# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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_flex3_0m
_database_code_depnum_ccdc_archive 'CCDC 1026064'
_audit_update_record             
;
2014-09-25 deposited with the CCDC.
2015-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H55 B F2 N2 O2'
_chemical_formula_weight         788.79

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.385(3)
_cell_length_b                   12.928(3)
_cell_length_c                   15.373(4)
_cell_angle_alpha                95.319(3)
_cell_angle_beta                 111.299(3)
_cell_angle_gamma                105.141(3)
_cell_volume                     2165.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1417
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.14

_exptl_crystal_description       block
_exptl_crystal_colour            'metallic purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11527
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.454
_diffrn_reflns_theta_max         26.636
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             8723
_reflns_number_gt                6782
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0450P)²+1.8000P] 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         8723
_refine_ls_number_parameters     585
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.1198
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.012
_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 0.78561(16) 0.46314(13) 0.60266(12) 0.0211(4) Uani 1 1 d . . . . .
C6 C 0.88162(17) 0.41802(14) 0.62674(13) 0.0253(4) Uani 1 1 d . . . . .
C5 C 0.92441(17) 0.39178(15) 0.71594(14) 0.0281(4) Uani 1 1 d . . . . .
H1 H 0.9910 0.3634 0.7331 0.034 Uiso 1 1 calc R U . . .
C3 C 0.77386(19) 0.44559(16) 0.75377(13) 0.0307(4) Uani 1 1 d . . . . .
H2 H 0.7356 0.4529 0.7965 0.037 Uiso 1 1 calc R U . . .
C4 C 0.87274(18) 0.40581(15) 0.78094(13) 0.0300(4) Uani 1 1 d . . . . .
C2 C 0.72948(17) 0.47496(15) 0.66606(13) 0.0272(4) Uani 1 1 d . . . . .
C8 C 0.6217(2) 0.5175(2) 0.63990(16) 0.0428(5) Uani 1 1 d . . . . .
H32 H 0.5901 0.5131 0.6898 0.064 Uiso 1 1 calc R U . . .
H33 H 0.5575 0.4731 0.5790 0.064 Uiso 1 1 calc R U . . .
H34 H 0.6477 0.5939 0.6340 0.064 Uiso 1 1 calc R U . . .
C7 C 0.9400(2) 0.3980(2) 0.55852(17) 0.0427(5) Uani 1 1 d . . . . .
H35 H 1.0256 0.4041 0.5949 0.064 Uiso 1 1 calc R U . . .
H36 H 0.9361 0.4526 0.5182 0.064 Uiso 1 1 calc R U . . .
H37 H 0.8961 0.3244 0.5182 0.064 Uiso 1 1 calc R U . . .
C9 C 0.9224(2) 0.37819(19) 0.87771(15) 0.0422(5) Uani 1 1 d . . . . .
H26 H 0.9797 0.3378 0.8792 0.063 Uiso 1 1 calc R U . . .
H27 H 0.8549 0.3329 0.8901 0.063 Uiso 1 1 calc R U . . .
H28 H 0.9649 0.4459 0.9267 0.063 Uiso 1 1 calc R U . . .
C11 C 0.67556(16) 0.43850(14) 0.42358(12) 0.0219(4) Uani 1 1 d . . . . .
C16 C 0.87375(16) 0.70384(14) 0.60183(13) 0.0227(4) Uani 1 1 d . . . . .
H3 H 0.9044 0.6956 0.6662 0.027 Uiso 1 1 calc R U . . .
C15 C 0.80143(16) 0.61882(14) 0.52074(12) 0.0222(4) Uani 1 1 d . . . . .
C14 C 0.58759(16) 0.39721(14) 0.26631(13) 0.0229(4) Uani 1 1 d . . . . .
H4 H 0.5625 0.4035 0.2014 0.027 Uiso 1 1 calc R U . . .
C13 C 0.55663(16) 0.29890(14) 0.29743(13) 0.0230(4) Uani 1 1 d . . . . .
C17 C 0.89218(16) 0.80179(14) 0.57063(13) 0.0226(4) Uani 1 1 d . . . . .
C18 C 0.83242(16) 0.77384(14) 0.47014(13) 0.0235(4) Uani 1 1 d . . . . .
H5 H 0.8309 0.8248 0.4293 0.028 Uiso 1 1 calc R U . . .
C10 C 0.75104(16) 0.50629(14) 0.51309(12) 0.0211(4) Uani 1 1 d . . . . .
C12 C 0.61112(16) 0.32517(14) 0.39634(13) 0.0234(4) Uani 1 1 d . . . . .
H6 H 0.6060 0.2760 0.4380 0.028 Uiso 1 1 calc R U . . .
C25 C 0.80482(16) 0.99486(14) 0.52847(12) 0.0228(4) Uani 1 1 d . . . . .
C41 C 0.82390(18) 0.31881(16) 0.18560(15) 0.0311(4) Uani 1 1 d . . . . .
H7 H 0.9035 0.3521 0.2345 0.037 Uiso 1 1 calc R U . . .
C19 C 0.96139(16) 0.91324(14) 0.62941(12) 0.0227(4) Uani 1 1 d . . . . .
C37 C 0.61251(17) 0.21153(14) 0.13738(13) 0.0234(4) Uani 1 1 d . . . . .
C33 C 0.30656(17) 0.02551(15) 0.19217(13) 0.0259(4) Uani 1 1 d . . . . .
C24 C 0.92368(16) 1.00476(14) 0.60608(13) 0.0232(4) Uani 1 1 d . . . . .
C42 C 0.73003(17) 0.26011(15) 0.20871(14) 0.0267(4) Uani 1 1 d . . . . .
H8 H 0.7460 0.2532 0.2728 0.032 Uiso 1 1 calc R U . . .
C29 C 0.58475(17) 0.91101(14) 0.45149(13) 0.0256(4) Uani 1 1 d . . . . .
C26 C 0.79764(18) 1.06276(15) 0.46275(14) 0.0296(4) Uani 1 1 d . . . . .
H38 H 0.8698 1.1152 0.4663 0.036 Uiso 1 1 calc R U . . .
C36 C 0.50825(16) 0.14941(14) 0.15875(13) 0.0231(4) Uani 1 1 d . . . . .
C31 C 0.48235(16) 0.18973(14) 0.23474(12) 0.0231(4) Uani 1 1 d . . . . .
C38 C 0.59200(17) 0.22201(14) 0.04339(13) 0.0253(4) Uani 1 1 d . . . . .
H9 H 0.5126 0.1889 -0.0058 0.030 Uiso 1 1 calc R U . . .
C22 C 1.10716(18) 1.12141(15) 0.73957(14) 0.0316(4) Uani 1 1 d . . . . .
H10 H 1.1574 1.1929 0.7756 0.038 Uiso 1 1 calc R U . . .
C35 C 0.43202(17) 0.04664(14) 0.10170(13) 0.0261(4) Uani 1 1 d . . . . .
H11 H 0.4482 0.0175 0.0504 0.031 Uiso 1 1 calc R U . . .
C30 C 0.69724(17) 0.91910(14) 0.52206(13) 0.0235(4) Uani 1 1 d . . . . .
H12 H 0.7009 0.8724 0.5666 0.028 Uiso 1 1 calc R U . . .
C34 C 0.33365(17) -0.01397(15) 0.11780(13) 0.0276(4) Uani 1 1 d . . . . .
H13 H 0.2839 -0.0836 0.0775 0.033 Uiso 1 1 calc R U . . .
C39 C 0.68689(18) 0.28047(15) 0.02118(14) 0.0287(4) Uani 1 1 d . . . . .
C20 C 1.06882(17) 0.92875(15) 0.70910(13) 0.0275(4) Uani 1 1 d . . . . .
