# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_I
_database_code_depnum_ccdc_archive 'CCDC 1548462'
_audit_update_record             
;
2017-05-08 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H56 B2 Br2 Cl6 N4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1131.14

_chemical_melting_point          ?

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

_cell_length_a                   9.2160(12)
_cell_length_b                   10.4837(15)
_cell_length_c                   14.3635(19)
_cell_angle_alpha                81.176(4)
_cell_angle_beta                 78.995(4)
_cell_angle_gamma                73.107(4)
_cell_volume                     1296.4(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3323
_cell_measurement_theta_min      2.3788
_cell_measurement_theta_max      22.9083
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             578

_exptl_absorpt_coefficient_mu    1.912
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  0.83

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            27435
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_unetI/netI     0.1154
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_full        29.20
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             6956
_reflns_number_gt                4434
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1057
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_number_reflns         6956
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.722
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'XT, VERSION 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.0686(4) 0.8535(3) 0.6257(3) 0.0156(8) Uani d . . . 1 . .
Br Br1 0.24382(4) 0.90092(3) 0.67753(2) 0.01857(10) Uani d . . . 1 . .
C C1 0.1962(3) 0.9635(3) 0.3067(2) 0.0127(6) Uani d . . . 1 . .
C C2 0.3301(3) 0.9992(3) 0.3114(2) 0.0161(7) Uani d . . . 1 . .
C C3 0.3340(4) 1.0908(3) 0.3817(2) 0.0215(7) Uani d . . . 1 . .
H H3A 0.4399 1.0939 0.3793 0.032 Uiso calc U . R 1 . .
H H3B 0.2946 1.0569 0.4461 0.032 Uiso calc U . R 1 . .
H H3C 0.27 1.1811 0.3653 0.032 Uiso calc U . R 1 . .
C C4 0.4602(3) 0.9526(3) 0.2462(2) 0.0191(7) Uani d . . . 1 . .
H H4 0.5512 0.9765 0.2485 0.023 Uiso calc U . R 1 . .
C C5 0.4615(4) 0.8720(3) 0.1775(2) 0.0192(7) Uani d . . . 1 . .
C C6 0.6060(4) 0.8210(4) 0.1078(3) 0.0326(9) Uani d . . . 1 . .
H H6A 0.6203 0.726 0.1022 0.049 Uiso calc U . R 1 . .
H H6B 0.6947 0.8317 0.131 0.049 Uiso calc U . R 1 . .
H H6C 0.5964 0.8723 0.0452 0.049 Uiso calc U . R 1 . .
C C7 0.3271(4) 0.8402(3) 0.1745(2) 0.0182(7) Uani d . . . 1 . .
H H7 0.3267 0.7857 0.1275 0.022 Uiso calc U . R 1 . .
C C8 0.1918(3) 0.8847(3) 0.2377(2) 0.0147(7) Uani d . . . 1 . .
C C9 0.0509(3) 0.8464(3) 0.2274(2) 0.0188(7) Uani d . . . 1 . .
H H9A -0.0024 0.9098 0.1793 0.028 Uiso calc U . R 1 . .
H H9B -0.0177 0.8486 0.2887 0.028 Uiso calc U . R 1 . .
H H9C 0.0809 0.7558 0.2076 0.028 Uiso calc U . R 1 . .
C C10 0.2115(3) 0.7285(3) 0.4622(2) 0.0138(6) Uani d . . . 1 . .
C C11 0.3704(3) 0.6951(3) 0.4386(2) 0.0153(7) Uani d . . . 1 . .
C C12 0.4733(3) 0.7574(3) 0.4754(2) 0.0226(8) Uani d . . . 1 . .
H H12A 0.4149 0.8463 0.4941 0.034 Uiso calc U . R 1 . .
H H12B 0.5594 0.7659 0.4253 0.034 Uiso calc U . R 1 . .
H H12C 0.5126 0.7004 0.5308 0.034 Uiso calc U . R 1 . .
C C13 0.4376(4) 0.5957(3) 0.3764(2) 0.0197(7) Uani d . . . 1 . .
H H13 0.5461 0.5717 0.3588 0.024 Uiso calc U . R 1 . .
C C14 0.3536(4) 0.5310(3) 0.3393(2) 0.0201(7) Uani d . . . 1 . .
C C15 0.4302(4) 0.4338(3) 0.2659(2) 0.0258(8) Uani d . . . 1 . .
H H15A 0.4485 0.4837 0.2033 0.039 Uiso calc U . R 1 . .
H H15B 0.3636 0.3771 0.2633 0.039 Uiso calc U . R 1 . .
H H15C 0.5283 0.3775 0.2834 0.039 Uiso calc U . R 1 . .
C C16 0.1965(4) 0.5617(3) 0.3699(2) 0.0185(7) Uani d . . . 1 . .
H H16 0.1376 0.5146 0.3482 0.022 Uiso calc U . R 1 . .
C C17 0.1226(3) 0.6591(3) 0.4312(2) 0.0159(7) Uani d . . . 1 . .
C C18 -0.0482(3) 0.6892(3) 0.4619(2) 0.0182(7) Uani d . . . 1 . .
H H18A -0.0884 0.6286 0.4349 0.027 Uiso calc U . R 1 . .
H H18B -0.0967 0.7822 0.4393 0.027 Uiso calc U . R 1 . .
H H18C -0.0708 0.6766 0.5317 0.027 Uiso calc U . R 1 . .
C C19 0.0413(3) 0.7243(3) 0.6938(2) 0.0142(6) Uani d . . . 1 . .
C C20 0.1366(4) 0.5965(3) 0.6781(2) 0.0210(7) Uani d . . . 1 . .
H H20 0.2097 0.5856 0.6215 0.025 Uiso calc U . R 1 . .
C C21 0.1280(4) 0.4848(3) 0.7425(2) 0.0229(8) Uani d . . . 1 . .
H H21 0.1949 0.3994 0.7296 0.027 Uiso calc U . R 1 . .
C C22 0.0223(4) 0.4976(3) 0.8251(2) 0.0235(8) Uani d . . . 1 . .
H H22 0.0157 0.4213 0.8692 0.028 Uiso calc U . R 1 . .
C C23 -0.0727(4) 0.6212(3) 0.8428(2) 0.0280(8) Uani d . . . 1 . .
H H23 -0.1456 0.631 0.8996 0.034 Uiso calc U . R 1 . .
C C24 -0.0632(4) 0.7335(3) 0.7778(2) 0.0257(8) Uani d . . . 1 . .
H H24 -0.1301 0.8186 0.7915 0.031 Uiso calc U . R 1 . .
C C25 0.7534(4) 0.2727(3) 0.0840(2) 0.0304(9) Uani d . . . 1 . .
H H25 0.7663 0.2846 0.1494 0.037 Uiso calc U . R 1 . .
C C26 0.0576(3) 0.9557(3) 0.4680(2) 0.0112(6) Uani d . . . 1 . .
Cl Cl1 0.71273(11) 0.42957(9) 0.01780(7) 0.0406(3) Uani d . . . 1 . .
Cl Cl2 0.92478(13) 0.16664(10) 0.03053(7) 0.0504(3) Uani d . . . 1 . .
Cl Cl3 0.59988(13) 0.20053(10) 0.09388(7) 0.0461(3) Uani d . . . 1 . .
N N1 0.0649(3) 1.0119(2) 0.37855(16) 0.0111(5) Uani d . . . 1 . .
N N2 0.1251(3) 0.8424(2) 0.51519(17) 0.0117(5) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 N1 2_576 1.581(4) ?
B1 N2 . 1.585(4) ?
B1 C19 . 1.597(4) ?
B1 Br1 . 2.109(3) ?
C1 C8 . 1.397(4) ?
C1 C2 . 1.406(4) ?
C1 N1 . 1.454(4) ?
C2 C4 . 1.388(4) ?
C2 C3 . 1.508(4) ?
C4 C5 . 1.390(4) ?
C5 C7 . 1.382(4) ?
C5 C6 . 1.517(4) ?
C7 C8 . 1.398(4) ?
C8 C9 . 1.504(4) ?
C10 C11 . 1.389(4) ?
C10 C17 . 1.408(4) ?
C10 N2 . 1.461(4) ?
C11 C13 . 1.404(4) ?
C11 C12 . 1.503(4) ?
C13 C14 . 1.384(4) ?
C14 C16 . 1.387(4) ?
C14 C15 . 1.509(4) ?
C16 C17 . 1.387(4) ?
C17 C18 . 1.504(4) ?
C19 C24 . 1.390(4) ?
C19 C20 . 1.397(4) ?
C20 C21 . 1.388(4) ?
C21 C22 . 1.381(4) ?
C22 C23 . 1.366(4) ?
C23 C24 . 1.399(4) ?
C25 Cl1 . 1.746(3) ?
C25 Cl2 . 1.760(4) ?
C25 Cl3 . 1.762(4) ?
C26 N2 . 1.320(3) ?
C26 N1 . 1.327(4) ?
C26 C26 2_576 1.466(5) ?
N1 B1 2_576 1.581(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 B1 N2 2_576 . 99.8(2) ?
N1 B1 C19 2_576 . 120.5(3) ?
N2 B1 C19 . . 119.2(3) ?
N1 B1 Br1 2_576 . 105.35(19) ?
N2 B1 Br1 . . 106.11(19) ?
C19 B1 Br1 . . 104.4(2) ?
C8 C1 C2 . . 121.5(3) ?
C8 C1 N1 . . 122.7(3) ?
C2 C1 N1 . . 115.8(2) ?
C4 C2 C1 . . 118.3(3) ?
C4 C2 C3 . . 119.5(3) ?
C1 C2 C3 . . 122.1(3) ?
C2 C4 C5 . . 122.0(3) ?
C7 C5 C4 . . 118.0(3) ?
C7 C5 C6 . . 121.2(3) ?
C4 C5 C6 . . 120.9(3) ?
C5 C7 C8 . . 122.9(3) ?
C1 C8 C7 . . 117.3(3) ?
C1 C8 C9 . . 123.9(3) ?
C7 C8 C9 . . 118.8(3) ?
C11 C10 C17 . . 121.8(3) ?
C11 C10 N2 . . 122.5(3) ?
C17 C10 N2 . . 115.6(3) ?
C10 C11 C13 . . 116.8(3) ?
C10 C11 C12 . . 124.6(3) ?
C13 C11 C12 . . 118.5(3) ?
C14 C13 C11 . . 123.2(3) ?
C13 C14 C16 . . 117.7(3) ?
C13 C14 C15 . . 120.9(3) ?
C16 C14 C15 . . 121.4(3) ?
C17 C16 C14 . . 122.0(3) ?
C16 C17 C10 . . 118.3(3) ?
C16 C17 C18 . . 120.0(3) ?
C10 C17 C18 . . 121.7(3) ?
C24 C19 C20 . . 116.1(3) ?
C24 C19 B1 . . 122.4(3) ?
C20 C19 B1 . . 120.9(3) ?
C21 C20 C19 . . 122.2(3) ?
C22 C21 C20 . . 120.1(3) ?
C23 C22 C21 . . 119.3(3) ?
C22 C23 C24 . . 120.3(3) ?
C19 C24 C23 . . 122.0(3) ?
Cl1 C25 Cl2 . . 110.55(18) ?
Cl1 C25 Cl3 . . 110.0(2) ?
Cl2 C25 Cl3 . . 110.34(18) ?
N2 C26 N1 . . 137.7(3) ?
N2 C26 C26 . 2_576 111.4(3) ?
N1 C26 C26 . 2_576 111.0(3) ?
C26 N1 C1 . . 121.3(2) ?
C26 N1 B1 . 2_576 108.4(2) ?
C1 N1 B1 . 2_576 129.2(2) ?
C26 N2 C10 . . 119.0(2) ?
C26 N2 B1 . . 108.4(2) ?
C10 N2 B1 . . 131.7(2) ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rei606
_database_code_depnum_ccdc_archive 'CCDC 1548464'
_audit_update_record             
;
2017-05-08 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C81 H60 B3 F22 N4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1539.76

_chemical_melting_point          ?

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

_cell_length_a                   17.2104(7)
_cell_length_b                   19.0002(8)
_cell_length_c                   22.3578(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.600(3)
_cell_angle_gamma                90
_cell_volume                     7262.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.3301
_cell_measurement_theta_max      25.3807
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.340
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3148

_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            57793
_diffrn_reflns_av_R_equivalents  0.1302
_diffrn_reflns_av_unetI/netI     0.1337
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_full        25.44
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;
;

