# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ic19212
_database_code_depnum_ccdc_archive 'CCDC 1983090'
loop_
_audit_author_name
_audit_author_address
Liou 'National Taiwan University'
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H36 Br N3 O4'
_chemical_formula_weight         654.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'

loop_
_symmetry_equiv_pos_as_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                   14.8377(4)
_cell_length_b                   10.3068(2)
_cell_length_c                   21.2595(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.015(2)
_cell_angle_gamma                90.00
_cell_volume                     3154.42(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7664
_cell_measurement_theta_min      3.5560
_cell_measurement_theta_max      28.5120

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2496
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22809
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7092
_reflns_number_gt                5435
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0402P)²+1.9583P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7092
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.326201(16) -0.49244(2) 0.270484(11) 0.03276(8) Uani 1 1 d . . .
O1 O 0.58773(10) 1.29218(15) 0.44130(7) 0.0317(4) Uani 1 1 d . . .
O2 O 0.89535(10) 1.24992(15) 0.10123(7) 0.0307(4) Uani 1 1 d . . .
N1 N 0.63826(13) 1.03011(17) 0.22227(9) 0.0255(4) Uani 1 1 d . . .
N2 N 0.61634(12) 0.48181(17) 0.04192(9) 0.0280(4) Uani 1 1 d . . .
N3 N 0.26625(11) -0.32037(16) 0.07789(8) 0.0227(4) Uani 1 1 d . . .
C1 C 0.59399(14) 0.91314(19) 0.20243(10) 0.0214(4) Uani 1 1 d . . .
C2 C 0.54839(14) 0.8442(2) 0.24191(10) 0.0228(4) Uani 1 1 d . . .
H2A H 0.5430 0.8805 0.2819 0.027 Uiso 1 1 calc R . .
C3 C 0.51115(14) 0.7238(2) 0.22327(10) 0.0225(4) Uani 1 1 d . . .
H3A H 0.4801 0.6789 0.2509 0.027 Uiso 1 1 calc R . .
C4 C 0.51736(13) 0.66530(19) 0.16499(10) 0.0205(4) Uani 1 1 d . . .
C5 C 0.55734(14) 0.73953(19) 0.12363(10) 0.0220(4) Uani 1 1 d . . .
H5A H 0.5594 0.7055 0.0825 0.026 Uiso 1 1 calc R . .
C6 C 0.59373(14) 0.8608(2) 0.14133(10) 0.0235(4) Uani 1 1 d . . .
H6A H 0.6190 0.9098 0.1118 0.028 Uiso 1 1 calc R . .
C7 C 0.48116(14) 0.5349(2) 0.15239(10) 0.0223(4) Uani 1 1 d . . .
H7A H 0.4400 0.5089 0.1780 0.027 Uiso 1 1 calc R . .
C8 C 0.49614(13) 0.4438(2) 0.11016(10) 0.0204(4) Uani 1 1 d . . .
C9 C 0.56239(14) 0.46729(19) 0.07178(10) 0.0217(4) Uani 1 1 d . . .
C10 C 0.45164(13) 0.31422(19) 0.10210(9) 0.0198(4) Uani 1 1 d . . .
C11 C 0.38930(14) 0.2757(2) 0.13863(10) 0.0228(4) Uani 1 1 d . . .
H11A H 0.3729 0.3354 0.1680 0.027 Uiso 1 1 calc R . .
C12 C 0.35129(14) 0.15258(19) 0.13265(10) 0.0219(4) Uani 1 1 d . . .
H12A H 0.3101 0.1284 0.1586 0.026 Uiso 1 1 calc R . .
C13 C 0.37251(13) 0.06307(19) 0.08899(9) 0.0196(4) Uani 1 1 d . . .
C14 C 0.43166(14) 0.1031(2) 0.05099(10) 0.0255(5) Uani 1 1 d . . .
H14A H 0.4452 0.0452 0.0197 0.031 Uiso 1 1 calc R . .
C15 C 0.47116(14) 0.2253(2) 0.05777(10) 0.0246(4) Uani 1 1 d . . .
H15A H 0.5123 0.2492 0.0318 0.029 Uiso 1 1 calc R . .
C16 C 0.33499(13) -0.06984(19) 0.08447(10) 0.0196(4) Uani 1 1 d . . .
C17 C 0.31896(14) -0.1321(2) 0.13873(10) 0.0233(4) Uani 1 1 d . . .
H17A H 0.3321 -0.0884 0.1793 0.028 Uiso 1 1 calc R . .
C18 C 0.28440(15) -0.2558(2) 0.13442(10) 0.0254(5) Uani 1 1 d . . .
H18A H 0.2731 -0.2965 0.1719 0.031 Uiso 1 1 calc R . .
C19 C 0.28103(14) -0.2631(2) 0.02441(10) 0.0244(4) Uani 1 1 d . . .
H19A H 0.2675 -0.3093 -0.0155 0.029 Uiso 1 1 calc R . .
C20 C 0.31517(14) -0.1398(2) 0.02656(10) 0.0242(4) Uani 1 1 d . . .
H20A H 0.3255 -0.1012 -0.0117 0.029 Uiso 1 1 calc R . .
C21 C 0.62666(14) 1.09590(19) 0.27938(10) 0.0220(4) Uani 1 1 d . . .
C22 C 0.70235(14) 1.12005(19) 0.33019(10) 0.0246(5) Uani 1 1 d . . .
H22A H 0.7622 1.0921 0.3273 0.030 Uiso 1 1 calc R . .
C23 C 0.69249(14) 1.1844(2) 0.38534(10) 0.0240(4) Uani 1 1 d . . .
H23A H 0.7451 1.1997 0.4202 0.029 Uiso 1 1 calc R . .
C24 C 0.60538(14) 1.2262(2) 0.38934(10) 0.0237(4) Uani 1 1 d . . .
C25 C 0.52898(15) 1.2030(2) 0.33815(11) 0.0325(5) Uani 1 1 d . . .
H25A H 0.4692 1.2320 0.3407 0.039 Uiso 1 1 calc R . .
C26 C 0.53965(15) 1.1383(2) 0.28371(11) 0.0311(5) Uani 1 1 d . . .
H26A H 0.4871 1.1225 0.2489 0.037 Uiso 1 1 calc R . .
C27 C 0.70623(14) 1.0823(2) 0.19159(10) 0.0235(4) Uani 1 1 d . . .
C28 C 0.77843(15) 1.0076(2) 0.18088(11) 0.0262(5) Uani 1 1 d . . .
H28A H 0.7842 0.9199 0.1950 0.031 Uiso 1 1 calc R . .
C29 C 0.84256(14) 1.0586(2) 0.14980(10) 0.0261(5) Uani 1 1 d . . .
H29A H 0.8907 1.0056 0.1414 0.031 Uiso 1 1 calc R . .
C30 C 0.83583(14) 1.1879(2) 0.13111(10) 0.0239(4) Uani 1 1 d . . .
C31 C 0.76512(14) 1.2649(2) 0.14342(10) 0.0243(4) Uani 1 1 d . . .
H31A H 0.7615 1.3539 0.1316 0.029 Uiso 1 1 calc R . .
C32 C 0.70026(14) 1.2122(2) 0.17278(10) 0.0234(4) Uani 1 1 d . . .
H32A H 0.6513 1.2647 0.1802 0.028 Uiso 1 1 calc R . .
C33 C 0.22811(16) -0.4544(2) 0.07320(12) 0.0306(5) Uani 1 1 d . . .
H33A H 0.2378 -0.4915 0.1173 0.037 Uiso 1 1 calc R . .
H33B H 0.2621 -0.5091 0.0484 0.037 Uiso 1 1 calc R . .
C34 C 0.12612(17) -0.4566(3) 0.04051(15) 0.0449(7) Uani 1 1 d . . .
H34A H 0.1034 -0.5462 0.0382 0.067 Uiso 1 1 calc R . .
H34B H 0.1164 -0.4212 -0.0034 0.067 Uiso 1 1 calc R . .
H34C H 0.0921 -0.4039 0.0655 0.067 Uiso 1 1 calc R . .
C35 C 0.66581(16) 1.3282(2) 0.49212(11) 0.0334(5) Uani 1 1 d . . .
H35A H 0.6443 1.3748 0.5259 0.050 Uiso 1 1 calc R . .
H35B H 0.7071 1.3845 0.4746 0.050 Uiso 1 1 calc R . .
H35C H 0.6996 1.2501 0.5107 0.050 Uiso 1 1 calc R . .
C36 C 0.96730(16) 1.1739(2) 0.08500(12) 0.0372(6) Uani 1 1 d . . .
H36A H 1.0048 1.2291 0.0637 0.056 Uiso 1 1 calc R . .
H36B H 0.9394 1.1037 0.0556 0.056 Uiso 1 1 calc R . .
H36C H 1.0070 1.1370 0.1246 0.056 Uiso 1 1 calc R . .
O3 O 0.39972(13) 1.4055(2) 0.42628(9) 0.0493(5) Uani 1 1 d . . .
H1 H 0.384(2) 1.444(3) 0.3777(17) 0.074 Uiso 1 1 d . . .
H2 H 0.474(2) 1.368(3) 0.4340(15) 0.074 Uiso 1 1 d . . .
O4 O 0.15740(17) 1.3259(2) 0.17552(12) 0.0716(7) Uani 1 1 d . . .
H3 H 0.166(3) 1.217(4) 0.196(2) 0.107 Uiso 1 1 d . . .
H4 H 0.217(3) 1.376(4) 0.2093(19) 0.107 Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C24 1.375(2) . ?
O1 C35 1.429(3) . ?
O2 C30 1.365(2) . ?
O2 C36 1.432(3) . ?
N1 C1 1.389(3) . ?
N1 C27 1.432(3) . ?
N1 C21 1.437(3) . ?
N2 C9 1.146(3) . ?
N3 C18 1.343(3) . ?
N3 C19 1.345(3) . ?
N3 C33 1.487(3) . ?
C1 C2 1.393(3) . ?
C1 C6 1.406(3) . ?
C2 C3 1.377(3) . ?
C3 C4 1.401(3) . ?
C4 C5 1.401(3) . ?
C4 C7 1.448(3) . ?
C5 C6 1.377(3) . ?
C7 C8 1.354(3) . ?
C8 C9 1.442(3) . ?
C8 C10 1.482(3) . ?
C10 C15 1.394(3) . ?
C10 C11 1.401(3) . ?
C11 C12 1.382(3) . ?
C12 C13 1.398(3) . ?
C13 C14 1.391(3) . ?
C13 C16 1.473(3) . ?
C14 C15 1.382(3) . ?
C16 C17 1.390(3) . ?
C16 C20 1.395(3) . ?
C17 C18 1.369(3) . ?
C19 C20 1.366(3) . ?
C21 C22 1.379(3) . ?
C21 C26 1.387(3) . ?
C22 C23 1.385(3) . ?
C23 C24 1.385(3) . ?
C24 C25 1.389(3) . ?
C25 C26 1.378(3) . ?
C27 C28 1.382(3) . ?
C27 C32 1.394(3) . ?
C28 C29 1.387(3) . ?
C29 C30 1.387(3) . ?
C30 C31 1.390(3) . ?
C31 C32 1.379(3) . ?
C33 C34 1.505(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 O1 C35 117.31(16) . . ?
C30 O2 C36 117.39(17) . . ?
C1 N1 C27 121.43(17) . . ?
C1 N1 C21 121.44(17) . . ?
C27 N1 C21 116.69(16) . . ?
C18 N3 C19 120.06(17) . . ?
C18 N3 C33 120.73(18) . . ?
C19 N3 C33 119.21(18) . . ?
N1 C1 C2 121.50(18) . . ?
N1 C1 C6 120.60(18) . . ?
C2 C1 C6 117.90(18) . . ?
C3 C2 C1 120.37(19) . . ?
C2 C3 C4 122.33(19) . . ?
C5 C4 C3 116.64(18) . . ?
C5 C4 C7 125.83(19) . . ?
C3 C4 C7 117.53(18) . . ?
C6 C5 C4 121.44(19) . . ?
C5 C6 C1 120.93(19) . . ?
C8 C7 C4 130.74(19) . . ?
C7 C8 C9 120.21(18) . . ?
C7 C8 C10 124.16(18) . . ?
C9 C8 C10 115.56(17) . . ?
N2 C9 C8 177.6(2) . . ?
C15 C10 C11 117.50(18) . . ?
C15 C10 C8 120.73(18) . . ?
C11 C10 C8 121.77(18) . . ?
C12 C11 C10 121.21(19) . . ?
C11 C12 C13 120.98(19) . . ?
C14 C13 C12 117.72(18) . . ?
