276 Uiso 0.407(3) 1 calc R U P A 3
H23F H -0.4692 0.2206 0.3108 0.276 Uiso 0.407(3) 1 calc R U P A 3
C24B C -0.4412(18) 0.0991(13) 0.3989(16) 0.235(7) Uani 0.407(3) 1 d D U P A 3
H24E H -0.4553 0.0862 0.3585 0.282 Uiso 0.407(3) 1 calc R U P A 3
H24F H -0.4888 0.0721 0.4554 0.282 Uiso 0.407(3) 1 calc R U P A 3
C25B C -0.3265(18) 0.0574(14) 0.4042(17) 0.215(7) Uani 0.407(3) 1 d D U P A 3
H25E H -0.2880 0.0706 0.3439 0.257 Uiso 0.407(3) 1 calc R U P A 3
H25F H -0.3070 0.0951 0.4185 0.257 Uiso 0.407(3) 1 calc R U P A 3
C26B C -0.2651(18) -0.0307(16) 0.4515(17) 0.247(10) Uani 0.407(3) 1 d D U P A 3
H26G H -0.3134 -0.0650 0.5018 0.371 Uiso 0.407(3) 1 calc R U P A 3
H26H H -0.2129 -0.0228 0.4689 0.371 Uiso 0.407(3) 1 calc R U P A 3
H26I H -0.2305 -0.0594 0.4134 0.371 Uiso 0.407(3) 1 calc R U P A 3
C27B C -0.3098(16) 0.5293(13) 0.3286(14) 0.168(7) Uani 0.407(3) 1 d D U P A 3
H27E H -0.2774 0.5571 0.2669 0.202 Uiso 0.407(3) 1 calc R U P A 3
H27F H -0.3713 0.5712 0.3394 0.202 Uiso 0.407(3) 1 calc R U P A 3
C28B C -0.2382(17) 0.5475(16) 0.3598(17) 0.152(6) Uani 0.407(3) 1 d D U P A 3
H28E H -0.1724 0.5195 0.3324 0.182 Uiso 0.407(3) 1 calc R U P A 3
H28F H -0.2558 0.5047 0.4191 0.182 Uiso 0.407(3) 1 calc R U P A 3
C29B C -0.1886(17) 0.6014(16) 0.3760(18) 0.147(6) Uani 0.407(3) 1 d D U P A 3
H29E H -0.1307 0.6105 0.3235 0.177 Uiso 0.407(3) 1 calc R U P A 3
H29F H -0.1576 0.5522 0.4198 0.177 Uiso 0.407(3) 1 calc R U P A 3
C30B C -0.1672(15) 0.6687(14) 0.3952(15) 0.152(6) Uani 0.407(3) 1 d D U P A 3
H30E H -0.1897 0.7234 0.3513 0.182 Uiso 0.407(3) 1 calc R U P A 3
H30F H -0.2201 0.6654 0.4492 0.182 Uiso 0.407(3) 1 calc R U P A 3
C31B C -0.0739(19) 0.6825(14) 0.4035(18) 0.148(7) Uani 0.407(3) 1 d D U P A 3
H31E H -0.0137 0.6741 0.3574 0.178 Uiso 0.407(3) 1 calc R U P A 3
H31F H -0.0604 0.6380 0.4579 0.178 Uiso 0.407(3) 1 calc R U P A 3
C32B C -0.0773(15) 0.7709(10) 0.4008(10) 0.154(6) Uani 0.407(3) 1 d D U P A 3
H32G H -0.0786 0.8151 0.3439 0.231 Uiso 0.407(3) 1 calc R U P A 3
H32H H -0.0157 0.7692 0.4143 0.231 Uiso 0.407(3) 1 calc R U P A 3
H32I H -0.1399 0.7830 0.4425 0.231 Uiso 0.407(3) 1 calc R U P A 3
C33 C 0.0570(4) 0.6867(3) 0.0163(3) 0.0745(13) Uani 1 1 d . . . . .
C34 C -0.0216(4) 0.6585(3) 0.0904(3) 0.0803(14) Uani 1 1 d . . . . .
H34 H -0.0161 0.6002 0.1275 0.096 Uiso 1 1 calc R U . . .
C35 C -0.1091(4) 0.7150(3) 0.1110(3) 0.0781(14) Uani 1 1 d . . . . .
H35 H -0.1611 0.6948 0.1629 0.094 Uiso 1 1 calc R U . . .
C36 C -0.1206(4) 0.7996(3) 0.0570(3) 0.0728(13) Uani 1 1 d . . . . .
C37 C -0.0423(4) 0.8274(3) -0.0166(3) 0.0816(14) Uani 1 1 d . . . . .
H37 H -0.0493 0.8854 -0.0545 0.098 Uiso 1 1 calc R U . . .
C38 C 0.0467(4) 0.7725(3) -0.0369(3) 0.0779(14) Uani 1 1 d . . . . .
H38 H 0.1005 0.7937 -0.0871 0.093 Uiso 1 1 calc R U . . .
C39 C -0.2179(4) 0.8583(3) 0.0780(4) 0.0740(13) Uani 1 1 d . . . . .
C40 C -0.2638(4) 0.9188(3) 0.0130(3) 0.0766(13) Uani 1 1 d . . . . .
H40 H -0.2319 0.9235 -0.0435 0.092 Uiso 1 1 calc R U . . .
C41 C -0.3559(3) 0.9722(3) 0.0307(4) 0.0777(14) Uani 1 1 d . . . . .
H41 H -0.3872 1.0129 -0.0134 0.093 Uiso 1 1 calc R U . . .
C42 C -0.4014(4) 0.9657(3) 0.1127(4) 0.0739(13) Uani 1 1 d . . . . .
C43 C -0.4984(3) 1.0100(3) 0.1495(4) 0.0757(14) Uani 1 1 d . . . . .
C44 C -0.5746(4) 1.0709(3) 0.1129(3) 0.0832(14) Uani 1 1 d . . . . .
H44 H -0.5651 1.0935 0.0534 0.100 Uiso 1 1 calc R U . . .
C45 C -0.6643(4) 1.0984(3) 0.1635(4) 0.0871(15) Uani 1 1 d . . . . .
H45 H -0.7170 1.1401 0.1391 0.104 Uiso 1 1 calc R U . . .
C46 C -0.6769(4) 1.0649(3) 0.2496(4) 0.0922(16) Uani 1 1 d . . . . .
H46 H -0.7397 1.0827 0.2844 0.111 Uiso 1 1 calc R U . . .
C47 C -0.5995(4) 1.0051(3) 0.2874(4) 0.0886(15) Uani 1 1 d . . . . .
H47 H -0.6080 0.9848 0.3465 0.106 Uiso 1 1 calc R U . . .
C48 C -0.5105(4) 0.9765(3) 0.2367(4) 0.0779(14) Uani 1 1 d . . . . .
C49 C -0.4168(4) 0.9120(3) 0.2606(3) 0.0797(14) Uani 1 1 d . . . . .
C50 C -0.3551(4) 0.9068(3) 0.1775(3) 0.0759(13) Uani 1 1 d . . . . .
C51 C -0.2631(4) 0.8533(3) 0.1598(3) 0.0749(13) Uani 1 1 d . . . . .
H51 H -0.2314 0.8133 0.2039 0.090 Uiso 1 1 calc R U . . .
C52 C -0.3558(4) 0.9454(3) 0.2894(3) 0.1024(17) Uani 1 1 d . . . . .
H52A H -0.3376 1.0000 0.2448 0.123 Uiso 1 1 calc R U . . .
H52B H -0.2922 0.9051 0.2999 0.123 Uiso 1 1 calc R U . . .
H52C H -0.3990 0.9520 0.3417 0.123 Uiso 1 1 calc R U . . .
C53 C -0.4485(4) 0.8272(3) 0.3307(3) 0.0983(16) Uani 1 1 d . . . . .
H53A H -0.3861 0.7848 0.3395 0.118 Uiso 1 1 calc R U . . .
H53B H -0.4916 0.8090 0.3136 0.118 Uiso 1 1 calc R U . . .
H53C H -0.4880 0.8339 0.3836 0.118 Uiso 1 1 calc R U . . .
C54 C 0.3306(4) 0.3629(3) -0.0273(3) 0.0756(13) Uani 1 1 d . . . . .
C55 C 0.4317(4) 0.3700(3) -0.0390(3) 0.0801(14) Uani 1 1 d . . . . .
H55 H 0.4425 0.4102 -0.0257 0.096 Uiso 1 1 calc R U . . .
C56 C 0.5159(4) 0.3196(3) -0.0694(3) 0.0790(14) Uani 1 1 d . . . . .
H56 H 0.5838 0.3251 -0.0758 0.095 Uiso 1 1 calc R U . . .
C57 C 0.5049(4) 0.2610(3) -0.0911(3) 0.0737(13) Uani 1 1 d . . . . .
C58 C 0.4036(4) 0.2555(3) -0.0813(3) 0.0769(13) Uani 1 1 d . . . . .
H58 H 0.3930 0.2162 -0.0957 0.092 Uiso 1 1 calc R U . . .
C59 C 0.3187(4) 0.3061(3) -0.0510(3) 0.0764(13) Uani 1 1 d . . . . .
H59 H 0.2510 0.3020 -0.0464 0.092 Uiso 1 1 calc R U . . .
C60 C 0.5966(4) 0.2055(3) -0.1210(3) 0.0759(13) Uani 1 1 d . . . . .
C61 C 0.5953(4) 0.1673(3) -0.1690(3) 0.0786(14) Uani 1 1 d . . . . .
H61 H 0.5326 0.1760 -0.1821 0.094 Uiso 1 1 calc R U . . .
C62 C 0.6825(4) 0.1164(3) -0.1986(3) 0.0768(13) Uani 1 1 d . . . . .
H62 H 0.6790 0.0892 -0.2296 0.092 Uiso 1 1 calc R U . . .