_reflns_number_total             13362
_reflns_number_gt                6625
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.2101
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_number_reflns         13362
_refine_ls_number_parameters     1004
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0951P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.391
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2016)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.5064(3) 0.8237(2) 0.7125(2) 0.0263(12) Uani d . . . 1 . .
B B2 0.5018(3) 0.6339(2) 0.8180(2) 0.0239(11) Uani d . . . 1 . .
B B3 0.7403(3) 0.5905(2) 0.5036(2) 0.0224(11) Uani d . . . 1 . .
C C1 0.5099(2) 0.8921(2) 0.67599(18) 0.0250(10) Uani d . . . 1 . .
C C2 0.4740(2) 0.8967(2) 0.61657(19) 0.0320(11) Uani d . . . 1 . .
H H2 0.4477 0.8567 0.5987 0.038 Uiso calc U . R 1 . .
C C3 0.4759(3) 0.9580(2) 0.5832(2) 0.0389(12) Uani d . . . 1 . .
H H3 0.4516 0.9605 0.5429 0.047 Uiso calc U . R 1 . .
C C4 0.5145(3) 1.0154(2) 0.6107(2) 0.0380(12) Uani d . . . 1 . .
C C5 0.5496(3) 1.0143(2) 0.6685(2) 0.0361(12) Uani d . . . 1 . .
H H5 0.5747 1.0551 0.6861 0.043 Uiso calc U . R 1 . .
C C6 0.5480(3) 0.9519(2) 0.7012(2) 0.0323(11) Uani d . . . 1 . .
H H6 0.5731 0.95 0.7413 0.039 Uiso calc U . R 1 . .
C C7 0.3603(2) 0.78485(19) 0.68818(18) 0.0227(10) Uani d . . . 1 . .
C C8 0.3138(2) 0.8387(2) 0.70820(18) 0.0254(10) Uani d . . . 1 . .
C C9 0.3464(3) 0.8936(2) 0.75275(19) 0.0327(11) Uani d . . . 1 . .
H H9A 0.3637 0.9344 0.7311 0.049 Uiso calc U . R 1 . .
H H9B 0.3909 0.8739 0.7787 0.049 Uiso calc U . R 1 . .
H H9C 0.3058 0.9081 0.7775 0.049 Uiso calc U . R 1 . .
C C10 0.2348(3) 0.8404(2) 0.68473(19) 0.0294(11) Uani d . . . 1 . .
H H10 0.2021 0.8764 0.6976 0.035 Uiso calc U . R 1 . .
C C11 0.1168(3) 0.7926(2) 0.6206(2) 0.0454(13) Uani d . . . 1 . .
H H11A 0.109 0.8176 0.5821 0.068 Uiso calc U . R 1 . .
H H11B 0.0882 0.8169 0.65 0.068 Uiso calc U . R 1 . .
H H11C 0.0974 0.7443 0.6152 0.068 Uiso calc U . R 1 . .
C C12 0.2525(3) 0.7414(2) 0.62216(19) 0.0303(11) Uani d . . . 1 . .
H H12 0.2314 0.7088 0.5924 0.036 Uiso calc U . R 1 . .
C C13 0.3310(2) 0.7377(2) 0.64304(18) 0.0256(10) Uani d . . . 1 . .
C C14 0.3839(3) 0.6855(2) 0.61670(19) 0.0310(11) Uani d . . . 1 . .
H H14A 0.4221 0.7109 0.5956 0.046 Uiso calc U . R 1 . .
H H14B 0.3525 0.6547 0.5883 0.046 Uiso calc U . R 1 . .
H H14C 0.4113 0.6572 0.6491 0.046 Uiso calc U . R 1 . .
C C15 0.4652(2) 0.7238(2) 0.75369(18) 0.0229(10) Uani d . . . 1 . .
C C16 0.5440(2) 0.7330(2) 0.77486(17) 0.0233(10) Uani d . . . 1 . .
C C17 0.6524(2) 0.8158(2) 0.75894(18) 0.0248(10) Uani d . . . 1 . .
C C18 0.6845(2) 0.8519(2) 0.81039(19) 0.0271(10) Uani d . . . 1 . .
C C19 0.6344(3) 0.8729(2) 0.85832(19) 0.0324(11) Uani d . . . 1 . .
H H19A 0.6623 0.8628 0.8981 0.049 Uiso calc U . R 1 . .
H H19B 0.5853 0.8463 0.853 0.049 Uiso calc U . R 1 . .
H H19C 0.623 0.9234 0.8551 0.049 Uiso calc U . R 1 . .
C C020 0.2030(2) 0.7913(2) 0.6432(2) 0.0303(11) Uani d . . . 1 . .
C C20 0.7627(3) 0.8702(2) 0.8145(2) 0.0324(11) Uani d . . . 1 . .
H H20 0.7853 0.8945 0.8494 0.039 Uiso calc U . R 1 . .
C C21 0.8095(3) 0.8544(2) 0.7698(2) 0.0371(12) Uani d . . . 1 . .
C C22 0.8957(3) 0.8733(3) 0.7756(3) 0.0598(16) Uani d . . . 1 . .
H H22A 0.9016 0.9222 0.7629 0.09 Uiso calc U . R 1 . .
H H22B 0.9228 0.8421 0.75 0.09 Uiso calc U . R 1 . .
H H22C 0.9182 0.8679 0.8176 0.09 Uiso calc U . R 1 . .
C C23 0.7748(3) 0.8211(2) 0.7180(2) 0.0336(11) Uani d . . . 1 . .
H H23 0.8056 0.8116 0.6863 0.04 Uiso calc U . R 1 . .
C C24 0.6972(2) 0.8014(2) 0.71120(18) 0.0257(10) Uani d . . . 1 . .
C C25 0.6613(3) 0.7668(2) 0.65415(18) 0.0333(11) Uani d . . . 1 . .
H H25A 0.6281 0.8007 0.6302 0.05 Uiso calc U . R 1 . .
H H25B 0.6297 0.7265 0.6641 0.05 Uiso calc U . R 1 . .
H H25C 0.7029 0.7506 0.631 0.05 Uiso calc U . R 1 . .
C C26 0.6428(2) 0.68387(19) 0.85347(19) 0.0257(10) Uani d . . . 1 . .
C C27 0.7128(2) 0.6632(2) 0.83241(18) 0.0259(10) Uani d . . . 1 . .
C C28 0.7151(3) 0.6313(2) 0.77102(19) 0.0322(11) Uani d . . . 1 . .
H H28A 0.6616 0.6239 0.7519 0.048 Uiso calc U . R 1 . .
H H28B 0.7426 0.5861 0.775 0.048 Uiso calc U . R 1 . .
H H28C 0.7427 0.6632 0.7462 0.048 Uiso calc U . R 1 . .
C C29 0.7809(3) 0.6729(2) 0.8707(2) 0.0328(11) Uani d . . . 1 . .
H H29 0.8294 0.6604 0.8572 0.039 Uiso calc U . R 1 . .
C C30 0.7808(3) 0.7002(2) 0.9283(2) 0.0364(12) Uani d . . . 1 . .
C C31 0.8559(3) 0.7114(3) 0.9694(2) 0.0544(15) Uani d . . . 1 . .
H H31A 0.8939 0.675 0.9616 0.082 Uiso calc U . R 1 . .
H H31B 0.8452 0.7085 1.0115 0.082 Uiso calc U . R 1 . .
H H31C 0.8774 0.7579 0.9618 0.082 Uiso calc U . R 1 . .
C C32 0.7093(3) 0.7166(2) 0.9480(2) 0.0337(11) Uani d . . . 1 . .
H H32 0.7087 0.7339 0.9878 0.04 Uiso calc U . R 1 . .
C C33 0.6390(2) 0.7087(2) 0.91190(18) 0.0254(10) Uani d . . . 1 . .
C C34 0.5620(2) 0.7259(2) 0.93463(19) 0.0316(11) Uani d . . . 1 . .
H H34A 0.5349 0.6822 0.9426 0.047 Uiso calc U . R 1 . .
H H34B 0.5296 0.7534 0.9042 0.047 Uiso calc U . R 1 . .
H H34C 0.5716 0.7534 0.9719 0.047 Uiso calc U . R 1 . .
C C35 0.3552(2) 0.64261(19) 0.76753(18) 0.0213(9) Uani d . . . 1 . .
C C36 0.2984(2) 0.6829(2) 0.79215(18) 0.0245(10) Uani d . . . 1 . .
C C37 0.3203(3) 0.7398(2) 0.83783(19) 0.0340(11) Uani d . . . 1 . .
H H37A 0.2819 0.778 0.8322 0.051 Uiso calc U . R 1 . .
H H37B 0.3723 0.7581 0.8325 0.051 Uiso calc U . R 1 . .
H H37C 0.3208 0.7203 0.8785 0.051 Uiso calc U . R 1 . .
C C38 0.2207(2) 0.6653(2) 0.77624(18) 0.0263(10) Uani d . . . 1 . .
H H38 0.1815 0.6923 0.7921 0.032 Uiso calc U . R 1 . .
C C39 0.1979(2) 0.6093(2) 0.73776(19) 0.0277(10) Uani d . . . 1 . .
C C40 0.1126(2) 0.5942(2) 0.7202(2) 0.0392(12) Uani d . . . 1 . .
H H40A 0.1068 0.5485 0.6999 0.059 Uiso calc U . R 1 . .
H H40B 0.0899 0.6311 0.693 0.059 Uiso calc U . R 1 . .
H H40C 0.0854 0.5933 0.7564 0.059 Uiso calc U . R 1 . .
C C41 0.2566(2) 0.5688(2) 0.71759(18) 0.0259(10) Uani d . . . 1 . .
H H41 0.2418 0.5293 0.6928 0.031 Uiso calc U . R 1 . .
C C42 0.3360(2) 0.58292(19) 0.73172(18) 0.0219(9) Uani d . . . 1 . .
C C43 0.3964(2) 0.5347(2) 0.71118(18) 0.0270(10) Uani d . . . 1 . .
H H43A 0.4453 0.5607 0.7094 0.04 Uiso calc U . R 1 . .
H H43B 0.3779 0.5164 0.6711 0.04 Uiso calc U . R 1 . .
H H43C 0.4057 0.4955 0.7396 0.04 Uiso calc U . R 1 . .
C C44 0.4998(2) 0.56908(19) 0.85897(18) 0.0246(10) Uani d . . . 1 . .
C C45 0.4304(2) 0.5458(2) 0.88012(18) 0.0279(10) Uani d . . . 1 . .
H H45 0.3827 0.5696 0.8675 0.033 Uiso calc U . R 1 . .
C C46 0.4297(3) 0.4889(2) 0.91908(19) 0.0333(11) Uani d . . . 1 . .
H H46 0.3827 0.4739 0.9338 0.04 Uiso calc U . R 1 . .
C C47 0.4993(3) 0.4550(2) 0.93554(19) 0.0314(11) Uani d . . . 1 . .
C C48 0.5686(3) 0.4736(2) 0.9159(2) 0.0323(11) Uani d . . . 1 . .
H H48 0.6152 0.4479 0.9278 0.039 Uiso calc U . R 1 . .
C C49 0.5688(3) 0.5312(2) 0.87789(19) 0.0313(11) Uani d . . . 1 . .
H H49 0.6167 0.5456 0.8643 0.038 Uiso calc U . R 1 . .
C C50 0.8069(2) 0.54133(19) 0.47546(17) 0.0206(9) Uani d . . . 1 . .
C C51 0.8212(2) 0.4702(2) 0.48403(18) 0.0251(10) Uani d . . . 1 . .
C C52 0.8839(3) 0.4349(2) 0.4652(2) 0.0302(11) Uani d . . . 1 . .
C C53 0.9374(3) 0.4708(2) 0.4358(2) 0.0333(11) Uani d . . . 1 . .
C C54 0.9258(2) 0.5415(2) 0.42526(19) 0.0305(11) Uani d . . . 1 . .
C C55 0.8624(2) 0.5746(2) 0.44466(18) 0.0267(10) Uani d . . . 1 . .
C C56 0.6871(2) 0.6391(2) 0.45338(18) 0.0236(10) Uani d . . . 1 . .
C C57 0.6785(2) 0.6325(2) 0.39125(19) 0.0237(10) Uani d . . . 1 . .
C C58 0.6292(2) 0.6717(2) 0.35213(19) 0.0274(10) Uani d . . . 1 . .
C C59 0.5827(2) 0.7225(2) 0.3738(2) 0.0303(11) Uani d . . . 1 . .
C C60 0.5878(2) 0.7318(2) 0.4354(2) 0.0288(10) Uani d . . . 1 . .
C C61 0.6371(2) 0.6904(2) 0.47226(18) 0.0251(10) Uani d . . . 1 . .
C C62 0.6729(2) 0.54431(19) 0.53359(17) 0.0206(9) Uani d . . . 1 . .
C C63 0.6306(2) 0.4917(2) 0.50016(18) 0.0239(10) Uani d . . . 1 . .
C C64 0.5734(2) 0.4517(2) 0.5207(2) 0.0267(10) Uani d . . . 1 . .
C C65 0.5515(2) 0.4642(2) 0.57627(19) 0.0257(10) Uani d . . . 1 . .
C C66 0.5880(2) 0.5173(2) 0.61057(18) 0.0250(10) Uani d . . . 1 . .
C C67 0.6475(2) 0.55429(19) 0.58919(18) 0.0220(9) Uani d . . . 1 . .
C C68 0.7964(2) 0.6366(2) 0.55457(18) 0.0238(10) Uani d . . . 1 . .
C C69 0.8192(2) 0.7062(2) 0.55030(19) 0.0254(10) Uani d . . . 1 . .
C C70 0.8720(3) 0.7391(2) 0.5930(2) 0.0311(11) Uani d . . . 1 . .
C C71 0.9038(2) 0.7028(2) 0.6426(2) 0.0313(11) Uani d . . . 1 . .
C C72 0.8838(2) 0.6342(2) 0.64875(19) 0.0300(11) Uani d . . . 1 . .
C C73 0.8324(2) 0.6029(2) 0.60553(19) 0.0253(10) Uani d . . . 1 . .
C C74 0.7132(3) 0.9498(3) 0.5908(2) 0.0660(17) Uani d . . . 1 . .
H H74A 0.7165 0.9949 0.6121 0.099 Uiso calc U . R 1 . .
H H74B 0.758 0.9204 0.6058 0.099 Uiso calc U . R 1 . .
H H74C 0.6646 0.9258 0.5977 0.099 Uiso calc U . R 1 . .
C C75 0.7138(3) 0.9622(2) 0.5252(2) 0.0397(12) Uani d . . . 1 . .
C C76 0.7271(3) 1.0268(2) 0.5022(2) 0.0452(13) Uani d . . . 1 . .
H H76 0.7369 1.0656 0.5289 0.054 Uiso calc U . R 1 . .
C C77 0.7268(3) 1.0377(3) 0.4406(3) 0.0633(17) Uani d . . . 1 . .
H H77 0.7359 1.0833 0.4255 0.076 Uiso calc U . R 1 . .
C C78 0.7131(3) 0.9814(4) 0.4018(3) 0.0735(19) Uani d . . . 1 . .
H H78 0.7134 0.988 0.3597 0.088 Uiso calc U . R 1 . .
C C79 0.6991(4) 0.9156(4) 0.4243(3) 0.077(2) Uani d . . . 1 . .
H H79 0.6901 0.8765 0.398 0.093 Uiso calc U . R 1 . .
C C80 0.6984(3) 0.9072(3) 0.4847(3) 0.0602(16) Uani d . . . 1 . .
H H80 0.6868 0.8621 0.4996 0.072 Uiso calc U . R 1 . .
F F1 0.51754(16) 1.07529(13) 0.57787(13) 0.0556(8) Uani d . . . 1 . .
F F2 0.49844(15) 0.39914(11) 0.97382(11) 0.0395(7) Uani d . . . 1 . .
F F3 0.77345(14) 0.42932(11) 0.51363(10) 0.0318(6) Uani d . . . 1 . .
F F4 0.89446(15) 0.36561(12) 0.47539(11) 0.0425(7) Uani d . . . 1 . .
F F5 1.00019(15) 0.43792(14) 0.41764(12) 0.0488(7) Uani d . . . 1 . .
F F6 0.97745(14) 0.57867(13) 0.39624(12) 0.0463(7) Uani d . . . 1 . .
F F7 0.85631(13) 0.64460(11) 0.43387(10) 0.0329(6) Uani d . . . 1 . .
F F8 0.72211(13) 0.58374(11) 0.36489(10) 0.0305(6) Uani d . . . 1 . .
F F9 0.62459(15) 0.66083(12) 0.29211(10) 0.0402(7) Uani d . . . 1 . .
F F10 0.53480(15) 0.76219(13) 0.33614(11) 0.0440(7) Uani d . . . 1 . .
F F11 0.54326(14) 0.78118(12) 0.45829(11) 0.0418(7) Uani d . . . 1 . .
F F12 0.63769(13) 0.70172(11) 0.53223(10) 0.0325(6) Uani d . . . 1 . .
F F13 0.64766(13) 0.47843(11) 0.44330(10) 0.0281(6) Uani d . . . 1 . .
F F14 0.53671(13) 0.40046(11) 0.48567(10) 0.0347(6) Uani d . . . 1 . .
F F15 0.49279(14) 0.42727(12) 0.59679(11) 0.0357(6) Uani d . . . 1 . .
F F16 0.56629(14) 0.53207(12) 0.66564(10) 0.0341(6) Uani d . . . 1 . .
F F17 0.67987(13) 0.60481(11) 0.62751(10) 0.0288(6) Uani d . . . 1 . .
F F18 0.79008(14) 0.74696(11) 0.50340(11) 0.0346(6) Uani d . . . 1 . .
F F19 0.89009(14) 0.80795(12) 0.58638(12) 0.0432(7) Uani d . . . 1 . .
F F20 0.95424(14) 0.73479(13) 0.68490(11) 0.0441(7) Uani d . . . 1 . .
F F21 0.91527(14) 0.59679(12) 0.69747(11) 0.0389(6) Uani d . . . 1 . .
F F22 0.81745(13) 0.53354(11) 0.61372(10) 0.0309(6) Uani d . . . 1 . .
N N1 0.43985(19) 0.77688(16) 0.71530(14) 0.0233(8) Uani d . . . 1 . .