H14 H 1.0926 0.8666 0.7254 0.033 Uiso 1 1 calc R U . . .
C28 C 0.57819(18) 0.97863(16) 0.38587(14) 0.0313(4) Uani 1 1 d . . . . .
H15 H 0.5017 0.9736 0.3374 0.038 Uiso 1 1 calc R U . . .
C23 C 0.99990(18) 1.10821(15) 0.66194(14) 0.0280(4) Uani 1 1 d . . . . .
H16 H 0.9774 1.1710 0.6461 0.034 Uiso 1 1 calc R U . . .
C40 C 0.80312(18) 0.32931(16) 0.09311(15) 0.0324(4) Uani 1 1 d . . . . .
H17 H 0.8679 0.3698 0.0785 0.039 Uiso 1 1 calc R U . . .
C21 C 1.14239(18) 1.03140(16) 0.76557(14) 0.0306(4) Uani 1 1 d . . . . .
C27 C 0.6859(2) 1.05401(17) 0.39256(15) 0.0353(5) Uani 1 1 d . . . . .
H18 H 0.6823 1.1004 0.3478 0.042 Uiso 1 1 calc R U . . .
C32 C 0.1829(5) 0.2946(4) 0.0770(4) 0.0554(15) Uani 0.559(5) 1 d . . P A 1
H42 H 0.2385 0.3103 0.1453 0.066 Uiso 0.559(5) 1 calc R U P A 1
H43 H 0.1315 0.3431 0.0693 0.066 Uiso 0.559(5) 1 calc R U P A 1
C44 C 0.38288(17) 0.12732(14) 0.24983(13) 0.0254(4) Uani 1 1 d . . . . .
H19 H 0.3666 0.1554 0.3014 0.031 Uiso 1 1 calc R U . . .
C45 C 0.19735(19) -0.03812(17) 0.20846(15) 0.0343(5) Uani 1 1 d . . . . .
H82 H 0.1247 -0.0216 0.1680 0.051 Uiso 1 1 calc R U . . .
H83 H 0.2118 -0.0173 0.2757 0.051 Uiso 1 1 calc R U . . .
H84 H 0.1845 -0.1167 0.1923 0.051 Uiso 1 1 calc R U . . .
C47 C 0.36859(18) 0.82969(16) 0.38706(15) 0.0332(4) Uani 1 1 d . . . . .
H20 H 0.3565 0.9009 0.3980 0.050 Uiso 1 1 calc R U . . .
H21 H 0.3056 0.7730 0.3959 0.050 Uiso 1 1 calc R U . . .
H22 H 0.3629 0.8121 0.3218 0.050 Uiso 1 1 calc R U . . .
C46 C 0.5546(2) 0.25539(19) -0.14338(15) 0.0393(5) Uani 1 1 d . . . . .
H39 H 0.5248 0.1752 -0.1548 0.059 Uiso 1 1 calc R U . . .
H40 H 0.5576 0.2780 -0.2018 0.059 Uiso 1 1 calc R U . . .
H41 H 0.4992 0.2854 -0.1250 0.059 Uiso 1 1 calc R U . . .
C43 C 1.2576(2) 1.04337(19) 0.85093(16) 0.0450(6) Uani 1 1 d . . . . .
H23 H 1.2415 0.9859 0.8861 0.067 Uiso 1 1 calc R U . . .
H24 H 1.2850 1.1154 0.8927 0.067 Uiso 1 1 calc R U . . .
H25 H 1.3214 1.0366 0.8295 0.067 Uiso 1 1 calc R U . . .
O2 O 0.48620(12) 0.83401(11) 0.45322(10) 0.0318(3) Uani 1 1 d . . . . .
O1 O 0.67435(14) 0.29551(12) -0.06837(10) 0.0376(3) Uani 1 1 d . . . . .
F2 F 0.61261(11) 0.63996(9) 0.28843(8) 0.0389(3) Uani 1 1 d . . . . .
F1 F 0.78546(11) 0.61203(9) 0.28879(8) 0.0361(3) Uani 1 1 d . . . . .
B1 B 0.70777(19) 0.60196(16) 0.33525(15) 0.0236(4) Uani 1 1 d . . . . .
N1 N 0.65704(13) 0.48038(11) 0.34083(10) 0.0219(3) Uani 1 1 d . . . . .
N2 N 0.77820(13) 0.66547(11) 0.44043(10) 0.0216(3) Uani 1 1 d . . . . .
C52 C -0.0025(10) 0.1471(7) 0.0789(7) 0.069(2) Uani 0.559(5) 1 d . . P A 1
H76 H -0.0488 0.0688 0.0561 0.103 Uiso 0.559(5) 1 calc R U P A 1
H77 H 0.0308 0.1651 0.1488 0.103 Uiso 0.559(5) 1 calc R U P A 1
H78 H -0.0566 0.1901 0.0529 0.103 Uiso 0.559(5) 1 calc R U P A 1
C48 C 0.3076(5) 0.4282(4) 0.0320(3) 0.1093(16) Uani 1 1 d . . . . .
H44 H 0.3572 0.4573 0.1012 0.131 Uiso 0.559(5) 1 calc R U P A 1
H45 H 0.2406 0.4607 0.0120 0.131 Uiso 0.559(5) 1 calc R U P A 1
H46 H 0.2636 0.4730 0.0521 0.131 Uiso 0.441(5) 1 calc R U P A 2
H47 H 0.3954 0.4715 0.0590 0.131 Uiso 0.441(5) 1 calc R U P A 2
C50 C 0.2628(7) 0.4045(5) -0.0682(4) 0.0585(19) Uani 0.441(5) 1 d . . P A 2
H70 H 0.2745 0.4731 -0.0912 0.088 Uiso 0.441(5) 1 calc R U P A 2
H71 H 0.3071 0.3612 -0.0882 0.088 Uiso 0.441(5) 1 calc R U P A 2
H72 H 0.1755 0.3627 -0.0951 0.088 Uiso 0.441(5) 1 calc R U P A 2
C49 C 0.2616(7) 0.3210(5) 0.0155(5) 0.075(2) Uani 0.559(5) 1 d . . P A 1
H48 H 0.3280 0.2876 0.0345 0.090 Uiso 0.559(5) 1 calc R U P A 1
H49 H 0.2095 0.2914 -0.0532 0.090 Uiso 0.559(5) 1 calc R U P A 1
C51 C 0.0994(6) 0.1731(4) 0.0469(4) 0.0591(15) Uani 0.559(5) 1 d . . P A 1
H50 H 0.0641 0.1518 -0.0236 0.071 Uiso 0.559(5) 1 calc R U P A 1
H51 H 0.1512 0.1269 0.0720 0.071 Uiso 0.559(5) 1 calc R U P A 1
C53 C 0.1070(9) 0.2400(8) 0.1076(10) 0.114(4) Uani 0.441(5) 1 d . . P A 2
H52 H 0.1676 0.2739 0.1738 0.137 Uiso 0.441(5) 1 calc R U P A 2
H53 H 0.0608 0.2910 0.0851 0.137 Uiso 0.441(5) 1 calc R U P A 2
C54 C 0.1775(8) 0.2240(9) 0.0417(7) 0.082(3) Uani 0.441(5) 1 d . . P A 2
H54 H 0.1983 0.1552 0.0466 0.099 Uiso 0.441(5) 1 calc R U P A 2
H55 H 0.1248 0.2191 -0.0258 0.099 Uiso 0.441(5) 1 calc R U P A 2
C55 C 0.2905(7) 0.3186(6) 0.0734(6) 0.066(2) Uani 0.441(5) 1 d . . P A 2
H56 H 0.3533 0.2879 0.0670 0.080 Uiso 0.441(5) 1 calc R U P A 2
H57 H 0.3154 0.3432 0.1427 0.080 Uiso 0.441(5) 1 calc R U P A 2
C57 C 0.3949(8) 0.4616(5) -0.0289(5) 0.092(3) Uani 0.559(5) 1 d . . P A 1
H73 H 0.4293 0.5415 -0.0167 0.138 Uiso 0.559(5) 1 calc R U P A 1
H74 H 0.4613 0.4297 -0.0084 0.138 Uiso 0.559(5) 1 calc R U P A 1
H75 H 0.3451 0.4332 -0.0973 0.138 Uiso 0.559(5) 1 calc R U P A 1
C58 C 0.033(2) 0.150(2) 0.1080(19) 0.204(13) Uani 0.441(5) 1 d . . P A 2
H85 H -0.0080 0.1643 0.1496 0.306 Uiso 0.441(5) 1 calc R U P A 2
H86 H -0.0288 0.1164 0.0429 0.306 Uiso 0.441(5) 1 calc R U P A 2
H87 H 0.0781 0.0992 0.1317 0.306 Uiso 0.441(5) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.405(3) . ?