C14 C13 C16 121.28(18) . . ?
C12 C13 C16 120.99(17) . . ?
C15 C14 C13 121.38(19) . . ?
C14 C15 C10 121.15(19) . . ?
C17 C16 C20 116.87(18) . . ?
C17 C16 C13 120.88(18) . . ?
C20 C16 C13 122.25(18) . . ?
C18 C17 C16 120.74(19) . . ?
N3 C18 C17 120.80(19) . . ?
N3 C19 C20 121.01(19) . . ?
C19 C20 C16 120.52(19) . . ?
C22 C21 C26 119.06(19) . . ?
C22 C21 N1 120.36(18) . . ?
C26 C21 N1 120.57(19) . . ?
C21 C22 C23 121.09(19) . . ?
C24 C23 C22 119.51(19) . . ?
O1 C24 C23 124.43(18) . . ?
O1 C24 C25 115.86(18) . . ?
C23 C24 C25 119.70(19) . . ?
C26 C25 C24 120.2(2) . . ?
C25 C26 C21 120.4(2) . . ?
C28 C27 C32 119.08(19) . . ?
C28 C27 N1 121.66(19) . . ?
C32 C27 N1 119.26(19) . . ?
C27 C28 C29 121.0(2) . . ?
C28 C29 C30 119.4(2) . . ?
O2 C30 C29 124.97(19) . . ?
O2 C30 C31 115.05(18) . . ?
C29 C30 C31 119.97(19) . . ?
C32 C31 C30 120.14(19) . . ?
C31 C32 C27 120.3(2) . . ?
N3 C33 C34 111.66(18) . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.057
####################################################################### 
# 
# 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_ic19187
_database_code_depnum_ccdc_archive 'CCDC 1983092'
loop_
_audit_author_name
_audit_author_address
Liou 'National Taiwan University'
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H28 B F4 N3'
_chemical_formula_weight         565.40

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'

loop_
_symmetry_equiv_pos_as_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                   13.1118(7)
_cell_length_b                   15.2813(7)
_cell_length_c                   13.9655(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.365(5)
_cell_angle_gamma                90.00
_cell_volume                     2797.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4441
_cell_measurement_theta_min      3.3730
_cell_measurement_theta_max      28.9110

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97323
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2496
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11865
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6141
_reflns_number_gt                4280
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6141
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1664
_refine_ls_wR_factor_gt          0.1366
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.71084(11) 0.74575(10) 0.22394(11) 0.0330(4) Uani 1 1 d . . .
N2 N 0.55697(13) 0.48979(11) 0.61549(12) 0.0406(4) Uani 1 1 d . . .
N4 N 0.33558(11) 0.72822(10) 1.23306(11) 0.0322(4) Uani 1 1 d . . .
C1 C 0.68431(13) 0.73655(12) 0.31972(12) 0.0294(4) Uani 1 1 d . . .
C2 C 0.67643(13) 0.80921(12) 0.37919(13) 0.0311(4) Uani 1 1 d . . .
H2A H 0.6933 0.8655 0.3555 0.037 Uiso 1 1 calc R . .
C3 C 0.64449(13) 0.80044(12) 0.47188(13) 0.0315(4) Uani 1 1 d . . .
H3A H 0.6389 0.8513 0.5106 0.038 Uiso 1 1 calc R . .
C4 C 0.61993(13) 0.71872(11) 0.51105(12) 0.0289(4) Uani 1 1 d . . .
C5 C 0.63233(14) 0.64570(11) 0.45196(13) 0.0323(4) Uani 1 1 d . . .
H5A H 0.6190 0.5891 0.4767 0.039 Uiso 1 1 calc R . .
C6 C 0.66343(14) 0.65381(11) 0.35866(13) 0.0331(4) Uani 1 1 d . . .
H6A H 0.6708 0.6029 0.3203 0.040 Uiso 1 1 calc R . .
C7 C 0.58254(13) 0.71829(12) 0.60809(13) 0.0305(4) Uani 1 1 d . . .
H7A H 0.5772 0.7749 0.6357 0.037 Uiso 1 1 calc R . .
C8 C 0.55381(13) 0.65246(11) 0.66683(13) 0.0285(4) Uani 1 1 d . . .
C9 C 0.55632(14) 0.56255(12) 0.63613(13) 0.0309(4) Uani 1 1 d . . .
C10 C 0.51735(12) 0.66618(11) 0.76543(13) 0.0287(4) Uani 1 1 d . . .
C11 C 0.53097(13) 0.74542(12) 0.81358(13) 0.0312(4) Uani 1 1 d . . .
H11A H 0.5651 0.7921 0.7829 0.037 Uiso 1 1 calc R . .
C12 C 0.49578(14) 0.75715(12) 0.90507(13) 0.0324(4) Uani 1 1 d . . .
H12A H 0.5057 0.8119 0.9362 0.039 Uiso 1 1 calc R . .
C13 C 0.44577(13) 0.68980(11) 0.95269(13) 0.0286(4) Uani 1 1 d . . .
C14 C 0.43307(14) 0.61029(12) 0.90541(13) 0.0338(4) Uani 1 1 d . . .
H14A H 0.4003 0.5632 0.9368 0.041 Uiso 1 1 calc R . .
C15 C 0.46741(14) 0.59873(12) 0.81344(13) 0.0342(4) Uani 1 1 d . . .
H15A H 0.4570 0.5441 0.7823 0.041 Uiso 1 1 calc R . .
C16 C 0.40771(13) 0.70285(12) 1.05041(13) 0.0303(4) Uani 1 1 d . . .
C17 C 0.36684(13) 0.78260(12) 1.07871(13) 0.0325(4) Uani 1 1 d . . .
H17A H 0.3635 0.8299 1.0346 0.039 Uiso 1 1 calc R . .
C18 C 0.33134(13) 0.79384(12) 1.16931(13) 0.0337(4) Uani 1 1 d . . .
H18A H 0.3034 0.8487 1.1872 0.040 Uiso 1 1 calc R . .
C19 C 0.37410(16) 0.65035(12) 1.20862(15) 0.0406(5) Uani 1 1 d . . .
H19A H 0.3767 0.6044 1.2544 0.049 Uiso 1 1 calc R . .
C20 C 0.40980(15) 0.63600(12) 1.11836(14) 0.0382(5) Uani 1 1 d . . .
H20A H 0.4361 0.5802 1.1021 0.046 Uiso 1 1 calc R . .
C21 C 0.69166(13) 0.82494(11) 0.17221(12) 0.0301(4) Uani 1 1 d . . .
C22 C 0.60007(14) 0.86943(12) 0.17874(13) 0.0347(4) Uani 1 1 d . . .
H22A H 0.5501 0.8498 0.2220 0.042 Uiso 1 1 calc R . .
C23 C 0.58107(16) 0.94254(13) 0.12229(14) 0.0426(5) Uani 1 1 d . . .
H23A H 0.5191 0.9740 0.1284 0.051 Uiso 1 1 calc R . .
C24 C 0.65202(19) 0.96962(13) 0.05742(15) 0.0491(6) Uani 1 1 d . . .
H24A H 0.6377 1.0181 0.0167 0.059 Uiso 1 1 calc R . .
C25 C 0.74412(19) 0.92615(13) 0.05167(15) 0.0491(6) Uani 1 1 d . . .
H25A H 0.7933 0.9454 0.0075 0.059 Uiso 1 1 calc R . .
C26 C 0.76505(15) 0.85498(12) 0.10961(14) 0.0381(5) Uani 1 1 d . . .
H26A H 0.8293 0.8265 0.1068 0.046 Uiso 1 1 calc R . .
C27 C 0.74508(13) 0.67332(11) 0.16811(13) 0.0298(4) Uani 1 1 d . . .
C28 C 0.69533(15) 0.65434(12) 0.08151(14) 0.0378(5) Uani 1 1 d . . .
H28A H 0.6356 0.6859 0.0631 0.045 Uiso 1 1 calc R . .
C29 C 0.7319(2) 0.59031(14) 0.02244(16) 0.0515(6) Uani 1 1 d . . .
H29A H 0.6979 0.5779 -0.0368 0.062 Uiso 1 1 calc R . .
C30 C 0.8183(2) 0.54404(14) 0.04949(18) 0.0596(7) Uani 1 1 d . . .
H30A H 0.8448 0.5008 0.0080 0.072 Uiso 1 1 calc R . .
C31 C 0.86624(19) 0.56042(14) 0.13664(18) 0.0529(6) Uani 1 1 d . . .
H31A H 0.9244 0.5271 0.1558 0.063 Uiso 1 1 calc R . .
C32 C 0.83003(15) 0.62534(13) 0.19666(15) 0.0403(5) Uani 1 1 d . . .
H32A H 0.8632 0.6367 0.2566 0.048 Uiso 1 1 calc R . .
C33 C 0.30057(14) 0.74221(14) 1.33265(14) 0.0392(5) Uani 1 1 d . . .
H33A H 0.2601 0.6911 1.3530 0.047 Uiso 1 1 calc R . .
H33B H 0.2562 0.7946 1.3345 0.047 Uiso 1 1 calc R . .
C34 C 0.39011(15) 0.75440(14) 1.40009(14) 0.0422(5) Uani 1 1 d . . .
H34A H 0.3658 0.7632 1.4652 0.063 Uiso 1 1 calc R . .
H34B H 0.4294 0.8056 1.3805 0.063 Uiso 1 1 calc R . .
H34C H 0.4336 0.7023 1.3986 0.063 Uiso 1 1 calc R . .
B1 B 0.16869(18) 0.50994(15) 1.22852(16) 0.0380(5) Uani 1 1 d . . .
F1 F 0.26123(9) 0.46925(8) 1.21026(10) 0.0555(4) Uani 1 1 d . . .
F2 F 0.08994(9) 0.45433(8) 1.20213(10) 0.0573(4) Uani 1 1 d . . .
F3 F 0.16144(11) 0.58612(8) 1.17659(12) 0.0688(4) Uani 1 1 d . . .
F4 F 0.16462(13) 0.52862(13) 1.32358(10) 0.0934(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.397(2) . ?
N1 C21 1.429(2) . ?
N1 C27 1.432(2) . ?
N2 C9 1.149(2) . ?
N4 C19 1.340(2) . ?
N4 C18 1.341(2) . ?
N4 C33 1.490(2) . ?
C1 C2 1.392(2) . ?
C1 C6 1.406(2) . ?
C2 C3 1.377(2) . ?
C3 C4 1.404(2) . ?
C4 C5 1.400(2) . ?
C4 C7 1.452(2) . ?
C5 C6 1.380(3) . ?
C7 C8 1.357(2) . ?
C8 C9 1.440(2) . ?
C8 C10 1.483(2) . ?
C10 C11 1.394(3) . ?
C10 C15 1.401(2) . ?
C11 C12 1.380(2) . ?
C12 C13 1.397(2) . ?
C13 C14 1.391(3) . ?
C13 C16 1.478(2) . ?
C14 C15 1.382(2) . ?
C16 C17 1.392(3) . ?
C16 C20 1.394(2) . ?
C17 C18 1.369(2) . ?
C19 C20 1.373(3) . ?
C21 C22 1.385(3) . ?
C21 C26 1.393(2) . ?
C22 C23 1.387(3) . ?
C23 C24 1.378(3) . ?
C24 C25 1.382(3) . ?
C25 C26 1.379(3) . ?
C27 C32 1.384(3) . ?
C27 C28 1.391(3) . ?
C28 C29 1.374(3) . ?
C29 C30 1.381(4) . ?
C30 C31 1.379(4) . ?
C31 C32 1.390(3) . ?
C33 C34 1.499(3) . ?
B1 F4 1.360(3) . ?
B1 F3 1.374(3) . ?
B1 F2 1.381(3) . ?
B1 F1 1.392(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C21 121.63(14) . . ?
C1 N1 C27 122.14(14) . . ?
C21 N1 C27 115.65(14) . . ?
C19 N4 C18 120.32(15) . . ?
C19 N4 C33 119.43(16) . . ?
C18 N4 C33 120.22(15) . . ?
C2 C1 N1 120.98(16) . . ?
C2 C1 C6 117.95(15) . . ?
N1 C1 C6 121.06(16) . . ?
C3 C2 C1 120.80(16) . . ?
C2 C3 C4 122.06(16) . . ?
C5 C4 C3 116.65(15) . . ?
C5 C4 C7 126.38(15) . . ?
C3 C4 C7 116.96(15) . . ?
C6 C5 C4 121.74(16) . . ?
C5 C6 C1 120.70(16) . . ?
C8 C7 C4 132.24(17) . . ?
C7 C8 C9 121.25(16) . . ?
C7 C8 C10 123.82(16) . . ?