N N2 0.57204(19) 0.79310(15) 0.75212(14) 0.0222(8) Uani d . . . 1 . .
N N3 0.56933(19) 0.68044(16) 0.81353(14) 0.0233(8) Uani d . . . 1 . .
N N4 0.43642(19) 0.66482(15) 0.77871(14) 0.0219(8) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 N1 . 1.458(6) ?
B1 N2 . 1.473(6) ?
B1 C1 . 1.539(6) ?
B2 N4 . 1.468(5) ?
B2 N3 . 1.473(6) ?
B2 C44 . 1.537(6) ?
B3 C56 . 1.649(6) ?
B3 C62 . 1.656(6) ?
B3 C68 . 1.657(6) ?
B3 C50 . 1.657(6) ?
C1 C6 . 1.397(6) ?
C1 C2 . 1.402(5) ?
C2 C3 . 1.386(6) ?
C2 H2 . 0.95 ?
C3 C4 . 1.384(6) ?
C3 H3 . 0.95 ?
C4 F1 . 1.358(5) ?
C4 C5 . 1.363(6) ?
C5 C6 . 1.396(6) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 C13 . 1.399(5) ?
C7 C8 . 1.404(5) ?
C7 N1 . 1.440(5) ?
C8 C10 . 1.400(6) ?
C8 C9 . 1.505(5) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C020 . 1.384(6) ?
C10 H10 . 0.95 ?
C11 C020 . 1.511(6) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 C13 . 1.380(6) ?
C12 C020 . 1.391(6) ?
C12 H12 . 0.95 ?
C13 C14 . 1.510(5) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 N1 . 1.362(5) ?
C15 N4 . 1.371(5) ?
C15 C16 . 1.395(5) ?
C16 N3 . 1.360(5) ?
C16 N2 . 1.361(5) ?
C17 C18 . 1.398(5) ?
C17 C24 . 1.413(6) ?
C17 N2 . 1.441(5) ?
C18 C20 . 1.384(6) ?
C18 C19 . 1.504(6) ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 C21 . 1.387(6) ?
C20 H20 . 0.95 ?
C21 C23 . 1.391(6) ?
C21 C22 . 1.518(6) ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 C24 . 1.378(6) ?
C23 H23 . 0.95 ?
C24 C25 . 1.503(5) ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 C33 . 1.397(5) ?
C26 C27 . 1.399(6) ?
C26 N3 . 1.463(5) ?
C27 C29 . 1.383(6) ?
C27 C28 . 1.505(6) ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 C30 . 1.387(6) ?
C29 H29 . 0.95 ?
C30 C32 . 1.389(6) ?
C30 C31 . 1.513(6) ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 C33 . 1.384(5) ?
C32 H32 . 0.95 ?
C33 C34 . 1.508(6) ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 C36 . 1.403(5) ?
C35 C42 . 1.405(5) ?
C35 N4 . 1.454(5) ?
C36 C38 . 1.384(5) ?
C36 C37 . 1.505(5) ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 C39 . 1.395(5) ?
C38 H38 . 0.95 ?
C39 C41 . 1.385(6) ?
C39 C40 . 1.503(6) ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 C42 . 1.394(5) ?
C41 H41 . 0.95 ?
C42 C43 . 1.497(5) ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C44 C45 . 1.405(6) ?
C44 C49 . 1.412(6) ?
C45 C46 . 1.390(5) ?
C45 H45 . 0.95 ?
C46 C47 . 1.373(6) ?
C46 H46 . 0.95 ?
C47 F2 . 1.364(4) ?
C47 C48 . 1.365(6) ?
C48 C49 . 1.386(6) ?
C48 H48 . 0.95 ?
C49 H49 . 0.95 ?
C50 C51 . 1.383(5) ?
C50 C55 . 1.392(5) ?
C51 F3 . 1.357(4) ?
C51 C52 . 1.378(6) ?
C52 F4 . 1.346(4) ?
C52 C53 . 1.373(6) ?
C53 F5 . 1.350(5) ?
C53 C54 . 1.373(6) ?
C54 F6 . 1.358(5) ?
C54 C55 . 1.371(6) ?
C55 F7 . 1.354(4) ?
C56 C57 . 1.386(5) ?
C56 C61 . 1.397(5) ?
C57 C58 . 1.367(6) ?
C57 F8 . 1.368(4) ?
C58 F9 . 1.351(4) ?
C58 C59 . 1.377(6) ?
C59 F10 . 1.340(4) ?
C59 C60 . 1.382(6) ?
C60 F11 . 1.349(4) ?
C60 C61 . 1.363(5) ?
C61 F12 . 1.357(4) ?
C62 C67 . 1.377(5) ?
C62 C63 . 1.400(5) ?
C63 F13 . 1.361(4) ?
C63 C64 . 1.366(6) ?
C64 F14 . 1.358(4) ?
C64 C65 . 1.360(6) ?
C65 F15 . 1.352(4) ?
C65 C66 . 1.375(6) ?
C66 F16 . 1.357(4) ?
C66 C67 . 1.372(5) ?
C67 F17 . 1.362(4) ?
C68 C69 . 1.386(5) ?
C68 C73 . 1.389(5) ?
C69 F18 . 1.353(4) ?
C69 C70 . 1.389(6) ?
C70 F19 . 1.356(4) ?
C70 C71 . 1.366(6) ?
C71 F20 . 1.352(4) ?
C71 C72 . 1.359(6) ?
C72 F21 . 1.360(4) ?
C72 C73 . 1.368(6) ?
C73 F22 . 1.360(4) ?
C74 C75 . 1.486(7) ?
C74 H74A . 0.98 ?
C74 H74B . 0.98 ?
C74 H74C . 0.98 ?
C75 C76 . 1.362(6) ?
C75 C80 . 1.388(7) ?
C76 C77 . 1.391(7) ?
C76 H76 . 0.95 ?
C77 C78 . 1.380(8) ?
C77 H77 . 0.95 ?
C78 C79 . 1.380(9) ?
C78 H78 . 0.95 ?
C79 C80 . 1.360(8) ?
C79 H79 . 0.95 ?
C80 H80 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 B1 N2 . . 106.5(3) ?
N1 B1 C1 . . 128.1(4) ?
N2 B1 C1 . . 125.4(4) ?
N4 B2 N3 . . 106.0(3) ?
N4 B2 C44 . . 127.5(4) ?
N3 B2 C44 . . 126.4(4) ?
C56 B3 C62 . . 102.2(3) ?
C56 B3 C68 . . 114.0(3) ?
C62 B3 C68 . . 112.5(3) ?
C56 B3 C50 . . 114.2(3) ?
C62 B3 C50 . . 113.8(3) ?
C68 B3 C50 . . 100.7(3) ?
C6 C1 C2 . . 117.8(4) ?
C6 C1 B1 . . 121.2(4) ?
C2 C1 B1 . . 121.0(4) ?
C3 C2 C1 . . 121.9(4) ?
C3 C2 H2 . . 119.1 ?
C1 C2 H2 . . 119.1 ?
C4 C3 C2 . . 117.5(4) ?
C4 C3 H3 . . 121.2 ?
C2 C3 H3 . . 121.2 ?
F1 C4 C5 . . 119.0(4) ?
F1 C4 C3 . . 117.8(4) ?
C5 C4 C3 . . 123.2(4) ?
C4 C5 C6 . . 118.4(4) ?
C4 C5 H5 . . 120.8 ?
C6 C5 H5 . . 120.8 ?
C5 C6 C1 . . 121.1(4) ?
C5 C6 H6 . . 119.4 ?
C1 C6 H6 . . 119.4 ?
C13 C7 C8 . . 121.7(4) ?
C13 C7 N1 . . 118.9(3) ?
C8 C7 N1 . . 119.4(3) ?
C10 C8 C7 . . 117.5(4) ?
C10 C8 C9 . . 120.2(4) ?
C7 C8 C9 . . 122.2(4) ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C020 C10 C8 . . 121.8(4) ?
C020 C10 H10 . . 119.1 ?
C8 C10 H10 . . 119.1 ?
C020 C11 H11A . . 109.5 ?
C020 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C020 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C13 C12 C020 . . 122.2(4) ?
C13 C12 H12 . . 118.9 ?
C020 C12 H12 . . 118.9 ?
C12 C13 C7 . . 118.0(4) ?
C12 C13 C14 . . 120.8(4) ?
C7 C13 C14 . . 121.2(4) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
N1 C15 N4 . . 139.3(4) ?
N1 C15 C16 . . 110.5(3) ?
N4 C15 C16 . . 110.3(3) ?
N3 C16 N2 . . 138.8(4) ?
N3 C16 C15 . . 110.6(3) ?
N2 C16 C15 . . 110.6(3) ?
C18 C17 C24 . . 121.3(4) ?
C18 C17 N2 . . 121.1(4) ?
C24 C17 N2 . . 117.6(3) ?
C20 C18 C17 . . 117.8(4) ?
C20 C18 C19 . . 121.3(4) ?
C17 C18 C19 . . 120.9(4) ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C10 C020 C12 . . 118.5(4) ?
C10 C020 C11 . . 120.6(4) ?
C12 C020 C11 . . 120.9(4) ?
C18 C20 C21 . . 122.6(4) ?
C18 C20 H20 . . 118.7 ?
C21 C20 H20 . . 118.7 ?
C20 C21 C23 . . 118.0(4) ?
C20 C21 C22 . . 122.0(4) ?
C23 C21 C22 . . 120.0(4) ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C24 C23 C21 . . 122.2(4) ?
C24 C23 H23 . . 118.9 ?
C21 C23 H23 . . 118.9 ?
C23 C24 C17 . . 118.0(4) ?
C23 C24 C25 . . 120.7(4) ?
C17 C24 C25 . . 121.3(4) ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C33 C26 C27 . . 122.9(4) ?
C33 C26 N3 . . 117.1(4) ?
C27 C26 N3 . . 119.9(4) ?
C29 C27 C26 . . 117.1(4) ?
C29 C27 C28 . . 120.6(4) ?
C26 C27 C28 . . 122.3(4) ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C27 C29 C30 . . 122.3(4) ?
C27 C29 H29 . . 118.9 ?
C30 C29 H29 . . 118.9 ?
C29 C30 C32 . . 118.2(4) ?
C29 C30 C31 . . 121.6(4) ?
C32 C30 C31 . . 120.1(4) ?
C30 C31 H31A . . 109.5 ?
C30 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C30 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C33 C32 C30 . . 122.5(4) ?
C33 C32 H32 . . 118.7 ?
C30 C32 H32 . . 118.7 ?
C32 C33 C26 . . 116.8(4) ?
C32 C33 C34 . . 121.5(4) ?
C26 C33 C34 . . 121.7(4) ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C36 C35 C42 . . 122.4(4) ?
C36 C35 N4 . . 118.3(3) ?
C42 C35 N4 . . 119.3(3) ?
C38 C36 C35 . . 117.6(4) ?
C38 C36 C37 . . 120.5(4) ?
C35 C36 C37 . . 121.8(4) ?
C36 C37 H37A . . 109.5 ?
C36 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C36 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C36 C38 C39 . . 122.5(4) ?
C36 C38 H38 . . 118.7 ?
C39 C38 H38 . . 118.7 ?
C41 C39 C38 . . 117.4(4) ?
C41 C39 C40 . . 122.4(4) ?
C38 C39 C40 . . 120.2(4) ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C39 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C39 C41 C42 . . 123.5(4) ?
C39 C41 H41 . . 118.2 ?
C42 C41 H41 . . 118.2 ?
C41 C42 C35 . . 116.4(4) ?
C41 C42 C43 . . 120.7(3) ?
C35 C42 C43 . . 122.9(4) ?
C42 C43 H43A . . 109.5 ?
C42 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C42 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C45 C44 C49 . . 117.2(4) ?
C45 C44 B2 . . 122.1(4) ?
C49 C44 B2 . . 120.7(4) ?
C46 C45 C44 . . 121.6(4) ?
C46 C45 H45 . . 119.2 ?
C44 C45 H45 . . 119.2 ?
C47 C46 C45 . . 117.6(4) ?
C47 C46 H46 . . 121.2 ?
C45 C46 H46 . . 121.2 ?
F2 C47 C48 . . 118.5(4) ?
F2 C47 C46 . . 117.4(4) ?
C48 C47 C46 . . 124.1(4) ?
C47 C48 C49 . . 117.8(4) ?
C47 C48 H48 . . 121.1 ?
C49 C48 H48 . . 121.1 ?
C48 C49 C44 . . 121.6(4) ?
C48 C49 H49 . . 119.2 ?
C44 C49 H49 . . 119.2 ?
C51 C50 C55 . . 113.0(4) ?
C51 C50 B3 . . 128.1(4) ?
C55 C50 B3 . . 118.5(3) ?
F3 C51 C52 . . 114.2(3) ?
F3 C51 C50 . . 121.3(4) ?
C52 C51 C50 . . 124.5(4) ?
F4 C52 C53 . . 118.9(4) ?
F4 C52 C51 . . 121.3(4) ?
C53 C52 C51 . . 119.8(4) ?
F5 C53 C54 . . 120.5(4) ?
F5 C53 C52 . . 121.1(4) ?
C54 C53 C52 . . 118.3(4) ?
F6 C54 C55 . . 120.0(4) ?
F6 C54 C53 . . 120.0(4) ?
C55 C54 C53 . . 120.0(4) ?
F7 C55 C54 . . 116.3(4) ?
F7 C55 C50 . . 119.3(3) ?
C54 C55 C50 . . 124.4(4) ?
C57 C56 C61 . . 111.5(4) ?
C57 C56 B3 . . 128.3(4) ?
C61 C56 B3 . . 119.9(4) ?
C58 C57 F8 . . 115.1(4) ?
C58 C57 C56 . . 125.4(4) ?
F8 C57 C56 . . 119.5(4) ?
F9 C58 C57 . . 120.9(4) ?
F9 C58 C59 . . 119.1(4) ?
C57 C58 C59 . . 120.0(4) ?
F10 C59 C58 . . 120.9(4) ?
F10 C59 C60 . . 121.2(4) ?
C58 C59 C60 . . 117.9(4) ?
F11 C60 C61 . . 120.9(4) ?
F11 C60 C59 . . 119.6(4) ?
C61 C60 C59 . . 119.5(4) ?
F12 C61 C60 . . 116.1(4) ?
F12 C61 C56 . . 118.3(3) ?
C60 C61 C56 . . 125.6(4) ?
C67 C62 C63 . . 112.4(4) ?
C67 C62 B3 . . 127.0(3) ?
C63 C62 B3 . . 120.5(3) ?
F13 C63 C64 . . 116.8(4) ?
F13 C63 C62 . . 118.5(3) ?
C64 C63 C62 . . 124.7(4) ?
F14 C64 C65 . . 119.5(4) ?
F14 C64 C63 . . 120.7(4) ?
C65 C64 C63 . . 119.7(4) ?
F15 C65 C64 . . 121.0(4) ?
F15 C65 C66 . . 120.2(4) ?
C64 C65 C66 . . 118.7(4) ?
F16 C66 C67 . . 120.3(4) ?
F16 C66 C65 . . 120.1(4) ?
C67 C66 C65 . . 119.6(4) ?
F17 C67 C66 . . 114.2(4) ?
F17 C67 C62 . . 121.0(3) ?
C66 C67 C62 . . 124.8(4) ?
C69 C68 C73 . . 113.1(4) ?
C69 C68 B3 . . 127.2(4) ?
C73 C68 B3 . . 119.4(3) ?
F18 C69 C68 . . 121.2(3) ?
F18 C69 C70 . . 115.4(3) ?
C68 C69 C70 . . 123.4(4) ?
F19 C70 C71 . . 120.0(4) ?
F19 C70 C69 . . 120.0(4) ?
C71 C70 C69 . . 120.0(4) ?
F20 C71 C72 . . 120.7(4) ?
F20 C71 C70 . . 120.4(4) ?
C72 C71 C70 . . 118.9(4) ?
C71 C72 F21 . . 120.0(4) ?
C71 C72 C73 . . 119.8(4) ?
F21 C72 C73 . . 120.2(4) ?
F22 C73 C72 . . 116.3(4) ?
F22 C73 C68 . . 118.9(3) ?
C72 C73 C68 . . 124.8(4) ?
C75 C74 H74A . . 109.5 ?
C75 C74 H74B . . 109.5 ?
H74A C74 H74B . . 109.5 ?
C75 C74 H74C . . 109.5 ?
H74A C74 H74C . . 109.5 ?
H74B C74 H74C . . 109.5 ?
C76 C75 C80 . . 117.4(5) ?
C76 C75 C74 . . 122.5(5) ?
C80 C75 C74 . . 120.1(5) ?
C75 C76 C77 . . 121.7(5) ?
C75 C76 H76 . . 119.1 ?
C77 C76 H76 . . 119.1 ?
C78 C77 C76 . . 119.3(5) ?
C78 C77 H77 . . 120.4 ?
C76 C77 H77 . . 120.4 ?
C77 C78 C79 . . 119.7(6) ?
C77 C78 H78 . . 120.1 ?
C79 C78 H78 . . 120.1 ?
C80 C79 C78 . . 119.4(6) ?
C80 C79 H79 . . 120.3 ?
C78 C79 H79 . . 120.3 ?
C79 C80 C75 . . 122.4(6) ?
C79 C80 H80 . . 118.8 ?
C75 C80 H80 . . 118.8 ?
C15 N1 C7 . . 124.2(3) ?
C15 N1 B1 . . 106.4(3) ?
C7 N1 B1 . . 129.2(3) ?
C16 N2 C17 . . 126.1(3) ?
C16 N2 B1 . . 106.0(3) ?
C17 N2 B1 . . 127.3(3) ?
C16 N3 C26 . . 123.2(3) ?
C16 N3 B2 . . 106.6(3) ?
C26 N3 B2 . . 128.2(3) ?
C15 N4 C35 . . 123.5(3) ?
C15 N4 B2 . . 106.5(3) ?
C35 N4 B2 . . 129.9(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_rei534
_database_code_depnum_ccdc_archive 'CCDC 1548461'
_audit_update_record             
;
2017-05-08 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H52 B2 F2 N4'
_chemical_formula_iupac          ?
_chemical_formula_weight         768.57