C63 C 0.7751(4) 0.1067(3) -0.1812(3) 0.0759(13) Uani 1 1 d . . . . .
C64 C 0.8797(4) 0.0597(3) -0.2034(3) 0.0738(13) Uani 1 1 d . . . . .
C65 C 0.9188(4) 0.0101(3) -0.2494(3) 0.0837(14) Uani 1 1 d . . . . .
H65 H 0.8750 0.0017 -0.2719 0.100 Uiso 1 1 calc R U . . .
C66 C 1.0227(4) -0.0265(3) -0.2615(3) 0.0880(15) Uani 1 1 d . . . . .
H66 H 1.0505 -0.0592 -0.2939 0.106 Uiso 1 1 calc R U . . .
C67 C 1.0864(4) -0.0164(3) -0.2275(3) 0.0888(15) Uani 1 1 d . . . . .
H67 H 1.1569 -0.0432 -0.2354 0.107 Uiso 1 1 calc R U . . .
C68 C 1.0479(4) 0.0325(3) -0.1818(3) 0.0832(14) Uani 1 1 d . . . . .
H68 H 1.0921 0.0404 -0.1592 0.100 Uiso 1 1 calc R U . . .
C69 C 0.9439(4) 0.0700(3) -0.1692(3) 0.0775(14) Uani 1 1 d . . . . .
C70 C 0.8853(3) 0.1253(3) -0.1216(4) 0.0758(13) Uani 1 1 d . . . . .
C71 C 0.7786(4) 0.1451(3) -0.1337(3) 0.0751(13) Uani 1 1 d . . . . .
C72 C 0.6905(4) 0.1931(3) -0.1031(3) 0.0775(13) Uani 1 1 d . . . . .
H72 H 0.6933 0.2179 -0.0697 0.093 Uiso 1 1 calc R U . . .
C73 C 0.8838(3) 0.0794(3) -0.0276(3) 0.0885(15) Uani 1 1 d . . . . .
H73A H 0.9534 0.0711 -0.0223 0.106 Uiso 1 1 calc R U . . .
H73B H 0.8623 0.0245 -0.0031 0.106 Uiso 1 1 calc R U . . .
H73C H 0.8346 0.1133 0.0027 0.106 Uiso 1 1 calc R U . . .
C74 C 0.9313(3) 0.2066(3) -0.1611(3) 0.0931(16) Uani 1 1 d . . . . .
H74A H 1.0036 0.1918 -0.1586 0.112 Uiso 1 1 calc R U . . .
H74B H 0.8907 0.2412 -0.1293 0.112 Uiso 1 1 calc R U . . .
H74C H 0.9290 0.2385 -0.2204 0.112 Uiso 1 1 calc R U . . .
C75 C 0.7224(4) 0.4935(3) -0.1619(4) 0.1023(17) Uani 0.704(7) 1 d D . P B -4
H75A H 0.7354 0.4344 -0.1205 0.123 Uiso 0.704(7) 1 calc R U P B -4
H75B H 0.7561 0.5279 -0.1539 0.123 Uiso 0.704(7) 1 calc R U P B -4
C76 C 0.7683(5) 0.4981(5) -0.2488(5) 0.083(2) Uani 0.704(7) 1 d D U P B -4
H76 H 0.7434 0.5555 -0.2892 0.099 Uiso 0.704(7) 1 calc R U P B -4
C77 C 0.7305(6) 0.4321(5) -0.2563(5) 0.091(2) Uani 0.704(7) 1 d D U P B -4
H77A H 0.7556 0.3755 -0.2163 0.109 Uiso 0.704(7) 1 calc R U P B -4
H77B H 0.6537 0.4413 -0.2369 0.109 Uiso 0.704(7) 1 calc R U P B -4
C78 C 0.7620(7) 0.4306(6) -0.3418(5) 0.115(3) Uani 0.704(7) 1 d D U P B -4
H78A H 0.8386 0.4240 -0.3636 0.137 Uiso 0.704(7) 1 calc R U P B -4
H78B H 0.7326 0.4852 -0.3817 0.137 Uiso 0.704(7) 1 calc R U P B -4
C79 C 0.7249(8) 0.3591(8) -0.3385(7) 0.126(3) Uani 0.704(7) 1 d D U P B -4
H79A H 0.7640 0.3049 -0.3061 0.151 Uiso 0.704(7) 1 calc R U P B -4
H79B H 0.6508 0.3598 -0.3062 0.151 Uiso 0.704(7) 1 calc R U P B -4
C80 C 0.7355(10) 0.3604(7) -0.4215(7) 0.170(4) Uani 0.704(7) 1 d D U P B -4
H80A H 0.8099 0.3579 -0.4533 0.204 Uiso 0.704(7) 1 calc R U P B -4
H80B H 0.6979 0.4150 -0.4546 0.204 Uiso 0.704(7) 1 calc R U P B -4
C81 C 0.6960(11) 0.2902(8) -0.4169(8) 0.196(4) Uani 0.704(7) 1 d D U P B -4
H81A H 0.7081 0.2399 -0.3651 0.235 Uiso 0.704(7) 1 calc R U P B -4
H81B H 0.6198 0.3070 -0.4074 0.235 Uiso 0.704(7) 1 calc R U P B -4
C82 C 0.7348(14) 0.2621(10) -0.4866(9) 0.273(6) Uani 0.704(7) 1 d D U P B -4
H82A H 0.8045 0.2787 -0.5166 0.327 Uiso 0.704(7) 1 calc R U P B -4
H82B H 0.6909 0.3009 -0.5255 0.327 Uiso 0.704(7) 1 calc R U P B -4
C83 C 0.7489(17) 0.1776(12) -0.4888(13) 0.324(7) Uani 0.704(7) 1 d D U P B -4
H83A H 0.6816 0.1620 -0.4478 0.389 Uiso 0.704(7) 1 calc R U P B -4
H83B H 0.7988 0.1465 -0.4539 0.389 Uiso 0.704(7) 1 calc R U P B -4
C84 C 0.773(2) 0.1088(15) -0.5295(15) 0.453(12) Uani 0.704(7) 1 d D U P B -4
H84A H 0.7088 0.1075 -0.5377 0.680 Uiso 0.704(7) 1 calc R U P B -4
H84B H 0.7984 0.0526 -0.4905 0.680 Uiso 0.704(7) 1 calc R U P B -4
H84C H 0.8255 0.1257 -0.5842 0.680 Uiso 0.704(7) 1 calc R U P B -4
C85 C 0.8892(5) 0.4851(6) -0.2717(6) 0.109(3) Uani 0.704(7) 1 d D U P B -4
H85A H 0.9135 0.4324 -0.2268 0.130 Uiso 0.704(7) 1 calc R U P B -4
H85B H 0.9187 0.4780 -0.3255 0.130 Uiso 0.704(7) 1 calc R U P B -4
C86 C 0.9321(11) 0.5585(8) -0.2814(9) 0.134(3) Uani 0.704(7) 1 d D U P B -4
H86A H 0.8917 0.5729 -0.2323 0.161 Uiso 0.704(7) 1 calc R U P B -4
H86B H 1.0048 0.5376 -0.2778 0.161 Uiso 0.704(7) 1 calc R U P B -4
C87 C 0.9307(10) 0.6362(8) -0.3589(10) 0.178(5) Uani 0.704(7) 1 d D U P B -4
H87A H 0.8587 0.6562 -0.3643 0.214 Uiso 0.704(7) 1 calc R U P B -4
H87B H 0.9744 0.6229 -0.4081 0.214 Uiso 0.704(7) 1 calc R U P B -4
C88 C 0.9687(12) 0.7078(9) -0.3634(12) 0.226(5) Uani 0.704(7) 1 d D U P B -4
H88A H 1.0444 0.7040 -0.3904 0.271 Uiso 0.704(7) 1 calc R U P B -4
H88B H 0.9559 0.7021 -0.3052 0.271 Uiso 0.704(7) 1 calc R U P B -4
C89 C 0.9124(15) 0.7949(10) -0.4150(12) 0.279(6) Uani 0.704(7) 1 d D U P B -4
H89A H 0.8361 0.8003 -0.3902 0.335 Uiso 0.704(7) 1 calc R U P B -4
H89B H 0.9288 0.8048 -0.4751 0.335 Uiso 0.704(7) 1 calc R U P B -4
C90 C 0.9604(19) 0.8592(12) -0.4060(14) 0.380(10) Uani 0.704(7) 1 d D U P B -4
H90A H 0.9272 0.8595 -0.3497 0.570 Uiso 0.704(7) 1 calc R U P B -4
H90B H 0.9474 0.9163 -0.4497 0.570 Uiso 0.704(7) 1 calc R U P B -4
H90C H 1.0354 0.8405 -0.4134 0.570 Uiso 0.704(7) 1 calc R U P B -4
C75A C 0.7224(4) 0.4935(3) -0.1619(4) 0.1023(17) Uani 0.296(7) 1 d D . P B -5
H75C H 0.7336 0.4586 -0.1047 0.123 Uiso 0.296(7) 1 calc R U P B -5
H75D H 0.7535 0.5445 -0.1848 0.123 Uiso 0.296(7) 1 calc R U P B -5
C76A C 0.803(2) 0.4393(12) -0.2207(16) 0.349(15) Uani 0.296(7) 1 d D U P B -5
H76A H 0.8560 0.3880 -0.2010 0.419 Uiso 0.296(7) 1 calc R U P B -5
C77A C 0.734(3) 0.454(3) -0.279(3) 0.343(14) Uani 0.296(7) 1 d D U P B -5
H77C H 0.6632 0.4420 -0.2437 0.412 Uiso 0.296(7) 1 calc R U P B -5
H77D H 0.7291 0.5125 -0.3223 0.412 Uiso 0.296(7) 1 calc R U P B -5
C78A C 0.791(3) 0.391(2) -0.321(3) 0.347(14) Uani 0.296(7) 1 d D U P B -5
H78C H 0.8476 0.4168 -0.3706 0.416 Uiso 0.296(7) 1 calc R U P B -5
H78D H 0.8237 0.3397 -0.2802 0.416 Uiso 0.296(7) 1 calc R U P B -5
C79A C 0.729(3) 0.361(4) -0.353(5) 0.346(13) Uani 0.296(7) 1 d D U P B -5
H79C H 0.6881 0.4101 -0.3884 0.415 Uiso 0.296(7) 1 calc R U P B -5
H79D H 0.6806 0.3246 -0.3033 0.415 Uiso 0.296(7) 1 calc R U P B -5
C80A C 0.805(3) 0.310(3) -0.405(3) 0.351(13) Uani 0.296(7) 1 d D U P B -5
H80C H 0.8383 0.3510 -0.4616 0.421 Uiso 0.296(7) 1 calc R U P B -5
H80D H 0.8609 0.2745 -0.3768 0.421 Uiso 0.296(7) 1 calc R U P B -5
C81A C 0.766(4) 0.254(3) -0.421(3) 0.338(13) Uani 0.296(7) 1 d D U P B -5
H81C H 0.7634 0.2861 -0.4805 0.406 Uiso 0.296(7) 1 calc R U P B -5
H81D H 0.6922 0.2558 -0.3865 0.406 Uiso 0.296(7) 1 calc R U P B -5
C82A C 0.800(4) 0.164(2) -0.410(3) 0.362(13) Uani 0.296(7) 1 d D U P B -5