C1 C2 1.406(3) . ?
C1 C10 1.493(2) . ?
C6 C5 1.389(3) . ?
C6 C7 1.513(3) . ?
C5 C4 1.390(3) . ?
C5 H1 0.9500 . ?
C3 C2 1.389(3) . ?
C3 C4 1.391(3) . ?
C3 H2 0.9500 . ?
C4 C9 1.506(3) . ?
C2 C8 1.510(3) . ?
C8 H32 0.9800 . ?
C8 H33 0.9800 . ?
C8 H34 0.9800 . ?
C7 H35 0.9800 . ?
C7 H36 0.9800 . ?
C7 H37 0.9800 . ?
C9 H26 0.9800 . ?
C9 H27 0.9800 . ?
C9 H28 0.9800 . ?
C11 N1 1.395(2) . ?
C11 C10 1.396(2) . ?
C11 C12 1.411(2) . ?
C16 C17 1.388(2) . ?
C16 C15 1.409(2) . ?
C16 H3 0.9500 . ?
C15 N2 1.393(2) . ?
C15 C10 1.400(2) . ?
C14 N1 1.335(2) . ?
C14 C13 1.408(2) . ?
C14 H4 0.9500 . ?
C13 C12 1.386(3) . ?
C13 C31 1.481(2) . ?
C17 C18 1.411(3) . ?
C17 C19 1.476(2) . ?
C18 N2 1.338(2) . ?
C18 H5 0.9500 . ?
C12 H6 0.9500 . ?
C25 C26 1.393(3) . ?
C25 C30 1.396(3) . ?
C25 C24 1.485(3) . ?
C41 C40 1.376(3) . ?
C41 C42 1.394(3) . ?
C41 H7 0.9500 . ?
C19 C20 1.394(3) . ?
C19 C24 1.411(2) . ?
C37 C42 1.397(3) . ?
C37 C38 1.399(3) . ?
C37 C36 1.495(3) . ?
C33 C44 1.392(3) . ?
C33 C34 1.393(3) . ?
C33 C45 1.507(3) . ?
C24 C23 1.399(3) . ?
C42 H8 0.9500 . ?
C29 O2 1.369(2) . ?
C29 C28 1.389(3) . ?
C29 C30 1.391(3) . ?
C26 C27 1.379(3) . ?
C26 H38 0.9500 . ?
C36 C35 1.397(2) . ?
C36 C31 1.409(2) . ?
C31 C44 1.395(3) . ?
C38 C39 1.394(3) . ?
C38 H9 0.9500 . ?
C22 C23 1.382(3) . ?
C22 C21 1.389(3) . ?
C22 H10 0.9500 . ?
C35 C34 1.384(3) . ?
C35 H11 0.9500 . ?
C30 H12 0.9500 . ?
C34 H13 0.9500 . ?
C39 O1 1.367(2) . ?
C39 C40 1.390(3) . ?
C20 C21 1.387(3) . ?
C20 H14 0.9500 . ?
C28 C27 1.394(3) . ?
C28 H15 0.9500 . ?
C23 H16 0.9500 . ?
C40 H17 0.9500 . ?
C21 C43 1.507(3) . ?
C27 H18 0.9500 . ?
C32 C51 1.556(7) . ?
C32 C49 1.586(9) . ?
C32 H42 0.9900 . ?
C32 H43 0.9900 . ?
C44 H19 0.9500 . ?
C45 H82 0.9800 . ?
C45 H83 0.9800 . ?
C45 H84 0.9800 . ?
C47 O2 1.425(2) . ?
C47 H20 0.9800 . ?
C47 H21 0.9800 . ?
C47 H22 0.9800 . ?
C46 O1 1.430(3) . ?
C46 H39 0.9800 . ?
C46 H40 0.9800 . ?
C46 H41 0.9800 . ?
C43 H23 0.9800 . ?
C43 H24 0.9800 . ?
C43 H25 0.9800 . ?
F2 B1 1.378(2) . ?
F1 B1 1.380(2) . ?
B1 N2 1.551(2) . ?
B1 N1 1.556(2) . ?
C52 C51 1.485(13) . ?
C52 H76 0.9800 . ?
C52 H77 0.9800 . ?
C52 H78 0.9800 . ?
C48 C49 1.314(7) . ?
C48 C50 1.408(7) . ?
C48 C55 1.601(9) . ?
C48 C57 1.674(8) . ?
C48 H44 0.9900 . ?
C48 H45 0.9900 . ?
C48 H46 0.9900 . ?
C48 H47 0.9900 . ?
C50 H70 0.9800 . ?
C50 H71 0.9800 . ?
C50 H72 0.9800 . ?
C49 H48 0.9900 . ?
C49 H49 0.9900 . ?
C51 H50 0.9900 . ?
C51 H51 0.9900 . ?
C53 C58 1.29(2) . ?
C53 C54 1.591(16) . ?
C53 H52 0.9900 . ?
C53 H53 0.9900 . ?
C54 C55 1.481(12) . ?
C54 H54 0.9900 . ?
C54 H55 0.9900 . ?
C55 H56 0.9900 . ?
C55 H57 0.9900 . ?
C57 H73 0.9800 . ?
C57 H74 0.9800 . ?
C57 H75 0.9800 . ?
C58 H85 0.9800 . ?
C58 H86 0.9800 . ?
C58 H87 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
C6 C1 C2 120.03(17) . . ?
C6 C1 C10 119.22(16) . . ?
C2 C1 C10 120.57(16) . . ?
C5 C6 C1 118.93(17) . . ?
C5 C6 C7 119.23(17) . . ?
C1 C6 C7 121.83(17) . . ?
C6 C5 C4 121.99(18) . . ?
C6 C5 H1 119.0 . . ?
C4 C5 H1 119.0 . . ?
C2 C3 C4 121.94(18) . . ?
C2 C3 H2 119.0 . . ?
C4 C3 H2 119.0 . . ?
C5 C4 C3 118.08(18) . . ?
C5 C4 C9 120.75(19) . . ?
C3 C4 C9 121.17(19) . . ?
C3 C2 C1 118.91(18) . . ?
C3 C2 C8 119.88(18) . . ?
C1 C2 C8 121.21(17) . . ?
C2 C8 H32 109.5 . . ?
C2 C8 H33 109.5 . . ?
H32 C8 H33 109.5 . . ?
C2 C8 H34 109.5 . . ?
H32 C8 H34 109.5 . . ?
H33 C8 H34 109.5 . . ?
C6 C7 H35 109.5 . . ?