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   16.2212(12)
_cell_length_b                   17.6789(12)
_cell_length_c                   15.9340(13)
_cell_angle_alpha                90
_cell_angle_beta                 109.755(4)
_cell_angle_gamma                90
_cell_volume                     4300.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1888
_cell_measurement_theta_min      2.6683
_cell_measurement_theta_max      22.6240
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632

_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            24656
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_full        25.39
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
;

_reflns_number_total             3963
_reflns_number_gt                2358
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1344
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_number_reflns         3963
_refine_ls_number_parameters     269
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0527P)²+2.5775P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.14192(18) 0.41096(15) 0.30119(19) 0.0215(6) Uani d . . . 1 . .
C C1 0.29344(15) 0.47290(13) 0.38287(17) 0.0243(6) Uani d . . . 1 . .
H H1 0.2638 0.5162 0.3938 0.029 Uiso calc U . R 1 . .
C C2 0.38432(16) 0.47275(14) 0.41261(17) 0.0272(6) Uani d . . . 1 . .
H H2 0.4168 0.5152 0.4431 0.033 Uiso calc U . R 1 . .
C C3 0.42569(15) 0.41012(14) 0.39681(17) 0.0267(6) Uani d . . . 1 . .
C C4 0.38214(16) 0.34775(15) 0.35349(19) 0.0329(7) Uani d . . . 1 . .
H H4 0.413 0.3048 0.344 0.039 Uiso calc U . R 1 . .
C C5 0.29104(15) 0.34914(14) 0.32374(18) 0.0299(6) Uani d . . . 1 . .
H H5 0.2598 0.3063 0.2931 0.036 Uiso calc U . R 1 . .
C C6 0.24396(15) 0.41127(13) 0.33726(16) 0.0225(6) Uani d . . . 1 . .
C C7 0.10581(14) 0.26625(13) 0.29774(17) 0.0209(6) Uani d . . . 1 . .
C C8 0.12249(15) 0.23915(13) 0.38453(16) 0.0222(6) Uani d . . . 1 . .
C C9 0.12847(17) 0.29210(14) 0.46051(17) 0.0323(7) Uani d . . . 1 . .
H H9A 0.1841 0.3197 0.4774 0.048 Uiso calc U . R 1 . .
H H9B 0.1255 0.2629 0.5117 0.048 Uiso calc U . R 1 . .
H H9C 0.0797 0.3281 0.4418 0.048 Uiso calc U . R 1 . .
C C10 0.13583(15) 0.16211(13) 0.39969(17) 0.0259(6) Uani d . . . 1 . .
H H10 0.1464 0.1431 0.4582 0.031 Uiso calc U . R 1 . .
C C11 0.13418(16) 0.11182(13) 0.33213(18) 0.0272(6) Uani d . . . 1 . .
C C12 0.14476(19) 0.02787(14) 0.3490(2) 0.0401(7) Uani d . . . 1 . .
H H12A 0.0886 0.006 0.3469 0.06 Uiso calc U . R 1 . .
H H12B 0.1885 0.0188 0.4079 0.06 Uiso calc U . R 1 . .
H H12C 0.1641 0.0042 0.3032 0.06 Uiso calc U . R 1 . .
C C13 0.12154(15) 0.14120(13) 0.24810(17) 0.0248(6) Uani d . . . 1 . .
H H13 0.1224 0.1078 0.2017 0.03 Uiso calc U . R 1 . .
C C14 0.10756(15) 0.21789(13) 0.22946(17) 0.0226(6) Uani d . . . 1 . .
C C15 0.09771(17) 0.24643(14) 0.13767(17) 0.0296(6) Uani d . . . 1 . .
H H15A 0.0835 0.3005 0.1338 0.044 Uiso calc U . R 1 . .
H H15B 0.0505 0.2187 0.0933 0.044 Uiso calc U . R 1 . .
H H15C 0.1527 0.2387 0.126 0.044 Uiso calc U . R 1 . .
C C16 0 0.37293(19) 0.25 0.0242(8) Uani d T P S 1 . .
C C17 0 0.44825(19) 0.25 0.0247(8) Uani d T P S 1 . .
C C18 0.10555(14) 0.55345(13) 0.30828(16) 0.0188(5) Uani d . . . 1 . .
C C19 0.10389(15) 0.57556(13) 0.39224(16) 0.0222(6) Uani d . . . 1 . .
C C20 0.08871(17) 0.51765(14) 0.45481(17) 0.0317(7) Uani d . . . 1 . .
H H20A 0.1393 0.4837 0.4755 0.048 Uiso calc U . R 1 . .
H H20B 0.036 0.4883 0.4235 0.048 Uiso calc U . R 1 . .
H H20C 0.0809 0.5433 0.5061 0.048 Uiso calc U . R 1 . .
C C21 0.12138(15) 0.65032(14) 0.41796(17) 0.0256(6) Uani d . . . 1 . .
H H21 0.1181 0.6659 0.4738 0.031 Uiso calc U . R 1 . .
C C22 0.14355(15) 0.70320(13) 0.36512(17) 0.0252(6) Uani d . . . 1 . .
C C23 0.16102(18) 0.78486(14) 0.3934(2) 0.0368(7) Uani d . . . 1 . .
H H23A 0.1125 0.8164 0.3567 0.055 Uiso calc U . R 1 . .
H H23B 0.2156 0.8014 0.3855 0.055 Uiso calc U . R 1 . .
H H23C 0.1663 0.7899 0.4562 0.055 Uiso calc U . R 1 . .
C C24 0.14912(15) 0.67860(13) 0.28449(17) 0.0240(6) Uani d . . . 1 . .
H H24 0.1673 0.7135 0.2489 0.029 Uiso calc U . R 1 . .
C C25 0.12913(15) 0.60485(13) 0.25371(16) 0.0211(6) Uani d . . . 1 . .
C C26 0.13458(17) 0.58218(14) 0.16498(16) 0.0285(6) Uani d . . . 1 . .
H H26A 0.078 0.5912 0.1183 0.043 Uiso calc U . R 1 . .
H H26B 0.1494 0.5284 0.1662 0.043 Uiso calc U . R 1 . .
H H26C 0.1799 0.6122 0.1525 0.043 Uiso calc U . R 1 . .
F F1 0.51526(9) 0.40851(8) 0.42663(11) 0.0396(4) Uani d . . . 1 . .
N N1 0.08575(12) 0.34512(10) 0.28009(13) 0.0197(5) Uani d . . . 1 . .
N N2 0.08528(12) 0.47650(10) 0.28090(13) 0.0196(5) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 N1 . 1.446(3) ?
B1 N2 . 1.446(3) ?
B1 C6 . 1.558(3) ?
C1 C2 . 1.388(3) ?
C1 C6 . 1.402(3) ?
C2 C3 . 1.361(3) ?
C3 C4 . 1.364(3) ?
C3 F1 . 1.368(3) ?
C4 C5 . 1.391(3) ?
C5 C6 . 1.396(3) ?
C7 C14 . 1.392(3) ?
C7 C8 . 1.401(3) ?
C7 N1 . 1.438(3) ?
C8 C10 . 1.387(3) ?
C8 C9 . 1.507(3) ?
C10 C11 . 1.389(3) ?
C11 C13 . 1.385(3) ?
C11 C12 . 1.508(3) ?
C13 C14 . 1.390(3) ?
C14 C15 . 1.504(3) ?
C16 C17 . 1.332(5) ?
C16 N1 2 1.398(2) ?
C16 N1 . 1.398(2) ?
C17 N2 . 1.395(2) ?
C17 N2 2 1.395(2) ?
C18 C25 . 1.397(3) ?
C18 C19 . 1.403(3) ?
C18 N2 . 1.432(3) ?
C19 C21 . 1.384(3) ?
C19 C20 . 1.506(3) ?
C21 C22 . 1.385(3) ?
C22 C24 . 1.388(3) ?
C22 C23 . 1.510(3) ?
C24 C25 . 1.392(3) ?
C25 C26 . 1.501(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 B1 N2 . . 106.9(2) ?
N1 B1 C6 . . 126.6(2) ?
N2 B1 C6 . . 126.5(2) ?
C2 C1 C6 . . 122.1(2) ?
C3 C2 C1 . . 118.1(2) ?
C2 C3 C4 . . 123.2(2) ?
C2 C3 F1 . . 119.0(2) ?
C4 C3 F1 . . 117.8(2) ?
C3 C4 C5 . . 117.8(2) ?
C4 C5 C6 . . 122.3(2) ?
C5 C6 C1 . . 116.4(2) ?
C5 C6 B1 . . 120.6(2) ?
C1 C6 B1 . . 123.0(2) ?
C14 C7 C8 . . 120.9(2) ?
C14 C7 N1 . . 120.4(2) ?
C8 C7 N1 . . 118.7(2) ?
C10 C8 C7 . . 118.3(2) ?
C10 C8 C9 . . 120.4(2) ?
C7 C8 C9 . . 121.3(2) ?
C8 C10 C11 . . 122.2(2) ?
C13 C11 C10 . . 117.8(2) ?
C13 C11 C12 . . 120.8(2) ?
C10 C11 C12 . . 121.4(2) ?
C11 C13 C14 . . 122.2(2) ?
C13 C14 C7 . . 118.5(2) ?
C13 C14 C15 . . 119.4(2) ?
C7 C14 C15 . . 122.1(2) ?
C17 C16 N1 . 2 110.59(15) ?
C17 C16 N1 . . 110.59(15) ?
N1 C16 N1 2 . 138.8(3) ?
C16 C17 N2 . . 110.99(15) ?
C16 C17 N2 . 2 110.99(15) ?
N2 C17 N2 . 2 138.0(3) ?
C25 C18 C19 . . 120.6(2) ?
C25 C18 N2 . . 120.7(2) ?
C19 C18 N2 . . 118.6(2) ?
C21 C19 C18 . . 118.7(2) ?
C21 C19 C20 . . 121.1(2) ?
C18 C19 C20 . . 120.1(2) ?
C19 C21 C22 . . 122.3(2) ?
C21 C22 C24 . . 117.6(2) ?
C21 C22 C23 . . 121.7(2) ?
C24 C22 C23 . . 120.7(2) ?
C22 C24 C25 . . 122.6(2) ?
C24 C25 C18 . . 118.0(2) ?
C24 C25 C26 . . 120.1(2) ?
C18 C25 C26 . . 121.9(2) ?
C16 N1 C7 . . 122.8(2) ?
C16 N1 B1 . . 105.8(2) ?
C7 N1 B1 . . 130.7(2) ?
C17 N2 C18 . . 123.1(2) ?
C17 N2 B1 . . 105.7(2) ?
C18 N2 B1 . . 129.0(2) ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1548460'
_audit_update_record             
;
2017-05-08 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H54 B2 N4'
_chemical_formula_iupac          ?
_chemical_formula_weight         732.59