H82C H 0.7357 0.1394 -0.3793 0.434 Uiso 0.296(7) 1 calc R U P B -5
H82D H 0.8426 0.1385 -0.3697 0.434 Uiso 0.296(7) 1 calc R U P B -5
C83A C 0.859(5) 0.126(3) -0.477(3) 0.362(14) Uani 0.296(7) 1 d D U P B -5
H83C H 0.9211 0.1534 -0.5103 0.434 Uiso 0.296(7) 1 calc R U P B -5
H83D H 0.8142 0.1485 -0.5152 0.434 Uiso 0.296(7) 1 calc R U P B -5
C84A C 0.900(3) 0.032(3) -0.465(3) 0.363(17) Uani 0.296(7) 1 d D U P B -5
H84D H 0.9653 0.0283 -0.5080 0.545 Uiso 0.296(7) 1 calc R U P B -5
H84E H 0.8482 0.0109 -0.4707 0.545 Uiso 0.296(7) 1 calc R U P B -5
H84F H 0.9110 -0.0030 -0.4082 0.545 Uiso 0.296(7) 1 calc R U P B -5
C85A C 0.830(2) 0.5303(17) -0.2952(15) 0.181(9) Uani 0.296(7) 1 d D U P B -5
H85C H 0.8507 0.5270 -0.3505 0.217 Uiso 0.296(7) 1 calc R U P B -5
H85D H 0.7659 0.5724 -0.2930 0.217 Uiso 0.296(7) 1 calc R U P B -5
C86A C 0.916(4) 0.564(2) -0.293(3) 0.199(10) Uani 0.296(7) 1 d D U P B -5
H86C H 0.9857 0.5355 -0.3154 0.239 Uiso 0.296(7) 1 calc R U P B -5
H86D H 0.9093 0.5530 -0.2342 0.239 Uiso 0.296(7) 1 calc R U P B -5
C87A C 0.901(2) 0.6608(18) -0.351(3) 0.202(9) Uani 0.296(7) 1 d D U P B -5
H87C H 0.8864 0.6723 -0.4031 0.243 Uiso 0.296(7) 1 calc R U P B -5
H87D H 0.8432 0.6914 -0.3198 0.243 Uiso 0.296(7) 1 calc R U P B -5
C88A C 1.006(2) 0.6884(18) -0.372(3) 0.212(9) Uani 0.296(7) 1 d D U P B -5
H88C H 1.0653 0.6461 -0.3842 0.255 Uiso 0.296(7) 1 calc R U P B -5
H88D H 1.0094 0.6958 -0.3238 0.255 Uiso 0.296(7) 1 calc R U P B -5
C89A C 1.004(3) 0.7757(18) -0.4530(18) 0.219(9) Uani 0.296(7) 1 d D U P B -5
H89C H 0.9325 0.8042 -0.4561 0.263 Uiso 0.296(7) 1 calc R U P B -5
H89D H 1.0439 0.7681 -0.5061 0.263 Uiso 0.296(7) 1 calc R U P B -5
C90A C 1.061(3) 0.826(2) -0.435(2) 0.257(13) Uani 0.296(7) 1 d D U P B -5
H90D H 1.0149 0.8405 -0.3869 0.386 Uiso 0.296(7) 1 calc R U P B -5
H90E H 1.0769 0.8786 -0.4853 0.386 Uiso 0.296(7) 1 calc R U P B -5
H90F H 1.1255 0.7912 -0.4204 0.386 Uiso 0.296(7) 1 calc R U P B -5
B1 B 0.1160(5) 0.3167(4) 0.1155(4) 0.0799(17) Uani 1 1 d . . . . .
B2 B 0.2929(5) 0.7193(4) -0.0873(5) 0.0859(18) 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
F1 B1 1.425(6) . ?
F2 B1 1.373(6) . ?
F3 B2 1.380(7) . ?
F4 B2 1.403(7) . ?
O1 C4 1.352(5) . ?
O1 C17B 1.445(5) . ?
O1 C17 1.445(5) . ?
O1 C17A 1.445(5) . ?
O2 C13 1.375(5) . ?
O2 C75A 1.450(5) . ?
O2 C75 1.450(5) . ?
N1 C1 1.358(5) . ?
N1 C5 1.367(5) . ?
N1 B1 1.555(6) . ?
N2 C6 1.317(5) . ?
N2 C5 1.344(5) . ?
N3 C9 1.404(5) . ?
N3 C6 1.417(5) . ?
N3 B1 1.517(7) . ?
N4 C11 1.395(5) . ?
N4 C8 1.416(5) . ?
N4 B2 1.520(7) . ?
N5 C11 1.333(5) . ?
N5 C12 1.345(5) . ?
N6 C16 1.352(5) . ?
N6 C12 1.353(5) . ?
N6 B2 1.582(7) . ?
C1 C2 1.351(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.394(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.355(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(6) . ?
C6 C7 1.443(6) . ?
C7 C8 1.388(6) . ?
C7 C10 1.409(6) . ?
C8 C33 1.457(6) . ?
C9 C10 1.376(5) . ?
C9 C54 1.463(6) . ?
C10 C11 1.437(6) . ?
C12 C13 1.422(6) . ?
C13 C14 1.362(6) . ?
C14 C15 1.381(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.354(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.520(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C27 1.471(14) . ?
C18 C19 1.673(16) . ?
C18 H18 1.0000 . ?
C19 C20 1.575(18) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.551(18) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.563(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.503(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.563(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.567(17) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.431(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.736(16) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.549(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.587(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.543(15) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.528(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C17A C18A 1.520(7) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A C27A 1.455(16) . ?
C18A C19A 1.642(17) . ?
C18A H18A 1.0000 . ?
C19A C20A 1.576(18) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20A C21A 1.537(19) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21A C22A 1.577(18) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A C23A 1.550(18) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23A C24A 1.615(18) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24A C25A 1.575(19) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C25A C26A 1.571(19) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A C28A 1.640(18) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28A C29A 1.570(18) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A C30A 1.557(18) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C30A C31A 1.523(18) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C31A C32A 1.548(19) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C17B C18B 1.520(7) . ?
C17B H17E 0.9900 . ?
C17B H17F 0.9900 . ?
C18B C27B 1.564(14) . ?
C18B C19B 1.599(15) . ?
C18B H18B 1.0000 . ?
C19B C20B 1.670(17) . ?
C19B H19E 0.9900 . ?
C19B H19F 0.9900 . ?
C20B C21B 1.533(17) . ?
C20B H20E 0.9900 . ?
C20B H20F 0.9900 . ?
C21B C22B 1.512(17) . ?
C21B H21E 0.9900 . ?
C21B H21F 0.9900 . ?
C22B C23B 1.514(18) . ?
C22B H22E 0.9900 . ?
C22B H22F 0.9900 . ?
C23B C24B 1.565(16) . ?
C23B H23E 0.9900 . ?
C23B H23F 0.9900 . ?
C24B C25B 1.574(16) . ?
C24B H24E 0.9900 . ?
C24B H24F 0.9900 . ?
C25B C26B 1.567(16) . ?
C25B H25E 0.9900 . ?
C25B H25F 0.9900 . ?
C26B H26G 0.9800 . ?
C26B H26H 0.9800 . ?
C26B H26I 0.9800 . ?
C27B C28B 1.521(15) . ?
C27B H27E 0.9900 . ?
C27B H27F 0.9900 . ?
C28B C29B 1.565(15) . ?
C28B H28E 0.9900 . ?
C28B H28F 0.9900 . ?
C29B C30B 1.579(16) . ?
C29B H29E 0.9900 . ?
C29B H29F 0.9900 . ?
C30B C31B 1.490(17) . ?
C30B H30E 0.9900 . ?
C30B H30F 0.9900 . ?
C31B C32B 1.585(17) . ?
C31B H31E 0.9900 . ?
C31B H31F 0.9900 . ?
C32B H32G 0.9800 . ?
C32B H32H 0.9800 . ?
C32B H32I 0.9800 . ?
C33 C34 1.387(6) . ?
C33 C38 1.393(6) . ?
C34 C35 1.402(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(6) . ?
C36 C39 1.505(6) . ?
C37 C38 1.394(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C51 1.385(6) . ?
C39 C40 1.399(6) . ?
C40 C41 1.393(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.379(6) . ?
C41 H41 0.9500 . ?
C42 C50 1.394(6) . ?
C42 C43 1.460(6) . ?