C9 C8 C10 114.93(14) . . ?
N2 C9 C8 177.05(18) . . ?
C11 C10 C15 117.65(16) . . ?
C11 C10 C8 122.01(15) . . ?
C15 C10 C8 120.34(16) . . ?
C12 C11 C10 121.16(16) . . ?
C11 C12 C13 121.05(17) . . ?
C14 C13 C12 118.02(16) . . ?
C14 C13 C16 121.13(15) . . ?
C12 C13 C16 120.85(16) . . ?
C15 C14 C13 120.97(16) . . ?
C14 C15 C10 121.14(17) . . ?
C17 C16 C20 116.72(16) . . ?
C17 C16 C13 121.40(16) . . ?
C20 C16 C13 121.88(16) . . ?
C18 C17 C16 120.91(17) . . ?
N4 C18 C17 120.65(17) . . ?
N4 C19 C20 120.97(17) . . ?
C19 C20 C16 120.42(17) . . ?
C22 C21 C26 119.51(17) . . ?
C22 C21 N1 121.67(15) . . ?
C26 C21 N1 118.72(16) . . ?
C21 C22 C23 120.16(17) . . ?
C24 C23 C22 120.07(19) . . ?
C23 C24 C25 119.90(19) . . ?
C26 C25 C24 120.45(18) . . ?
C25 C26 C21 119.81(19) . . ?
C32 C27 C28 119.84(17) . . ?
C32 C27 N1 120.86(17) . . ?
C28 C27 N1 119.21(17) . . ?
C29 C28 C27 120.5(2) . . ?
C28 C29 C30 119.8(2) . . ?
C31 C30 C29 120.2(2) . . ?
C30 C31 C32 120.4(2) . . ?
C27 C32 C31 119.2(2) . . ?
N4 C33 C34 110.49(14) . . ?
F4 B1 F3 109.49(19) . . ?
F4 B1 F2 110.08(18) . . ?
F3 B1 F2 109.80(19) . . ?
F4 B1 F1 109.1(2) . . ?
F3 B1 F1 109.35(17) . . ?
F2 B1 F1 109.01(17) . . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.957
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.043
####################################################################### 
# 
# 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_ic19174
_database_code_depnum_ccdc_archive 'CCDC 1983094'
loop_
_audit_author_name
_audit_author_address
Liou 'National Taiwan University'
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H38 Br N3'
_chemical_formula_weight         628.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5749(6)
_cell_length_b                   9.7795(4)
_cell_length_c                   35.3728(18)
_cell_angle_alpha                84.999(4)
_cell_angle_beta                 89.387(5)
_cell_angle_gamma                82.412(4)
_cell_volume                     3270.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3679
_cell_measurement_theta_min      3.0880
_cell_measurement_theta_max      27.1700

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2496
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19095
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.1436
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         27.50
_reflns_number_total             13990
_reflns_number_gt                8199
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13990
_refine_ls_number_parameters     794
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1544
_refine_ls_R_factor_gt           0.0899
_refine_ls_wR_factor_ref         0.2542
_refine_ls_wR_factor_gt          0.2015
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.7670(6) 0.1462(5) 0.83974(15) 0.0399(13) Uani 1 1 d . . .
N2 N 0.0571(6) 0.3849(6) 0.88686(17) 0.0509(15) Uani 1 1 d . . .
N3 N -0.1870(5) 1.0606(5) 1.07800(14) 0.0346(12) Uani 1 1 d . . .
C1 C 0.6653(6) 0.2267(6) 0.86090(17) 0.0334(14) Uani 1 1 d . . .
C2 C 0.7036(6) 0.3264(6) 0.88293(17) 0.0359(14) Uani 1 1 d . . .
H2A H 0.7985 0.3449 0.8832 0.043 Uiso 1 1 calc R . .
C3 C 0.6019(6) 0.3993(6) 0.90469(17) 0.0345(14) Uani 1 1 d . . .
H3A H 0.6292 0.4673 0.9197 0.041 Uiso 1 1 calc R . .
C4 C 0.4605(6) 0.3756(6) 0.90509(17) 0.0343(14) Uani 1 1 d . . .
C5 C 0.4222(6) 0.2779(6) 0.88184(18) 0.0349(14) Uani 1 1 d . . .
H5A H 0.3266 0.2619 0.8809 0.042 Uiso 1 1 calc R . .
C6 C 0.5222(6) 0.2042(6) 0.86023(18) 0.0377(15) Uani 1 1 d . . .
H6A H 0.4945 0.1377 0.8448 0.045 Uiso 1 1 calc R . .
C7 C 0.3673(6) 0.4556(5) 0.93030(16) 0.0312(13) Uani 1 1 d . . .
H7A H 0.4148 0.5020 0.9477 0.037 Uiso 1 1 calc R . .
C8 C 0.2249(6) 0.4756(5) 0.93331(16) 0.0307(13) Uani 1 1 d . . .
C9 C 0.1372(6) 0.4228(6) 0.90735(18) 0.0370(14) Uani 1 1 d . . .
C10 C 0.1501(6) 0.5650(5) 0.96123(17) 0.0319(13) Uani 1 1 d . . .
C11 C 0.2202(6) 0.6040(6) 0.99202(17) 0.0343(14) Uani 1 1 d . . .
H11A H 0.3154 0.5656 0.9968 0.041 Uiso 1 1 calc R . .
C12 C 0.1538(6) 0.6976(6) 1.01581(18) 0.0349(14) Uani 1 1 d . . .
H12A H 0.2048 0.7252 1.0361 0.042 Uiso 1 1 calc R . .
C13 C 0.0125(6) 0.7518(5) 1.01009(17) 0.0313(13) Uani 1 1 d . . .
C14 C -0.0602(6) 0.7071(6) 0.98086(17) 0.0356(14) Uani 1 1 d . . .
H14A H -0.1577 0.7391 0.9776 0.043 Uiso 1 1 calc R . .
C15 C 0.0070(6) 0.6165(5) 0.95634(17) 0.0332(13) Uani 1 1 d . . .
H15A H -0.0443 0.5890 0.9361 0.040 Uiso 1 1 calc R . .
C16 C -0.0559(6) 0.8573(6) 1.03455(17) 0.0319(13) Uani 1 1 d . . .
C17 C -0.2038(7) 0.8836(6) 1.03776(17) 0.0379(15) Uani 1 1 d . . .
H17A H -0.2614 0.8302 1.0250 0.046 Uiso 1 1 calc R . .
C18 C -0.2646(6) 0.9850(6) 1.05908(17) 0.0353(14) Uani 1 1 d . . .
H18A H -0.3645 1.0024 1.0605 0.042 Uiso 1 1 calc R . .
C19 C -0.0449(6) 1.0356(6) 1.07674(17) 0.0354(14) Uani 1 1 d . . .
H19A H 0.0095 1.0881 1.0908 0.042 Uiso 1 1 calc R . .
C20 C 0.0217(7) 0.9360(6) 1.05557(17) 0.0364(14) Uani 1 1 d . . .
H20A H 0.1218 0.9201 1.0551 0.044 Uiso 1 1 calc R . .
C21 C -0.2570(6) 1.1768(5) 1.09940(17) 0.0352(14) Uani 1 1 d . . .
H21A H -0.1842 1.2310 1.1076 0.042 Uiso 1 1 calc R . .
H21B H -0.3223 1.2392 1.0821 0.042 Uiso 1 1 calc R . .
C22 C -0.3369(8) 1.1296(7) 1.1333(2) 0.055(2) Uani 1 1 d . . .
H22A H -0.2726 1.0652 1.1504 0.067 Uiso 1 1 calc R . .
H22B H -0.4123 1.0785 1.1251 0.067 Uiso 1 1 calc R . .
C23 C -0.4020(10) 1.2492(10) 1.1549(3) 0.082(3) Uani 1 1 d . . .
H23A H -0.4271 1.3296 1.1361 0.099 Uiso 1 1 calc R . .
H23B H -0.4914 1.2239 1.1660 0.099 Uiso 1 1 calc R . .
C24 C -0.333(2) 1.2904(14) 1.1814(5) 0.255(13) Uani 1 1 d . . .
H24A H -0.2398 1.3055 1.1706 0.306 Uiso 1 1 calc R . .
H24B H -0.3156 1.2112 1.2010 0.306 Uiso 1 1 calc R . .
C25 C -0.386(2) 1.4221(13) 1.2033(4) 0.159(7) Uani 1 1 d . . .
H25A H -0.3038 1.4577 1.2137 0.191 Uiso 1 1 calc R . .
H25B H -0.4341 1.4956 1.1851 0.191 Uiso 1 1 calc R . .
C26 C -0.4742(17) 1.3960(12) 1.2314(4) 0.142(6) Uani 1 1 d . . .
H26A H -0.4314 1.3152 1.2482 0.170 Uiso 1 1 calc R . .
H26B H -0.5626 1.3726 1.2209 0.170 Uiso 1 1 calc R . .
C27 C -0.5081(11) 1.5236(13) 1.2551(3) 0.117(4) Uani 1 1 d . . .
H27A H -0.5763 1.5034 1.2750 0.176 Uiso 1 1 calc R . .
H27B H -0.5481 1.6042 1.2384 0.176 Uiso 1 1 calc R . .
H27C H -0.4214 1.5434 1.2667 0.176 Uiso 1 1 calc R . .
C28 C 0.8748(7) 0.2121(6) 0.82121(17) 0.0365(14) Uani 1 1 d . . .
C29 C 0.8427(7) 0.3408(6) 0.80076(18) 0.0426(16) Uani 1 1 d . . .
H29A H 0.7481 0.3849 0.8000 0.051 Uiso 1 1 calc R . .
C30 C 0.9458(8) 0.4051(7) 0.78169(19) 0.0520(19) Uani 1 1 d . . .
H30A H 0.9221 0.4925 0.7678 0.062 Uiso 1 1 calc R . .
C31 C 1.0857(9) 0.3409(9) 0.7829(2) 0.064(2) Uani 1 1 d . . .
H31A H 1.1577 0.3843 0.7700 0.077 Uiso 1 1 calc R . .
C32 C 1.1171(9) 0.2147(9) 0.8031(2) 0.072(3) Uani 1 1 d . . .
H32A H 1.2113 0.1694 0.8038 0.086 Uiso 1 1 calc R . .
C33 C 1.0143(7) 0.1541(7) 0.8221(2) 0.0505(18) Uani 1 1 d . . .
H33A H 1.0395 0.0681 0.8366 0.061 Uiso 1 1 calc R . .
C34 C 0.7774(7) 0.0000(6) 0.84385(17) 0.0391(15) Uani 1 1 d . . .
C35 C 0.8344(10) -0.0774(7) 0.8147(2) 0.069(3) Uani 1 1 d . . .
H35A H 0.8642 -0.0319 0.7918 0.083 Uiso 1 1 calc R . .
C36 C 0.8474(11) -0.2205(7) 0.8192(2) 0.079(3) Uani 1 1 d . . .
H36A H 0.8879 -0.2716 0.7993 0.095 Uiso 1 1 calc R . .
C37 C 0.8043(9) -0.2912(7) 0.8514(2) 0.059(2) Uani 1 1 d . . .
H37A H 0.8139 -0.3895 0.8539 0.071 Uiso 1 1 calc R . .
C38 C 0.7464(7) -0.2158(6) 0.8802(2) 0.0459(17) Uani 1 1 d . . .
H38A H 0.7151 -0.2626 0.9028 0.055 Uiso 1 1 calc R . .
C39 C 0.7332(7) -0.0716(6) 0.87666(17) 0.0381(15) Uani 1 1 d . . .
H39A H 0.6935 -0.0214 0.8969 0.046 Uiso 1 1 calc R . .
N4 N 0.7694(5) -0.4534(4) 0.66034(15) 0.0360(12) Uani 1 1 d . . .
N5 N 0.0590(6) -0.1876(6) 0.61247(17) 0.0485(15) Uani 1 1 d . . .
N6 N -0.1863(5) 0.6089(4) 0.42224(14) 0.0334(11) Uani 1 1 d . . .
C40 C 0.6669(6) -0.3613(6) 0.63942(17) 0.0327(13) Uani 1 1 d . . .
C41 C 0.5248(6) -0.3844(6) 0.63966(18) 0.0358(14) Uani 1 1 d . . .
H41A H 0.4972 -0.4610 0.6549 0.043 Uiso 1 1 calc R . .
C42 C 0.4248(6) -0.2976(6) 0.61807(17) 0.0349(14) Uani 1 1 d . . .
H42A H 0.3294 -0.3150 0.6188 0.042 Uiso 1 1 calc R . .