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   15.662(3)
_cell_length_b                   17.724(3)
_cell_length_c                   16.037(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.914(5)
_cell_angle_gamma                90
_cell_volume                     4185.6(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2187
_cell_measurement_theta_min      2.6659
_cell_measurement_theta_max      25.0391
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568

_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            17039
_diffrn_reflns_av_R_equivalents  0.1729
_diffrn_reflns_av_unetI/netI     0.1719
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             3677
_reflns_number_gt                1746
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1922
_refine_ls_R_factor_gt           0.0782
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1728
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_number_reflns         3677
_refine_ls_number_parameters     260
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0616P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'XT, VERSION 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.1481(3) 0.9139(3) 0.8050(3) 0.0158(11) Uani d . . . 1 . .
C C1 0.2534(3) 0.9141(2) 0.8419(2) 0.0144(9) Uani d . . . 1 . .
C C2 0.3041(3) 0.8505(2) 0.8360(3) 0.0216(10) Uani d . . . 1 . .
H H2 0.2728 0.8054 0.8115 0.026 Uiso calc U . R 1 . .
C C3 0.3977(3) 0.8508(2) 0.8643(3) 0.0245(11) Uani d . . . 1 . .
H H3 0.4295 0.8063 0.8593 0.029 Uiso calc U . R 1 . .
C C4 0.4453(3) 0.9148(2) 0.8996(3) 0.0219(10) Uani d . . . 1 . .
H H4 0.5097 0.9152 0.9182 0.026 Uiso calc U . R 1 . .
C C5 0.3987(3) 0.9790(2) 0.9081(3) 0.0233(10) Uani d . . . 1 . .
H H5 0.4312 1.0234 0.9334 0.028 Uiso calc U . R 1 . .
C C6 0.3047(3) 0.9785(2) 0.8795(2) 0.0194(10) Uani d . . . 1 . .
H H6 0.2737 1.0231 0.8856 0.023 Uiso calc U . R 1 . .
C C7 0.1083(3) 0.7690(2) 0.8008(2) 0.0130(9) Uani d . . . 1 . .
C C8 0.1203(3) 0.7423(2) 0.8863(2) 0.0149(10) Uani d . . . 1 . .
C C9 0.1238(3) 0.7951(2) 0.9609(2) 0.0239(11) Uani d . . . 1 . .
H H9A 0.1818 0.8221 0.9802 0.036 Uiso calc U . R 1 . .
H H9B 0.1179 0.7661 1.0107 0.036 Uiso calc U . R 1 . .
H H9C 0.0738 0.8315 0.9404 0.036 Uiso calc U . R 1 . .
C C10 0.1315(3) 0.6647(2) 0.9022(3) 0.0187(10) Uani d . . . 1 . .
H H10 0.1393 0.646 0.9599 0.022 Uiso calc U . R 1 . .
C C11 0.1314(3) 0.6141(2) 0.8361(3) 0.0176(10) Uani d . . . 1 . .
C C12 0.1381(3) 0.5297(2) 0.8518(3) 0.0301(12) Uani d . . . 1 . .
H H12A 0.1697 0.5196 0.9149 0.045 Uiso calc U . R 1 . .
H H12B 0.172 0.5068 0.8169 0.045 Uiso calc U . R 1 . .
H H12C 0.077 0.5079 0.8337 0.045 Uiso calc U . R 1 . .
C C13 0.1240(3) 0.6429(2) 0.7532(3) 0.0188(10) Uani d . . . 1 . .
H H13 0.1266 0.6092 0.7081 0.023 Uiso calc U . R 1 . .
C C14 0.1127(3) 0.7199(2) 0.7344(3) 0.0169(10) Uani d . . . 1 . .
C C15 0.1083(3) 0.7484(2) 0.6437(3) 0.0248(11) Uani d . . . 1 . .
H H15A 0.0593 0.7224 0.5977 0.037 Uiso calc U . R 1 . .
H H15B 0.1663 0.7384 0.635 0.037 Uiso calc U . R 1 . .
H H15C 0.0965 0.8028 0.6399 0.037 Uiso calc U . R 1 . .
C C16 0 0.8757(3) 0.75 0.0178(14) Uani d T P S 1 . .
C C17 0 0.9503(3) 0.75 0.0229(15) Uani d T P S 1 . .
C C18 0.1069(3) 1.0566(2) 0.8106(2) 0.0129(9) Uani d . . . 1 . .
C C19 0.1077(3) 1.0770(2) 0.8955(3) 0.0161(10) Uani d . . . 1 . .
C C20 0.0970(3) 1.0180(2) 0.9591(3) 0.0259(11) Uani d . . . 1 . .
H H20A 0.0436 0.9868 0.9292 0.039 Uiso calc U . R 1 . .
H H20B 0.089 1.0429 1.0105 0.039 Uiso calc U . R 1 . .
H H20C 0.1513 0.9861 0.9788 0.039 Uiso calc U . R 1 . .
C C21 0.1217(3) 1.1526(2) 0.9209(3) 0.0206(10) Uani d . . . 1 . .
H H21 0.1206 1.1672 0.9775 0.025 Uiso calc U . R 1 . .
C C22 0.1371(3) 1.2067(2) 0.8656(3) 0.0212(10) Uani d . . . 1 . .
C C23 0.1512(3) 1.2894(2) 0.8937(3) 0.0339(12) Uani d . . . 1 . .
H H23A 0.0995 1.3192 0.8566 0.051 Uiso calc U . R 1 . .
H H23B 0.2072 1.308 0.8864 0.051 Uiso calc U . R 1 . .
H H23C 0.1559 1.294 0.956 0.051 Uiso calc U . R 1 . .
C C24 0.1415(3) 1.1838(2) 0.7843(3) 0.0179(10) Uani d . . . 1 . .
H H24 0.1556 1.2202 0.7474 0.021 Uiso calc U . R 1 . .
C C25 0.1261(3) 1.1096(2) 0.7550(2) 0.0134(10) Uani d . . . 1 . .
C C26 0.1312(3) 1.0880(2) 0.6656(3) 0.0249(11) Uani d . . . 1 . .
H H26A 0.0709 1.0925 0.6203 0.037 Uiso calc U . R 1 . .
H H26B 0.1525 1.0358 0.6677 0.037 Uiso calc U . R 1 . .
H H26C 0.1736 1.1217 0.6508 0.037 Uiso calc U . R 1 . .
N N1 0.0887(2) 0.84798(17) 0.78227(19) 0.0143(8) Uani d . . . 1 . .
N N2 0.0881(2) 0.97940(17) 0.78314(19) 0.0159(8) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 N1 . 1.460(5) ?
B1 N2 . 1.460(5) ?
B1 C1 . 1.551(6) ?
C1 C2 . 1.401(5) ?
C1 C6 . 1.407(5) ?
C2 C3 . 1.379(5) ?
C3 C4 . 1.370(5) ?
C4 C5 . 1.381(5) ?
C5 C6 . 1.386(5) ?
C7 C14 . 1.395(5) ?
C7 C8 . 1.401(5) ?
C7 N1 . 1.443(5) ?
C8 C10 . 1.399(5) ?
C8 C9 . 1.506(5) ?
C10 C11 . 1.387(5) ?
C11 C13 . 1.390(5) ?
C11 C12 . 1.516(5) ?
C13 C14 . 1.396(5) ?
C14 C15 . 1.519(5) ?
C16 C17 . 1.323(7) ?
C16 N1 . 1.396(3) ?
C16 N1 2_556 1.396(3) ?
C17 N2 2_556 1.397(4) ?
C17 N2 . 1.397(4) ?
C18 C25 . 1.397(5) ?
C18 C19 . 1.405(5) ?
C18 N2 . 1.437(5) ?
C19 C21 . 1.396(5) ?
C19 C20 . 1.508(5) ?
C21 C22 . 1.382(5) ?
C22 C24 . 1.391(5) ?
C22 C23 . 1.527(5) ?
C24 C25 . 1.389(5) ?
C25 C26 . 1.512(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 B1 N2 . . 105.8(4) ?
N1 B1 C1 . . 127.1(4) ?
N2 B1 C1 . . 127.1(4) ?
C2 C1 C6 . . 115.4(4) ?
C2 C1 B1 . . 121.7(4) ?
C6 C1 B1 . . 122.9(4) ?
C3 C2 C1 . . 122.5(4) ?
C4 C3 C2 . . 120.4(4) ?
C3 C4 C5 . . 119.5(4) ?
C4 C5 C6 . . 120.0(4) ?
C5 C6 C1 . . 122.2(4) ?
C14 C7 C8 . . 120.8(3) ?
C14 C7 N1 . . 120.7(3) ?
C8 C7 N1 . . 118.5(3) ?
C10 C8 C7 . . 118.5(4) ?
C10 C8 C9 . . 119.9(3) ?
C7 C8 C9 . . 121.6(3) ?
C11 C10 C8 . . 121.9(4) ?
C10 C11 C13 . . 118.1(3) ?
C10 C11 C12 . . 121.9(4) ?
C13 C11 C12 . . 120.0(4) ?
C11 C13 C14 . . 121.9(4) ?
C7 C14 C13 . . 118.7(4) ?
C7 C14 C15 . . 121.7(3) ?
C13 C14 C15 . . 119.6(3) ?
C17 C16 N1 . . 110.6(2) ?
C17 C16 N1 . 2_556 110.6(2) ?
N1 C16 N1 . 2_556 138.8(5) ?
C16 C17 N2 . 2_556 111.6(3) ?
C16 C17 N2 . . 111.6(3) ?
N2 C17 N2 2_556 . 136.7(5) ?
C25 C18 C19 . . 120.9(3) ?
C25 C18 N2 . . 120.7(3) ?
C19 C18 N2 . . 118.4(3) ?
C21 C19 C18 . . 118.5(3) ?
C21 C19 C20 . . 120.7(3) ?
C18 C19 C20 . . 120.7(3) ?
C22 C21 C19 . . 121.6(3) ?
C21 C22 C24 . . 118.3(4) ?
C21 C22 C23 . . 121.1(4) ?
C24 C22 C23 . . 120.5(4) ?
C25 C24 C22 . . 122.3(4) ?
C24 C25 C18 . . 118.1(3) ?
C24 C25 C26 . . 120.1(3) ?
C18 C25 C26 . . 121.8(3) ?
C16 N1 C7 . . 122.2(3) ?
C16 N1 B1 . . 106.3(3) ?
C7 N1 B1 . . 130.7(3) ?
C17 N2 C18 . . 122.7(3) ?
C17 N2 B1 . . 105.7(3) ?
C18 N2 B1 . . 129.5(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_rei604s
_database_code_depnum_ccdc_archive 'CCDC 1548466'
_audit_update_record             
;
2017-05-08 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C81 H62 B3 F20 N4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1503.77

_chemical_melting_point          ?

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

_cell_length_a                   17.0654(2)
_cell_length_b                   18.7504(2)
_cell_length_c                   22.9274(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.0523(5)
_cell_angle_gamma                90
_cell_volume                     7280.88(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    401
_cell_measurement_theta_min      3.0237
_cell_measurement_theta_max      34.6654
_cell_measurement_temperature    143.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3084

_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.83

_exptl_special_details           
;
;

_diffrn_ambient_temperature      143.(2)

_diffrn_source                   'Incoatec Microfocus Source'
_diffrn_source_type              'Bruker Kappa Duo APEX2'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            74879
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_full        66.59
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
;