C6 C7 H36 109.5 . . ?
H35 C7 H36 109.5 . . ?
C6 C7 H37 109.5 . . ?
H35 C7 H37 109.5 . . ?
H36 C7 H37 109.5 . . ?
C4 C9 H26 109.5 . . ?
C4 C9 H27 109.5 . . ?
H26 C9 H27 109.5 . . ?
C4 C9 H28 109.5 . . ?
H26 C9 H28 109.5 . . ?
H27 C9 H28 109.5 . . ?
N1 C11 C10 120.53(16) . . ?
N1 C11 C12 107.99(15) . . ?
C10 C11 C12 131.43(17) . . ?
C17 C16 C15 107.61(16) . . ?
C17 C16 H3 126.2 . . ?
C15 C16 H3 126.2 . . ?
N2 C15 C10 121.37(15) . . ?
N2 C15 C16 107.93(15) . . ?
C10 C15 C16 130.62(17) . . ?
N1 C14 C13 110.49(16) . . ?
N1 C14 H4 124.8 . . ?
C13 C14 H4 124.8 . . ?
C12 C13 C14 106.48(15) . . ?
C12 C13 C31 127.92(16) . . ?
C14 C13 C31 125.59(16) . . ?
C16 C17 C18 106.17(15) . . ?
C16 C17 C19 127.59(16) . . ?
C18 C17 C19 126.24(16) . . ?
N2 C18 C17 110.43(16) . . ?
N2 C18 H5 124.8 . . ?
C17 C18 H5 124.8 . . ?
C11 C10 C15 119.92(16) . . ?
C11 C10 C1 122.56(15) . . ?
C15 C10 C1 117.47(15) . . ?
C13 C12 C11 107.27(16) . . ?
C13 C12 H6 126.4 . . ?
C11 C12 H6 126.4 . . ?
C26 C25 C30 118.74(17) . . ?
C26 C25 C24 121.01(17) . . ?
C30 C25 C24 120.22(16) . . ?
C40 C41 C42 121.08(18) . . ?
C40 C41 H7 119.5 . . ?
C42 C41 H7 119.5 . . ?
C20 C19 C24 119.11(16) . . ?
C20 C19 C17 118.84(16) . . ?
C24 C19 C17 122.04(16) . . ?
C42 C37 C38 118.86(17) . . ?
C42 C37 C36 121.90(17) . . ?
C38 C37 C36 119.25(16) . . ?
C44 C33 C34 117.38(17) . . ?
C44 C33 C45 121.13(17) . . ?
C34 C33 C45 121.47(17) . . ?
C23 C24 C19 117.90(17) . . ?
C23 C24 C25 119.20(16) . . ?
C19 C24 C25 122.82(16) . . ?
C41 C42 C37 119.83(18) . . ?
C41 C42 H8 120.1 . . ?
C37 C42 H8 120.1 . . ?
O2 C29 C28 124.67(17) . . ?
O2 C29 C30 115.26(16) . . ?
C28 C29 C30 120.07(18) . . ?
C27 C26 C25 120.10(18) . . ?
C27 C26 H38 120.0 . . ?
C25 C26 H38 120.0 . . ?
C35 C36 C31 117.59(17) . . ?
C35 C36 C37 119.49(16) . . ?
C31 C36 C37 122.92(16) . . ?
C44 C31 C36 119.62(16) . . ?
C44 C31 C13 119.12(16) . . ?
C36 C31 C13 121.23(16) . . ?
C39 C38 C37 120.71(17) . . ?
C39 C38 H9 119.6 . . ?
C37 C38 H9 119.6 . . ?
C23 C22 C21 120.80(17) . . ?
C23 C22 H10 119.6 . . ?
C21 C22 H10 119.6 . . ?
C34 C35 C36 121.89(17) . . ?
C34 C35 H11 119.1 . . ?
C36 C35 H11 119.1 . . ?
C29 C30 C25 120.94(17) . . ?
C29 C30 H12 119.5 . . ?
C25 C30 H12 119.5 . . ?
C35 C34 C33 121.00(17) . . ?
C35 C34 H13 119.5 . . ?
C33 C34 H13 119.5 . . ?
O1 C39 C40 115.82(18) . . ?
O1 C39 C38 124.40(18) . . ?
C40 C39 C38 119.77(18) . . ?
C21 C20 C19 122.58(18) . . ?
C21 C20 H14 118.7 . . ?
C19 C20 H14 118.7 . . ?
C29 C28 C27 118.73(18) . . ?
C29 C28 H15 120.6 . . ?
C27 C28 H15 120.6 . . ?
C22 C23 C24 121.70(18) . . ?
C22 C23 H16 119.1 . . ?
C24 C23 H16 119.1 . . ?
C41 C40 C39 119.74(19) . . ?
C41 C40 H17 120.1 . . ?
C39 C40 H17 120.1 . . ?
C20 C21 C22 117.82(18) . . ?
C20 C21 C43 120.32(19) . . ?
C22 C21 C43 121.85(18) . . ?
C26 C27 C28 121.42(18) . . ?
C26 C27 H18 119.3 . . ?
C28 C27 H18 119.3 . . ?
C51 C32 C49 112.1(5) . . ?
C51 C32 H42 109.2 . . ?
C49 C32 H42 109.2 . . ?
C51 C32 H43 109.2 . . ?
C49 C32 H43 109.2 . . ?
H42 C32 H43 107.9 . . ?
C33 C44 C31 122.50(17) . . ?
C33 C44 H19 118.7 . . ?
C31 C44 H19 118.7 . . ?
C33 C45 H82 109.5 . . ?
C33 C45 H83 109.5 . . ?
H82 C45 H83 109.5 . . ?
C33 C45 H84 109.5 . . ?
H82 C45 H84 109.5 . . ?
H83 C45 H84 109.5 . . ?
O2 C47 H20 109.5 . . ?
O2 C47 H21 109.5 . . ?
H20 C47 H21 109.5 . . ?
O2 C47 H22 109.5 . . ?
H20 C47 H22 109.5 . . ?
H21 C47 H22 109.5 . . ?
O1 C46 H39 109.5 . . ?
O1 C46 H40 109.5 . . ?
H39 C46 H40 109.5 . . ?
O1 C46 H41 109.5 . . ?
H39 C46 H41 109.5 . . ?
H40 C46 H41 109.5 . . ?
C21 C43 H23 109.5 . . ?
C21 C43 H24 109.5 . . ?
H23 C43 H24 109.5 . . ?
C21 C43 H25 109.5 . . ?
H23 C43 H25 109.5 . . ?
H24 C43 H25 109.5 . . ?
C29 O2 C47 116.78(15) . . ?
C39 O1 C46 118.06(16) . . ?
F2 B1 F1 110.06(16) . . ?
F2 B1 N2 110.44(15) . . ?
F1 B1 N2 110.48(15) . . ?
F2 B1 N1 109.99(15) . . ?
F1 B1 N1 110.50(15) . . ?
N2 B1 N1 105.28(14) . . ?
C14 N1 C11 107.75(14) . . ?
C14 N1 B1 125.63(15) . . ?
C11 N1 B1 126.62(14) . . ?
C18 N2 C15 107.84(14) . . ?
C18 N2 B1 126.28(15) . . ?
C15 N2 B1 125.81(14) . . ?
C51 C52 H76 109.5 . . ?
C51 C52 H77 109.5 . . ?
H76 C52 H77 109.5 . . ?
C51 C52 H78 109.5 . . ?
H76 C52 H78 109.5 . . ?
H77 C52 H78 109.5 . . ?
C50 C48 C55 111.5(5) . . ?
C49 C48 C57 109.2(5) . . ?
C49 C48 H44 109.8 . . ?