C43 C 0.4628(6) -0.1833(5) 0.59494(17) 0.0314(13) Uani 1 1 d . . .
C44 C 0.6039(6) -0.1602(6) 0.59536(17) 0.0340(14) Uani 1 1 d . . .
H44A H 0.6312 -0.0827 0.5804 0.041 Uiso 1 1 calc R . .
C45 C 0.7065(6) -0.2478(6) 0.61717(17) 0.0351(14) Uani 1 1 d . . .
H45A H 0.8017 -0.2300 0.6168 0.042 Uiso 1 1 calc R . .
C46 C 0.3694(6) -0.0880(5) 0.56972(17) 0.0322(13) Uani 1 1 d . . .
H46A H 0.4168 -0.0312 0.5521 0.039 Uiso 1 1 calc R . .
C47 C 0.2264(6) -0.0656(5) 0.56682(16) 0.0302(13) Uani 1 1 d . . .
C48 C 0.1365(6) -0.1368(6) 0.59220(18) 0.0351(14) Uani 1 1 d . . .
C49 C 0.1519(6) 0.0398(5) 0.53893(17) 0.0304(13) Uani 1 1 d . . .
C50 C 0.2235(6) 0.0996(6) 0.50833(17) 0.0341(14) Uani 1 1 d . . .
H50A H 0.3191 0.0654 0.5036 0.041 Uiso 1 1 calc R . .
C51 C 0.1553(6) 0.2089(6) 0.48484(17) 0.0340(14) Uani 1 1 d . . .
H51A H 0.2059 0.2502 0.4646 0.041 Uiso 1 1 calc R . .
C52 C 0.0149(6) 0.2589(6) 0.49031(17) 0.0327(13) Uani 1 1 d . . .
C53 C -0.0587(6) 0.1946(5) 0.51951(17) 0.0326(13) Uani 1 1 d . . .
H53A H -0.1562 0.2244 0.5229 0.039 Uiso 1 1 calc R . .
C54 C 0.0091(6) 0.0880(6) 0.54342(17) 0.0327(13) Uani 1 1 d . . .
H54A H -0.0424 0.0464 0.5634 0.039 Uiso 1 1 calc R . .
C55 C -0.0547(6) 0.3792(5) 0.46561(16) 0.0297(13) Uani 1 1 d . . .
C56 C -0.2032(6) 0.4075(5) 0.46321(17) 0.0317(13) Uani 1 1 d . . .
H56A H -0.2603 0.3464 0.4763 0.038 Uiso 1 1 calc R . .
C57 C -0.2641(6) 0.5226(6) 0.44210(17) 0.0353(14) Uani 1 1 d . . .
H57A H -0.3640 0.5425 0.4414 0.042 Uiso 1 1 calc R . .
C58 C -0.0446(6) 0.5823(6) 0.42316(18) 0.0362(14) Uani 1 1 d . . .
H58A H 0.0094 0.6426 0.4086 0.043 Uiso 1 1 calc R . .
C59 C 0.0229(6) 0.4706(5) 0.44457(16) 0.0331(13) Uani 1 1 d . . .
H59A H 0.1229 0.4551 0.4452 0.040 Uiso 1 1 calc R . .
C60 C -0.2574(7) 0.7356(6) 0.40013(18) 0.0393(15) Uani 1 1 d . . .
H60A H -0.1854 0.7937 0.3904 0.047 Uiso 1 1 calc R . .
H60B H -0.3210 0.7900 0.4172 0.047 Uiso 1 1 calc R . .
C61 C -0.3406(8) 0.7016(6) 0.36745(19) 0.0508(18) Uani 1 1 d . . .
H61A H -0.4089 0.6391 0.3770 0.061 Uiso 1 1 calc R . .
H61B H -0.2760 0.6516 0.3497 0.061 Uiso 1 1 calc R . .
C62 C -0.4212(9) 0.8313(7) 0.3457(2) 0.063(2) Uani 1 1 d . . .
H62A H -0.4966 0.8025 0.3304 0.076 Uiso 1 1 calc R . .
H62B H -0.4668 0.8930 0.3643 0.076 Uiso 1 1 calc R . .
C63 C -0.3318(11) 0.9091(11) 0.3205(3) 0.113(4) Uani 1 1 d . . .
H63A H -0.2872 0.8481 0.3017 0.136 Uiso 1 1 calc R . .
H63B H -0.2557 0.9373 0.3357 0.136 Uiso 1 1 calc R . .
C64 C -0.4152(14) 1.0407(10) 0.2993(3) 0.120(4) Uani 1 1 d . . .
H64A H -0.4593 1.1012 0.3183 0.144 Uiso 1 1 calc R . .
H64B H -0.3477 1.0924 0.2844 0.144 Uiso 1 1 calc R . .
C65 C -0.5280(11) 1.0125(9) 0.2729(3) 0.083(3) Uani 1 1 d . . .
H65A H -0.5790 1.1022 0.2624 0.100 Uiso 1 1 calc R . .
H65B H -0.5963 0.9623 0.2878 0.100 Uiso 1 1 calc R . .
C66 C -0.4765(16) 0.9295(13) 0.2402(3) 0.149(6) Uani 1 1 d . . .
H66A H -0.5571 0.9147 0.2249 0.224 Uiso 1 1 calc R . .
H66B H -0.4265 0.8398 0.2501 0.224 Uiso 1 1 calc R . .
H66C H -0.4124 0.9802 0.2244 0.224 Uiso 1 1 calc R . .
C67 C 0.8743(6) -0.3949(6) 0.67941(17) 0.0342(14) Uani 1 1 d . . .
C68 C 0.8362(8) -0.2811(6) 0.69982(18) 0.0440(16) Uani 1 1 d . . .
H68A H 0.7398 -0.2440 0.7017 0.053 Uiso 1 1 calc R . .
C69 C 0.9389(9) -0.2209(7) 0.7176(2) 0.055(2) Uani 1 1 d . . .
H69A H 0.9121 -0.1413 0.7309 0.066 Uiso 1 1 calc R . .
C70 C 1.0804(9) -0.2759(8) 0.7162(2) 0.063(2) Uani 1 1 d . . .
H70A H 1.1504 -0.2370 0.7290 0.075 Uiso 1 1 calc R . .
C71 C 1.1158(8) -0.3888(8) 0.6955(2) 0.059(2) Uani 1 1 d . . .
H71A H 1.2122 -0.4260 0.6937 0.070 Uiso 1 1 calc R . .
C72 C 1.0181(7) -0.4489(7) 0.67762(19) 0.0450(16) Uani 1 1 d . . .
H72A H 1.0465 -0.5272 0.6639 0.054 Uiso 1 1 calc R . .
C73 C 0.7831(6) -0.5979(6) 0.65668(17) 0.0334(14) Uani 1 1 d . . .
C74 C 0.8438(7) -0.6917(6) 0.6860(2) 0.0490(18) Uani 1 1 d . . .
H74A H 0.8696 -0.6593 0.7092 0.059 Uiso 1 1 calc R . .
C75 C 0.8659(8) -0.8318(6) 0.6811(2) 0.055(2) Uani 1 1 d . . .
H75A H 0.9115 -0.8945 0.7005 0.066 Uiso 1 1 calc R . .
C76 C 0.8224(8) -0.8824(6) 0.6482(2) 0.0502(18) Uani 1 1 d . . .
H76A H 0.8373 -0.9788 0.6452 0.060 Uiso 1 1 calc R . .
C77 C 0.7578(7) -0.7907(6) 0.62024(19) 0.0406(15) Uani 1 1 d . . .
H77A H 0.7249 -0.8244 0.5980 0.049 Uiso 1 1 calc R . .
C78 C 0.7397(6) -0.6494(6) 0.62383(18) 0.0342(14) Uani 1 1 d . . .
H78A H 0.6975 -0.5872 0.6038 0.041 Uiso 1 1 calc R . .
Br1 Br 0.54436(7) -0.25624(6) 0.97411(2) 0.0309(2) Uani 0.8251(15) 1 d P A 1
Br2 Br 0.45308(7) 0.77203(6) 0.47307(2) 0.0310(2) Uani 0.8251(15) 1 d P A 1
Br1' Br 0.3784(5) 0.4567(4) 0.45922(13) 0.0601(14) Uani 0.1749(15) 1 d P A 2
Br2' Br 0.6245(5) 0.0667(4) 0.95912(13) 0.0589(14) Uani 0.1749(15) 1 d P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C28 1.413(8) . ?
N1 C34 1.415(7) . ?
N1 C1 1.419(7) . ?
N2 C9 1.177(8) . ?
N3 C18 1.337(7) . ?
N3 C19 1.352(7) . ?
N3 C21 1.501(7) . ?
C1 C2 1.387(8) . ?
C1 C6 1.418(8) . ?
C2 C3 1.395(8) . ?
C3 C4 1.403(8) . ?
C4 C5 1.400(8) . ?
C4 C7 1.458(7) . ?
C5 C6 1.385(8) . ?
C7 C8 1.356(8) . ?
C8 C9 1.424(8) . ?
C8 C10 1.491(8) . ?
C10 C11 1.392(8) . ?
C10 C15 1.403(8) . ?
C11 C12 1.386(8) . ?
C12 C13 1.397(8) . ?
C13 C14 1.386(8) . ?
C13 C16 1.486(8) . ?
C14 C15 1.387(8) . ?
C16 C20 1.400(8) . ?
C16 C17 1.411(8) . ?
C17 C18 1.364(8) . ?
C19 C20 1.367(8) . ?
C21 C22 1.487(9) . ?
C22 C23 1.514(10) . ?
C23 C24 1.276(16) . ?
C24 C25 1.585(17) . ?
C25 C26 1.327(17) . ?
C26 C27 1.559(16) . ?
C28 C33 1.380(9) . ?
C28 C29 1.395(8) . ?
C29 C30 1.379(9) . ?
C30 C31 1.402(10) . ?
C31 C32 1.370(10) . ?
C32 C33 1.357(10) . ?
C34 C39 1.394(8) . ?
C34 C35 1.396(8) . ?
C35 C36 1.384(9) . ?
C36 C37 1.369(10) . ?
C37 C38 1.379(9) . ?
C38 C39 1.394(8) . ?
N4 C40 1.410(7) . ?
N4 C73 1.419(7) . ?
N4 C67 1.422(8) . ?
N5 C48 1.155(7) . ?
N6 C57 1.346(7) . ?
N6 C58 1.347(7) . ?
N6 C60 1.494(7) . ?
C40 C45 1.396(8) . ?
C40 C41 1.408(8) . ?
C41 C42 1.382(8) . ?
C42 C43 1.411(8) . ?
C43 C44 1.400(8) . ?
C43 C46 1.454(8) . ?
C44 C45 1.405(8) . ?
C46 C47 1.361(8) . ?
C47 C48 1.437(8) . ?
C47 C49 1.480(8) . ?
C49 C54 1.398(7) . ?
C49 C50 1.401(8) . ?
C50 C51 1.390(8) . ?
C51 C52 1.386(8) . ?
C52 C53 1.395(8) . ?
C52 C55 1.489(8) . ?
C53 C54 1.379(8) . ?
C55 C59 1.397(8) . ?
C55 C56 1.415(8) . ?
C56 C57 1.362(7) . ?
C58 C59 1.365(8) . ?
C60 C61 1.496(9) . ?
C61 C62 1.543(9) . ?
C62 C63 1.464(11) . ?
C63 C64 1.560(12) . ?
C64 C65 1.503(14) . ?
C65 C66 1.510(13) . ?
C67 C68 1.386(8) . ?
C67 C72 1.411(8) . ?
C68 C69 1.393(9) . ?
C69 C70 1.392(11) . ?
C70 C71 1.380(11) . ?
C71 C72 1.357(9) . ?
C73 C78 1.394(8) . ?
C73 C74 1.401(8) . ?
C74 C75 1.384(8) . ?
C75 C76 1.392(10) . ?
C76 C77 1.370(9) . ?
C77 C78 1.387(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 N1 C34 120.3(5) . . ?
C28 N1 C1 118.4(5) . . ?
C34 N1 C1 120.0(5) . . ?
C18 N3 C19 120.0(5) . . ?
C18 N3 C21 120.3(5) . . ?
C19 N3 C21 119.7(5) . . ?
C2 C1 C6 118.9(5) . . ?
C2 C1 N1 121.2(6) . . ?
C6 C1 N1 119.9(5) . . ?
C1 C2 C3 119.6(6) . . ?
C2 C3 C4 122.1(6) . . ?
C5 C4 C3 117.8(5) . . ?
C5 C4 C7 126.2(6) . . ?
C3 C4 C7 116.0(5) . . ?
C6 C5 C4 120.7(6) . . ?