_reflns_number_total             12735
_reflns_number_gt                11369
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1656
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_number_reflns         12735
_refine_ls_number_parameters     986
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1103P)²+2.2232P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XS, VERSION 2013/1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2016)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.49659(12) 0.15707(11) 0.30219(9) 0.0262(4) Uani d . . . 1 . .
B B2 0.49353(12) 0.34728(11) 0.19717(9) 0.0244(4) Uani d . . . 1 . .
B B3 0.25581(11) 0.40420(10) 0.49978(8) 0.0203(4) Uani d . . . 1 . .
C C1 0.45422(12) 0.24832(11) 0.24243(10) 0.0366(5) Uani d . . . 1 . .
C C2 0.53487(11) 0.26016(11) 0.26235(9) 0.0327(4) Uani d . . . 1 . .
C C3 0.49797(11) 0.08780(10) 0.33879(9) 0.0289(4) Uani d . . . 1 . .
C C4 0.45826(13) 0.02670(11) 0.31570(11) 0.0408(5) Uani d . . . 1 . .
H H4 0.4297 0.028 0.2774 0.049 Uiso calc U . R 1 . .
C C5 0.46037(16) -0.03558(13) 0.34836(14) 0.0539(6) Uani d . . . 1 . .
H H5 0.4351 -0.0773 0.3318 0.065 Uiso calc U . R 1 . .
C C6 0.49884(15) -0.03722(14) 0.40466(14) 0.0551(7) Uani d . . . 1 . .
H H6 0.499 -0.0798 0.4271 0.066 Uiso calc U . R 1 . .
C C7 0.53739(13) 0.02277(13) 0.42884(11) 0.0458(6) Uani d . . . 1 . .
H H7 0.5634 0.0217 0.4679 0.055 Uiso calc U . R 1 . .
C C8 0.53765(12) 0.08460(12) 0.39534(10) 0.0357(4) Uani d . . . 1 . .
H H8 0.5655 0.1254 0.4114 0.043 Uiso calc U . R 1 . .
C C9 0.34822(10) 0.16146(9) 0.25942(8) 0.0226(3) Uani d . . . 1 . .
C C10 0.30437(11) 0.17420(9) 0.30590(8) 0.0253(4) Uani d . . . 1 . .
C C11 0.33986(12) 0.20956(11) 0.36205(8) 0.0342(4) Uani d . . . 1 . .
H H11A 0.2976 0.2237 0.385 0.051 Uiso calc U . R 1 . .
H H11B 0.3696 0.2519 0.3527 0.051 Uiso calc U . R 1 . .
H H11C 0.3754 0.1761 0.385 0.051 Uiso calc U . R 1 . .
C C12 0.22611(12) 0.15196(11) 0.29936(9) 0.0329(4) Uani d . . . 1 . .
H H12 0.1954 0.16 0.3306 0.039 Uiso calc U . R 1 . .
C C13 0.19133(12) 0.11835(11) 0.24866(10) 0.0355(4) Uani d . . . 1 . .
C C14 0.10486(14) 0.09844(17) 0.24222(13) 0.0587(7) Uani d . . . 1 . .
H H14A 0.0774 0.1216 0.2072 0.088 Uiso calc U . R 1 . .
H H14B 0.0816 0.1143 0.277 0.088 Uiso calc U . R 1 . .
H H14C 0.0995 0.0466 0.2383 0.088 Uiso calc U . R 1 . .
C C15 0.23805(12) 0.10412(11) 0.20460(9) 0.0342(4) Uani d . . . 1 . .
H H15 0.2154 0.0798 0.1703 0.041 Uiso calc U . R 1 . .
C C16 0.31713(11) 0.12425(10) 0.20907(8) 0.0265(4) Uani d . . . 1 . .
C C17 0.36722(13) 0.10394(11) 0.16244(9) 0.0355(4) Uani d . . . 1 . .
H H17A 0.3917 0.0574 0.1719 0.053 Uiso calc U . R 1 . .
H H17B 0.4085 0.1399 0.1605 0.053 Uiso calc U . R 1 . .
H H17C 0.3342 0.1012 0.1244 0.053 Uiso calc U . R 1 . .
C C18 0.64387(10) 0.20086(9) 0.32576(8) 0.0239(4) Uani d . . . 1 . .
C C19 0.69238(12) 0.14742(10) 0.30788(8) 0.0297(4) Uani d . . . 1 . .
C C20 0.66300(15) 0.09018(12) 0.26468(11) 0.0439(5) Uani d . . . 1 . .
H H20A 0.6489 0.0477 0.286 0.066 Uiso calc U . R 1 . .
H H20B 0.7045 0.0781 0.2404 0.066 Uiso calc U . R 1 . .
H H20C 0.6164 0.1075 0.2394 0.066 Uiso calc U . R 1 . .
C C21 0.77134(12) 0.14759(11) 0.33286(10) 0.0381(5) Uani d . . . 1 . .
H H21 0.806 0.1123 0.3208 0.046 Uiso calc U . R 1 . .
C C22 0.80097(12) 0.19736(12) 0.37458(10) 0.0393(5) Uani d . . . 1 . .
C C23 0.88687(15) 0.19618(17) 0.40027(15) 0.0658(8) Uani d . . . 1 . .
H H23A 0.906 0.2452 0.4066 0.099 Uiso calc U . R 1 . .
H H23B 0.918 0.1719 0.373 0.099 Uiso calc U . R 1 . .
H H23C 0.8924 0.1707 0.4379 0.099 Uiso calc U . R 1 . .
C C24 0.74982(12) 0.24722(11) 0.39292(9) 0.0352(4) Uani d . . . 1 . .
H H24 0.7693 0.2809 0.4221 0.042 Uiso calc U . R 1 . .
C C25 0.67050(11) 0.24976(10) 0.36996(8) 0.0279(4) Uani d . . . 1 . .
C C26 0.61607(14) 0.30196(12) 0.39387(10) 0.0392(5) Uani d . . . 1 . .
H H26A 0.5798 0.2763 0.4165 0.059 Uiso calc U . R 1 . .
H H26B 0.5857 0.3275 0.3613 0.059 Uiso calc U . R 1 . .
H H26C 0.6471 0.3362 0.4195 0.059 Uiso calc U . R 1 . .
C C27 0.49260(11) 0.41166(10) 0.15542(8) 0.0271(4) Uani d . . . 1 . .
C C28 0.55985(12) 0.43224(12) 0.13070(10) 0.0390(5) Uani d . . . 1 . .
H H28 0.6081 0.4075 0.1414 0.047 Uiso calc U . R 1 . .
C C29 0.55758(14) 0.48804(14) 0.09087(12) 0.0504(6) Uani d . . . 1 . .
H H29 0.6039 0.5007 0.0741 0.061 Uiso calc U . R 1 . .
C C30 0.48822(14) 0.52527(12) 0.07548(11) 0.0463(6) Uani d . . . 1 . .
H H30 0.487 0.564 0.0486 0.056 Uiso calc U . R 1 . .
C C31 0.42102(14) 0.50620(12) 0.09908(11) 0.0454(5) Uani d . . . 1 . .
H H31 0.3732 0.5314 0.0881 0.055 Uiso calc U . R 1 . .
C C32 0.42292(12) 0.45021(11) 0.13891(10) 0.0359(5) Uani d . . . 1 . .
H H32 0.3762 0.4378 0.1553 0.043 Uiso calc U . R 1 . .
C C33 0.35185(10) 0.29432(9) 0.16663(8) 0.0234(4) Uani d . . . 1 . .
C C34 0.28215(11) 0.31149(10) 0.18936(8) 0.0276(4) Uani d . . . 1 . .
C C35 0.28158(13) 0.34620(12) 0.24828(9) 0.0373(5) Uani d . . . 1 . .
H H35A 0.333 0.3684 0.2603 0.056 Uiso calc U . R 1 . .
H H35B 0.2712 0.3101 0.2773 0.056 Uiso calc U . R 1 . .
H H35C 0.2402 0.3827 0.2457 0.056 Uiso calc U . R 1 . .
C C36 0.21113(12) 0.29686(12) 0.15427(11) 0.0413(5) Uani d . . . 1 . .
H H36 0.1628 0.3073 0.1691 0.05 Uiso calc U . R 1 . .
C C37 0.20902(15) 0.26786(15) 0.09900(12) 0.0521(6) Uani d . . . 1 . .
C C38 0.1315(2) 0.2511(3) 0.06274(19) 0.0984(14) Uani d . . . 1 . .
H H38A 0.0913 0.242 0.0888 0.148 Uiso calc U . R 1 . .
H H38B 0.1376 0.2088 0.0387 0.148 Uiso calc U . R 1 . .
H H38C 0.1153 0.2917 0.0371 0.148 Uiso calc U . R 1 . .
C C39 0.28001(15) 0.25573(13) 0.07681(10) 0.0470(6) Uani d . . . 1 . .
H H39 0.2789 0.2378 0.038 0.056 Uiso calc U . R 1 . .
C C40 0.35262(12) 0.26895(11) 0.10956(8) 0.0322(4) Uani d . . . 1 . .
C C41 0.42843(15) 0.25600(13) 0.08367(10) 0.0456(5) Uani d . . . 1 . .
H H41A 0.4497 0.3016 0.0718 0.068 Uiso calc U . R 1 . .
H H41B 0.418 0.2248 0.0493 0.068 Uiso calc U . R 1 . .
H H41C 0.4669 0.2332 0.1131 0.068 Uiso calc U . R 1 . .
C C42 0.64244(10) 0.34269(9) 0.24533(7) 0.0220(3) Uani d . . . 1 . .
C C43 0.69907(11) 0.30254(10) 0.22084(8) 0.0259(4) Uani d . . . 1 . .
C C44 0.67671(13) 0.24315(11) 0.17790(10) 0.0383(5) Uani d . . . 1 . .
H H44A 0.6667 0.2628 0.1381 0.057 Uiso calc U . R 1 . .
H H44B 0.6289 0.2195 0.1879 0.057 Uiso calc U . R 1 . .
H H44C 0.7199 0.2085 0.1798 0.057 Uiso calc U . R 1 . .
C C45 0.77768(11) 0.32202(10) 0.23456(8) 0.0293(4) Uani d . . . 1 . .
H H45 0.8172 0.2947 0.219 0.035 Uiso calc U . R 1 . .
C C46 0.80045(11) 0.38008(10) 0.27025(8) 0.0286(4) Uani d . . . 1 . .
C C47 0.88680(12) 0.39782(14) 0.28571(12) 0.0473(6) Uani d . . . 1 . .
H H47A 0.892 0.4456 0.3031 0.071 Uiso calc U . R 1 . .
H H47B 0.9131 0.3966 0.2501 0.071 Uiso calc U . R 1 . .
H H47C 0.9114 0.3628 0.314 0.071 Uiso calc U . R 1 . .
C C48 0.74198(11) 0.42126(10) 0.29046(8) 0.0273(4) Uani d . . . 1 . .
H H48 0.7568 0.4623 0.3135 0.033 Uiso calc U . R 1 . .
C C49 0.66200(10) 0.40434(9) 0.27801(7) 0.0230(4) Uani d . . . 1 . .
C C50 0.60056(11) 0.45348(11) 0.29780(9) 0.0318(4) Uani d . . . 1 . .
H H50A 0.62 0.4733 0.3364 0.048 Uiso calc U . R 1 . .
H H50B 0.5518 0.4267 0.3005 0.048 Uiso calc U . R 1 . .
H H50C 0.5899 0.4923 0.2694 0.048 Uiso calc U . R 1 . .
C C51 0.32346(10) 0.44968(9) 0.46981(7) 0.0205(3) Uani d . . . 1 . .
C C52 0.35072(10) 0.43484(9) 0.41660(8) 0.0234(4) Uani d . . . 1 . .
C C53 0.40918(11) 0.47282(10) 0.39379(8) 0.0279(4) Uani d . . . 1 . .
C C54 0.44474(10) 0.52959(10) 0.42464(9) 0.0284(4) Uani d . . . 1 . .
C C55 0.42153(10) 0.54594(9) 0.47869(8) 0.0262(4) Uani d . . . 1 . .
C C56 0.36376(10) 0.50573(9) 0.50005(7) 0.0223(3) Uani d . . . 1 . .
C C57 0.30961(10) 0.35859(9) 0.55201(8) 0.0220(3) Uani d . . . 1 . .
C C58 0.31827(10) 0.37191(9) 0.61172(8) 0.0241(4) Uani d . . . 1 . .
C C59 0.36927(11) 0.33496(11) 0.65298(8) 0.0303(4) Uani d . . . 1 . .
C C60 0.41444(11) 0.28042(11) 0.63442(10) 0.0351(5) Uani d . . . 1 . .
C C61 0.40830(11) 0.26477(10) 0.57574(10) 0.0330(4) Uani d . . . 1 . .
C C62 0.35833(11) 0.30432(10) 0.53642(8) 0.0268(4) Uani d . . . 1 . .
C C63 0.18779(10) 0.45505(9) 0.52470(7) 0.0215(3) Uani d . . . 1 . .
C C64 0.17163(11) 0.52635(9) 0.51280(7) 0.0242(4) Uani d . . . 1 . .
C C65 0.10939(12) 0.56301(10) 0.53224(8) 0.0310(4) Uani d . . . 1 . .
C C66 0.05788(11) 0.52820(12) 0.56399(9) 0.0345(5) Uani d . . . 1 . .
C C67 0.07018(11) 0.45722(12) 0.57655(9) 0.0331(4) Uani d . . . 1 . .
C C68 0.13311(11) 0.42291(10) 0.55671(8) 0.0260(4) Uani d . . . 1 . .
C C69 0.20054(10) 0.35348(9) 0.45183(8) 0.0236(4) Uani d . . . 1 . .
C C70 0.16533(10) 0.38365(10) 0.39978(8) 0.0269(4) Uani d . . . 1 . .
C C71 0.11543(11) 0.34838(12) 0.35754(9) 0.0353(5) Uani d . . . 1 . .
C C72 0.09543(11) 0.27877(13) 0.36714(10) 0.0404(5) Uani d . . . 1 . .
C C73 0.12673(12) 0.24641(11) 0.41833(11) 0.0390(5) Uani d . . . 1 . .
C C74 0.17807(11) 0.28323(10) 0.45932(9) 0.0285(4) Uani d . . . 1 . .
C C75 0.72095(13) 0.95098(13) 0.45994(11) 0.0441(5) Uani d . . . 1 . .
C C76 0.70060(14) 0.92424(13) 0.51175(11) 0.0439(5) Uani d . . . 1 . .
H H76 0.6891 0.8749 0.5146 0.053 Uiso calc U . R 1 . .
C C77 0.69645(15) 0.96810(14) 0.56022(11) 0.0493(6) Uani d . . . 1 . .
H H77 0.6815 0.9489 0.5956 0.059 Uiso calc U . R 1 . .
C C78 0.71424(16) 1.03995(15) 0.55650(13) 0.0569(7) Uani d . . . 1 . .
H H78 0.7121 1.0702 0.5895 0.068 Uiso calc U . R 1 . .
C C79 0.73485(15) 1.06708(14) 0.50499(13) 0.0560(7) Uani d . . . 1 . .
H H79 0.7469 1.1163 0.5023 0.067 Uiso calc U . R 1 . .
C C80 0.73820(14) 1.02323(14) 0.45680(13) 0.0504(6) Uani d . . . 1 . .
H H80 0.7524 1.0427 0.4213 0.061 Uiso calc U . R 1 . .
C C81 0.7207(2) 0.90376(18) 0.40675(14) 0.0675(8) Uani d . . . 1 . .
H H81A 0.7481 0.859 0.4182 0.101 Uiso calc U . R 1 . .
H H81B 0.7478 0.9281 0.3771 0.101 Uiso calc U . R 1 . .
H H81C 0.6661 0.8935 0.3904 0.101 Uiso calc U . R 1 . .
F F1 0.32103(6) 0.38001(6) 0.38257(5) 0.0302(2) Uani d . . . 1 . .
F F2 0.43203(7) 0.45387(7) 0.34193(5) 0.0412(3) Uani d . . . 1 . .
F F3 0.50158(7) 0.56734(7) 0.40344(6) 0.0423(3) Uani d . . . 1 . .
F F4 0.45660(7) 0.60026(6) 0.51023(5) 0.0358(3) Uani d . . . 1 . .
F F5 0.34590(6) 0.52336(5) 0.55398(4) 0.0286(2) Uani d . . . 1 . .
F F6 0.27524(7) 0.42336(6) 0.63450(4) 0.0302(2) Uani d . . . 1 . .
F F7 0.37403(8) 0.35141(7) 0.71012(5) 0.0440(3) Uani d . . . 1 . .
F F8 0.46305(8) 0.24295(8) 0.67383(6) 0.0521(4) Uani d . . . 1 . .
F F9 0.45039(8) 0.21072(7) 0.55643(7) 0.0486(3) Uani d . . . 1 . .
F F10 0.35777(7) 0.28701(6) 0.47922(5) 0.0346(3) Uani d . . . 1 . .
F F11 0.21702(7) 0.56573(5) 0.48074(5) 0.0314(2) Uani d . . . 1 . .
F F12 0.09852(8) 0.63272(7) 0.51997(6) 0.0476(3) Uani d . . . 1 . .
F F13 -0.00343(8) 0.56308(8) 0.58233(7) 0.0530(4) Uani d . . . 1 . .
F F14 0.02101(8) 0.42186(8) 0.60792(7) 0.0523(4) Uani d . . . 1 . .
F F15 0.14074(7) 0.35300(6) 0.57036(5) 0.0343(3) Uani d . . . 1 . .
F F16 0.18021(7) 0.45240(6) 0.38810(5) 0.0330(3) Uani d . . . 1 . .
F F17 0.08559(8) 0.38165(8) 0.30751(6) 0.0494(3) Uani d . . . 1 . .
F F18 0.04653(8) 0.24335(9) 0.32685(7) 0.0614(4) Uani d . . . 1 . .
F F19 0.10730(8) 0.17834(7) 0.42867(8) 0.0572(4) Uani d . . . 1 . .
F F20 0.20570(7) 0.24619(6) 0.50793(6) 0.0379(3) Uani d . . . 1 . .
N N1 0.42912(9) 0.18652(8) 0.26468(6) 0.0237(3) Uani d . . . 1 . .
N N2 0.56294(9) 0.20666(8) 0.29891(7) 0.0258(3) Uani d . . . 1 . .
N N3 0.42667(8) 0.30020(8) 0.20341(6) 0.0231(3) Uani d . . . 1 . .
N N4 0.56107(9) 0.31872(8) 0.23631(7) 0.0246(3) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 N1 . 1.458(3) ?
B1 N2 . 1.474(3) ?
B1 C3 . 1.545(3) ?
B2 N3 . 1.464(2) ?
B2 N4 . 1.472(2) ?
B2 C27 . 1.539(3) ?
B3 C51 . 1.651(2) ?
B3 C57 . 1.655(2) ?
B3 C63 . 1.657(2) ?
B3 C69 . 1.658(2) ?
C1 N1 . 1.356(3) ?
C1 N3 . 1.365(2) ?
C1 C2 . 1.414(3) ?
C2 N4 . 1.352(2) ?
C2 N2 . 1.356(2) ?
C3 C8 . 1.388(3) ?
C3 C4 . 1.401(3) ?
C4 C5 . 1.385(3) ?
C5 C6 . 1.375(4) ?
C6 C7 . 1.384(4) ?
C7 C8 . 1.391(3) ?
C9 C10 . 1.396(3) ?
C9 C16 . 1.397(2) ?
C9 N1 . 1.449(2) ?
C10 C12 . 1.390(3) ?
C10 C11 . 1.507(2) ?
C12 C13 . 1.390(3) ?
C13 C15 . 1.387(3) ?
C13 C14 . 1.512(3) ?
C15 C16 . 1.393(3) ?
C16 C17 . 1.498(3) ?
C18 C19 . 1.393(3) ?
C18 C25 . 1.400(3) ?
C18 N2 . 1.446(2) ?
C19 C21 . 1.398(3) ?
C19 C20 . 1.504(3) ?
C21 C22 . 1.387(3) ?
C22 C24 . 1.379(3) ?
C22 C23 . 1.511(3) ?
C24 C25 . 1.392(3) ?
C25 C26 . 1.499(3) ?
C27 C28 . 1.395(3) ?
C27 C32 . 1.403(3) ?
C28 C29 . 1.386(3) ?
C29 C30 . 1.382(3) ?
C30 C31 . 1.374(3) ?
C31 C32 . 1.389(3) ?
C33 C34 . 1.394(3) ?
C33 C40 . 1.394(3) ?
C33 N3 . 1.445(2) ?
C34 C36 . 1.397(3) ?
C34 C35 . 1.501(3) ?
C36 C37 . 1.375(4) ?
C37 C39 . 1.389(4) ?
C37 C38 . 1.506(3) ?
C39 C40 . 1.390(3) ?
C40 C41 . 1.508(3) ?
C42 C49 . 1.396(2) ?
C42 C43 . 1.396(3) ?
C42 N4 . 1.450(2) ?
C43 C45 . 1.389(3) ?
C43 C44 . 1.504(3) ?
C45 C46 . 1.388(3) ?
C46 C48 . 1.386(3) ?
C46 C47 . 1.510(3) ?
C48 C49 . 1.396(3) ?
C49 C50 . 1.507(2) ?
C51 C52 . 1.386(2) ?
C51 C56 . 1.393(2) ?
C52 F1 . 1.351(2) ?
C52 C53 . 1.380(3) ?
C53 F2 . 1.344(2) ?
C53 C54 . 1.377(3) ?
C54 F3 . 1.339(2) ?
C54 C55 . 1.381(3) ?
C55 F4 . 1.346(2) ?
C55 C56 . 1.378(3) ?
C56 F5 . 1.350(2) ?
C57 C58 . 1.382(3) ?
C57 C62 . 1.388(3) ?
C58 F6 . 1.355(2) ?
C58 C59 . 1.389(3) ?
C59 F7 . 1.339(2) ?
C59 C60 . 1.379(3) ?
C60 F8 . 1.347(2) ?
C60 C61 . 1.368(3) ?
C61 F9 . 1.348(2) ?
C61 C62 . 1.379(3) ?
C62 F10 . 1.350(2) ?
C63 C64 . 1.385(3) ?
C63 C68 . 1.393(2) ?
C64 F11 . 1.351(2) ?
C64 C65 . 1.384(3) ?
C65 F12 . 1.345(2) ?
C65 C66 . 1.373(3) ?
C66 F13 . 1.344(2) ?
C66 C67 . 1.372(3) ?
C67 F14 . 1.345(2) ?
C67 C68 . 1.376(3) ?
C68 F15 . 1.350(2) ?
C69 C74 . 1.389(3) ?
C69 C70 . 1.389(3) ?
C70 F16 . 1.347(2) ?
C70 C71 . 1.378(3) ?
C71 F17 . 1.349(3) ?
C71 C72 . 1.374(3) ?
C72 F18 . 1.342(2) ?
C72 C73 . 1.370(4) ?
C73 F19 . 1.347(3) ?
C73 C74 . 1.387(3) ?
C74 F20 . 1.348(2) ?
C75 C76 . 1.373(3) ?
C75 C80 . 1.390(4) ?
C75 C81 . 1.507(4) ?
C76 C77 . 1.391(4) ?
C77 C78 . 1.386(4) ?
C78 C79 . 1.371(4) ?
C79 C80 . 1.384(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 B1 N2 . . 106.66(16) ?
N1 B1 C3 . . 126.64(17) ?
N2 B1 C3 . . 126.69(17) ?
N3 B2 N4 . . 106.40(15) ?
N3 B2 C27 . . 125.82(16) ?
N4 B2 C27 . . 127.73(17) ?
C51 B3 C57 . . 102.34(13) ?
C51 B3 C63 . . 113.67(14) ?
C57 B3 C63 . . 113.44(13) ?
C51 B3 C69 . . 112.97(13) ?
C57 B3 C69 . . 113.79(14) ?
C63 B3 C69 . . 101.14(13) ?
N1 C1 N3 . . 139.10(18) ?
N1 C1 C2 . . 110.65(17) ?
N3 C1 C2 . . 110.06(17) ?
N4 C2 N2 . . 139.71(17) ?
N4 C2 C1 . . 110.29(17) ?
N2 C2 C1 . . 109.84(17) ?
C8 C3 C4 . . 118.37(19) ?
C8 C3 B1 . . 121.11(18) ?
C4 C3 B1 . . 120.51(18) ?
C5 C4 C3 . . 120.4(2) ?
C6 C5 C4 . . 120.3(2) ?
C5 C6 C7 . . 120.4(2) ?
C6 C7 C8 . . 119.3(2) ?
C3 C8 C7 . . 121.2(2) ?
C10 C9 C16 . . 122.12(16) ?
C10 C9 N1 . . 118.38(15) ?
C16 C9 N1 . . 119.48(16) ?
C12 C10 C9 . . 117.67(16) ?
C12 C10 C11 . . 120.28(17) ?
C9 C10 C11 . . 122.04(17) ?
C10 C12 C13 . . 122.17(18) ?
C15 C13 C12 . . 118.14(18) ?
C15 C13 C14 . . 121.51(19) ?
C12 C13 C14 . . 120.3(2) ?
C13 C15 C16 . . 122.18(17) ?
C15 C16 C9 . . 117.54(17) ?
C15 C16 C17 . . 120.75(16) ?
C9 C16 C17 . . 121.66(16) ?
C19 C18 C25 . . 122.15(17) ?
C19 C18 N2 . . 120.00(16) ?
C25 C18 N2 . . 117.84(16) ?
C18 C19 C21 . . 117.09(18) ?
C18 C19 C20 . . 123.02(18) ?
C21 C19 C20 . . 119.88(19) ?
C22 C21 C19 . . 122.40(19) ?
C24 C22 C21 . . 118.40(18) ?
C24 C22 C23 . . 120.7(2) ?
C21 C22 C23 . . 120.9(2) ?
C22 C24 C25 . . 122.03(19) ?
C24 C25 C18 . . 117.74(18) ?
C24 C25 C26 . . 120.11(18) ?
C18 C25 C26 . . 122.12(17) ?
C28 C27 C32 . . 117.38(18) ?
C28 C27 B2 . . 121.55(17) ?
C32 C27 B2 . . 121.02(17) ?
C29 C28 C27 . . 121.2(2) ?
C30 C29 C28 . . 120.2(2) ?
C31 C30 C29 . . 119.9(2) ?
C30 C31 C32 . . 120.2(2) ?
C31 C32 C27 . . 121.1(2) ?
C34 C33 C40 . . 122.45(17) ?
C34 C33 N3 . . 119.84(16) ?
C40 C33 N3 . . 117.67(16) ?
C33 C34 C36 . . 117.34(18) ?
C33 C34 C35 . . 122.47(17) ?
C36 C34 C35 . . 120.16(18) ?
C37 C36 C34 . . 122.1(2) ?
C36 C37 C39 . . 118.5(2) ?
C36 C37 C38 . . 120.8(3) ?
C39 C37 C38 . . 120.7(3) ?
C37 C39 C40 . . 122.2(2) ?
C39 C40 C33 . . 117.2(2) ?
C39 C40 C41 . . 120.64(19) ?
C33 C40 C41 . . 122.13(18) ?
C49 C42 C43 . . 122.07(16) ?
C49 C42 N4 . . 119.67(15) ?
C43 C42 N4 . . 118.27(15) ?
C45 C43 C42 . . 117.66(16) ?
C45 C43 C44 . . 120.21(17) ?
C42 C43 C44 . . 122.00(17) ?
C46 C45 C43 . . 122.17(17) ?
C48 C46 C45 . . 118.24(16) ?
C48 C46 C47 . . 121.39(18) ?
C45 C46 C47 . . 120.37(18) ?
C46 C48 C49 . . 122.07(17) ?
C42 C49 C48 . . 117.47(16) ?
C42 C49 C50 . . 122.60(16) ?
C48 C49 C50 . . 119.89(16) ?
C52 C51 C56 . . 113.01(15) ?
C52 C51 B3 . . 126.14(15) ?
C56 C51 B3 . . 120.67(15) ?
F1 C52 C53 . . 114.27(15) ?
F1 C52 C51 . . 121.23(15) ?
C53 C52 C51 . . 124.50(17) ?
F2 C53 C54 . . 120.10(16) ?
F2 C53 C52 . . 120.05(17) ?
C54 C53 C52 . . 119.85(17) ?
F3 C54 C53 . . 121.02(17) ?
F3 C54 C55 . . 120.57(17) ?
C53 C54 C55 . . 118.40(16) ?
F4 C55 C56 . . 120.89(17) ?
F4 C55 C54 . . 119.49(16) ?
C56 C55 C54 . . 119.61(17) ?
F5 C56 C55 . . 116.32(15) ?
F5 C56 C51 . . 119.15(15) ?
C55 C56 C51 . . 124.53(16) ?
C58 C57 C62 . . 113.14(16) ?
C58 C57 B3 . . 127.30(15) ?
C62 C57 B3 . . 119.28(15) ?
F6 C58 C57 . . 120.89(15) ?
F6 C58 C59 . . 114.61(16) ?
C57 C58 C59 . . 124.50(17) ?
F7 C59 C60 . . 120.26(17) ?
F7 C59 C58 . . 120.60(18) ?
C60 C59 C58 . . 119.13(18) ?
F8 C60 C61 . . 120.9(2) ?
F8 C60 C59 . . 120.1(2) ?
C61 C60 C59 . . 118.97(17) ?
F9 C61 C60 . . 120.31(18) ?
F9 C61 C62 . . 120.08(19) ?
C60 C61 C62 . . 119.61(18) ?
F10 C62 C61 . . 115.85(17) ?
F10 C62 C57 . . 119.56(16) ?
C61 C62 C57 . . 124.59(18) ?
C64 C63 C68 . . 113.03(16) ?
C64 C63 B3 . . 128.19(15) ?
C68 C63 B3 . . 118.40(15) ?
F11 C64 C65 . . 114.70(16) ?
F11 C64 C63 . . 121.39(15) ?
C65 C64 C63 . . 123.91(17) ?
F12 C65 C66 . . 119.47(17) ?
F12 C65 C64 . . 120.45(18) ?
C66 C65 C64 . . 120.08(18) ?
F13 C66 C67 . . 120.74(19) ?
F13 C66 C65 . . 120.53(19) ?
C67 C66 C65 . . 118.73(17) ?
F14 C67 C66 . . 120.05(18) ?
F14 C67 C68 . . 120.64(19) ?
C66 C67 C68 . . 119.31(18) ?
F15 C68 C67 . . 115.72(16) ?
F15 C68 C63 . . 119.37(16) ?
C67 C68 C63 . . 124.91(18) ?
C74 C69 C70 . . 113.31(16) ?
C74 C69 B3 . . 127.27(16) ?
C70 C69 B3 . . 119.15(16) ?
F16 C70 C71 . . 115.79(17) ?
F16 C70 C69 . . 119.22(16) ?
C71 C70 C69 . . 124.98(19) ?
F17 C71 C72 . . 120.02(18) ?
F17 C71 C70 . . 120.8(2) ?
C72 C71 C70 . . 119.2(2) ?
F18 C72 C73 . . 121.0(2) ?
F18 C72 C71 . . 120.4(2) ?
C73 C72 C71 . . 118.66(18) ?
F19 C73 C72 . . 119.46(19) ?
F19 C73 C74 . . 120.1(2) ?
C72 C73 C74 . . 120.5(2) ?
F20 C74 C73 . . 115.55(18) ?
F20 C74 C69 . . 121.13(16) ?
C73 C74 C69 . . 123.32(19) ?
C76 C75 C80 . . 118.6(2) ?
C76 C75 C81 . . 120.7(2) ?
C80 C75 C81 . . 120.7(2) ?
C75 C76 C77 . . 121.2(2) ?
C78 C77 C76 . . 119.5(2) ?
C79 C78 C77 . . 119.7(3) ?
C78 C79 C80 . . 120.5(2) ?
C79 C80 C75 . . 120.5(2) ?
C1 N1 C9 . . 125.96(15) ?
C1 N1 B1 . . 106.40(15) ?
C9 N1 B1 . . 126.96(15) ?
C2 N2 C18 . . 124.42(15) ?
C2 N2 B1 . . 106.43(15) ?
C18 N2 B1 . . 129.08(15) ?
C1 N3 C33 . . 122.44(15) ?
C1 N3 B2 . . 106.50(15) ?
C33 N3 B2 . . 129.22(15) ?
C2 N4 C42 . . 123.49(15) ?
C2 N4 B2 . . 106.74(15) ?
C42 N4 B2 . . 129.69(15) ?