C43 C44 1.387(6) . ?
C43 C48 1.397(6) . ?
C44 C45 1.379(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.402(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.383(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.513(6) . ?
C49 C50 1.499(6) . ?
C49 C53 1.538(6) . ?
C49 C52 1.551(6) . ?
C50 C51 1.394(6) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C59 1.387(5) . ?
C54 C55 1.397(6) . ?
C55 C56 1.377(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.384(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.400(5) . ?
C57 C60 1.480(6) . ?
C58 C59 1.382(5) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.387(6) . ?
C60 C72 1.410(6) . ?
C61 C62 1.396(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.398(6) . ?
C62 H62 0.9500 . ?
C63 C71 1.396(6) . ?
C63 C64 1.473(6) . ?
C64 C69 1.387(6) . ?
C64 C65 1.397(6) . ?
C65 C66 1.386(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.375(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.384(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.391(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.514(6) . ?
C70 C71 1.509(6) . ?
C70 C73 1.531(6) . ?
C70 C74 1.544(6) . ?
C71 C72 1.379(6) . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.475(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.548(9) . ?
C76 C85 1.561(8) . ?
C76 H76 1.0000 . ?
C77 C78 1.499(9) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.528(10) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.489(11) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.512(11) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.482(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.521(14) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.656(16) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.552(11) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.461(12) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.525(14) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.549(14) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.632(16) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C75A C76A 1.703(17) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C76A C77A 1.60(2) . ?
C76A C85A 1.621(18) . ?
C76A H76A 1.0000 . ?
C77A C78A 1.559(19) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C78A C79A 1.55(2) . ?
C78A H78C 0.9900 . ?
C78A H78D 0.9900 . ?
C79A C80A 1.56(2) . ?
C79A H79C 0.9900 . ?
C79A H79D 0.9900 . ?
C80A C81A 1.483(19) . ?
C80A H80C 0.9900 . ?
C80A H80D 0.9900 . ?
C81A C82A 1.495(19) . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C82A C83A 1.558(19) . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
C83A C84A 1.566(19) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C84A H84D 0.9800 . ?
C84A H84E 0.9800 . ?
C84A H84F 0.9800 . ?
C85A C86A 1.540(19) . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?
C86A C87A 1.571(19) . ?
C86A H86C 0.9900 . ?
C86A H86D 0.9900 . ?
C87A C88A 1.553(19) . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C88A C89A 1.590(19) . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?
C89A C90A 1.618(19) . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C90A H90D 0.9800 . ?
C90A H90E 0.9800 . ?
C90A H90F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O1 C17B 117.1(4) . . ?
C4 O1 C17 117.1(4) . . ?
C4 O1 C17A 117.1(4) . . ?
C13 O2 C75A 120.0(4) . . ?
C13 O2 C75 120.0(4) . . ?
C1 N1 C5 120.8(4) . . ?
C1 N1 B1 116.7(4) . . ?
C5 N1 B1 122.5(4) . . ?
C6 N2 C5 119.5(4) . . ?
C9 N3 C6 109.6(4) . . ?
C9 N3 B1 127.8(4) . . ?
C6 N3 B1 117.7(4) . . ?
C11 N4 C8 109.1(4) . . ?
C11 N4 B2 119.7(4) . . ?
C8 N4 B2 130.9(4) . . ?
C11 N5 C12 120.2(4) . . ?
C16 N6 C12 119.6(4) . . ?
C16 N6 B2 117.6(4) . . ?
C12 N6 B2 122.7(4) . . ?
C2 C1 N1 122.2(5) . . ?
C2 C1 H1 118.9 . . ?
N1 C1 H1 118.9 . . ?
C1 C2 C3 118.4(5) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
O1 C4 C3 126.6(5) . . ?
O1 C4 C5 113.6(5) . . ?
C3 C4 C5 119.8(5) . . ?
N2 C5 N1 122.3(5) . . ?
N2 C5 C4 119.8(5) . . ?
N1 C5 C4 117.9(5) . . ?
N2 C6 N3 125.4(4) . . ?
N2 C6 C7 128.3(4) . . ?
N3 C6 C7 106.3(4) . . ?
C8 C7 C10 109.5(4) . . ?
C8 C7 C6 144.2(5) . . ?
C10 C7 C6 106.2(4) . . ?
C7 C8 N4 107.2(4) . . ?
C7 C8 C33 128.6(5) . . ?
N4 C8 C33 124.1(4) . . ?
C10 C9 N3 107.0(4) . . ?
C10 C9 C54 128.7(5) . . ?
N3 C9 C54 124.3(4) . . ?
C9 C10 C7 110.9(4) . . ?
C9 C10 C11 142.3(5) . . ?
C7 C10 C11 106.8(4) . . ?
N5 C11 N4 125.6(4) . . ?
N5 C11 C10 126.8(5) . . ?
N4 C11 C10 107.2(4) . . ?
N5 C12 N6 122.3(5) . . ?
N5 C12 C13 118.3(5) . . ?
N6 C12 C13 119.3(5) . . ?
C14 C13 O2 127.2(5) . . ?
C14 C13 C12 119.7(5) . . ?
O2 C13 C12 113.1(5) . . ?
C13 C14 C15 119.3(5) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 119.7(5) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
N6 C16 C15 122.3(5) . . ?
N6 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
O1 C17 C18 118.9(5) . . ?
O1 C17 H17A 107.6 . . ?
C18 C17 H17A 107.6 . . ?
O1 C17 H17B 107.6 . . ?
C18 C17 H17B 107.6 . . ?
H17A C17 H17B 107.0 . . ?
C27 C18 C17 119.6(13) . . ?
C27 C18 C19 94.9(12) . . ?
C17 C18 C19 106.6(12) . . ?
C27 C18 H18 111.4 . . ?
C17 C18 H18 111.4 . . ?
C19 C18 H18 111.4 . . ?
C20 C19 C18 101.0(15) . . ?
C20 C19 H19A 111.6 . . ?
C18 C19 H19A 111.6 . . ?
C20 C19 H19B 111.6 . . ?
C18 C19 H19B 111.6 . . ?
H19A C19 H19B 109.4 . . ?
C21 C20 C19 111.2(19) . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 100.6(17) . . ?
C20 C21 H21A 111.7 . . ?
C22 C21 H21A 111.7 . . ?
C20 C21 H21B 111.7 . . ?
C22 C21 H21B 111.7 . . ?
H21A C21 H21B 109.4 . . ?
C23 C22 C21 97.6(17) . . ?
C23 C22 H22A 112.2 . . ?
C21 C22 H22A 112.2 . . ?
C23 C22 H22B 112.2 . . ?
C21 C22 H22B 112.2 . . ?
H22A C22 H22B 109.8 . . ?
C22 C23 C24 115(2) . . ?
C22 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 C25 91.6(16) . . ?
C23 C24 H24A 113.4 . . ?
C25 C24 H24A 113.4 . . ?
C23 C24 H24B 113.4 . . ?
C25 C24 H24B 113.4 . . ?
H24A C24 H24B 110.7 . . ?
C26 C25 C24 123(2) . . ?
C26 C25 H25A 106.5 . . ?
C24 C25 H25A 106.5 . . ?
C26 C25 H25B 106.5 . . ?
C24 C25 H25B 106.5 . . ?
H25A C25 H25B 106.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C18 C27 C28 96.8(11) . . ?
C18 C27 H27A 112.4 . . ?
C28 C27 H27A 112.4 . . ?
C18 C27 H27B 112.4 . . ?
C28 C27 H27B 112.4 . . ?
H27A C27 H27B 110.0 . . ?
C29 C28 C27 109.7(12) . . ?
C29 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C28 C29 C30 117.1(14) . . ?
C28 C29 H29A 108.0 . . ?
C30 C29 H29A 108.0 . . ?
C28 C29 H29B 108.0 . . ?
C30 C29 H29B 108.0 . . ?
H29A C29 H29B 107.3 . . ?
C31 C30 C29 124.1(15) . . ?
C31 C30 H30A 106.3 . . ?
C29 C30 H30A 106.3 . . ?
C31 C30 H30B 106.3 . . ?
C29 C30 H30B 106.3 . . ?
H30A C30 H30B 106.4 . . ?
C32 C31 C30 117.4(16) . . ?
C32 C31 H31A 107.9 . . ?
C30 C31 H31A 107.9 . . ?
C32 C31 H31B 107.9 . . ?
C30 C31 H31B 107.9 . . ?
H31A C31 H31B 107.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C17A C18A 118.9(5) . . ?
O1 C17A H17C 107.6 . . ?
C18A C17A H17C 107.6 . . ?
O1 C17A H17D 107.6 . . ?
C18A C17A H17D 107.6 . . ?
H17C C17A H17D 107.0 . . ?
C27A C18A C17A 113.8(16) . . ?
C27A C18A C19A 108.8(14) . . ?
C17A C18A C19A 103.3(15) . . ?
C27A C18A H18A 110.2 . . ?
C17A C18A H18A 110.2 . . ?
C19A C18A H18A 110.2 . . ?
C20A C19A C18A 119.4(19) . . ?
C20A C19A H19C 107.5 . . ?
C18A C19A H19C 107.5 . . ?
C20A C19A H19D 107.5 . . ?
C18A C19A H19D 107.5 . . ?
H19C C19A H19D 107.0 . . ?
C21A C20A C19A 111(2) . . ?
C21A C20A H20C 109.4 . . ?
C19A C20A H20C 109.4 . . ?
C21A C20A H20D 109.4 . . ?
C19A C20A H20D 109.4 . . ?
H20C C20A H20D 108.0 . . ?
C20A C21A C22A 105.6(16) . . ?
C20A C21A H21C 110.6 . . ?
C22A C21A H21C 110.6 . . ?
C20A C21A H21D 110.6 . . ?
C22A C21A H21D 110.6 . . ?
H21C C21A H21D 108.7 . . ?