C5 C6 C1 120.8(6) . . ?
C8 C7 C4 131.5(6) . . ?
C7 C8 C9 121.5(5) . . ?
C7 C8 C10 122.5(5) . . ?
C9 C8 C10 115.7(5) . . ?
N2 C9 C8 175.4(6) . . ?
C11 C10 C15 118.0(5) . . ?
C11 C10 C8 121.5(5) . . ?
C15 C10 C8 120.5(6) . . ?
C12 C11 C10 121.3(6) . . ?
C11 C12 C13 120.4(6) . . ?
C14 C13 C12 118.6(5) . . ?
C14 C13 C16 121.4(5) . . ?
C12 C13 C16 120.0(5) . . ?
C13 C14 C15 121.1(6) . . ?
C14 C15 C10 120.5(6) . . ?
C20 C16 C17 116.3(5) . . ?
C20 C16 C13 122.3(5) . . ?
C17 C16 C13 121.4(5) . . ?
C18 C17 C16 120.4(6) . . ?
N3 C18 C17 121.5(6) . . ?
N3 C19 C20 121.0(6) . . ?
C19 C20 C16 120.7(6) . . ?
C22 C21 N3 113.6(5) . . ?
C21 C22 C23 112.2(6) . . ?
C24 C23 C22 119.9(11) . . ?
C23 C24 C25 123.8(15) . . ?
C26 C25 C24 113.2(14) . . ?
C25 C26 C27 110.9(12) . . ?
C33 C28 C29 117.0(6) . . ?
C33 C28 N1 122.7(6) . . ?
C29 C28 N1 120.3(6) . . ?
C30 C29 C28 121.1(7) . . ?
C29 C30 C31 119.7(7) . . ?
C32 C31 C30 119.1(7) . . ?
C33 C32 C31 120.2(7) . . ?
C32 C33 C28 122.8(7) . . ?
C39 C34 C35 117.8(6) . . ?
C39 C34 N1 122.0(5) . . ?
C35 C34 N1 120.2(5) . . ?
C36 C35 C34 119.9(7) . . ?
C37 C36 C35 122.5(7) . . ?
C36 C37 C38 118.1(6) . . ?
C37 C38 C39 120.8(6) . . ?
C34 C39 C38 120.9(6) . . ?
C40 N4 C73 120.8(5) . . ?
C40 N4 C67 117.4(5) . . ?
C73 N4 C67 120.8(5) . . ?
C57 N6 C58 119.9(5) . . ?
C57 N6 C60 119.8(5) . . ?
C58 N6 C60 120.3(5) . . ?
C45 C40 C41 119.1(5) . . ?
C45 C40 N4 120.0(5) . . ?
C41 C40 N4 120.9(5) . . ?
C42 C41 C40 121.2(5) . . ?
C41 C42 C43 120.7(6) . . ?
C44 C43 C42 117.6(5) . . ?
C44 C43 C46 116.2(5) . . ?
C42 C43 C46 126.1(6) . . ?
C43 C44 C45 122.2(5) . . ?
C40 C45 C44 119.2(6) . . ?
C47 C46 C43 131.6(6) . . ?
C46 C47 C48 122.4(5) . . ?
C46 C47 C49 122.6(5) . . ?
C48 C47 C49 115.0(5) . . ?
N5 C48 C47 176.3(6) . . ?
C54 C49 C50 117.9(5) . . ?
C54 C49 C47 120.9(5) . . ?
C50 C49 C47 121.2(5) . . ?
C51 C50 C49 120.2(6) . . ?
C52 C51 C50 121.3(6) . . ?
C51 C52 C53 118.5(5) . . ?
C51 C52 C55 120.3(5) . . ?
C53 C52 C55 121.1(5) . . ?
C54 C53 C52 120.5(5) . . ?
C53 C54 C49 121.5(6) . . ?
C59 C55 C56 117.1(5) . . ?
C59 C55 C52 121.9(5) . . ?
C56 C55 C52 121.0(5) . . ?
C57 C56 C55 119.8(5) . . ?
N6 C57 C56 121.6(6) . . ?
N6 C58 C59 121.4(6) . . ?
C58 C59 C55 120.2(6) . . ?
N6 C60 C61 112.3(5) . . ?
C60 C61 C62 112.8(6) . . ?
C63 C62 C61 113.7(7) . . ?
C62 C63 C64 112.7(9) . . ?
C65 C64 C63 114.8(9) . . ?
C64 C65 C66 115.3(10) . . ?
C68 C67 C72 118.6(6) . . ?
C68 C67 N4 120.0(6) . . ?
C72 C67 N4 121.4(5) . . ?
C67 C68 C69 120.1(7) . . ?
C70 C69 C68 120.9(7) . . ?
C71 C70 C69 117.8(7) . . ?
C72 C71 C70 122.5(8) . . ?
C71 C72 C67 119.9(7) . . ?
C78 C73 C74 118.7(5) . . ?
C78 C73 N4 121.2(5) . . ?
C74 C73 N4 120.1(6) . . ?
C75 C74 C73 119.6(7) . . ?
C74 C75 C76 121.2(6) . . ?
C77 C76 C75 118.8(6) . . ?
C76 C77 C78 121.0(6) . . ?
C77 C78 C73 120.5(6) . . ?

_diffrn_measured_fraction_theta_max 0.930
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.930
_refine_diff_density_max         2.042
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.113
####################################################################### 
# 
# 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_ic19176
_database_code_depnum_ccdc_archive 'CCDC 1983091'
loop_
_audit_author_name
_audit_author_address
Liou 'National Taiwan University'
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H42 Br N3 O2'
_chemical_formula_weight         688.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

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

_cell_length_a                   14.1460(3)
_cell_length_b                   10.3836(2)
_cell_length_c                   25.5561(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.051(2)
_cell_angle_gamma                90.00
_cell_volume                     3625.07(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5835
_cell_measurement_theta_min      2.9840
_cell_measurement_theta_max      27.4910

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2496
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17089
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7982
_reflns_number_gt                5980
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0479P)²+1.5782P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7982
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.532484(18) 1.28705(2) 0.340001(10) 0.03560(9) Uani 1 1 d . . .
O1 O 0.98646(14) -0.12989(19) 0.93171(8) 0.0518(5) Uani 1 1 d . . .
O2 O 0.81066(15) 0.6753(2) 1.04678(8) 0.0532(5) Uani 1 1 d . . .
N1 N 0.81251(15) 0.3491(2) 0.87373(8) 0.0367(5) Uani 1 1 d . . .
N2 N 0.6962(2) 0.2029(2) 0.59787(10) 0.0516(6) Uani 1 1 d . . .
N3 N 0.47971(14) 0.8915(2) 0.31747(8) 0.0322(5) Uani 1 1 d . . .
C1 C 0.77671(17) 0.3818(2) 0.81972(9) 0.0311(5) Uani 1 1 d . . .
C2 C 0.80222(18) 0.3097(3) 0.77876(10) 0.0366(6) Uani 1 1 d . . .
H2A H 0.8424 0.2356 0.7883 0.044 Uiso 1 1 calc R . .
C3 C 0.76984(18) 0.3449(3) 0.72529(10) 0.0362(6) Uani 1 1 d . . .
H3A H 0.7881 0.2944 0.6985 0.043 Uiso 1 1 calc R . .
C4 C 0.71050(16) 0.4536(2) 0.70923(9) 0.0298(5) Uani 1 1 d . . .
C5 C 0.68384(17) 0.5230(2) 0.75010(9) 0.0321(5) Uani 1 1 d . . .
H5A H 0.6430 0.5965 0.7405 0.039 Uiso 1 1 calc R . .
C6 C 0.71517(17) 0.4879(2) 0.80387(10) 0.0336(6) Uani 1 1 d . . .
H6A H 0.6947 0.5365 0.8305 0.040 Uiso 1 1 calc R . .
C7 C 0.67887(16) 0.5033(2) 0.65422(9) 0.0314(5) Uani 1 1 d . . .
H7A H 0.6604 0.5915 0.6522 0.038 Uiso 1 1 calc R . .
C8 C 0.67089(16) 0.4475(2) 0.60556(9) 0.0295(5) Uani 1 1 d . . .
C9 C 0.68747(19) 0.3116(3) 0.60172(10) 0.0361(6) Uani 1 1 d . . .
C10 C 0.64022(16) 0.5187(2) 0.55344(9) 0.0294(5) Uani 1 1 d . . .
C11 C 0.65391(18) 0.4684(3) 0.50556(10) 0.0366(6) Uani 1 1 d . . .
H11A H 0.6819 0.3852 0.5058 0.044 Uiso 1 1 calc R . .
C12 C 0.62748(18) 0.5374(3) 0.45729(10) 0.0369(6) Uani 1 1 d . . .
H12A H 0.6364 0.5003 0.4249 0.044 Uiso 1 1 calc R . .
C13 C 0.58842(17) 0.6593(2) 0.45612(9) 0.0306(5) Uani 1 1 d . . .
C14 C 0.5710(2) 0.7080(3) 0.50370(10) 0.0398(6) Uani 1 1 d . . .
H14A H 0.5419 0.7905 0.5033 0.048 Uiso 1 1 calc R . .
C15 C 0.5952(2) 0.6388(3) 0.55111(10) 0.0399(6) Uani 1 1 d . . .
H15A H 0.5811 0.6731 0.5827 0.048 Uiso 1 1 calc R . .
C16 C 0.55894(17) 0.7376(2) 0.40626(9) 0.0289(5) Uani 1 1 d . . .
C17 C 0.52262(17) 0.6846(3) 0.35466(9) 0.0322(5) Uani 1 1 d . . .
H17A H 0.5256 0.5942 0.3496 0.039 Uiso 1 1 calc R . .
C18 C 0.48269(18) 0.7630(2) 0.31139(10) 0.0326(5) Uani 1 1 d . . .
H18A H 0.4568 0.7261 0.2766 0.039 Uiso 1 1 calc R . .
C19 C 0.52108(19) 0.9464(3) 0.36587(10) 0.0372(6) Uani 1 1 d . . .
H19A H 0.5225 1.0375 0.3692 0.045 Uiso 1 1 calc R . .
C20 C 0.56077(18) 0.8718(2) 0.40989(10) 0.0368(6) Uani 1 1 d . . .
H20A H 0.5902 0.9117 0.4436 0.044 Uiso 1 1 calc R . .
C21 C 0.85892(18) 0.2268(2) 0.88882(9) 0.0346(6) Uani 1 1 d . . .
C22 C 0.80398(18) 0.1156(3) 0.88373(10) 0.0377(6) Uani 1 1 d . . .
H22A H 0.7349 0.1196 0.8698 0.045 Uiso 1 1 calc R . .
C23 C 0.84908(19) -0.0016(3) 0.89879(11) 0.0411(6) Uani 1 1 d . . .
H23A H 0.8109 -0.0779 0.8953 0.049 Uiso 1 1 calc R . .
C24 C 0.94994(19) -0.0084(3) 0.91893(10) 0.0382(6) Uani 1 1 d . . .
C25 C 1.00506(19) 0.1027(3) 0.92502(11) 0.0429(7) Uani 1 1 d . . .
H25A H 1.0740 0.0989 0.9395 0.051 Uiso 1 1 calc R . .
C26 C 0.95926(18) 0.2203(3) 0.90982(10) 0.0412(6) Uani 1 1 d . . .
H26A H 0.9972 0.2969 0.9139 0.049 Uiso 1 1 calc R . .
C27 C 0.80698(17) 0.4342(2) 0.91693(9) 0.0332(5) Uani 1 1 d . . .
C28 C 0.76403(18) 0.3933(3) 0.95655(10) 0.0370(6) Uani 1 1 d . . .
H28A H 0.7336 0.3111 0.9534 0.044 Uiso 1 1 calc R . .
C29 C 0.76447(19) 0.4702(3) 1.00115(10) 0.0400(6) Uani 1 1 d . . .
H29A H 0.7359 0.4400 1.0286 0.048 Uiso 1 1 calc R . .
C30 C 0.80676(19) 0.5911(3) 1.00519(10) 0.0398(6) Uani 1 1 d . . .
C31 C 0.8484(2) 0.6340(3) 0.96475(11) 0.0470(7) Uani 1 1 d . . .
H31A H 0.8763 0.7177 0.9670 0.056 Uiso 1 1 calc R . .
C32 C 0.8492(2) 0.5558(3) 0.92142(11) 0.0439(7) Uani 1 1 d . . .
H32A H 0.8790 0.5852 0.8943 0.053 Uiso 1 1 calc R . .
C33 C 0.4247(2) 0.9758(3) 0.27313(10) 0.0396(6) Uani 1 1 d . . .