C57 C48 H44 109.8 . . ?
C49 C48 H45 109.8 . . ?
C57 C48 H45 109.8 . . ?
H44 C48 H45 108.3 . . ?
C50 C48 H46 109.3 . . ?
C55 C48 H46 109.3 . . ?
C50 C48 H47 109.3 . . ?
C55 C48 H47 109.3 . . ?
H46 C48 H47 108.0 . . ?
C48 C50 H70 109.5 . . ?
C48 C50 H71 109.5 . . ?
H70 C50 H71 109.5 . . ?
C48 C50 H72 109.5 . . ?
H70 C50 H72 109.5 . . ?
H71 C50 H72 109.5 . . ?
C48 C49 C32 106.8(5) . . ?
C48 C49 H48 110.4 . . ?
C32 C49 H48 110.4 . . ?
C48 C49 H49 110.4 . . ?
C32 C49 H49 110.4 . . ?
H48 C49 H49 108.6 . . ?
C52 C51 C32 116.4(5) . . ?
C52 C51 H50 108.2 . . ?
C32 C51 H50 108.2 . . ?
C52 C51 H51 108.2 . . ?
C32 C51 H51 108.2 . . ?
H50 C51 H51 107.3 . . ?
C58 C53 C54 113.0(14) . . ?
C58 C53 H52 109.0 . . ?
C54 C53 H52 109.0 . . ?
C58 C53 H53 109.0 . . ?
C54 C53 H53 109.0 . . ?
H52 C53 H53 107.8 . . ?
C55 C54 C53 108.7(9) . . ?
C55 C54 H54 109.9 . . ?
C53 C54 H54 109.9 . . ?
C55 C54 H55 109.9 . . ?
C53 C54 H55 109.9 . . ?
H54 C54 H55 108.3 . . ?
C54 C55 C48 127.0(7) . . ?
C54 C55 H56 105.6 . . ?
C48 C55 H56 105.6 . . ?
C54 C55 H57 105.6 . . ?
C48 C55 H57 105.6 . . ?
H56 C55 H57 106.1 . . ?
C48 C57 H73 109.5 . . ?
C48 C57 H74 109.5 . . ?
H73 C57 H74 109.5 . . ?
C48 C57 H75 109.5 . . ?
H73 C57 H75 109.5 . . ?
H74 C57 H75 109.5 . . ?
C53 C58 H85 109.5 . . ?
C53 C58 H86 109.5 . . ?
H85 C58 H86 109.5 . . ?
C53 C58 H87 109.5 . . ?
H85 C58 H87 109.5 . . ?
H86 C58 H87 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
C2 C1 C6 C5 -3.8(3) . . . . ?
C10 C1 C6 C5 171.32(15) . . . . ?
C2 C1 C6 C7 176.59(18) . . . . ?
C10 C1 C6 C7 -8.3(3) . . . . ?
C1 C6 C5 C4 1.9(3) . . . . ?
C7 C6 C5 C4 -178.47(19) . . . . ?
C6 C5 C4 C3 1.2(3) . . . . ?
C6 C5 C4 C9 -179.08(18) . . . . ?
C2 C3 C4 C5 -2.4(3) . . . . ?
C2 C3 C4 C9 177.80(18) . . . . ?
C4 C3 C2 C1 0.6(3) . . . . ?
C4 C3 C2 C8 179.87(19) . . . . ?
C6 C1 C2 C3 2.6(3) . . . . ?
C10 C1 C2 C3 -172.47(16) . . . . ?
C6 C1 C2 C8 -176.68(18) . . . . ?
C10 C1 C2 C8 8.2(3) . . . . ?
C17 C16 C15 N2 1.1(2) . . . . ?
C17 C16 C15 C10 -175.64(18) . . . . ?
N1 C14 C13 C12 -0.1(2) . . . . ?
N1 C14 C13 C31 -178.94(16) . . . . ?
C15 C16 C17 C18 -1.3(2) . . . . ?
C15 C16 C17 C19 179.48(17) . . . . ?
C16 C17 C18 N2 1.0(2) . . . . ?
C19 C17 C18 N2 -179.72(16) . . . . ?
N1 C11 C10 C15 4.8(3) . . . . ?
C12 C11 C10 C15 -177.81(18) . . . . ?
N1 C11 C10 C1 -172.58(16) . . . . ?
C12 C11 C10 C1 4.8(3) . . . . ?
N2 C15 C10 C11 -0.2(3) . . . . ?
C16 C15 C10 C11 176.22(18) . . . . ?
N2 C15 C10 C1 177.35(15) . . . . ?
C16 C15 C10 C1 -6.3(3) . . . . ?
C6 C1 C10 C11 81.6(2) . . . . ?
C2 C1 C10 C11 -103.3(2) . . . . ?
C6 C1 C10 C15 -95.85(19) . . . . ?
C2 C1 C10 C15 79.3(2) . . . . ?
C14 C13 C12 C11 -0.8(2) . . . . ?
C31 C13 C12 C11 177.99(17) . . . . ?
N1 C11 C12 C13 1.4(2) . . . . ?
C10 C11 C12 C13 -176.23(18) . . . . ?
C16 C17 C19 C20 38.1(3) . . . . ?
C18 C17 C19 C20 -140.95(19) . . . . ?
C16 C17 C19 C24 -143.40(19) . . . . ?
C18 C17 C19 C24 37.5(3) . . . . ?
C20 C19 C24 C23 3.1(3) . . . . ?
C17 C19 C24 C23 -175.34(16) . . . . ?
C20 C19 C24 C25 -173.84(17) . . . . ?
C17 C19 C24 C25 7.7(3) . . . . ?
C26 C25 C24 C23 49.0(2) . . . . ?
C30 C25 C24 C23 -128.97(18) . . . . ?
C26 C25 C24 C19 -134.10(19) . . . . ?
C30 C25 C24 C19 47.9(2) . . . . ?
C40 C41 C42 C37 -0.4(3) . . . . ?
C38 C37 C42 C41 0.7(3) . . . . ?
C36 C37 C42 C41 -178.91(16) . . . . ?
C30 C25 C26 C27 -0.5(3) . . . . ?
C24 C25 C26 C27 -178.45(18) . . . . ?
C42 C37 C36 C35 -132.63(18) . . . . ?
C38 C37 C36 C35 47.7(2) . . . . ?
C42 C37 C36 C31 47.4(3) . . . . ?
C38 C37 C36 C31 -132.28(18) . . . . ?
C35 C36 C31 C44 -0.4(3) . . . . ?
C37 C36 C31 C44 179.56(16) . . . . ?
C35 C36 C31 C13 -178.60(16) . . . . ?
C37 C36 C31 C13 1.4(3) . . . . ?
C12 C13 C31 C44 52.7(3) . . . . ?
C14 C13 C31 C44 -128.7(2) . . . . ?
C12 C13 C31 C36 -129.1(2) . . . . ?
C14 C13 C31 C36 49.5(3) . . . . ?
C42 C37 C38 C39 -0.4(3) . . . . ?
C36 C37 C38 C39 179.25(16) . . . . ?
C31 C36 C35 C34 0.5(3) . . . . ?
C37 C36 C35 C34 -179.47(17) . . . . ?
O2 C29 C30 C25 -179.64(15) . . . . ?
C28 C29 C30 C25 0.2(3) . . . . ?
C26 C25 C30 C29 0.1(3) . . . . ?
C24 C25 C30 C29 178.11(16) . . . . ?
C36 C35 C34 C33 0.0(3) . . . . ?
C44 C33 C34 C35 -0.7(3) . . . . ?
C45 C33 C34 C35 178.02(18) . . . . ?