C23A C22A C21A 105.7(18) . . ?
C23A C22A H22C 110.6 . . ?
C21A C22A H22C 110.6 . . ?
C23A C22A H22D 110.6 . . ?
C21A C22A H22D 110.6 . . ?
H22C C22A H22D 108.7 . . ?
C22A C23A C24A 106.2(17) . . ?
C22A C23A H23C 110.5 . . ?
C24A C23A H23C 110.5 . . ?
C22A C23A H23D 110.5 . . ?
C24A C23A H23D 110.5 . . ?
H23C C23A H23D 108.7 . . ?
C25A C24A C23A 96.9(17) . . ?
C25A C24A H24C 112.4 . . ?
C23A C24A H24C 112.4 . . ?
C25A C24A H24D 112.4 . . ?
C23A C24A H24D 112.4 . . ?
H24C C24A H24D 109.9 . . ?
C26A C25A C24A 102(2) . . ?
C26A C25A H25C 111.4 . . ?
C24A C25A H25C 111.4 . . ?
C26A C25A H25D 111.4 . . ?
C24A C25A H25D 111.4 . . ?
H25C C25A H25D 109.3 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C18A C27A C28A 106.0(15) . . ?
C18A C27A H27C 110.5 . . ?
C28A C27A H27C 110.5 . . ?
C18A C27A H27D 110.5 . . ?
C28A C27A H27D 110.5 . . ?
H27C C27A H27D 108.7 . . ?
C29A C28A C27A 100.6(15) . . ?
C29A C28A H28C 111.7 . . ?
C27A C28A H28C 111.7 . . ?
C29A C28A H28D 111.7 . . ?
C27A C28A H28D 111.7 . . ?
H28C C28A H28D 109.4 . . ?
C30A C29A C28A 110.0(18) . . ?
C30A C29A H29C 109.7 . . ?
C28A C29A H29C 109.7 . . ?
C30A C29A H29D 109.7 . . ?
C28A C29A H29D 109.7 . . ?
H29C C29A H29D 108.2 . . ?
C31A C30A C29A 119.0(19) . . ?
C31A C30A H30C 107.6 . . ?
C29A C30A H30C 107.6 . . ?
C31A C30A H30D 107.6 . . ?
C29A C30A H30D 107.6 . . ?
H30C C30A H30D 107.0 . . ?
C30A C31A C32A 108.3(19) . . ?
C30A C31A H31C 110.0 . . ?
C32A C31A H31C 110.0 . . ?
C30A C31A H31D 110.0 . . ?
C32A C31A H31D 110.0 . . ?
H31C C31A H31D 108.4 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
O1 C17B C18B 118.9(5) . . ?
O1 C17B H17E 107.6 . . ?
C18B C17B H17E 107.6 . . ?
O1 C17B H17F 107.6 . . ?
C18B C17B H17F 107.6 . . ?
H17E C17B H17F 107.0 . . ?
C17B C18B C27B 93.3(9) . . ?
C17B C18B C19B 124.6(10) . . ?
C27B C18B C19B 125.0(12) . . ?
C17B C18B H18B 103.7 . . ?
C27B C18B H18B 103.7 . . ?
C19B C18B H18B 103.7 . . ?
C18B C19B C20B 106.4(13) . . ?
C18B C19B H19E 110.5 . . ?
C20B C19B H19E 110.5 . . ?
C18B C19B H19F 110.5 . . ?
C20B C19B H19F 110.5 . . ?
H19E C19B H19F 108.6 . . ?
C21B C20B C19B 109.6(18) . . ?
C21B C20B H20E 109.7 . . ?
C19B C20B H20E 109.7 . . ?
C21B C20B H20F 109.7 . . ?
C19B C20B H20F 109.7 . . ?
H20E C20B H20F 108.2 . . ?
C22B C21B C20B 111.5(18) . . ?
C22B C21B H21E 109.3 . . ?
C20B C21B H21E 109.3 . . ?
C22B C21B H21F 109.3 . . ?
C20B C21B H21F 109.3 . . ?
H21E C21B H21F 108.0 . . ?
C21B C22B C23B 123(2) . . ?
C21B C22B H22E 106.6 . . ?
C23B C22B H22E 106.6 . . ?
C21B C22B H22F 106.7 . . ?
C23B C22B H22F 106.6 . . ?
H22E C22B H22F 106.6 . . ?
C22B C23B C24B 130(2) . . ?
C22B C23B H23E 104.8 . . ?
C24B C23B H23E 104.8 . . ?
C22B C23B H23F 104.8 . . ?
C24B C23B H23F 104.8 . . ?
H23E C23B H23F 105.8 . . ?
C23B C24B C25B 116.4(19) . . ?
C23B C24B H24E 108.2 . . ?
C25B C24B H24E 108.2 . . ?
C23B C24B H24F 108.2 . . ?
C25B C24B H24F 108.2 . . ?
H24E C24B H24F 107.3 . . ?
C26B C25B C24B 139(2) . . ?
C26B C25B H25E 102.4 . . ?
C24B C25B H25E 102.4 . . ?
C26B C25B H25F 102.4 . . ?
C24B C25B H25F 102.4 . . ?
H25E C25B H25F 104.9 . . ?
C25B C26B H26G 109.5 . . ?
C25B C26B H26H 109.5 . . ?
H26G C26B H26H 109.5 . . ?
C25B C26B H26I 109.5 . . ?
H26G C26B H26I 109.5 . . ?
H26H C26B H26I 109.5 . . ?
C28B C27B C18B 153.9(19) . . ?
C28B C27B H27E 98.0 . . ?
C18B C27B H27E 98.0 . . ?
C28B C27B H27F 98.0 . . ?
C18B C27B H27F 98.0 . . ?
H27E C27B H27F 103.7 . . ?
C27B C28B C29B 158(2) . . ?
C27B C28B H28E 96.9 . . ?
C29B C28B H28E 96.9 . . ?
C27B C28B H28F 96.9 . . ?
C29B C28B H28F 96.9 . . ?
H28E C28B H28F 103.5 . . ?
C28B C29B C30B 166(2) . . ?
C28B C29B H29E 94.5 . . ?
C30B C29B H29E 94.5 . . ?
C28B C29B H29F 94.5 . . ?
C30B C29B H29F 94.5 . . ?
H29E C29B H29F 103.2 . . ?
C31B C30B C29B 134(2) . . ?
C31B C30B H30E 103.7 . . ?
C29B C30B H30E 103.7 . . ?
C31B C30B H30F 103.7 . . ?
C29B C30B H30F 103.7 . . ?
H30E C30B H30F 105.3 . . ?
C30B C31B C32B 117.7(19) . . ?
C30B C31B H31E 107.9 . . ?
C32B C31B H31E 107.9 . . ?
C30B C31B H31F 107.9 . . ?
C32B C31B H31F 107.9 . . ?
H31E C31B H31F 107.2 . . ?
C31B C32B H32G 109.5 . . ?
C31B C32B H32H 109.5 . . ?
H32G C32B H32H 109.5 . . ?
C31B C32B H32I 109.5 . . ?
H32G C32B H32I 109.5 . . ?
H32H C32B H32I 109.5 . . ?
C34 C33 C38 118.3(4) . . ?
C34 C33 C8 118.2(4) . . ?
C38 C33 C8 123.3(5) . . ?
C33 C34 C35 120.8(5) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 120.8(5) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C37 C36 C35 118.2(4) . . ?
C37 C36 C39 121.8(4) . . ?
C35 C36 C39 120.0(5) . . ?
C36 C37 C38 121.7(5) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C33 C38 C37 120.1(5) . . ?
C33 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C51 C39 C40 119.6(5) . . ?
C51 C39 C36 121.5(5) . . ?
C40 C39 C36 118.8(5) . . ?
C41 C40 C39 120.4(5) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C42 C41 C40 119.5(5) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C50 120.5(5) . . ?
C41 C42 C43 131.1(5) . . ?
C50 C42 C43 108.4(5) . . ?
C44 C43 C48 121.1(5) . . ?
C44 C43 C42 130.9(5) . . ?
C48 C43 C42 107.9(5) . . ?
C45 C44 C43 119.6(5) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C46 C45 C44 119.4(5) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C47 121.8(5) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C48 C47 C46 118.5(5) . . ?
C48 C47 H47 120.7 . . ?
C46 C47 H47 120.7 . . ?
C47 C48 C43 119.5(5) . . ?
C47 C48 C49 129.6(5) . . ?
C43 C48 C49 110.9(5) . . ?
C50 C49 C48 101.3(4) . . ?
C50 C49 C53 112.7(4) . . ?
C48 C49 C53 111.3(4) . . ?
C50 C49 C52 110.6(4) . . ?
C48 C49 C52 110.5(4) . . ?
C53 C49 C52 110.3(4) . . ?
C51 C50 C42 120.0(5) . . ?
C51 C50 C49 128.8(5) . . ?
C42 C50 C49 111.2(4) . . ?
C39 C51 C50 119.9(5) . . ?
C39 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C59 C54 C55 117.6(4) . . ?
C59 C54 C9 124.8(4) . . ?
C55 C54 C9 117.4(4) . . ?
C56 C55 C54 120.8(4) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C55 C56 C57 122.1(4) . . ?
C55 C56 H56 119.0 . . ?
C57 C56 H56 119.0 . . ?
C56 C57 C58 117.0(4) . . ?
C56 C57 C60 121.0(4) . . ?
C58 C57 C60 122.0(4) . . ?
C59 C58 C57 121.3(4) . . ?
C59 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C58 C59 C54 121.3(4) . . ?
C58 C59 H59 119.4 . . ?
C54 C59 H59 119.4 . . ?
C61 C60 C72 118.1(4) . . ?
C61 C60 C57 122.7(5) . . ?
C72 C60 C57 119.2(4) . . ?
C60 C61 C62 122.6(5) . . ?
C60 C61 H61 118.7 . . ?
C62 C61 H61 118.7 . . ?