H33A H 0.4116 0.9288 0.2383 0.048 Uiso 1 1 calc R . .
H33B H 0.4645 1.0527 0.2704 0.048 Uiso 1 1 calc R . .
C34 C 0.3293(2) 1.0169(3) 0.28389(13) 0.0521(8) Uani 1 1 d . . .
H34A H 0.2901 0.9393 0.2864 0.063 Uiso 1 1 calc R . .
H34B H 0.3433 1.0617 0.3193 0.063 Uiso 1 1 calc R . .
C35 C 0.2703(2) 1.1041(3) 0.24112(11) 0.0476(7) Uani 1 1 d . . .
H35A H 0.2535 1.0570 0.2062 0.057 Uiso 1 1 calc R . .
H35B H 0.3115 1.1785 0.2370 0.057 Uiso 1 1 calc R . .
C36 C 0.1776(2) 1.1541(4) 0.25169(17) 0.0872(14) Uani 1 1 d . . .
H36A H 0.1382 1.0789 0.2572 0.105 Uiso 1 1 calc R . .
H36B H 0.1955 1.2023 0.2863 0.105 Uiso 1 1 calc R . .
C37 C 0.1142(2) 1.2377(3) 0.21065(13) 0.0542(8) Uani 1 1 d . . .
H37A H 0.1542 1.3112 0.2041 0.065 Uiso 1 1 calc R . .
H37B H 0.0941 1.1884 0.1764 0.065 Uiso 1 1 calc R . .
C38 C 0.0253(3) 1.2900(6) 0.2224(2) 0.146(3) Uani 1 1 d . . .
H38A H -0.0167 1.2167 0.2268 0.175 Uiso 1 1 calc R . .
H38B H 0.0448 1.3356 0.2576 0.175 Uiso 1 1 calc R . .
C39 C -0.0341(3) 1.3785(5) 0.1822(2) 0.1009(15) Uani 1 1 d . . .
H39A H -0.0909 1.4069 0.1944 0.151 Uiso 1 1 calc R . .
H39B H -0.0565 1.3341 0.1473 0.151 Uiso 1 1 calc R . .
H39C H 0.0054 1.4534 0.1780 0.151 Uiso 1 1 calc R . .
C40 C 1.0903(2) -0.1425(3) 0.95160(13) 0.0630(9) Uani 1 1 d . . .
H40A H 1.1071 -0.2333 0.9593 0.095 Uiso 1 1 calc R . .
H40B H 1.1129 -0.0919 0.9849 0.095 Uiso 1 1 calc R . .
H40C H 1.1220 -0.1110 0.9242 0.095 Uiso 1 1 calc R . .
C41 C 0.7799(3) 0.6289(4) 1.09249(12) 0.0702(10) Uani 1 1 d . . .
H41A H 0.7860 0.6980 1.1193 0.105 Uiso 1 1 calc R . .
H41B H 0.8211 0.5560 1.1088 0.105 Uiso 1 1 calc R . .
H41C H 0.7115 0.6010 1.0807 0.105 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C24 1.370(3) . ?
O1 C40 1.430(3) . ?
O2 C30 1.367(3) . ?
O2 C41 1.432(4) . ?
N1 C1 1.383(3) . ?
N1 C27 1.431(3) . ?
N1 C21 1.436(3) . ?
N2 C9 1.142(3) . ?
N3 C18 1.345(3) . ?
N3 C19 1.350(3) . ?
N3 C33 1.482(3) . ?
C1 C6 1.398(3) . ?
C1 C2 1.408(3) . ?
C2 C3 1.373(3) . ?
C3 C4 1.403(3) . ?
C4 C5 1.399(3) . ?
C4 C7 1.455(3) . ?
C5 C6 1.379(3) . ?
C7 C8 1.350(3) . ?
C8 C9 1.438(4) . ?
C8 C10 1.486(3) . ?
C10 C11 1.389(3) . ?
C10 C15 1.394(3) . ?
C11 C12 1.391(3) . ?
C12 C13 1.378(3) . ?
C13 C14 1.396(3) . ?
C13 C16 1.477(3) . ?
C14 C15 1.373(3) . ?
C16 C20 1.397(3) . ?
C16 C17 1.398(3) . ?
C17 C18 1.372(3) . ?
C19 C20 1.361(3) . ?
C21 C22 1.379(4) . ?
C21 C26 1.383(3) . ?
C22 C23 1.382(4) . ?
C23 C24 1.387(3) . ?
C24 C25 1.378(4) . ?
C25 C26 1.390(4) . ?
C27 C28 1.376(3) . ?
C27 C32 1.389(4) . ?
C28 C29 1.390(4) . ?
C29 C30 1.382(4) . ?
C30 C31 1.389(4) . ?
C31 C32 1.376(4) . ?
C33 C34 1.508(4) . ?
C34 C35 1.496(4) . ?
C35 C36 1.497(4) . ?
C36 C37 1.473(4) . ?
C37 C38 1.471(5) . ?
C38 C39 1.469(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 O1 C40 117.2(2) . . ?
C30 O2 C41 117.4(2) . . ?
C1 N1 C27 122.6(2) . . ?
C1 N1 C21 120.5(2) . . ?
C27 N1 C21 116.82(19) . . ?
C18 N3 C19 120.4(2) . . ?
C18 N3 C33 121.5(2) . . ?
C19 N3 C33 117.9(2) . . ?
N1 C1 C6 121.4(2) . . ?
N1 C1 C2 120.9(2) . . ?
C6 C1 C2 117.7(2) . . ?
C3 C2 C1 121.0(2) . . ?
C2 C3 C4 121.7(2) . . ?
C5 C4 C3 116.9(2) . . ?
C5 C4 C7 117.6(2) . . ?
C3 C4 C7 125.4(2) . . ?
C6 C5 C4 121.9(2) . . ?
C5 C6 C1 120.8(2) . . ?
C8 C7 C4 132.0(2) . . ?
C7 C8 C9 120.5(2) . . ?
C7 C8 C10 123.2(2) . . ?
C9 C8 C10 116.2(2) . . ?
N2 C9 C8 177.0(3) . . ?
C11 C10 C15 117.7(2) . . ?
C11 C10 C8 121.8(2) . . ?
C15 C10 C8 120.5(2) . . ?
C10 C11 C12 121.4(2) . . ?
C13 C12 C11 120.4(2) . . ?
C12 C13 C14 118.3(2) . . ?
C12 C13 C16 123.1(2) . . ?
C14 C13 C16 118.6(2) . . ?
C15 C14 C13 121.3(2) . . ?
C14 C15 C10 120.8(2) . . ?
C20 C16 C17 116.8(2) . . ?
C20 C16 C13 119.7(2) . . ?
C17 C16 C13 123.3(2) . . ?
C18 C17 C16 120.0(2) . . ?
N3 C18 C17 121.0(2) . . ?
N3 C19 C20 120.3(2) . . ?
C19 C20 C16 121.1(2) . . ?
C22 C21 C26 119.5(2) . . ?
C22 C21 N1 120.5(2) . . ?
C26 C21 N1 119.9(2) . . ?
C21 C22 C23 120.2(2) . . ?
C22 C23 C24 120.3(3) . . ?
O1 C24 C25 125.2(2) . . ?
O1 C24 C23 115.0(2) . . ?
C25 C24 C23 119.8(2) . . ?
C24 C25 C26 119.7(2) . . ?
C21 C26 C25 120.5(3) . . ?
C28 C27 C32 118.8(2) . . ?
C28 C27 N1 120.0(2) . . ?
C32 C27 N1 121.1(2) . . ?
C27 C28 C29 121.2(2) . . ?
C30 C29 C28 119.5(2) . . ?
O2 C30 C29 124.6(2) . . ?
O2 C30 C31 115.7(3) . . ?
C29 C30 C31 119.7(3) . . ?
C32 C31 C30 120.2(3) . . ?
C31 C32 C27 120.7(3) . . ?
N3 C33 C34 110.2(2) . . ?
C35 C34 C33 113.3(2) . . ?
C34 C35 C36 115.2(3) . . ?
C37 C36 C35 118.4(3) . . ?
C38 C37 C36 117.9(3) . . ?
C39 C38 C37 116.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.957
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.056
####################################################################### 
# 
# 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_ic19225
_database_code_depnum_ccdc_archive 'CCDC 1983093'
loop_
_audit_author_name
_audit_author_address
Liou 'National Taiwan University'
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H38 B F4 N3'
_chemical_formula_weight         635.53

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0994(2)
_cell_length_b                   18.0030(8)
_cell_length_c                   19.7095(6)
_cell_angle_alpha                102.494(3)
_cell_angle_beta                 94.039(2)
_cell_angle_gamma                103.958(2)
_cell_volume                     3366.85(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6901
_cell_measurement_theta_min      3.0570
_cell_measurement_theta_max      28.4760

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2496
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23237
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.50
_reflns_number_total             14560
_reflns_number_gt                8682
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0817P)²+3.8808P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14560
_refine_ls_number_parameters     847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_ref         0.2218
_refine_ls_wR_factor_gt          0.1754
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3797(3) 0.20206(16) -0.44029(13) 0.0389(6) Uani 1 1 d . . .
N2 N -0.0918(3) 0.0994(2) -0.23365(16) 0.0581(9) Uani 1 1 d . . .
N3 N 0.0807(3) 0.10237(17) 0.27331(13) 0.0396(6) Uani 1 1 d . . .
C1 C 0.3430(3) 0.17731(19) -0.37895(17) 0.0371(7) Uani 1 1 d . . .
C2 C 0.2499(3) 0.20872(19) -0.34096(16) 0.0360(7) Uani 1 1 d . . .
H2A H 0.2089 0.2449 -0.3574 0.043 Uiso 1 1 calc R . .
C3 C 0.2167(3) 0.18799(19) -0.27997(16) 0.0357(7) Uani 1 1 d . . .
H3A H 0.1519 0.2094 -0.2551 0.043 Uiso 1 1 calc R . .
C4 C 0.2771(3) 0.13574(19) -0.25391(17) 0.0368(7) Uani 1 1 d . . .
C5 C 0.3706(3) 0.1047(2) -0.29222(18) 0.0458(8) Uani 1 1 d . . .
H5A H 0.4135 0.0695 -0.2753 0.055 Uiso 1 1 calc R . .
C6 C 0.4019(3) 0.1242(2) -0.35416(18) 0.0446(8) Uani 1 1 d . . .
H6A H 0.4639 0.1013 -0.3801 0.053 Uiso 1 1 calc R . .
C7 C 0.2524(3) 0.11777(19) -0.18637(17) 0.0393(7) Uani 1 1 d . . .
H7A H 0.3284 0.1104 -0.1599 0.047 Uiso 1 1 calc R . .
C8 C 0.1346(3) 0.11040(18) -0.15713(16) 0.0344(7) Uani 1 1 d . . .
C9 C 0.0094(3) 0.1066(2) -0.19932(17) 0.0401(8) Uani 1 1 d . . .
C10 C 0.1219(3) 0.10323(18) -0.08431(16) 0.0331(7) Uani 1 1 d . . .
C11 C 0.2297(3) 0.0939(2) -0.04184(18) 0.0468(9) Uani 1 1 d . . .
H11A H 0.3115 0.0882 -0.0610 0.056 Uiso 1 1 calc R . .
C12 C 0.2206(3) 0.0928(2) 0.02734(18) 0.0439(8) Uani 1 1 d . . .
H12A H 0.2964 0.0868 0.0550 0.053 Uiso 1 1 calc R . .
C13 C 0.1023(3) 0.10022(18) 0.05747(15) 0.0314(6) Uani 1 1 d . . .
C14 C -0.0070(3) 0.10763(19) 0.01466(16) 0.0347(7) Uani 1 1 d . . .
H14A H -0.0897 0.1117 0.0334 0.042 Uiso 1 1 calc R . .
C15 C 0.0025(3) 0.10923(19) -0.05453(16) 0.0359(7) Uani 1 1 d . . .
H15A H -0.0737 0.1145 -0.0824 0.043 Uiso 1 1 calc R . .
C16 C 0.0940(3) 0.10022(18) 0.13236(16) 0.0328(7) Uani 1 1 d . . .
C17 C 0.2014(3) 0.0924(2) 0.17524(17) 0.0418(8) Uani 1 1 d . . .
H17A H 0.2830 0.0861 0.1563 0.050 Uiso 1 1 calc R . .
C18 C 0.1929(3) 0.0936(2) 0.24417(17) 0.0422(8) Uani 1 1 d . . .
H18A H 0.2688 0.0881 0.2721 0.051 Uiso 1 1 calc R . .