C37 C38 C39 O1 -179.31(17) . . . . ?
C37 C38 C39 C40 -0.2(3) . . . . ?
C24 C19 C20 C21 -1.6(3) . . . . ?
C17 C19 C20 C21 176.88(18) . . . . ?
O2 C29 C28 C27 179.71(18) . . . . ?
C30 C29 C28 C27 -0.1(3) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C19 C24 C23 C22 -2.0(3) . . . . ?
C25 C24 C23 C22 175.07(17) . . . . ?
C42 C41 C40 C39 -0.2(3) . . . . ?
O1 C39 C40 C41 179.69(17) . . . . ?
C38 C39 C40 C41 0.5(3) . . . . ?
C19 C20 C21 C22 -1.1(3) . . . . ?
C19 C20 C21 C43 -179.99(19) . . . . ?
C23 C22 C21 C20 2.3(3) . . . . ?
C23 C22 C21 C43 -178.8(2) . . . . ?
C25 C26 C27 C28 0.5(3) . . . . ?
C29 C28 C27 C26 -0.3(3) . . . . ?
C34 C33 C44 C31 0.8(3) . . . . ?
C45 C33 C44 C31 -177.93(18) . . . . ?
C36 C31 C44 C33 -0.2(3) . . . . ?
C13 C31 C44 C33 177.99(17) . . . . ?
C28 C29 O2 C47 -4.9(3) . . . . ?
C30 C29 O2 C47 174.92(16) . . . . ?
C40 C39 O1 C46 -174.53(18) . . . . ?
C38 C39 O1 C46 4.6(3) . . . . ?
C13 C14 N1 C11 1.0(2) . . . . ?
C13 C14 N1 B1 -179.07(16) . . . . ?
C10 C11 N1 C14 176.46(16) . . . . ?
C12 C11 N1 C14 -1.5(2) . . . . ?
C10 C11 N1 B1 -3.5(3) . . . . ?
C12 C11 N1 B1 178.58(16) . . . . ?
F2 B1 N1 C14 59.1(2) . . . . ?
F1 B1 N1 C14 -62.6(2) . . . . ?
N2 B1 N1 C14 178.12(15) . . . . ?
F2 B1 N1 C11 -120.94(18) . . . . ?
F1 B1 N1 C11 117.34(18) . . . . ?
N2 B1 N1 C11 -2.0(2) . . . . ?
C17 C18 N2 C15 -0.3(2) . . . . ?
C17 C18 N2 B1 -177.39(16) . . . . ?
C10 C15 N2 C18 176.64(16) . . . . ?
C16 C15 N2 C18 -0.47(19) . . . . ?
C10 C15 N2 B1 -6.3(3) . . . . ?
C16 C15 N2 B1 176.59(16) . . . . ?
F2 B1 N2 C18 -58.0(2) . . . . ?
F1 B1 N2 C18 64.0(2) . . . . ?
N1 B1 N2 C18 -176.69(15) . . . . ?
F2 B1 N2 C15 125.46(18) . . . . ?
F1 B1 N2 C15 -112.54(18) . . . . ?
N1 B1 N2 C15 6.8(2) . . . . ?
C50 C48 C49 C32 -132.5(6) . . . . ?
C55 C48 C49 C32 55.1(7) . . . . ?
C57 C48 C49 C32 178.6(5) . . . . ?
C51 C32 C49 C48 166.8(5) . . . . ?
C49 C32 C51 C52 -163.0(7) . . . . ?
C58 C53 C54 C55 -158.3(16) . . . . ?
C53 C54 C55 C48 -93.9(10) . . . . ?
C49 C48 C55 C54 -41.6(10) . . . . ?
C50 C48 C55 C54 -49.7(11) . . . . ?
C57 C48 C55 C54 -112.4(10) . . . . ?

_refine_diff_density_max         0.367
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.050

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_Com164
_database_code_depnum_ccdc_archive 'CCDC 1026065'
_audit_update_record             
;
2014-09-25 deposited with the CCDC.
2015-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H45 B F2 N2 O4'
_chemical_formula_weight         762.67

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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.0234(6)
_cell_length_b                   28.7145(13)
_cell_length_c                   11.2040(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.449(2)
_cell_angle_gamma                90
_cell_volume                     4073.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2001
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      27.01

_exptl_crystal_description       block
_exptl_crystal_colour            'metallic purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46847
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.418
_diffrn_reflns_theta_max         30.627
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6233
_reflns_number_gt                5035
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0300P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6233
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 0.07898(8) 0.25596(3) 0.83986(9) 0.0361(2) Uani 1 1 d . . . . .
O1 O 0.40327(8) 0.10569(3) 0.98691(9) 0.02388(19) Uani 1 1 d . . . . .
C1 C 0.34851(9) 0.12621(4) 0.75571(12) 0.0186(2) Uani 1 1 d . . . . .
H1 H 0.3444 0.1584 0.7721 0.022 Uiso 1 1 calc R U . . .
C2 C 0.09716(9) 0.20881(4) 0.60516(12) 0.0180(2) Uani 1 1 d . . . . .
H2 H 0.1067 0.2402 0.5856 0.022 Uiso 1 1 calc R U . . .
C3 C 0.33417(9) 0.06345(4) 0.60531(12) 0.0190(2) Uani 1 1 d . . . . .
H3 H 0.3200 0.0529 0.5190 0.023 Uiso 1 1 calc R U . . .
O2 O 0.37112(8) -0.01344(3) 0.67554(9) 0.0249(2) Uani 1 1 d . . . . .
C4 C 0.38556(10) 0.04651(4) 0.83637(12) 0.0203(2) Uani 1 1 d . . . . .
H4 H 0.4041 0.0248 0.9068 0.024 Uiso 1 1 calc R U . . .
C5 C 0.10303(9) 0.13079(4) 0.61114(12) 0.0178(2) Uani 1 1 d . . . . .
H5 H 0.1163 0.0991 0.5987 0.021 Uiso 1 1 calc R U . . .
N1 N 0.04634(8) 0.19570(3) 0.67779(10) 0.01668(19) Uani 1 1 d . . . . .
C6 C 0.39107(12) 0.15315(5) 1.01453(14) 0.0280(3) Uani 1 1 d . . . . .
H6 H 0.4356 0.1728 0.9878 0.042 Uiso 1 1 calc R U . . .
H7 H 0.4122 0.1569 1.1095 0.042 Uiso 1 1 calc R U . . .
H8 H 0.3170 0.1624 0.9653 0.042 Uiso 1 1 calc R U . . .
C7 C 0.37848(9) 0.09417(4) 0.85808(12) 0.0188(2) Uani 1 1 d . . . . .
C8 C 0.32439(9) 0.11028(4) 0.62740(12) 0.0176(2) Uani 1 1 d . . . . .
C9 C 0.28462(9) 0.14271(4) 0.51272(11) 0.0171(2) Uani 1 1 d . . . . .
C10 C 0.19514(9) 0.17095(4) 0.48262(11) 0.0169(2) Uani 1 1 d . . . . .
C11 C 0.13431(9) 0.16956(4) 0.56206(11) 0.0172(2) Uani 1 1 d . . . . .
B1 B 0.0000 0.22824(7) 0.7500 0.0203(4) Uani 1 2 d S T P . .
C12 C 0.36497(9) 0.03173(4) 0.71010(12) 0.0193(2) Uani 1 1 d . . . . .
C13 C 0.38617(13) -0.04837(5) 0.77219(14) 0.0303(3) Uani 1 1 d . . . . .
H9 H 0.4546 -0.0437 0.8481 0.046 Uiso 1 1 calc R U . . .
H10 H 0.3846 -0.0792 0.7337 0.046 Uiso 1 1 calc R U . . .