C61 C62 C63 117.9(4) . . ?
C61 C62 H62 121.0 . . ?
C63 C62 H62 121.0 . . ?
C71 C63 C62 120.6(4) . . ?
C71 C63 C64 107.3(4) . . ?
C62 C63 C64 132.1(5) . . ?
C69 C64 C65 120.0(4) . . ?
C69 C64 C63 108.8(4) . . ?
C65 C64 C63 131.2(5) . . ?
C66 C65 C64 118.8(5) . . ?
C66 C65 H65 120.6 . . ?
C64 C65 H65 120.6 . . ?
C67 C66 C65 121.2(5) . . ?
C67 C66 H66 119.4 . . ?
C65 C66 H66 119.4 . . ?
C66 C67 C68 120.2(5) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C67 C68 C69 119.4(5) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 H68 120.3 . . ?
C64 C69 C68 120.4(5) . . ?
C64 C69 C70 111.0(4) . . ?
C68 C69 C70 128.7(5) . . ?
C71 C70 C69 101.2(4) . . ?
C71 C70 C73 112.0(4) . . ?
C69 C70 C73 112.4(4) . . ?
C71 C70 C74 110.9(4) . . ?
C69 C70 C74 111.8(4) . . ?
C73 C70 C74 108.4(4) . . ?
C72 C71 C63 120.3(5) . . ?
C72 C71 C70 128.0(5) . . ?
C63 C71 C70 111.7(4) . . ?
C71 C72 C60 120.5(5) . . ?
C71 C72 H72 119.8 . . ?
C60 C72 H72 119.8 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C74 H74A 109.5 . . ?
C70 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C70 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O2 C75 C76 111.4(4) . . ?
O2 C75 H75A 109.4 . . ?
C76 C75 H75A 109.4 . . ?
O2 C75 H75B 109.4 . . ?
C76 C75 H75B 109.4 . . ?
H75A C75 H75B 108.0 . . ?
C75 C76 C77 109.4(6) . . ?
C75 C76 C85 110.2(6) . . ?
C77 C76 C85 112.2(6) . . ?
C75 C76 H76 108.3 . . ?
C77 C76 H76 108.3 . . ?
C85 C76 H76 108.3 . . ?
C78 C77 C76 118.0(7) . . ?
C78 C77 H77A 107.8 . . ?
C76 C77 H77A 107.8 . . ?
C78 C77 H77B 107.8 . . ?
C76 C77 H77B 107.8 . . ?
H77A C77 H77B 107.1 . . ?
C77 C78 C79 112.2(7) . . ?
C77 C78 H78A 109.2 . . ?
C79 C78 H78A 109.2 . . ?
C77 C78 H78B 109.2 . . ?
C79 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
C80 C79 C78 116.8(9) . . ?
C80 C79 H79A 108.1 . . ?
C78 C79 H79A 108.1 . . ?
C80 C79 H79B 108.1 . . ?
C78 C79 H79B 108.1 . . ?
H79A C79 H79B 107.3 . . ?
C79 C80 C81 115.9(9) . . ?
C79 C80 H80A 108.3 . . ?
C81 C80 H80A 108.3 . . ?
C79 C80 H80B 108.3 . . ?
C81 C80 H80B 108.3 . . ?
H80A C80 H80B 107.4 . . ?
C82 C81 C80 122.3(11) . . ?
C82 C81 H81A 106.8 . . ?
C80 C81 H81A 106.8 . . ?
C82 C81 H81B 106.8 . . ?
C80 C81 H81B 106.8 . . ?
H81A C81 H81B 106.6 . . ?
C81 C82 C83 133.3(14) . . ?
C81 C82 H82A 103.9 . . ?
C83 C82 H82A 103.9 . . ?
C81 C82 H82B 103.9 . . ?
C83 C82 H82B 103.9 . . ?
H82A C82 H82B 105.4 . . ?
C82 C83 C84 158.6(19) . . ?
C82 C83 H83A 96.6 . . ?
C84 C83 H83A 96.6 . . ?
C82 C83 H83B 96.6 . . ?
C84 C83 H83B 96.6 . . ?
H83A C83 H83B 103.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C76 114.3(8) . . ?
C86 C85 H85A 108.7 . . ?
C76 C85 H85A 108.7 . . ?
C86 C85 H85B 108.7 . . ?
C76 C85 H85B 108.7 . . ?
H85A C85 H85B 107.6 . . ?
C87 C86 C85 117.3(10) . . ?
C87 C86 H86A 108.0 . . ?
C85 C86 H86A 108.0 . . ?
C87 C86 H86B 108.0 . . ?
C85 C86 H86B 108.0 . . ?
H86A C86 H86B 107.2 . . ?
C86 C87 C88 115.2(13) . . ?
C86 C87 H87A 108.5 . . ?
C88 C87 H87A 108.5 . . ?
C86 C87 H87B 108.5 . . ?
C88 C87 H87B 108.5 . . ?
H87A C87 H87B 107.5 . . ?
C87 C88 C89 111.2(14) . . ?
C87 C88 H88A 109.4 . . ?
C89 C88 H88A 109.4 . . ?
C87 C88 H88B 109.4 . . ?
C89 C88 H88B 109.4 . . ?
H88A C88 H88B 108.0 . . ?
C88 C89 C90 101.8(14) . . ?
C88 C89 H89A 111.4 . . ?
C90 C89 H89A 111.4 . . ?
C88 C89 H89B 111.4 . . ?
C90 C89 H89B 111.4 . . ?
H89A C89 H89B 109.3 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O2 C75A C76A 131.8(12) . . ?
O2 C75A H75C 104.3 . . ?
C76A C75A H75C 104.3 . . ?
O2 C75A H75D 104.3 . . ?
C76A C75A H75D 104.3 . . ?
H75C C75A H75D 105.6 . . ?
C77A C76A C85A 81(3) . . ?
C77A C76A C75A 101.3(18) . . ?
C85A C76A C75A 86.0(13) . . ?
C77A C76A H76A 125.1 . . ?
C85A C76A H76A 125.1 . . ?
C75A C76A H76A 125.1 . . ?
C78A C77A C76A 106(2) . . ?
C78A C77A H77C 110.6 . . ?
C76A C77A H77C 110.6 . . ?
C78A C77A H77D 110.6 . . ?
C76A C77A H77D 110.6 . . ?
H77C C77A H77D 108.8 . . ?
C79A C78A C77A 120(3) . . ?
C79A C78A H78C 107.3 . . ?
C77A C78A H78C 107.3 . . ?
C79A C78A H78D 107.3 . . ?
C77A C78A H78D 107.3 . . ?
H78C C78A H78D 106.9 . . ?
C78A C79A C80A 110(3) . . ?
C78A C79A H79C 109.6 . . ?
C80A C79A H79C 109.6 . . ?
C78A C79A H79D 109.6 . . ?
C80A C79A H79D 109.6 . . ?
H79C C79A H79D 108.1 . . ?
C81A C80A C79A 120(3) . . ?
C81A C80A H80C 107.3 . . ?
C79A C80A H80C 107.3 . . ?
C81A C80A H80D 107.3 . . ?
C79A C80A H80D 107.3 . . ?
H80C C80A H80D 106.9 . . ?
C80A C81A C82A 134(4) . . ?
C80A C81A H81C 103.8 . . ?
C82A C81A H81C 103.8 . . ?
C80A C81A H81D 103.8 . . ?
C82A C81A H81D 103.8 . . ?
H81C C81A H81D 105.4 . . ?
C81A C82A C83A 132(3) . . ?
C81A C82A H82C 104.3 . . ?
C83A C82A H82C 104.3 . . ?
C81A C82A H82D 104.3 . . ?
C83A C82A H82D 104.3 . . ?
H82C C82A H82D 105.6 . . ?
C82A C83A C84A 131(3) . . ?
C82A C83A H83C 104.5 . . ?
C84A C83A H83C 104.5 . . ?
C82A C83A H83D 104.5 . . ?
C84A C83A H83D 104.5 . . ?
H83C C83A H83D 105.6 . . ?
C83A C84A H84D 109.5 . . ?
C83A C84A H84E 109.5 . . ?
H84D C84A H84E 109.5 . . ?
C83A C84A H84F 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 109.5 . . ?
C86A C85A C76A 117(2) . . ?
C86A C85A H85C 108.1 . . ?
C76A C85A H85C 108.1 . . ?
C86A C85A H85D 108.1 . . ?
C76A C85A H85D 108.1 . . ?
H85C C85A H85D 107.3 . . ?
C85A C86A C87A 106(2) . . ?
C85A C86A H86C 110.6 . . ?
C87A C86A H86C 110.6 . . ?
C85A C86A H86D 110.6 . . ?
C87A C86A H86D 110.6 . . ?
H86C C86A H86D 108.7 . . ?
C88A C87A C86A 105.4(19) . . ?
C88A C87A H87C 110.7 . . ?
C86A C87A H87C 110.7 . . ?
C88A C87A H87D 110.7 . . ?
C86A C87A H87D 110.7 . . ?
H87C C87A H87D 108.8 . . ?
C87A C88A C89A 104(2) . . ?
C87A C88A H88C 110.9 . . ?
C89A C88A H88C 110.9 . . ?
C87A C88A H88D 110.9 . . ?
C89A C88A H88D 110.9 . . ?
H88C C88A H88D 108.9 . . ?
C88A C89A C90A 100.7(19) . . ?
C88A C89A H89C 111.6 . . ?
C90A C89A H89C 111.6 . . ?
C88A C89A H89D 111.6 . . ?
C90A C89A H89D 111.6 . . ?
H89C C89A H89D 109.4 . . ?
C89A C90A H90D 109.5 . . ?
C89A C90A H90E 109.5 . . ?
H90D C90A H90E 109.5 . . ?
C89A C90A H90F 109.5 . . ?
H90D C90A H90F 109.5 . . ?