C19 C -0.0253(4) 0.1089(3) 0.23333(19) 0.0707(14) Uani 1 1 d . . .
H19A H -0.1062 0.1142 0.2535 0.085 Uiso 1 1 calc R . .
C20 C -0.0213(4) 0.1082(3) 0.16387(19) 0.0684(13) Uani 1 1 d . . .
H20A H -0.0990 0.1134 0.1370 0.082 Uiso 1 1 calc R . .
C21 C 0.4008(3) 0.28364(19) -0.43882(16) 0.0349(7) Uani 1 1 d . . .
C22 C 0.4752(3) 0.3404(2) -0.38087(17) 0.0407(8) Uani 1 1 d . . .
H22A H 0.5144 0.3249 -0.3427 0.049 Uiso 1 1 calc R . .
C23 C 0.4926(3) 0.4195(2) -0.37830(19) 0.0454(8) Uani 1 1 d . . .
H23A H 0.5426 0.4580 -0.3380 0.054 Uiso 1 1 calc R . .
C24 C 0.4380(3) 0.4430(2) -0.43369(19) 0.0449(8) Uani 1 1 d . . .
H24A H 0.4508 0.4975 -0.4317 0.054 Uiso 1 1 calc R . .
C25 C 0.3644(3) 0.3868(2) -0.49204(18) 0.0408(8) Uani 1 1 d . . .
H25A H 0.3272 0.4027 -0.5304 0.049 Uiso 1 1 calc R . .
C26 C 0.3450(3) 0.3077(2) -0.49468(17) 0.0366(7) Uani 1 1 d . . .
H26A H 0.2934 0.2693 -0.5347 0.044 Uiso 1 1 calc R . .
C27 C 0.3939(3) 0.1476(2) -0.50098(17) 0.0386(7) Uani 1 1 d . . .
C28 C 0.3142(4) 0.0693(2) -0.5171(2) 0.0502(9) Uani 1 1 d . . .
H28A H 0.2503 0.0520 -0.4870 0.060 Uiso 1 1 calc R . .
C29 C 0.3289(5) 0.0169(2) -0.5775(2) 0.0626(11) Uani 1 1 d . . .
H29A H 0.2762 -0.0365 -0.5878 0.075 Uiso 1 1 calc R . .
C30 C 0.4182(5) 0.0412(3) -0.6222(2) 0.0623(11) Uani 1 1 d . . .
H30A H 0.4256 0.0052 -0.6639 0.075 Uiso 1 1 calc R . .
C31 C 0.4976(4) 0.1182(3) -0.60672(18) 0.0541(10) Uani 1 1 d . . .
H31A H 0.5599 0.1352 -0.6377 0.065 Uiso 1 1 calc R . .
C32 C 0.4865(3) 0.1707(2) -0.54608(17) 0.0435(8) Uani 1 1 d . . .
H32A H 0.5430 0.2233 -0.5352 0.052 Uiso 1 1 calc R . .
C33 C 0.0778(4) 0.1035(3) 0.34915(18) 0.0545(10) Uani 1 1 d . . .
H33A H 0.0762 0.0501 0.3552 0.065 Uiso 1 1 calc R . .
H33B H 0.1643 0.1400 0.3757 0.065 Uiso 1 1 calc R . .
C34 C -0.0395(4) 0.1272(3) 0.38058(19) 0.0569(10) Uani 1 1 d . . .
H34A H -0.1258 0.0861 0.3601 0.068 Uiso 1 1 calc R . .
H34B H -0.0475 0.1769 0.3688 0.068 Uiso 1 1 calc R . .
C35 C -0.0221(4) 0.1393(3) 0.46037(19) 0.0588(10) Uani 1 1 d . . .
H35A H -0.0186 0.0889 0.4719 0.071 Uiso 1 1 calc R . .
H35B H 0.0665 0.1784 0.4805 0.071 Uiso 1 1 calc R . .
C36 C -0.1368(4) 0.1672(2) 0.49354(19) 0.0531(9) Uani 1 1 d . . .
H36A H -0.2223 0.1237 0.4804 0.064 Uiso 1 1 calc R . .
H36B H -0.1524 0.2113 0.4742 0.064 Uiso 1 1 calc R . .
C37 C -0.1095(4) 0.1947(3) 0.5730(2) 0.0540(10) Uani 1 1 d . . .
H37A H -0.0959 0.1503 0.5923 0.065 Uiso 1 1 calc R . .
H37B H -0.0230 0.2375 0.5862 0.065 Uiso 1 1 calc R . .
C38 C -0.2235(4) 0.2244(3) 0.6063(2) 0.0582(10) Uani 1 1 d . . .
H38A H -0.2354 0.2698 0.5880 0.070 Uiso 1 1 calc R . .
H38B H -0.3105 0.1822 0.5921 0.070 Uiso 1 1 calc R . .
C39 C -0.1976(5) 0.2496(3) 0.6854(2) 0.0729(13) Uani 1 1 d . . .
H39A H -0.2742 0.2690 0.7033 0.109 Uiso 1 1 calc R . .
H39B H -0.1119 0.2917 0.7000 0.109 Uiso 1 1 calc R . .
H39C H -0.1898 0.2044 0.7041 0.109 Uiso 1 1 calc R . .
N4 N 1.2666(3) 0.69441(17) 1.04074(14) 0.0416(6) Uani 1 1 d . . .
N5 N 1.2432(4) 0.4006(2) 0.74038(17) 0.0701(11) Uani 1 1 d . . .
N6 N 0.6562(2) 0.32288(15) 0.29184(13) 0.0355(6) Uani 1 1 d . . .
C40 C 1.2022(3) 0.6491(2) 0.97389(16) 0.0381(7) Uani 1 1 d . . .
C41 C 1.2312(3) 0.5774(2) 0.94410(17) 0.0400(7) Uani 1 1 d . . .
H41A H 1.2903 0.5572 0.9706 0.048 Uiso 1 1 calc R . .
C42 C 1.1746(3) 0.5360(2) 0.87690(17) 0.0401(7) Uani 1 1 d . . .
H42A H 1.1964 0.4880 0.8575 0.048 Uiso 1 1 calc R . .
C43 C 1.0855(3) 0.56335(19) 0.83635(16) 0.0363(7) Uani 1 1 d . . .
C44 C 1.0515(3) 0.6329(2) 0.86870(17) 0.0395(7) Uani 1 1 d . . .
H44A H 0.9879 0.6515 0.8436 0.047 Uiso 1 1 calc R . .
C45 C 1.1081(3) 0.6745(2) 0.93576(17) 0.0406(8) Uani 1 1 d . . .
H45A H 1.0826 0.7211 0.9562 0.049 Uiso 1 1 calc R . .
C46 C 1.0294(3) 0.52827(19) 0.76320(17) 0.0375(7) Uani 1 1 d . . .
H46A H 0.9585 0.5490 0.7470 0.045 Uiso 1 1 calc R . .
C47 C 1.0589(3) 0.47171(19) 0.71372(16) 0.0350(7) Uani 1 1 d . . .
C48 C 1.1623(4) 0.4327(2) 0.72965(17) 0.0466(8) Uani 1 1 d . . .
C49 C 0.9935(3) 0.44772(18) 0.64004(16) 0.0345(7) Uani 1 1 d . . .
C50 C 0.8687(3) 0.4637(2) 0.62193(17) 0.0419(8) Uani 1 1 d . . .
H50A H 0.8252 0.4899 0.6573 0.050 Uiso 1 1 calc R . .
C51 C 0.8082(3) 0.4417(2) 0.55315(17) 0.0396(8) Uani 1 1 d . . .
H51A H 0.7237 0.4534 0.5420 0.048 Uiso 1 1 calc R . .
C52 C 0.8679(3) 0.40248(18) 0.49948(16) 0.0325(7) Uani 1 1 d . . .
C53 C 0.9940(3) 0.38788(19) 0.51772(17) 0.0361(7) Uani 1 1 d . . .
H53A H 1.0384 0.3625 0.4823 0.043 Uiso 1 1 calc R . .
C54 C 1.0548(3) 0.40987(19) 0.58660(16) 0.0362(7) Uani 1 1 d . . .
H54A H 1.1401 0.3990 0.5977 0.043 Uiso 1 1 calc R . .
C55 C 0.7962(3) 0.37571(17) 0.42721(16) 0.0313(6) Uani 1 1 d . . .
C56 C 0.6544(3) 0.3644(2) 0.41376(17) 0.0388(7) Uani 1 1 d . . .
H56A H 0.6035 0.3749 0.4518 0.047 Uiso 1 1 calc R . .
C57 C 0.5874(3) 0.3384(2) 0.34690(18) 0.0410(8) Uani 1 1 d . . .
H57A H 0.4907 0.3312 0.3392 0.049 Uiso 1 1 calc R . .
C58 C 0.7927(3) 0.33169(19) 0.30288(17) 0.0371(7) Uani 1 1 d . . .
H58A H 0.8406 0.3194 0.2639 0.045 Uiso 1 1 calc R . .
C59 C 0.8641(3) 0.35795(19) 0.36876(17) 0.0361(7) Uani 1 1 d . . .
H59A H 0.9606 0.3642 0.3749 0.043 Uiso 1 1 calc R . .
C60 C 1.3166(3) 0.6563(2) 1.09002(16) 0.0390(7) Uani 1 1 d . . .
C61 C 1.2285(3) 0.5946(2) 1.10917(18) 0.0442(8) Uani 1 1 d . . .
H61A H 1.1340 0.5781 1.0903 0.053 Uiso 1 1 calc R . .
C62 C 1.2774(4) 0.5571(2) 1.15541(19) 0.0503(9) Uani 1 1 d . . .
H62A H 1.2168 0.5144 1.1679 0.060 Uiso 1 1 calc R . .
C63 C 1.4147(4) 0.5813(2) 1.18383(19) 0.0537(10) Uani 1 1 d . . .
H63A H 1.4480 0.5553 1.2158 0.064 Uiso 1 1 calc R . .
C64 C 1.5029(4) 0.6431(2) 1.1656(2) 0.0545(10) Uani 1 1 d . . .
H64A H 1.5970 0.6599 1.1852 0.065 Uiso 1 1 calc R . .
C65 C 1.4542(3) 0.6807(2) 1.11873(19) 0.0463(8) Uani 1 1 d . . .
H65A H 1.5150 0.7233 1.1062 0.056 Uiso 1 1 calc R . .
C66 C 1.3078(3) 0.77840(19) 1.05513(16) 0.0361(7) Uani 1 1 d . . .
C67 C 1.3471(3) 0.8174(2) 1.00307(17) 0.0392(7) Uani 1 1 d . . .
H67A H 1.3446 0.7878 0.9566 0.047 Uiso 1 1 calc R . .
C68 C 1.3898(3) 0.8988(2) 1.01862(18) 0.0425(8) Uani 1 1 d . . .
H68A H 1.4142 0.9250 0.9826 0.051 Uiso 1 1 calc R . .
C69 C 1.3972(3) 0.9421(2) 1.08631(18) 0.0429(8) Uani 1 1 d . . .
H69A H 1.4288 0.9980 1.0971 0.051 Uiso 1 1 calc R . .
C70 C 1.3586(3) 0.9040(2) 1.13834(18) 0.0434(8) Uani 1 1 d . . .
H70A H 1.3638 0.9340 1.1849 0.052 Uiso 1 1 calc R . .
C71 C 1.3121(3) 0.8225(2) 1.12325(17) 0.0414(8) Uani 1 1 d . . .
H71A H 1.2834 0.7968 1.1591 0.050 Uiso 1 1 calc R . .
C72 C 0.5781(3) 0.2918(2) 0.22044(18) 0.0430(8) Uani 1 1 d . . .
H72A H 0.5011 0.2460 0.2209 0.052 Uiso 1 1 calc R . .
H72B H 0.6394 0.2728 0.1877 0.052 Uiso 1 1 calc R . .
C73 C 0.5207(3) 0.3518(2) 0.19321(17) 0.0408(8) Uani 1 1 d . . .
H73A H 0.5970 0.3948 0.1867 0.049 Uiso 1 1 calc R . .
H73B H 0.4658 0.3750 0.2275 0.049 Uiso 1 1 calc R . .
C74 C 0.4304(3) 0.3112(2) 0.12368(18) 0.0460(8) Uani 1 1 d . . .
H74A H 0.4861 0.2864 0.0909 0.055 Uiso 1 1 calc R . .
H74B H 0.3550 0.2684 0.1314 0.055 Uiso 1 1 calc R . .
C75 C 0.3676(4) 0.3642(2) 0.08901(19) 0.0485(9) Uani 1 1 d . . .
H75A H 0.4425 0.4057 0.0790 0.058 Uiso 1 1 calc R . .