####################################################################### 
# 
# 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_rei426
_database_code_depnum_ccdc_archive 'CCDC 1548465'
_audit_update_record             
;
2017-05-08 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H59 B2 Cl4 F3 N4 O3 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         1052.52
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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'

_cell_length_a                   21.6523(7)
_cell_length_b                   12.0310(4)
_cell_length_c                   22.3972(7)
_cell_angle_alpha                90
_cell_angle_beta                 117.8819(13)
_cell_angle_gamma                90
_cell_volume                     5157.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.4659
_cell_measurement_theta_max      29.2004
_cell_measurement_temperature    153.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.390
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2200

_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      153.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            62211
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         31.06
_diffrn_reflns_theta_full        31.06
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       32

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             14845
_reflns_number_gt                10645
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1798
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.003
_refine_ls_number_reflns         14845
_refine_ls_number_parameters     791
_refine_ls_number_restraints     765
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0879P)²+5.7077P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.631
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.43(9)

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C51 0.4716(5) 0.3722(9) 0.3000(5) 0.0386(18) Uani d U P D 0.617(4) A 1
F F1 0.4843(6) 0.3441(9) 0.2505(5) 0.069(3) Uani d U P D 0.617(4) A 1
F F2 0.4253(3) 0.2991(6) 0.3003(4) 0.0557(17) Uani d U P D 0.617(4) A 1
F F3 0.4392(6) 0.4722(10) 0.2869(6) 0.051(3) Uani d U P D 0.617(4) A 1
O O1 0.5272(9) 0.4026(15) 0.4288(5) 0.029(3) Uani d U P D 0.617(4) A 1
O O2 0.5912(5) 0.4570(8) 0.3693(5) 0.042(2) Uani d U P D 0.617(4) A 1
O O3 0.5764(7) 0.2610(11) 0.3877(7) 0.060(3) Uani d U P D 0.617(4) A 1
S S1 0.55142(12) 0.3736(2) 0.38005(13) 0.0285(5) Uani d U P D 0.617(4) A 1
C C51A 0.5036(10) 0.4341(11) 0.3104(8) 0.031(3) Uani d U P D 0.243(3) B 2
F F1A 0.5561(9) 0.5051(14) 0.3283(10) 0.042(4) Uani d U P D 0.243(3) B 2
F F2A 0.4894(12) 0.3915(13) 0.2497(9) 0.035(4) Uani d U P D 0.243(3) B 2
F F3A 0.4487(11) 0.4978(17) 0.3036(12) 0.034(4) Uani d U P D 0.243(3) B 2
O O1A 0.538(2) 0.387(4) 0.4347(13) 0.032(6) Uani d U P D 0.243(3) B 2
O O2A 0.4577(8) 0.2645(12) 0.3448(9) 0.040(3) Uani d U P D 0.243(3) B 2
O O3A 0.5793(15) 0.273(2) 0.3706(17) 0.042(5) Uani d U P D 0.243(3) B 2
S S1A 0.5218(3) 0.3259(5) 0.3750(3) 0.0297(12) Uani d U P D 0.243(3) B 2
C C51B 0.5413(10) 0.386(2) 0.3446(11) 0.028(4) Uani d U P D 0.139(4) C 3
F F1B 0.5333(13) 0.380(2) 0.4001(13) 0.033(4) Uani d U P D 0.139(4) C 3
F F2B 0.5736(14) 0.483(2) 0.3482(16) 0.022(5) Uani d U P D 0.139(4) C 3
F F3B 0.5870(13) 0.304(2) 0.3501(16) 0.049(6) Uani d U P D 0.139(4) C 3
O O1B 0.4320(17) 0.272(2) 0.2652(18) 0.050(6) Uani d U P D 0.139(4) C 3
O O2B 0.4222(19) 0.470(3) 0.271(2) 0.035(6) Uani d U P D 0.139(4) C 3
O O3B 0.4829(13) 0.395(2) 0.2140(12) 0.030(5) Uani d U P D 0.139(4) C 3
S S1B 0.4596(6) 0.3777(10) 0.2641(7) 0.036(3) Uani d U P D 0.139(4) C 3
B B1 0.5866(3) 0.3780(4) 0.6165(2) 0.0177(9) Uani d . . . 1.0 . .
B B2 0.4218(3) 0.6133(4) 0.5200(2) 0.0179(9) Uani d . . . 1.0 . .
C C1 0.6485(2) 0.2959(4) 0.6483(2) 0.0183(8) Uani d . . . 1.0 . .
C C2 0.7057(2) 0.3082(4) 0.6355(2) 0.0231(9) Uani d . . . 1.0 . .
H H2 0.7075 0.371 0.6106 0.028 Uiso calc U . R 1.0 . .
C C3 0.7595(3) 0.2315(4) 0.6580(3) 0.0282(10) Uani d . . . 1.0 . .
H H3 0.7974 0.2416 0.6483 0.034 Uiso calc U . R 1.0 . .
C C4 0.7579(3) 0.1402(4) 0.6946(3) 0.0282(10) Uani d . . . 1.0 . .
H H4 0.795 0.0877 0.7106 0.034 Uiso calc U . R 1.0 . .
C C5 0.7019(3) 0.1252(4) 0.7080(2) 0.0288(11) Uani d . . . 1.0 . .
H H5 0.7009 0.0623 0.7332 0.035 Uiso calc U . R 1.0 . .
C C6 0.6479(3) 0.2010(4) 0.6851(2) 0.0226(9) Uani d . . . 1.0 . .
H H6 0.6097 0.1892 0.6942 0.027 Uiso calc U . R 1.0 . .
C C7 0.6547(2) 0.5657(3) 0.6355(2) 0.0178(8) Uani d . . . 1.0 . .
C C8 0.6729(2) 0.5923(4) 0.7022(3) 0.0232(9) Uani d . . . 1.0 . .
C C9 0.6339(3) 0.5446(5) 0.7376(3) 0.0357(12) Uani d . . . 1.0 . .
H H9A 0.6484 0.4674 0.7504 0.054 Uiso calc U . R 1.0 . .
H H9B 0.5835 0.5472 0.707 0.054 Uiso calc U . R 1.0 . .
H H9C 0.6446 0.5885 0.7781 0.054 Uiso calc U . R 1.0 . .
C C10 0.7297(3) 0.6614(4) 0.7375(2) 0.0246(10) Uani d . . . 1.0 . .
H H10 0.7425 0.6799 0.783 0.03 Uiso calc U . R 1.0 . .
C C11 0.7685(2) 0.7042(4) 0.7078(2) 0.0209(9) Uani d . . . 1.0 . .
C C12 0.8272(3) 0.7857(5) 0.7468(3) 0.0312(11) Uani d . . . 1.0 . .
H H12A 0.8695 0.7618 0.7449 0.047 Uiso calc U . R 1.0 . .
H H12B 0.8363 0.7881 0.794 0.047 Uiso calc U . R 1.0 . .
H H12C 0.8136 0.8599 0.7268 0.047 Uiso calc U . R 1.0 . .
C C13 0.7515(2) 0.6712(4) 0.6427(2) 0.0202(9) Uani d . . . 1.0 . .
H H13 0.7796 0.696 0.623 0.024 Uiso calc U . R 1.0 . .
C C14 0.6942(2) 0.6022(4) 0.6050(2) 0.0180(8) Uani d . . . 1.0 . .
C C15 0.6783(3) 0.5681(4) 0.5345(2) 0.0252(10) Uani d . . . 1.0 . .
H H15A 0.652 0.4982 0.5228 0.038 Uiso calc U . R 1.0 . .
H H15B 0.7221 0.5577 0.5323 0.038 Uiso calc U . R 1.0 . .
H H15C 0.6505 0.6261 0.5025 0.038 Uiso calc U . R 1.0 . .
C C16 0.4804(2) 0.2584(4) 0.5991(2) 0.0198(9) Uani d . . . 1.0 . .
C C17 0.4746(2) 0.2450(4) 0.6589(2) 0.0212(9) Uani d . . . 1.0 . .
C C18 0.5027(3) 0.3287(4) 0.7145(2) 0.0286(11) Uani d . . . 1.0 . .
H H18A 0.4845 0.3132 0.7463 0.043 Uiso calc U . R 1.0 . .
H H18B 0.4882 0.4033 0.6955 0.043 Uiso calc U . R 1.0 . .
H H18C 0.5539 0.3246 0.7382 0.043 Uiso calc U . R 1.0 . .
C C19 0.4423(3) 0.1486(4) 0.6654(3) 0.0241(10) Uani d . . . 1.0 . .
H H19 0.4374 0.1385 0.705 0.029 Uiso calc U . R 1.0 . .
C C20 0.4173(2) 0.0675(4) 0.6159(3) 0.0250(10) Uani d . . . 1.0 . .
C C21 0.3827(3) -0.0369(4) 0.6248(3) 0.0357(12) Uani d . . . 1.0 . .
H H21A 0.373 -0.0884 0.5875 0.054 Uiso calc U . R 1.0 . .
H H21B 0.3389 -0.0169 0.6248 0.054 Uiso calc U . R 1.0 . .
H H21C 0.4141 -0.0727 0.6677 0.054 Uiso calc U . R 1.0 . .
C C22 0.4263(3) 0.0823(4) 0.5585(3) 0.0275(10) Uani d . . . 1.0 . .
H H22 0.4105 0.0259 0.5249 0.033 Uiso calc U . R 1.0 . .
C C23 0.4575(2) 0.1765(4) 0.5490(2) 0.0222(9) Uani d . . . 1.0 . .
C C24 0.4657(3) 0.1874(5) 0.4862(3) 0.0327(11) Uani d . . . 1.0 . .
H H24A 0.4228 0.2184 0.4497 0.049 Uiso calc U . R 1.0 . .
H H24B 0.4747 0.114 0.4729 0.049 Uiso calc U . R 1.0 . .
H H24C 0.5051 0.2369 0.4952 0.049 Uiso calc U . R 1.0 . .
C C25 0.4770(2) 0.4385(3) 0.5387(2) 0.0201(7) Uani d . . . 1.0 . .
H H25 0.4682 0.4054 0.4945 0.024 Uiso calc U . R 1.0 . .
C C26 0.5292(2) 0.5299(3) 0.55720(19) 0.0191(7) Uani d . . . 1.0 . .
C C27 0.3497(2) 0.4337(3) 0.4935(2) 0.0177(8) Uani d . . . 1.0 . .
C C28 0.3128(2) 0.3949(4) 0.5271(2) 0.0184(8) Uani d . . . 1.0 . .
C C29 0.3334(3) 0.4245(4) 0.5994(2) 0.0263(10) Uani d . . . 1.0 . .
H H29A 0.2917 0.4458 0.6032 0.039 Uiso calc U . R 1.0 . .
H H29B 0.3664 0.4868 0.6136 0.039 Uiso calc U . R 1.0 . .
H H29C 0.3556 0.3601 0.6284 0.039 Uiso calc U . R 1.0 . .
C C30 0.2553(2) 0.3267(4) 0.4915(2) 0.0196(9) Uani d . . . 1.0 . .
H H30 0.2292 0.3013 0.513 0.024 Uiso calc U . R 1.0 . .
C C31 0.2348(2) 0.2944(4) 0.4252(2) 0.0225(9) Uani d . . . 1.0 . .
C C32 0.1756(3) 0.2153(5) 0.3873(3) 0.0343(12) Uani d . . . 1.0 . .
H H32A 0.1942 0.1405 0.389 0.052 Uiso calc U . R 1.0 . .
H H32B 0.1494 0.2394 0.3402 0.052 Uiso calc U . R 1.0 . .
H H32C 0.1446 0.2145 0.4081 0.052 Uiso calc U . R 1.0 . .
C C33 0.2706(3) 0.3405(4) 0.3923(3) 0.0238(9) Uani d . . . 1.0 . .
H H33 0.2559 0.3225 0.3463 0.029 Uiso calc U . R 1.0 . .
C C34 0.3269(2) 0.4116(4) 0.4256(2) 0.0224(9) Uani d . . . 1.0 . .
C C35 0.3588(3) 0.4637(5) 0.3844(3) 0.0337(12) Uani d . . . 1.0 . .
H H35A 0.3312 0.4424 0.3369 0.051 Uiso calc U . R 1.0 . .
H H35B 0.4069 0.4374 0.4014 0.051 Uiso calc U . R 1.0 . .
H H35C 0.3586 0.5448 0.3884 0.051 Uiso calc U . R 1.0 . .
C C36 0.3639(2) 0.7025(4) 0.4931(2) 0.0186(8) Uani d . . . 1.0 . .
C C37 0.3063(3) 0.6907(4) 0.5060(3) 0.0238(9) Uani d . . . 1.0 . .
H H37 0.3046 0.6294 0.5319 0.029 Uiso calc U . R 1.0 . .
C C38 0.2520(3) 0.7676(4) 0.4812(3) 0.0289(11) Uani d . . . 1.0 . .
H H38 0.2138 0.7587 0.4906 0.035 Uiso calc U . R 1.0 . .
C C39 0.2533(3) 0.8567(4) 0.4431(3) 0.0306(11) Uani d . . . 1.0 . .
H H39 0.2159 0.9087 0.4261 0.037 Uiso calc U . R 1.0 . .
C C40 0.3092(3) 0.8707(4) 0.4295(3) 0.0268(10) Uani d . . . 1.0 . .
H H40 0.3101 0.932 0.4032 0.032 Uiso calc U . R 1.0 . .
C C41 0.3642(2) 0.7941(4) 0.4548(2) 0.0222(9) Uani d . . . 1.0 . .
H H41 0.4026 0.8045 0.4458 0.027 Uiso calc U . R 1.0 . .
C C42 0.5311(2) 0.7342(4) 0.5368(2) 0.0187(8) Uani d . . . 1.0 . .
C C43 0.5512(2) 0.8123(4) 0.5884(2) 0.0215(9) Uani d . . . 1.0 . .
C C44 0.5382(3) 0.7966(5) 0.6482(3) 0.0325(11) Uani d . . . 1.0 . .
H H44A 0.4903 0.7702 0.6327 0.049 Uiso calc U . R 1.0 . .
H H44B 0.5447 0.8675 0.6719 0.049 Uiso calc U . R 1.0 . .
H H44C 0.5712 0.7417 0.679 0.049 Uiso calc U . R 1.0 . .
C C45 0.5826(3) 0.9105(4) 0.5817(3) 0.0255(10) Uani d . . . 1.0 . .
H H45 0.5977 0.9642 0.6168 0.031 Uiso calc U . R 1.0 . .
C C46 0.5923(2) 0.9317(4) 0.5267(3) 0.0239(10) Uani d . . . 1.0 . .
C C47 0.6264(3) 1.0367(4) 0.5200(3) 0.0351(12) Uani d . . . 1.0 . .
H H47A 0.632 1.0888 0.5558 0.053 Uiso calc U . R 1.0 . .
H H47B 0.5971 1.0707 0.4759 0.053 Uiso calc U . R 1.0 . .
H H47C 0.6724 1.0191 0.524 0.053 Uiso calc U . R 1.0 . .
C C48 0.5683(2) 0.8529(4) 0.4742(2) 0.0222(9) Uani d . . . 1.0 . .
H H48 0.573 0.8678 0.4349 0.027 Uiso calc U . R 1.0 . .
C C49 0.5377(2) 0.7536(4) 0.4786(2) 0.0188(8) Uani d . . . 1.0 . .
C C50 0.5070(3) 0.6749(4) 0.4184(2) 0.0253(10) Uani d . . . 1.0 . .
H H50A 0.528 0.6011 0.4324 0.038 Uiso calc U . R 1.0 . .
H H50B 0.5168 0.7034 0.3827 0.038 Uiso calc U . R 1.0 . .
H H50C 0.4563 0.6696 0.4012 0.038 Uiso calc U . R 1.0 . .
C C52 0.3533(4) 0.0594(6) 0.2824(4) 0.0519(17) Uani d . . . 1.0 . .
H H52A 0.3754 0.1197 0.269 0.062 Uiso calc U . R 1.0 . .
H H52B 0.3208 0.0193 0.2409 0.062 Uiso calc U . R 1.0 . .
C C53 0.6495(3) 0.0611(5) 0.3558(3) 0.0389(13) Uani d . . . 1.0 . .
H H53A 0.6285 0.12 0.3714 0.047 Uiso calc U . R 1.0 . .
H H53B 0.6825 0.0182 0.3957 0.047 Uiso calc U . R 1.0 . .
Cl Cl1 0.30666(9) 0.11703(14) 0.31936(8) 0.0507(4) Uani d . . . 1.0 . .
Cl Cl2 0.41904(11) -0.03404(18) 0.33706(11) 0.0662(5) Uani d . . . 1.0 . .
Cl Cl3 0.58286(10) -0.02819(17) 0.29906(11) 0.0633(5) Uani d . . . 1.0 . .
Cl Cl4 0.69495(8) 0.12239(13) 0.31677(8) 0.0445(3) Uani d . . . 1.0 . .
N N1 0.59395(19) 0.4968(3) 0.5986(2) 0.0216(8) Uani d . . . 1.0 . .
N N2 0.51418(19) 0.3580(3) 0.59325(19) 0.0215(8) Uani d . . . 1.0 . .
N N3 0.41372(18) 0.4983(3) 0.53087(19) 0.0196(7) Uani d . . . 1.0 . .
N N4 0.49690(19) 0.6310(3) 0.53948(19) 0.0199(7) Uani d . . . 1.0 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C51 F1 . 1.306(12) ?
C51 F2 . 1.336(11) ?
C51 F3 . 1.354(13) ?
C51 S1 . 1.818(10) ?
O1 S1 . 1.457(11) ?
O2 S1 . 1.415(8) ?
O3 S1 . 1.439(10) ?
C51A F1A . 1.324(19) ?
C51A F2A . 1.347(19) ?
C51A F3A . 1.36(2) ?
C51A S1A . 1.846(15) ?
O1A S1A . 1.42(2) ?
O2A S1A . 1.432(14) ?
O3A S1A . 1.441(18) ?
C51B F1B . 1.34(2) ?
C51B F2B . 1.35(2) ?
C51B F3B . 1.36(2) ?
C51B S1B . 1.85(2) ?
O1B S1B . 1.42(2) ?
O2B S1B . 1.43(2) ?
O3B S1B . 1.44(2) ?
B1 N2 . 1.422(6) ?
B1 N1 . 1.514(6) ?
B1 C1 . 1.546(7) ?
B2 N3 . 1.430(6) ?
B2 N4 . 1.489(6) ?
B2 C36 . 1.542(7) ?
C1 C2 . 1.403(7) ?
C1 C6 . 1.411(6) ?
C2 C3 . 1.383(7) ?
C3 C4 . 1.380(7) ?
C4 C5 . 1.391(8) ?
C5 C6 . 1.380(7) ?
C7 C8 . 1.392(7) ?
C7 C14 . 1.393(6) ?
C7 N1 . 1.444(6) ?
C8 C10 . 1.386(7) ?
C8 C9 . 1.516(7) ?
C10 C11 . 1.391(7) ?
C11 C13 . 1.384(6) ?
C11 C12 . 1.517(7) ?
C13 C14 . 1.400(6) ?
C14 C15 . 1.507(6) ?
C16 C23 . 1.398(7) ?
C16 C17 . 1.410(6) ?
C16 N2 . 1.442(6) ?
C17 C19 . 1.397(6) ?
C17 C18 . 1.493(7) ?
C19 C20 . 1.383(7) ?
C20 C22 . 1.399(7) ?
C20 C21 . 1.522(7) ?
C22 C23 . 1.386(7) ?
C23 C24 . 1.504(7) ?
C25 N2 . 1.469(5) ?
C25 N3 . 1.484(5) ?
C25 C26 . 1.490(5) ?
C26 N1 . 1.330(5) ?
C26 N4 . 1.365(5) ?
C27 C34 . 1.387(6) ?
C27 C28 . 1.410(6) ?
C27 N3 . 1.463(6) ?
C28 C30 . 1.390(6) ?
C28 C29 . 1.507(6) ?
C30 C31 . 1.391(7) ?
C31 C33 . 1.409(7) ?
C31 C32 . 1.500(7) ?
C33 C34 . 1.387(7) ?
C34 C35 . 1.522(7) ?
C36 C41 . 1.398(6) ?
C36 C37 . 1.413(6) ?
C37 C38 . 1.391(7) ?
C38 C39 . 1.379(7) ?
C39 C40 . 1.389(8) ?
C40 C41 . 1.399(7) ?
C42 C43 . 1.392(6) ?
C42 C49 . 1.396(6) ?
C42 N4 . 1.461(6) ?
C43 C45 . 1.406(7) ?
C43 C44 . 1.503(7) ?
C45 C46 . 1.368(7) ?
C46 C48 . 1.407(7) ?
C46 C47 . 1.506(7) ?
C48 C49 . 1.391(6) ?
C49 C50 . 1.523(6) ?
C52 Cl1 . 1.723(8) ?
C52 Cl2 . 1.778(8) ?
C53 Cl4 . 1.756(6) ?
C53 Cl3 . 1.770(7) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F1 C51 F2 . . 106.9(9) ?
F1 C51 F3 . . 109.8(11) ?
F2 C51 F3 . . 105.9(9) ?
F1 C51 S1 . . 111.0(8) ?
F2 C51 S1 . . 111.8(8) ?
F3 C51 S1 . . 111.2(7) ?
O2 S1 O3 . . 117.6(7) ?
O2 S1 O1 . . 114.8(9) ?
O3 S1 O1 . . 112.5(8) ?
O2 S1 C51 . . 102.3(5) ?
O3 S1 C51 . . 103.9(7) ?
O1 S1 C51 . . 103.4(7) ?
F1A C51A F2A . . 108.0(16) ?
F1A C51A F3A . . 104.6(15) ?
F2A C51A F3A . . 109.0(18) ?
F1A C51A S1A . . 112.3(14) ?
F2A C51A S1A . . 112.7(11) ?
F3A C51A S1A . . 109.9(15) ?
O1A S1A O2A . . 118.(2) ?
O1A S1A O3A . . 117.(2) ?
O2A S1A O3A . . 114.6(16) ?
O1A S1A C51A . . 103.9(18) ?
O2A S1A C51A . . 100.9(9) ?
O3A S1A C51A . . 97.7(12) ?
F1B C51B F2B . . 106.(2) ?
F1B C51B F3B . . 106.(2) ?
F2B C51B F3B . . 107.(2) ?
F1B C51B S1B . . 115.1(17) ?
F2B C51B S1B . . 109.6(18) ?
F3B C51B S1B . . 112.1(19) ?
O1B S1B O2B . . 116.(2) ?
O1B S1B O3B . . 117.(2) ?
O2B S1B O3B . . 114.(2) ?
O1B S1B C51B . . 104.4(16) ?
O2B S1B C51B . . 100.6(18) ?
O3B S1B C51B . . 103.1(13) ?
N2 B1 N1 . . 107.3(4) ?
N2 B1 C1 . . 129.2(4) ?
N1 B1 C1 . . 123.3(4) ?
N3 B2 N4 . . 107.0(4) ?
N3 B2 C36 . . 126.7(4) ?
N4 B2 C36 . . 126.3(4) ?
C2 C1 C6 . . 117.1(4) ?
C2 C1 B1 . . 119.8(4) ?
C6 C1 B1 . . 122.8(4) ?
C3 C2 C1 . . 121.8(5) ?
C4 C3 C2 . . 119.9(5) ?
C3 C4 C5 . . 119.8(5) ?
C6 C5 C4 . . 120.5(5) ?
C5 C6 C1 . . 120.9(5) ?
C8 C7 C14 . . 121.6(4) ?
C8 C7 N1 . . 118.1(4) ?
C14 C7 N1 . . 120.3(4) ?
C10 C8 C7 . . 118.7(4) ?
C10 C8 C9 . . 119.5(4) ?
C7 C8 C9 . . 121.8(4) ?
C8 C10 C11 . . 121.6(4) ?
C13 C11 C10 . . 118.3(4) ?
C13 C11 C12 . . 122.1(4) ?
C10 C11 C12 . . 119.6(4) ?
C11 C13 C14 . . 122.0(4) ?
C7 C14 C13 . . 117.7(4) ?
C7 C14 C15 . . 122.4(4) ?
C13 C14 C15 . . 119.9(4) ?
C23 C16 C17 . . 121.7(4) ?
C23 C16 N2 . . 121.2(4) ?
C17 C16 N2 . . 117.1(4) ?
C19 C17 C16 . . 117.8(4) ?
C19 C17 C18 . . 120.1(4) ?
C16 C17 C18 . . 122.2(4) ?
C20 C19 C17 . . 122.0(4) ?
C19 C20 C22 . . 118.4(4) ?
C19 C20 C21 . . 120.7(5) ?
C22 C20 C21 . . 120.8(5) ?
C23 C22 C20 . . 122.2(5) ?
C22 C23 C16 . . 117.9(4) ?
C22 C23 C24 . . 119.7(5) ?
C16 C23 C24 . . 122.4(4) ?
N2 C25 N3 . . 122.3(3) ?
N2 C25 C26 . . 101.9(3) ?
N3 C25 C26 . . 102.3(3) ?
N1 C26 N4 . . 134.3(4) ?
N1 C26 C25 . . 112.8(3) ?
N4 C26 C25 . . 111.0(3) ?
C34 C27 C28 . . 121.5(4) ?
C34 C27 N3 . . 119.0(4) ?
C28 C27 N3 . . 119.5(4) ?
C30 C28 C27 . . 117.9(4) ?
C30 C28 C29 . . 119.5(4) ?
C27 C28 C29 . . 122.6(4) ?
C28 C30 C31 . . 122.1(4) ?
C30 C31 C33 . . 117.9(4) ?
C30 C31 C32 . . 122.8(4) ?
C33 C31 C32 . . 119.2(4) ?
C34 C33 C31 . . 121.4(4) ?
C27 C34 C33 . . 118.7(4) ?
C27 C34 C35 . . 123.8(4) ?
C33 C34 C35 . . 117.4(4) ?
C41 C36 C37 . . 117.6(4) ?
C41 C36 B2 . . 123.5(4) ?
C37 C36 B2 . . 118.9(4) ?
C38 C37 C36 . . 120.9(5) ?
C39 C38 C37 . . 120.4(5) ?
C38 C39 C40 . . 120.1(5) ?
C39 C40 C41 . . 119.7(5) ?
C36 C41 C40 . . 121.4(4) ?
C43 C42 C49 . . 122.2(4) ?
C43 C42 N4 . . 120.5(4) ?
C49 C42 N4 . . 117.1(4) ?
C42 C43 C45 . . 117.2(4) ?
C42 C43 C44 . . 122.6(4) ?
C45 C43 C44 . . 120.1(5) ?
C46 C45 C43 . . 122.6(4) ?
C45 C46 C48 . . 118.3(4) ?
C45 C46 C47 . . 122.4(5) ?
C48 C46 C47 . . 119.3(4) ?
C49 C48 C46 . . 121.5(4) ?
C48 C49 C42 . . 118.0(4) ?
C48 C49 C50 . . 119.8(4) ?
C42 C49 C50 . . 122.0(4) ?
Cl1 C52 Cl2 . . 112.6(4) ?
Cl4 C53 Cl3 . . 110.9(3) ?
C26 N1 C7 . . 127.5(4) ?
C26 N1 B1 . . 105.1(3) ?
C7 N1 B1 . . 124.9(4) ?
B1 N2 C16 . . 128.7(4) ?
B1 N2 C25 . . 105.9(3) ?
C16 N2 C25 . . 121.4(3) ?
B2 N3 C27 . . 125.1(4) ?
B2 N3 C25 . . 108.0(3) ?
C27 N3 C25 . . 112.7(3) ?
C26 N4 C42 . . 124.6(4) ?
C26 N4 B2 . . 107.4(3) ?
C42 N4 B2 . . 127.9(4) ?