H90E C90A H90F 109.5 . . ?
F2 B1 F1 107.2(4) . . ?
F2 B1 N3 116.1(5) . . ?
F1 B1 N3 109.0(4) . . ?
F2 B1 N1 108.3(4) . . ?
F1 B1 N1 108.0(5) . . ?
N3 B1 N1 107.9(4) . . ?
F3 B2 F4 109.0(5) . . ?
F3 B2 N4 111.3(5) . . ?
F4 B2 N4 114.1(5) . . ?
F3 B2 N6 108.2(5) . . ?
F4 B2 N6 105.3(5) . . ?
N4 B2 N6 108.6(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
C5 N1 C1 C2 1.6(7) . . . . ?
B1 N1 C1 C2 179.2(5) . . . . ?
N1 C1 C2 C3 -1.2(8) . . . . ?
C1 C2 C3 C4 0.3(8) . . . . ?
C17B O1 C4 C3 -4.4(7) . . . . ?
C17 O1 C4 C3 -4.4(7) . . . . ?
C17A O1 C4 C3 -4.4(7) . . . . ?
C17B O1 C4 C5 177.0(4) . . . . ?
C17 O1 C4 C5 177.0(4) . . . . ?
C17A O1 C4 C5 177.0(4) . . . . ?
C2 C3 C4 O1 -178.5(4) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C6 N2 C5 N1 6.2(7) . . . . ?
C6 N2 C5 C4 -171.9(4) . . . . ?
C1 N1 C5 N2 -179.2(4) . . . . ?
B1 N1 C5 N2 3.3(7) . . . . ?
C1 N1 C5 C4 -1.1(7) . . . . ?
B1 N1 C5 C4 -178.6(4) . . . . ?
O1 C4 C5 N2 -2.8(6) . . . . ?
C3 C4 C5 N2 178.5(5) . . . . ?
O1 C4 C5 N1 179.0(4) . . . . ?
C3 C4 C5 N1 0.3(7) . . . . ?
C5 N2 C6 N3 2.2(7) . . . . ?
C5 N2 C6 C7 -175.2(5) . . . . ?
C9 N3 C6 N2 -176.6(4) . . . . ?
B1 N3 C6 N2 -19.5(7) . . . . ?
C9 N3 C6 C7 1.3(5) . . . . ?
B1 N3 C6 C7 158.4(4) . . . . ?
N2 C6 C7 C8 -6.2(11) . . . . ?
N3 C6 C7 C8 176.0(6) . . . . ?
N2 C6 C7 C10 175.7(5) . . . . ?
N3 C6 C7 C10 -2.1(5) . . . . ?
C10 C7 C8 N4 -2.5(5) . . . . ?
C6 C7 C8 N4 179.5(6) . . . . ?
C10 C7 C8 C33 178.6(5) . . . . ?
C6 C7 C8 C33 0.6(10) . . . . ?
C11 N4 C8 C7 1.6(5) . . . . ?
B2 N4 C8 C7 -173.7(5) . . . . ?
C11 N4 C8 C33 -179.4(4) . . . . ?
B2 N4 C8 C33 5.3(8) . . . . ?
C6 N3 C9 C10 0.1(5) . . . . ?
B1 N3 C9 C10 -154.2(5) . . . . ?
C6 N3 C9 C54 -177.0(4) . . . . ?
B1 N3 C9 C54 28.8(7) . . . . ?
N3 C9 C10 C7 -1.4(5) . . . . ?
C54 C9 C10 C7 175.5(5) . . . . ?
N3 C9 C10 C11 -179.9(6) . . . . ?
C54 C9 C10 C11 -3.0(10) . . . . ?
C8 C7 C10 C9 -176.6(4) . . . . ?
C6 C7 C10 C9 2.2(5) . . . . ?
C8 C7 C10 C11 2.4(5) . . . . ?
C6 C7 C10 C11 -178.8(4) . . . . ?
C12 N5 C11 N4 4.3(7) . . . . ?
C12 N5 C11 C10 -167.9(5) . . . . ?
C8 N4 C11 N5 -173.6(4) . . . . ?
B2 N4 C11 N5 2.3(7) . . . . ?
C8 N4 C11 C10 -0.1(5) . . . . ?
B2 N4 C11 C10 175.8(5) . . . . ?
C9 C10 C11 N5 -9.5(10) . . . . ?
C7 C10 C11 N5 172.0(5) . . . . ?
C9 C10 C11 N4 177.1(6) . . . . ?
C7 C10 C11 N4 -1.4(5) . . . . ?
C11 N5 C12 N6 -3.0(7) . . . . ?
C11 N5 C12 C13 173.7(4) . . . . ?
C16 N6 C12 N5 179.7(5) . . . . ?
B2 N6 C12 N5 -4.5(8) . . . . ?
C16 N6 C12 C13 3.0(7) . . . . ?
B2 N6 C12 C13 178.8(5) . . . . ?
C75A O2 C13 C14 8.8(8) . . . . ?
C75 O2 C13 C14 8.8(8) . . . . ?
C75A O2 C13 C12 -172.0(4) . . . . ?
C75 O2 C13 C12 -172.0(4) . . . . ?
N5 C12 C13 C14 178.9(5) . . . . ?
N6 C12 C13 C14 -4.3(8) . . . . ?
N5 C12 C13 O2 -0.4(7) . . . . ?
N6 C12 C13 O2 176.4(4) . . . . ?
O2 C13 C14 C15 -177.1(5) . . . . ?
C12 C13 C14 C15 3.7(8) . . . . ?
C13 C14 C15 C16 -2.0(9) . . . . ?
C12 N6 C16 C15 -1.3(8) . . . . ?
B2 N6 C16 C15 -177.3(5) . . . . ?
C14 C15 C16 N6 0.7(9) . . . . ?
C4 O1 C17 C18 77.5(7) . . . . ?
O1 C17 C18 C27 92.0(12) . . . . ?
O1 C17 C18 C19 -162.1(10) . . . . ?
C27 C18 C19 C20 -121(2) . . . . ?
C17 C18 C19 C20 116.0(18) . . . . ?
C18 C19 C20 C21 -148(2) . . . . ?
C19 C20 C21 C22 154(3) . . . . ?
C20 C21 C22 C23 174(3) . . . . ?
C21 C22 C23 C24 157(3) . . . . ?
C22 C23 C24 C25 141(3) . . . . ?
C23 C24 C25 C26 71(3) . . . . ?
C17 C18 C27 C28 -71.2(18) . . . . ?
C19 C18 C27 C28 176.5(17) . . . . ?
C18 C27 C28 C29 -176.0(16) . . . . ?
C27 C28 C29 C30 173.0(18) . . . . ?
C28 C29 C30 C31 -177.7(19) . . . . ?
C29 C30 C31 C32 -66(3) . . . . ?
C4 O1 C17A C18A 77.5(7) . . . . ?
O1 C17A C18A C27A 82.6(16) . . . . ?
O1 C17A C18A C19A -159.6(11) . . . . ?
C27A C18A C19A C20A -170(3) . . . . ?
C17A C18A C19A C20A 69(3) . . . . ?
C18A C19A C20A C21A 65(4) . . . . ?
C19A C20A C21A C22A -167(2) . . . . ?
C20A C21A C22A C23A 177(2) . . . . ?
C21A C22A C23A C24A -134(2) . . . . ?
C22A C23A C24A C25A 162(2) . . . . ?
C23A C24A C25A C26A 72(3) . . . . ?
C17A C18A C27A C28A -51(3) . . . . ?
C19A C18A C27A C28A -166(2) . . . . ?
C18A C27A C28A C29A -175(3) . . . . ?
C27A C28A C29A C30A 159(3) . . . . ?
C28A C29A C30A C31A -129(3) . . . . ?
C29A C30A C31A C32A -143(3) . . . . ?
C4 O1 C17B C18B 77.5(7) . . . . ?
O1 C17B C18B C27B 60.1(10) . . . . ?
O1 C17B C18B C19B -162.4(11) . . . . ?
C17B C18B C19B C20B 53.4(19) . . . . ?
C27B C18B C19B C20B 178.0(15) . . . . ?
C18B C19B C20B C21B 127.8(17) . . . . ?
C19B C20B C21B C22B -173.1(18) . . . . ?
C20B C21B C22B C23B 68(3) . . . . ?
C21B C22B C23B C24B 129(3) . . . . ?
C22B C23B C24B C25B -133(3) . . . . ?
C23B C24B C25B C26B 155(3) . . . . ?
C17B C18B C27B C28B -127(4) . . . . ?
C19B C18B C27B C28B 96(5) . . . . ?
C18B C27B C28B C29B -163(4) . . . . ?
C27B C28B C29B C30B 35(14) . . . . ?
C28B C29B C30B C31B 179(8) . . . . ?
C29B C30B C31B C32B 165(2) . . . . ?
C7 C8 C33 C34 27.2(7) . . . . ?
N4 C8 C33 C34 -151.6(4) . . . . ?
C7 C8 C33 C38 -149.4(5) . . . . ?
N4 C8 C33 C38 31.8(7) . . . . ?
C38 C33 C34 C35 0.0(7) . . . . ?
C8 C33 C34 C35 -176.7(4) . . . . ?
C33 C34 C35 C36 1.9(7) . . . . ?
C34 C35 C36 C37 -1.8(7) . . . . ?
C34 C35 C36 C39 176.5(4) . . . . ?
C35 C36 C37 C38 -0.2(7) . . . . ?
C39 C36 C37 C38 -178.5(4) . . . . ?
C34 C33 C38 C37 -2.1(7) . . . . ?
C8 C33 C38 C37 174.5(4) . . . . ?
C36 C37 C38 C33 2.2(7) . . . . ?
C37 C36 C39 C51 -139.8(5) . . . . ?
C35 C36 C39 C51 41.9(6) . . . . ?
C37 C36 C39 C40 40.7(6) . . . . ?