H75B H 0.3142 0.3906 0.1221 0.058 Uiso 1 1 calc R . .
C76 C 0.2740(4) 0.3203(2) 0.02128(19) 0.0479(8) Uani 1 1 d . . .
H76A H 0.1952 0.2820 0.0323 0.058 Uiso 1 1 calc R . .
H76B H 0.3254 0.2899 -0.0096 0.058 Uiso 1 1 calc R . .
C77 C 0.2180(4) 0.3717(2) -0.0190(2) 0.0516(9) Uani 1 1 d . . .
H77A H 0.1670 0.4027 0.0117 0.062 Uiso 1 1 calc R . .
H77B H 0.2961 0.4093 -0.0313 0.062 Uiso 1 1 calc R . .
C78 C 0.1236(4) 0.3247(2) -0.0853(2) 0.0588(10) Uani 1 1 d . . .
H78A H 0.0913 0.3607 -0.1091 0.088 Uiso 1 1 calc R . .
H78B H 0.0445 0.2884 -0.0733 0.088 Uiso 1 1 calc R . .
H78C H 0.1738 0.2945 -0.1163 0.088 Uiso 1 1 calc R . .
B1 B 0.6264(4) 0.1058(2) 0.2111(2) 0.0412(9) Uani 1 1 d . . .
F1 F 0.4925(2) 0.09622(16) 0.22175(12) 0.0757(8) Uani 1 1 d . . .
F2 F 0.6521(3) 0.12862(17) 0.15093(14) 0.0934(9) Uani 1 1 d . . .
F3 F 0.6625(2) 0.03663(13) 0.20774(16) 0.0799(8) Uani 1 1 d . . .
F4 F 0.7081(2) 0.16387(13) 0.26651(12) 0.0588(6) Uani 1 1 d . . .
B2 B 0.2003(4) 0.3225(3) 0.3068(2) 0.0465(10) Uani 1 1 d . . .
F5 F 0.1490(3) 0.3066(2) 0.36780(13) 0.0927(9) Uani 1 1 d . . .
F6 F 0.0896(3) 0.3167(2) 0.26220(13) 0.0947(10) Uani 1 1 d . . .
F7 F 0.2723(2) 0.26943(13) 0.28312(14) 0.0717(7) Uani 1 1 d . . .
F8 F 0.2907(3) 0.39565(15) 0.32590(19) 0.1050(11) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C27 1.414(4) . ?
N1 C1 1.419(4) . ?
N1 C21 1.426(4) . ?
N2 C9 1.149(4) . ?
N3 C19 1.327(4) . ?
N3 C18 1.333(4) . ?
N3 C33 1.493(4) . ?
C1 C2 1.392(4) . ?
C1 C6 1.393(4) . ?
C2 C3 1.374(4) . ?
C3 C4 1.401(4) . ?
C4 C5 1.396(4) . ?
C4 C7 1.460(4) . ?
C5 C6 1.378(4) . ?
C7 C8 1.349(4) . ?
C8 C9 1.442(5) . ?
C8 C10 1.480(4) . ?
C10 C11 1.391(4) . ?
C10 C15 1.395(4) . ?
C11 C12 1.377(5) . ?
C12 C13 1.393(4) . ?
C13 C14 1.392(4) . ?
C13 C16 1.484(4) . ?
C14 C15 1.380(4) . ?
C16 C17 1.380(4) . ?
C16 C20 1.381(4) . ?
C17 C18 1.363(4) . ?
C19 C20 1.370(5) . ?
C21 C22 1.385(5) . ?
C21 C26 1.397(4) . ?
C22 C23 1.380(5) . ?
C23 C24 1.380(5) . ?
C24 C25 1.383(5) . ?
C25 C26 1.379(5) . ?
C27 C32 1.389(4) . ?
C27 C28 1.400(5) . ?
C28 C29 1.390(5) . ?
C29 C30 1.368(6) . ?
C30 C31 1.380(6) . ?
C31 C32 1.384(5) . ?
C33 C34 1.485(5) . ?
C34 C35 1.532(5) . ?
C35 C36 1.506(5) . ?
C36 C37 1.520(5) . ?
C37 C38 1.514(5) . ?
C38 C39 1.511(6) . ?
N4 C40 1.408(4) . ?
N4 C66 1.426(4) . ?
N4 C60 1.434(4) . ?
N5 C48 1.141(4) . ?
N6 C57 1.345(4) . ?
N6 C58 1.346(4) . ?
N6 C72 1.485(4) . ?
C40 C45 1.392(4) . ?
C40 C41 1.406(5) . ?
C41 C42 1.377(5) . ?
C42 C43 1.405(4) . ?
C43 C44 1.408(4) . ?
C43 C46 1.455(4) . ?
C44 C45 1.376(4) . ?
C46 C47 1.354(4) . ?
C47 C48 1.444(4) . ?
C47 C49 1.479(4) . ?
C49 C54 1.394(4) . ?
C49 C50 1.398(4) . ?
C50 C51 1.379(5) . ?
C51 C52 1.397(4) . ?
C52 C53 1.399(4) . ?
C52 C55 1.475(4) . ?
C53 C54 1.382(4) . ?
C55 C56 1.394(4) . ?
C55 C59 1.399(4) . ?
C56 C57 1.367(5) . ?
C58 C59 1.367(4) . ?
C60 C61 1.385(5) . ?
C60 C65 1.390(5) . ?
C61 C62 1.376(5) . ?
C62 C63 1.386(5) . ?
C63 C64 1.378(6) . ?
C64 C65 1.387(5) . ?
C66 C67 1.392(5) . ?
C66 C71 1.396(4) . ?
C67 C68 1.383(5) . ?
C68 C69 1.379(5) . ?
C69 C70 1.380(5) . ?
C70 C71 1.386(5) . ?
C72 C73 1.516(5) . ?
C73 C74 1.521(5) . ?
C74 C75 1.515(5) . ?
C75 C76 1.519(5) . ?
C76 C77 1.520(5) . ?
C77 C78 1.513(5) . ?
B1 F2 1.358(5) . ?
B1 F1 1.359(4) . ?
B1 F3 1.369(4) . ?
B1 F4 1.389(5) . ?
B2 F6 1.340(5) . ?
B2 F7 1.360(4) . ?
B2 F8 1.366(5) . ?
B2 F5 1.401(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 N1 C1 121.1(3) . . ?
C27 N1 C21 121.1(3) . . ?
C1 N1 C21 117.8(3) . . ?
C19 N3 C18 118.5(3) . . ?
C19 N3 C33 122.4(3) . . ?
C18 N3 C33 119.1(3) . . ?
C2 C1 C6 118.8(3) . . ?
C2 C1 N1 119.6(3) . . ?
C6 C1 N1 121.5(3) . . ?
C3 C2 C1 120.7(3) . . ?
C2 C3 C4 121.0(3) . . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 C7 119.8(3) . . ?
C3 C4 C7 122.1(3) . . ?
C6 C5 C4 121.1(3) . . ?
C5 C6 C1 120.4(3) . . ?
C8 C7 C4 127.7(3) . . ?
C7 C8 C9 118.9(3) . . ?
C7 C8 C10 124.7(3) . . ?
C9 C8 C10 116.3(3) . . ?
N2 C9 C8 176.5(4) . . ?
C11 C10 C15 117.3(3) . . ?
C11 C10 C8 121.8(3) . . ?
C15 C10 C8 120.8(3) . . ?
C12 C11 C10 121.5(3) . . ?
C11 C12 C13 121.3(3) . . ?
C14 C13 C12 117.4(3) . . ?
C14 C13 C16 121.6(2) . . ?
C12 C13 C16 121.0(3) . . ?
C15 C14 C13 121.3(3) . . ?
C14 C15 C10 121.3(3) . . ?
C17 C16 C20 115.5(3) . . ?
C17 C16 C13 122.2(3) . . ?
C20 C16 C13 122.3(3) . . ?
C18 C17 C16 121.5(3) . . ?
N3 C18 C17 121.6(3) . . ?
N3 C19 C20 122.0(3) . . ?
C19 C20 C16 121.0(3) . . ?
C22 C21 C26 119.0(3) . . ?
C22 C21 N1 120.0(3) . . ?
C26 C21 N1 121.0(3) . . ?
C23 C22 C21 120.3(3) . . ?
C24 C23 C22 120.6(3) . . ?
C23 C24 C25 119.5(3) . . ?
C26 C25 C24 120.3(3) . . ?
C25 C26 C21 120.3(3) . . ?
C32 C27 C28 118.6(3) . . ?
C32 C27 N1 120.7(3) . . ?
C28 C27 N1 120.7(3) . . ?
C29 C28 C27 119.7(4) . . ?
C30 C29 C28 120.9(4) . . ?
C29 C30 C31 119.9(4) . . ?
C30 C31 C32 120.0(4) . . ?
C31 C32 C27 120.9(4) . . ?
C34 C33 N3 115.7(3) . . ?
C33 C34 C35 112.0(3) . . ?
C36 C35 C34 112.7(3) . . ?
C35 C36 C37 114.0(3) . . ?
C38 C37 C36 114.1(3) . . ?
C39 C38 C37 113.9(3) . . ?
C40 N4 C66 120.7(3) . . ?
C40 N4 C60 119.3(3) . . ?
C66 N4 C60 118.7(3) . . ?
C57 N6 C58 119.5(3) . . ?
C57 N6 C72 119.0(3) . . ?
C58 N6 C72 121.4(3) . . ?
C45 C40 C41 118.5(3) . . ?
C45 C40 N4 120.5(3) . . ?
C41 C40 N4 121.0(3) . . ?
C42 C41 C40 120.6(3) . . ?
C41 C42 C43 121.4(3) . . ?
C42 C43 C44 117.0(3) . . ?
C42 C43 C46 126.0(3) . . ?
C44 C43 C46 117.0(3) . . ?
C45 C44 C43 121.8(3) . . ?
C44 C45 C40 120.6(3) . . ?
C47 C46 C43 132.3(3) . . ?
C46 C47 C48 121.2(3) . . ?
C46 C47 C49 123.4(3) . . ?
C48 C47 C49 115.4(3) . . ?
N5 C48 C47 178.1(4) . . ?
C54 C49 C50 118.0(3) . . ?
C54 C49 C47 121.3(3) . . ?
C50 C49 C47 120.6(3) . . ?
C51 C50 C49 120.6(3) . . ?
C50 C51 C52 121.7(3) . . ?
C51 C52 C53 117.5(3) . . ?
C51 C52 C55 120.2(3) . . ?
C53 C52 C55 122.3(3) . . ?
C54 C53 C52 120.9(3) . . ?
C53 C54 C49 121.3(3) . . ?
C56 C55 C59 116.2(3) . . ?
C56 C55 C52 121.1(3) . . ?
C59 C55 C52 122.7(3) . . ?
C57 C56 C55 121.3(3) . . ?
N6 C57 C56 121.0(3) . . ?
N6 C58 C59 121.6(3) . . ?
C58 C59 C55 120.6(3) . . ?
C61 C60 C65 119.4(3) . . ?
C61 C60 N4 120.4(3) . . ?
C65 C60 N4 120.2(3) . . ?
C62 C61 C60 120.2(3) . . ?
C61 C62 C63 120.3(4) . . ?
C64 C63 C62 119.9(3) . . ?
C63 C64 C65 120.0(3) . . ?
C64 C65 C60 120.2(3) . . ?
C67 C66 C71 119.2(3) . . ?
C67 C66 N4 121.4(3) . . ?
C71 C66 N4 119.3(3) . . ?
C68 C67 C66 120.4(3) . . ?
C69 C68 C67 120.2(3) . . ?
C68 C69 C70 119.9(3) . . ?
C69 C70 C71 120.6(3) . . ?
C70 C71 C66 119.6(3) . . ?
N6 C72 C73 113.9(3) . . ?
C72 C73 C74 109.1(3) . . ?
C75 C74 C73 115.3(3) . . ?
C74 C75 C76 113.2(3) . . ?
C75 C76 C77 115.4(3) . . ?
C78 C77 C76 113.1(3) . . ?
F2 B1 F1 112.5(3) . . ?
F2 B1 F3 108.1(3) . . ?
F1 B1 F3 110.2(3) . . ?
F2 B1 F4 107.8(3) . . ?
F1 B1 F4 108.7(3) . . ?
F3 B1 F4 109.4(3) . . ?
F6 B2 F7 113.5(4) . . ?
F6 B2 F8 114.7(4) . . ?
F7 B2 F8 107.9(3) . . ?
F6 B2 F5 105.5(3) . . ?
F7 B2 F5 108.1(3) . . ?
F8 B2 F5 106.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.941
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.941
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.054