####################################################################### 
# 
# 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_rei406s
_database_code_depnum_ccdc_archive 'CCDC 1548463'
_audit_update_record             
;
2017-05-08 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H49 B N4'
_chemical_formula_iupac          ?
_chemical_formula_weight         644.68

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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'

_cell_length_a                   21.931(3)
_cell_length_b                   12.2382(17)
_cell_length_c                   14.940(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.564(4)
_cell_angle_gamma                90
_cell_volume                     3801.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4182
_cell_measurement_theta_min      2.5875
_cell_measurement_theta_max      29.7811
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.240
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384

_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            30037
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         31.58
_diffrn_reflns_theta_full        31.58
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             11929
_reflns_number_gt                8183
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1323
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_number_reflns         11929
_refine_ls_number_parameters     454
_refine_ls_number_restraints     2
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0549P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.49162(14) 0.6247(3) 0.5946(2) 0.0175(6) Uani d . . . 1 . .
C C1 0.52799(12) 0.5480(2) 0.67758(19) 0.0193(6) Uani d . . . 1 . .
C C2 0.53042(13) 0.4355(2) 0.6627(2) 0.0227(6) Uani d . . . 1 . .
H H2 0.5061 0.4057 0.6033 0.027 Uiso calc U . R 1 . .
C C3 0.56778(14) 0.3660(3) 0.7329(2) 0.0274(7) Uani d . . . 1 . .
H H3 0.5698 0.2902 0.7208 0.033 Uiso calc U . R 1 . .
C C4 0.60192(13) 0.4085(3) 0.8205(2) 0.0275(7) Uani d . . . 1 . .
H H4 0.6276 0.3618 0.8685 0.033 Uiso calc U . R 1 . .
C C5 0.59866(13) 0.5192(3) 0.8379(2) 0.0255(6) Uani d . . . 1 . .
H H5 0.621 0.5477 0.8987 0.031 Uiso calc U . R 1 . .
C C6 0.56282(12) 0.5887(2) 0.76688(19) 0.0211(6) Uani d . . . 1 . .
H H6 0.562 0.6648 0.7791 0.025 Uiso calc U . R 1 . .
C C7 0.39425(12) 0.5045(2) 0.49982(19) 0.0183(5) Uani d . . . 1 . .
C C8 0.40006(12) 0.4262(2) 0.43489(19) 0.0202(6) Uani d . . . 1 . .
C C9 0.44983(14) 0.4380(3) 0.3855(2) 0.0269(6) Uani d . . . 1 . .
H H9A 0.4379 0.4987 0.3404 0.04 Uiso calc U . R 1 . .
H H9B 0.452 0.3702 0.3517 0.04 Uiso calc U . R 1 . .
H H9C 0.4919 0.4528 0.4322 0.04 Uiso calc U . R 1 . .
C C10 0.35860(12) 0.3373(2) 0.4171(2) 0.0238(6) Uani d . . . 1 . .
H H10 0.3619 0.2836 0.3729 0.029 Uiso calc U . R 1 . .
C C11 0.31230(12) 0.3242(2) 0.4620(2) 0.0242(6) Uani d . . . 1 . .
C C12 0.26632(15) 0.2275(3) 0.4386(3) 0.0388(9) Uani d . . . 1 . .
H H12A 0.2584 0.2023 0.4962 0.058 Uiso calc U . R 1 . .
H H12B 0.2854 0.1681 0.4125 0.058 Uiso calc U . R 1 . .
H H12C 0.2256 0.2499 0.3922 0.058 Uiso calc U . R 1 . .
C C13 0.30862(13) 0.4031(3) 0.5267(2) 0.0257(6) Uani d . . . 1 . .
H H13 0.2776 0.3948 0.5584 0.031 Uiso calc U . R 1 . .
C C14 0.34886(13) 0.4941(2) 0.5467(2) 0.0211(6) Uani d . . . 1 . .
C C15 0.34271(16) 0.5801(3) 0.6161(2) 0.0324(7) Uani d . . . 1 . .
H H15A 0.3816 0.5801 0.6714 0.049 Uiso calc U . R 1 . .
H H15B 0.3052 0.5639 0.6361 0.049 Uiso calc U . R 1 . .
H H15C 0.3373 0.6521 0.5859 0.049 Uiso calc U . R 1 . .
C C16 0.56817(12) 0.7921(2) 0.63576(17) 0.0155(5) Uani d . . . 1 . .
C C17 0.62853(12) 0.7550(2) 0.63488(18) 0.0175(5) Uani d . . . 1 . .
C C18 0.63690(13) 0.6493(2) 0.5874(2) 0.0219(6) Uani d . . . 1 . .
H H18A 0.6431 0.5889 0.6325 0.033 Uiso calc U . R 1 . .
H H18B 0.6746 0.6551 0.5658 0.033 Uiso calc U . R 1 . .
H H18C 0.5985 0.6356 0.5331 0.033 Uiso calc U . R 1 . .
C C19 0.68274(13) 0.8161(2) 0.6835(2) 0.0220(6) Uani d . . . 1 . .
H H19 0.724 0.7924 0.6835 0.026 Uiso calc U . R 1 . .
C C20 0.67763(13) 0.9108(2) 0.73198(19) 0.0232(6) Uani d . . . 1 . .
C C21 0.73629(15) 0.9806(3) 0.7795(2) 0.0341(8) Uani d . . . 1 . .
H H21A 0.7341 1.0484 0.7436 0.051 Uiso calc U . R 1 . .
H H21B 0.7753 0.9403 0.7815 0.051 Uiso calc U . R 1 . .
H H21C 0.7373 0.9981 0.844 0.051 Uiso calc U . R 1 . .
C C22 0.61781(14) 0.9411(2) 0.73630(19) 0.0232(6) Uani d . . . 1 . .
H H22 0.6145 1.004 0.7717 0.028 Uiso calc U . R 1 . .
C C23 0.56209(13) 0.8819(2) 0.68999(18) 0.0198(6) Uani d . . . 1 . .
C C24 0.49900(14) 0.9142(3) 0.7036(2) 0.0293(7) Uani d . . . 1 . .
H H24A 0.5006 0.8977 0.7685 0.044 Uiso calc U . R 1 . .
H H24B 0.4638 0.8731 0.6594 0.044 Uiso calc U . R 1 . .
H H24C 0.4918 0.9926 0.6918 0.044 Uiso calc U . R 1 . .
C C25 0.50860(12) 0.9557(2) 0.47317(18) 0.0170(5) Uani d . . . 1 . .
C C26 0.56984(13) 0.9540(2) 0.46178(18) 0.0193(6) Uani d . . . 1 . .
C C27 0.59212(14) 0.8549(2) 0.4213(2) 0.0239(6) Uani d . . . 1 . .
H H27A 0.579 0.7887 0.4473 0.036 Uiso calc U . R 1 . .
H H27B 0.6391 0.8564 0.4378 0.036 Uiso calc U . R 1 . .
H H27C 0.5728 0.855 0.3525 0.036 Uiso calc U . R 1 . .
C C28 0.60759(14) 1.0479(2) 0.4824(2) 0.0237(6) Uani d . . . 1 . .
H H28 0.6494 1.0463 0.4765 0.028 Uiso calc U . R 1 . .
C C29 0.58574(14) 1.1439(2) 0.5114(2) 0.0263(7) Uani d . . . 1 . .
C C30 0.62892(18) 1.2434(3) 0.5368(3) 0.0464(10) Uani d . . . 1 . .
H H30A 0.6572 1.2371 0.6022 0.07 Uiso calc U . R 1 . .
H H30B 0.6025 1.3093 0.5301 0.07 Uiso calc U . R 1 . .
H H30C 0.655 1.2481 0.4945 0.07 Uiso calc U . R 1 . .
C C31 0.52298(14) 1.1460(2) 0.5153(2) 0.0260(6) Uani d . . . 1 . .
H H31 0.5067 1.212 0.5324 0.031 Uiso calc U . R 1 . .
C C32 0.48343(13) 1.0541(2) 0.49500(19) 0.0202(6) Uani d . . . 1 . .
C C33 0.41399(13) 1.0602(3) 0.4908(2) 0.0272(7) Uani d . . . 1 . .
H H33A 0.4054 1.1318 0.5136 0.041 Uiso calc U . R 1 . .
H H33B 0.4051 1.0028 0.5307 0.041 Uiso calc U . R 1 . .
H H33C 0.3863 1.05 0.4255 0.041 Uiso calc U . R 1 . .
C C34 0.46848(11) 0.7774(2) 0.49546(17) 0.0150(5) Uani d . . . 1 . .
C C35 0.41777(12) 0.6902(2) 0.45725(19) 0.0164(5) Uani d . . . 1 . .
C C36 0.34426(12) 0.7866(2) 0.33071(19) 0.0183(5) Uani d . . . 1 . .
C C37 0.29587(13) 0.8474(2) 0.34953(19) 0.0228(6) Uani d . . . 1 . .
C C38 0.27182(16) 0.8152(3) 0.4294(2) 0.0385(9) Uani d . . . 1 . .
H H38A 0.2345 0.8603 0.4278 0.058 Uiso calc U . R 1 . .
H H38B 0.306 0.8263 0.4896 0.058 Uiso calc U . R 1 . .
H H38C 0.2592 0.738 0.4229 0.058 Uiso calc U . R 1 . .
C C39 0.27056(14) 0.9381(2) 0.2938(2) 0.0279(7) Uani d . . . 1 . .
H H39 0.2383 0.9804 0.3074 0.034 Uiso calc U . R 1 . .
C C40 0.29133(15) 0.9679(3) 0.2193(2) 0.0328(8) Uani d . . . 1 . .
C C41 0.26359(19) 1.0679(3) 0.1604(3) 0.0513(11) Uani d . . . 1 . .
H H41A 0.2286 1.098 0.1806 0.077 Uiso calc U . R 1 . .
H H41B 0.2469 1.0473 0.0936 0.077 Uiso calc U . R 1 . .
H H41C 0.2974 1.1231 0.169 0.077 Uiso calc U . R 1 . .
C C42 0.33762(15) 0.9033(3) 0.1995(2) 0.0335(8) Uani d . . . 1 . .
H H42 0.3514 0.9222 0.1474 0.04 Uiso calc U . R 1 . .
C C43 0.36466(13) 0.8115(2) 0.25362(19) 0.0233(6) Uani d . . . 1 . .
C C44 0.41570(14) 0.7445(3) 0.2324(2) 0.0338(8) Uani d . . . 1 . .
H H44A 0.4565 0.7532 0.2835 0.051 Uiso calc U . R 1 . .
H H44B 0.4208 0.7691 0.1728 0.051 Uiso calc U . R 1 . .
H H44C 0.4031 0.6673 0.227 0.051 Uiso calc U . R 1 . .
N N1 0.43570(10) 0.59922(18) 0.51641(15) 0.0181(5) Uani d . . . 1 . .
N N2 0.51078(10) 0.73499(18) 0.58035(15) 0.0172(5) Uani d . . . 1 . .
N N3 0.46612(10) 0.86526(18) 0.44957(15) 0.0181(5) Uani d . . . 1 . .
N N4 0.36678(10) 0.69168(19) 0.38657(15) 0.0186(5) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 N1 . 1.433(4) ?
B1 N2 . 1.449(4) ?
B1 C1 . 1.558(4) ?
C1 C2 . 1.397(4) ?
C1 C6 . 1.401(4) ?
C2 C3 . 1.396(4) ?
C3 C4 . 1.384(4) ?
C4 C5 . 1.385(5) ?
C5 C6 . 1.392(4) ?
C7 C14 . 1.393(4) ?
C7 C8 . 1.398(4) ?
C7 N1 . 1.445(3) ?
C8 C10 . 1.389(4) ?
C8 C9 . 1.507(4) ?
C10 C11 . 1.393(4) ?
C11 C13 . 1.387(4) ?
C11 C12 . 1.521(4) ?
C13 C14 . 1.393(4) ?
C14 C15 . 1.514(4) ?
C16 C23 . 1.396(4) ?
C16 C17 . 1.404(4) ?
C16 N2 . 1.447(3) ?
C17 C19 . 1.396(4) ?
C17 C18 . 1.514(4) ?
C19 C20 . 1.390(4) ?
C20 C22 . 1.384(4) ?
C20 C21 . 1.518(4) ?
C22 C23 . 1.400(4) ?
C23 C24 . 1.514(4) ?
C25 C32 . 1.405(4) ?
C25 C26 . 1.407(4) ?
C25 N3 . 1.417(3) ?
C26 C28 . 1.392(4) ?
C26 C27 . 1.505(4) ?
C28 C29 . 1.389(4) ?
C29 C31 . 1.396(4) ?
C29 C30 . 1.514(4) ?
C31 C32 . 1.394(4) ?
C32 C33 . 1.506(4) ?
C34 N3 . 1.267(3) ?
C34 N2 . 1.411(3) ?
C34 C35 . 1.516(4) ?
C35 N4 . 1.270(3) ?
C35 N1 . 1.398(3) ?
C36 C43 . 1.396(4) ?
C36 C37 . 1.396(4) ?
C36 N4 . 1.424(4) ?
C37 C39 . 1.393(4) ?
C37 C38 . 1.503(4) ?
C39 C40 . 1.379(5) ?
C40 C42 . 1.390(5) ?
C40 C41 . 1.517(4) ?
C42 C43 . 1.400(4) ?
C43 C44 . 1.501(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 B1 N2 . . 107.2(2) ?
N1 B1 C1 . . 127.3(3) ?
N2 B1 C1 . . 125.4(2) ?
C2 C1 C6 . . 117.7(3) ?
C2 C1 B1 . . 120.2(3) ?
C6 C1 B1 . . 121.9(3) ?
C3 C2 C1 . . 121.5(3) ?
C4 C3 C2 . . 119.5(3) ?
C3 C4 C5 . . 120.0(3) ?
C4 C5 C6 . . 120.3(3) ?
C5 C6 C1 . . 120.8(3) ?
C14 C7 C8 . . 121.6(2) ?
C14 C7 N1 . . 119.9(3) ?
C8 C7 N1 . . 118.5(2) ?
C10 C8 C7 . . 118.1(3) ?
C10 C8 C9 . . 120.9(3) ?
C7 C8 C9 . . 121.0(2) ?
C8 C10 C11 . . 122.1(3) ?
C13 C11 C10 . . 117.9(3) ?
C13 C11 C12 . . 121.3(3) ?
C10 C11 C12 . . 120.7(3) ?
C11 C13 C14 . . 122.2(3) ?
C13 C14 C7 . . 118.1(3) ?
C13 C14 C15 . . 121.0(3) ?
C7 C14 C15 . . 121.0(3) ?
C23 C16 C17 . . 121.6(2) ?
C23 C16 N2 . . 119.1(2) ?
C17 C16 N2 . . 119.3(2) ?
C19 C17 C16 . . 118.1(2) ?
C19 C17 C18 . . 119.4(2) ?
C16 C17 C18 . . 122.4(2) ?
C20 C19 C17 . . 121.4(3) ?
C22 C20 C19 . . 118.8(2) ?
C22 C20 C21 . . 120.1(3) ?
C19 C20 C21 . . 121.0(3) ?
C20 C22 C23 . . 122.0(3) ?
C16 C23 C22 . . 117.7(2) ?
C16 C23 C24 . . 122.9(3) ?
C22 C23 C24 . . 119.3(3) ?
C32 C25 C26 . . 120.1(2) ?
C32 C25 N3 . . 116.8(2) ?
C26 C25 N3 . . 122.4(2) ?
C28 C26 C25 . . 119.0(3) ?
C28 C26 C27 . . 120.5(3) ?
C25 C26 C27 . . 120.3(2) ?
C29 C28 C26 . . 121.8(3) ?
C28 C29 C31 . . 118.1(3) ?
C28 C29 C30 . . 120.5(3) ?
C31 C29 C30 . . 121.4(3) ?
C32 C31 C29 . . 122.0(3) ?
C31 C32 C25 . . 118.6(3) ?
C31 C32 C33 . . 121.3(3) ?
C25 C32 C33 . . 120.0(3) ?
N3 C34 N2 . . 134.5(2) ?
N3 C34 C35 . . 119.7(2) ?
N2 C34 C35 . . 105.8(2) ?
N4 C35 N1 . . 122.2(2) ?
N4 C35 C34 . . 130.4(2) ?
N1 C35 C34 . . 107.3(2) ?
C43 C36 C37 . . 120.9(2) ?
C43 C36 N4 . . 121.3(2) ?
C37 C36 N4 . . 117.4(2) ?
C39 C37 C36 . . 119.2(3) ?
C39 C37 C38 . . 120.7(3) ?
C36 C37 C38 . . 120.1(3) ?
C40 C39 C37 . . 121.5(3) ?
C39 C40 C42 . . 118.2(3) ?
C39 C40 C41 . . 120.4(3) ?
C42 C40 C41 . . 121.4(3) ?
C40 C42 C43 . . 122.5(3) ?
C36 C43 C42 . . 117.6(3) ?
C36 C43 C44 . . 120.8(3) ?
C42 C43 C44 . . 121.6(3) ?
C35 N1 B1 . . 109.7(2) ?
C35 N1 C7 . . 119.7(2) ?
B1 N1 C7 . . 130.0(2) ?
C34 N2 C16 . . 122.7(2) ?
C34 N2 B1 . . 109.7(2) ?
C16 N2 B1 . . 127.3(2) ?
C34 N3 C25 . . 128.1(2) ?
C35 N4 C36 . . 123.2(2) ?