C35 C36 C39 C40 -137.5(5) . . . . ?
C51 C39 C40 C41 -1.8(7) . . . . ?
C36 C39 C40 C41 177.7(4) . . . . ?
C39 C40 C41 C42 0.6(7) . . . . ?
C40 C41 C42 C50 0.8(7) . . . . ?
C40 C41 C42 C43 -177.0(4) . . . . ?
C41 C42 C43 C44 1.4(8) . . . . ?
C50 C42 C43 C44 -176.6(5) . . . . ?
C41 C42 C43 C48 177.2(5) . . . . ?
C50 C42 C43 C48 -0.8(5) . . . . ?
C48 C43 C44 C45 -0.6(7) . . . . ?
C42 C43 C44 C45 174.7(4) . . . . ?
C43 C44 C45 C46 -0.1(7) . . . . ?
C44 C45 C46 C47 2.0(8) . . . . ?
C45 C46 C47 C48 -3.2(7) . . . . ?
C46 C47 C48 C43 2.4(7) . . . . ?
C46 C47 C48 C49 -178.7(5) . . . . ?
C44 C43 C48 C47 -0.6(7) . . . . ?
C42 C43 C48 C47 -176.9(4) . . . . ?
C44 C43 C48 C49 -179.6(4) . . . . ?
C42 C43 C48 C49 4.1(5) . . . . ?
C47 C48 C49 C50 175.6(5) . . . . ?
C43 C48 C49 C50 -5.5(5) . . . . ?
C47 C48 C49 C53 55.7(7) . . . . ?
C43 C48 C49 C53 -125.4(4) . . . . ?
C47 C48 C49 C52 -67.2(7) . . . . ?
C43 C48 C49 C52 111.7(5) . . . . ?
C41 C42 C50 C51 -1.0(7) . . . . ?
C43 C42 C50 C51 177.3(4) . . . . ?
C41 C42 C50 C49 178.9(4) . . . . ?
C43 C42 C50 C49 -2.9(5) . . . . ?
C48 C49 C50 C51 -175.2(4) . . . . ?
C53 C49 C50 C51 -56.2(6) . . . . ?
C52 C49 C50 C51 67.7(6) . . . . ?
C48 C49 C50 C42 5.0(5) . . . . ?
C53 C49 C50 C42 124.0(4) . . . . ?
C52 C49 C50 C42 -112.1(4) . . . . ?
C40 C39 C51 C50 1.6(7) . . . . ?
C36 C39 C51 C50 -177.8(4) . . . . ?
C42 C50 C51 C39 -0.3(7) . . . . ?
C49 C50 C51 C39 179.9(4) . . . . ?
C10 C9 C54 C59 -140.4(5) . . . . ?
N3 C9 C54 C59 36.0(7) . . . . ?
C10 C9 C54 C55 33.7(7) . . . . ?
N3 C9 C54 C55 -149.9(4) . . . . ?
C59 C54 C55 C56 -2.8(7) . . . . ?
C9 C54 C55 C56 -177.4(4) . . . . ?
C54 C55 C56 C57 1.1(7) . . . . ?
C55 C56 C57 C58 0.5(7) . . . . ?
C55 C56 C57 C60 -177.9(4) . . . . ?
C56 C57 C58 C59 -0.2(7) . . . . ?
C60 C57 C58 C59 178.2(4) . . . . ?
C57 C58 C59 C54 -1.6(7) . . . . ?
C55 C54 C59 C58 3.1(7) . . . . ?
C9 C54 C59 C58 177.3(4) . . . . ?
C56 C57 C60 C61 -158.0(5) . . . . ?
C58 C57 C60 C61 23.7(7) . . . . ?
C56 C57 C60 C72 19.6(7) . . . . ?
C58 C57 C60 C72 -158.7(4) . . . . ?
C72 C60 C61 C62 1.0(7) . . . . ?
C57 C60 C61 C62 178.6(4) . . . . ?
C60 C61 C62 C63 -2.3(7) . . . . ?
C61 C62 C63 C71 1.8(7) . . . . ?
C61 C62 C63 C64 -179.1(4) . . . . ?
C71 C63 C64 C69 0.1(5) . . . . ?
C62 C63 C64 C69 -179.1(5) . . . . ?
C71 C63 C64 C65 179.6(5) . . . . ?
C62 C63 C64 C65 0.3(9) . . . . ?
C69 C64 C65 C66 -1.4(7) . . . . ?
C63 C64 C65 C66 179.2(4) . . . . ?
C64 C65 C66 C67 1.6(7) . . . . ?
C65 C66 C67 C68 -1.5(7) . . . . ?
C66 C67 C68 C69 1.2(7) . . . . ?
C65 C64 C69 C68 1.2(7) . . . . ?
C63 C64 C69 C68 -179.3(4) . . . . ?
C65 C64 C69 C70 -179.5(4) . . . . ?
C63 C64 C69 C70 0.0(5) . . . . ?
C67 C68 C69 C64 -1.1(7) . . . . ?
C67 C68 C69 C70 179.8(5) . . . . ?
C64 C69 C70 C71 -0.1(5) . . . . ?
C68 C69 C70 C71 179.1(5) . . . . ?
C64 C69 C70 C73 119.6(4) . . . . ?
C68 C69 C70 C73 -61.3(6) . . . . ?
C64 C69 C70 C74 -118.2(4) . . . . ?
C68 C69 C70 C74 60.9(7) . . . . ?
C62 C63 C71 C72 0.1(7) . . . . ?
C64 C63 C71 C72 -179.3(4) . . . . ?
C62 C63 C71 C70 179.1(4) . . . . ?
C64 C63 C71 C70 -0.2(5) . . . . ?
C69 C70 C71 C72 179.2(5) . . . . ?
C73 C70 C71 C72 59.2(6) . . . . ?
C74 C70 C71 C72 -62.1(7) . . . . ?
C69 C70 C71 C63 0.2(5) . . . . ?
C73 C70 C71 C63 -119.7(4) . . . . ?
C74 C70 C71 C63 119.0(4) . . . . ?
C63 C71 C72 C60 -1.4(7) . . . . ?
C70 C71 C72 C60 179.7(4) . . . . ?
C61 C60 C72 C71 0.9(7) . . . . ?
C57 C60 C72 C71 -176.8(4) . . . . ?
C13 O2 C75 C76 -100.7(6) . . . . ?
O2 C75 C76 C77 -69.3(7) . . . . ?
O2 C75 C76 C85 167.0(6) . . . . ?
C75 C76 C77 C78 175.5(6) . . . . ?
C85 C76 C77 C78 -61.9(10) . . . . ?
C76 C77 C78 C79 176.4(7) . . . . ?
C77 C78 C79 C80 169.7(9) . . . . ?
C78 C79 C80 C81 -178.5(10) . . . . ?
C79 C80 C81 C82 -155.9(14) . . . . ?
C80 C81 C82 C83 149.0(19) . . . . ?
C81 C82 C83 C84 171(5) . . . . ?
C75 C76 C85 C86 -68.6(10) . . . . ?
C77 C76 C85 C86 169.3(8) . . . . ?
C76 C85 C86 C87 -75.2(15) . . . . ?
C85 C86 C87 C88 177.1(12) . . . . ?
C86 C87 C88 C89 -148.7(15) . . . . ?
C87 C88 C89 C90 176.9(14) . . . . ?
C13 O2 C75A C76A -135.6(11) . . . . ?
O2 C75A C76A C77A 17(3) . . . . ?
O2 C75A C76A C85A 97.1(17) . . . . ?
C85A C76A C77A C78A 108(4) . . . . ?
C75A C76A C77A C78A -168(3) . . . . ?
C76A C77A C78A C79A 156(5) . . . . ?
C77A C78A C79A C80A 171(5) . . . . ?
C78A C79A C80A C81A 162(5) . . . . ?
C79A C80A C81A C82A -131(6) . . . . ?
C80A C81A C82A C83A -103(7) . . . . ?
C81A C82A C83A C84A 176(5) . . . . ?
C77A C76A C85A C86A -172(4) . . . . ?
C75A C76A C85A C86A 86(4) . . . . ?
C76A C85A C86A C87A -162(3) . . . . ?
C85A C86A C87A C88A -162(4) . . . . ?
C86A C87A C88A C89A 161(4) . . . . ?
C87A C88A C89A C90A 144(3) . . . . ?
C9 N3 B1 F2 -61.2(7) . . . . ?
C6 N3 B1 F2 146.3(4) . . . . ?
C9 N3 B1 F1 59.9(6) . . . . ?
C6 N3 B1 F1 -92.5(5) . . . . ?
C9 N3 B1 N1 177.0(4) . . . . ?
C6 N3 B1 N1 24.6(6) . . . . ?
C1 N1 B1 F2 37.9(6) . . . . ?
C5 N1 B1 F2 -144.5(4) . . . . ?
C1 N1 B1 F1 -77.9(5) . . . . ?
C5 N1 B1 F1 99.7(5) . . . . ?
C1 N1 B1 N3 164.3(4) . . . . ?
C5 N1 B1 N3 -18.1(6) . . . . ?
C11 N4 B2 F3 -127.2(5) . . . . ?
C8 N4 B2 F3 47.6(7) . . . . ?
C11 N4 B2 F4 108.9(5) . . . . ?
C8 N4 B2 F4 -76.3(7) . . . . ?
C11 N4 B2 N6 -8.3(7) . . . . ?
C8 N4 B2 N6 166.6(4) . . . . ?
C16 N6 B2 F3 -53.6(6) . . . . ?
C12 N6 B2 F3 130.6(5) . . . . ?
C16 N6 B2 F4 62.9(6) . . . . ?
C12 N6 B2 F4 -113.0(5) . . . . ?
C16 N6 B2 N4 -174.5(5) . . . . ?
C12 N6 B2 N4 9.6(7) . . . . ?

_refine_diff_density_max         0.352
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.055



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/dichloromethane'