H11 H 0.3296 -0.0463 0.8013 0.046 Uiso 1 1 calc R U . . .
C14 C 0.33516(10) 0.14427(4) 0.42888(12) 0.0210(2) Uani 1 1 d . . . . .
H12 H 0.3958 0.1255 0.4483 0.025 Uiso 1 1 calc R U . . .
C15 C 0.29839(10) 0.17272(4) 0.31784(13) 0.0226(2) Uani 1 1 d . . . . .
H13 H 0.3340 0.1730 0.2623 0.027 Uiso 1 1 calc R U . . .
C16 C 0.20985(10) 0.20085(4) 0.28695(12) 0.0215(2) Uani 1 1 d . . . . .
C17 C 0.16030(10) 0.19980(4) 0.37109(12) 0.0199(2) Uani 1 1 d . . . . .
H14 H 0.1008 0.2193 0.3523 0.024 Uiso 1 1 calc R U . . .
C18 C 0.04794(9) 0.14714(4) 0.68265(11) 0.0166(2) Uani 1 1 d . . . . .
C19 C 0.0000 0.12266(6) 0.7500 0.0160(3) Uani 1 2 d S T P . .
C20 C 0.0000 0.07079(6) 0.7500 0.0176(3) Uani 1 2 d S T P . .
C21 C 0.06871(10) 0.04654(4) 0.86307(13) 0.0228(2) Uani 1 1 d . . . . .
C22 C 0.06713(13) -0.00200(5) 0.86032(15) 0.0304(3) Uani 1 1 d . . . . .
H15 H 0.1136 -0.0186 0.9365 0.036 Uiso 1 1 calc R U . . .
C23 C 0.0000 -0.02685(7) 0.7500 0.0326(4) Uani 1 2 d S T P . .
C24 C 0.14594(12) 0.07133(5) 0.98498(15) 0.0340(3) Uani 1 1 d . . . . .
H16 H 0.1829 0.0485 1.0546 0.051 Uiso 1 1 calc R U . . .
H17 H 0.1078 0.0933 1.0156 0.051 Uiso 1 1 calc R U . . .
H18 H 0.1974 0.0883 0.9639 0.051 Uiso 1 1 calc R U . . .
C25 C 0.16813(12) 0.23068(6) 0.16446(14) 0.0313(3) Uani 1 1 d . . . . .
H19 H 0.2260 0.2490 0.1615 0.047 Uiso 1 1 calc R U . . .
H20 H 0.1136 0.2517 0.1661 0.047 Uiso 1 1 calc R U . . .
H21 H 0.1376 0.2107 0.0860 0.047 Uiso 1 1 calc R U . . .
C26 C 0.0000 -0.07956(8) 0.7500 0.0525(7) Uani 1 2 d S T P . .
H22 H 0.0341 -0.0909 0.8412 0.079 Uiso 0.5 1 calc R U P A -1
H23 H 0.0388 -0.0909 0.7010 0.079 Uiso 0.5 1 calc R U P A -1
H24 H -0.0729 -0.0909 0.7078 0.079 Uiso 0.5 1 calc R U P A -1


_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 1.3841(14) . ?
O1 C7 1.3720(14) . ?
O1 C6 1.4241(15) . ?
C1 C7 1.3870(16) . ?
C1 C8 1.4044(16) . ?
C1 H1 0.9500 . ?
C2 N1 1.3453(15) . ?
C2 C11 1.4110(16) . ?
C2 H2 0.9500 . ?
C3 C8 1.3847(16) . ?
C3 C12 1.3996(16) . ?
C3 H3 0.9500 . ?
O2 C12 1.3668(14) . ?
O2 C13 1.4237(16) . ?
C4 C12 1.3834(17) . ?
C4 C7 1.4010(17) . ?
C4 H4 0.9500 . ?
C5 C11 1.3932(16) . ?
C5 C18 1.4111(16) . ?
C5 H5 0.9500 . ?
N1 C18 1.3952(15) . ?
N1 B1 1.5497(15) . ?
C6 H6 0.9800 . ?
C6 H7 0.9800 . ?
C6 H8 0.9800 . ?
C8 C9 1.4876(16) . ?
C9 C14 1.3997(16) . ?
C9 C10 1.4078(16) . ?
C10 C17 1.4007(16) . ?
C10 C11 1.4745(16) . ?
B1 F1 1.3842(14) 2_556 ?
B1 N1 1.5497(15) 2_556 ?
C13 H9 0.9800 . ?
C13 H10 0.9800 . ?
C13 H11 0.9800 . ?
C14 C15 1.3891(17) . ?
C14 H12 0.9500 . ?
C15 C16 1.3945(18) . ?
C15 H13 0.9500 . ?
C16 C17 1.3912(17) . ?
C16 C25 1.5064(17) . ?
C17 H14 0.9500 . ?
C18 C19 1.3971(14) . ?
C19 C18 1.3971(14) 2_556 ?
C19 C20 1.489(2) . ?
C20 C21 1.4032(15) . ?
C20 C21 1.4032(15) 2_556 ?
C21 C22 1.3941(18) . ?
C21 C24 1.5079(19) . ?
C22 C23 1.3868(18) . ?
C22 H15 0.9500 . ?
C23 C22 1.3868(18) 2_556 ?
C23 C26 1.514(3) . ?
C24 H16 0.9800 . ?
C24 H17 0.9800 . ?
C24 H18 0.9800 . ?
C25 H19 0.9800 . ?
C25 H20 0.9800 . ?
C25 H21 0.9800 . ?
C26 H22 0.9800 . ?
C26 H23 0.9800 . ?
C26 H24 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
C7 O1 C6 117.35(10) . . ?
C7 C1 C8 118.99(11) . . ?
C7 C1 H1 120.5 . . ?
C8 C1 H1 120.5 . . ?
N1 C2 C11 110.67(10) . . ?
N1 C2 H2 124.7 . . ?
C11 C2 H2 124.7 . . ?
C8 C3 C12 120.04(11) . . ?
C8 C3 H3 120.0 . . ?
C12 C3 H3 120.0 . . ?
C12 O2 C13 117.38(10) . . ?
C12 C4 C7 118.55(11) . . ?
C12 C4 H4 120.7 . . ?
C7 C4 H4 120.7 . . ?
C11 C5 C18 107.47(10) . . ?
C11 C5 H5 126.3 . . ?
C18 C5 H5 126.3 . . ?
C2 N1 C18 107.42(10) . . ?
C2 N1 B1 126.66(10) . . ?
C18 N1 B1 125.83(10) . . ?
O1 C6 H6 109.5 . . ?
O1 C6 H7 109.5 . . ?
H6 C6 H7 109.5 . . ?
O1 C6 H8 109.5 . . ?
H6 C6 H8 109.5 . . ?
H7 C6 H8 109.5 . . ?
O1 C7 C1 124.05(11) . . ?
O1 C7 C4 114.40(10) . . ?
C1 C7 C4 121.54(11) . . ?
C3 C8 C1 120.02(11) . . ?
C3 C8 C9 118.85(11) . . ?
C1 C8 C9 121.09(10) . . ?
C14 C9 C10 118.49(11) . . ?
C14 C9 C8 119.33(10) . . ?
C10 C9 C8 122.15(10) . . ?
C17 C10 C9 119.19(10) . . ?
C17 C10 C11 118.94(10) . . ?
C9 C10 C11 121.81(10) . . ?
C5 C11 C2 106.14(10) . . ?
C5 C11 C10 128.44(11) . . ?
C2 C11 C10 125.41(11) . . ?
F1 B1 F1 109.77(16) . 2_556 ?
F1 B1 N1 110.03(5) . . ?
F1 B1 N1 110.55(5) 2_556 . ?
F1 B1 N1 110.55(5) . 2_556 ?
F1 B1 N1 110.03(5) 2_556 2_556 ?
N1 B1 N1 105.85(13) . 2_556 ?
O2 C12 C4 124.75(11) . . ?
O2 C12 C3 114.47(11) . . ?
C4 C12 C3 120.78(11) . . ?
O2 C13 H9 109.5 . . ?
O2 C13 H10 109.5 . . ?
H9 C13 H10 109.5 . . ?
O2 C13 H11 109.5 . . ?
H9 C13 H11 109.5 . . ?
H10 C13 H11 109.5 . . ?
C15 C14 C9 121.32(11) . . ?
C15 C14 H12 119.3 . . ?
C9 C14 H12 119.3 . . ?
C14 C15 C16 120.74(11) . . ?
C14 C15 H13 119.6 . . ?
C16 C15 H13 119.6 . . ?
C17 C16 C15 118.03(11) . . ?
C17 C16 C25 121.21(12) . . ?
C15 C16 C25 120.75(12) . . ?
C16 C17 C10 122.21(11) . . ?
C16 C17 H14 118.9 . . ?
C10 C17 H14 118.9 . . ?
N1 C18 C19 121.38(11) . . ?
N1 C18 C5 108.29(10) . . ?
C19 C18 C5 130.33(11) . . ?
C18 C19 C18 119.56(15) . 2_556 ?
C18 C19 C20 120.22(7) . . ?
C18 C19 C20 120.22(7) 2_556 . ?
C21 C20 C21 120.51(16) . 2_556 ?
C21 C20 C19 119.75(8) . . ?
C21 C20 C19 119.75(8) 2_556 . ?
C22 C21 C20 118.55(13) . . ?
C22 C21 C24 119.37(12) . . ?
C20 C21 C24 122.06(12) . . ?
C23 C22 C21 122.17(14) . . ?
C23 C22 H15 118.9 . . ?
C21 C22 H15 118.9 . . ?
C22 C23 C22 118.06(18) 2_556 . ?
C22 C23 C26 120.97(9) 2_556 . ?
C22 C23 C26 120.97(9) . . ?
C21 C24 H16 109.5 . . ?
C21 C24 H17 109.5 . . ?
H16 C24 H17 109.5 . . ?
C21 C24 H18 109.5 . . ?
H16 C24 H18 109.5 . . ?
H17 C24 H18 109.5 . . ?
C16 C25 H19 109.5 . . ?
C16 C25 H20 109.5 . . ?
H19 C25 H20 109.5 . . ?
C16 C25 H21 109.5 . . ?
H19 C25 H21 109.5 . . ?
H20 C25 H21 109.5 . . ?
C23 C26 H22 109.5 . . ?
C23 C26 H23 109.5 . . ?
H22 C26 H23 109.5 . . ?
C23 C26 H24 109.5 . . ?
H22 C26 H24 109.5 . . ?
H23 C26 H24 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
C11 C2 N1 C18 -0.70(13) . . . . ?
C11 C2 N1 B1 176.04(9) . . . . ?
C6 O1 C7 C1 3.91(18) . . . . ?
C6 O1 C7 C4 -176.00(11) . . . . ?
C8 C1 C7 O1 -179.65(11) . . . . ?
C8 C1 C7 C4 0.25(18) . . . . ?
C12 C4 C7 O1 -178.15(11) . . . . ?
C12 C4 C7 C1 1.93(18) . . . . ?
C12 C3 C8 C1 1.96(18) . . . . ?
C12 C3 C8 C9 -175.95(11) . . . . ?
C7 C1 C8 C3 -2.21(17) . . . . ?
C7 C1 C8 C9 175.66(11) . . . . ?
C3 C8 C9 C14 -54.57(16) . . . . ?
C1 C8 C9 C14 127.54(13) . . . . ?
C3 C8 C9 C10 123.22(13) . . . . ?
C1 C8 C9 C10 -54.67(16) . . . . ?
C14 C9 C10 C17 -0.51(17) . . . . ?
C8 C9 C10 C17 -178.32(11) . . . . ?
C14 C9 C10 C11 176.86(11) . . . . ?
C8 C9 C10 C11 -0.95(18) . . . . ?
C18 C5 C11 C2 -0.04(13) . . . . ?
C18 C5 C11 C10 179.15(11) . . . . ?
N1 C2 C11 C5 0.47(13) . . . . ?
N1 C2 C11 C10 -178.76(11) . . . . ?
C17 C10 C11 C5 133.92(13) . . . . ?
C9 C10 C11 C5 -43.45(18) . . . . ?
C17 C10 C11 C2 -47.03(17) . . . . ?
C9 C10 C11 C2 135.59(13) . . . . ?
C2 N1 B1 F1 -58.69(14) . . . . ?
C18 N1 B1 F1 117.48(13) . . . . ?
C2 N1 B1 F1 62.73(14) . . . 2_556 ?
C18 N1 B1 F1 -121.10(13) . . . 2_556 ?
C2 N1 B1 N1 -178.15(13) . . . 2_556 ?
C18 N1 B1 N1 -1.98(8) . . . 2_556 ?
C13 O2 C12 C4 8.64(18) . . . . ?
C13 O2 C12 C3 -170.67(11) . . . . ?
C7 C4 C12 O2 178.54(11) . . . . ?
C7 C4 C12 C3 -2.19(18) . . . . ?
C8 C3 C12 O2 179.62(11) . . . . ?
C8 C3 C12 C4 0.28(18) . . . . ?
C10 C9 C14 C15 -0.31(18) . . . . ?
C8 C9 C14 C15 177.56(11) . . . . ?
C9 C14 C15 C16 0.3(2) . . . . ?
C14 C15 C16 C17 0.52(19) . . . . ?
C14 C15 C16 C25 -178.26(13) . . . . ?
C15 C16 C17 C10 -1.37(19) . . . . ?
C25 C16 C17 C10 177.40(12) . . . . ?
C9 C10 C17 C16 1.38(18) . . . . ?
C11 C10 C17 C16 -176.07(11) . . . . ?
C2 N1 C18 C19 -179.20(9) . . . . ?
B1 N1 C18 C19 4.02(16) . . . . ?
C2 N1 C18 C5 0.67(13) . . . . ?
B1 N1 C18 C5 -176.11(8) . . . . ?
C11 C5 C18 N1 -0.38(13) . . . . ?
C11 C5 C18 C19 179.47(10) . . . . ?
N1 C18 C19 C18 -1.93(7) . . . 2_556 ?
C5 C18 C19 C18 178.24(14) . . . 2_556 ?
N1 C18 C19 C20 178.07(7) . . . . ?
C5 C18 C19 C20 -1.76(14) . . . . ?
C18 C19 C20 C21 104.24(8) . . . . ?
C18 C19 C20 C21 -75.77(8) 2_556 . . . ?
C18 C19 C20 C21 -75.76(8) . . . 2_556 ?
C18 C19 C20 C21 104.24(8) 2_556 . . 2_556 ?
C21 C20 C21 C22 0.06(10) 2_556 . . . ?
C19 C20 C21 C22 -179.94(10) . . . . ?
C21 C20 C21 C24 178.14(15) 2_556 . . . ?
C19 C20 C21 C24 -1.86(15) . . . . ?
C20 C21 C22 C23 -0.1(2) . . . . ?
C24 C21 C22 C23 -178.26(12) . . . . ?
C21 C22 C23 C22 0.07(10) . . . 2_556 ?
C21 C22 C23 C26 -179.94(10) . . . . ?

_refine_diff_density_max         0.391
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.050

_shelxl_version_number           2014-3

