# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1441055'
_audit_update_record             
;
2015-12-08 deposited with the CCDC.
2016-07-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H43 Br6 N9 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1191.23

_chemical_melting_point          ?

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

_cell_length_a                   15.790(3)
_cell_length_b                   17.796(3)
_cell_length_c                   16.457(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.672(4)
_cell_angle_gamma                90
_cell_volume                     4473.6(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.2877
_cell_measurement_theta_max      26.8251
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2344

_exptl_absorpt_coefficient_mu    5.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V2012/1(Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_T_max  0.44

_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            12317
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_av_unetI/netI     0.1368
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_full        27.90
_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       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;

Refined as a 2-component twin.
;

_reflns_number_total             12317
_reflns_number_gt                8532
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0771
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1273
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.061
_refine_ls_number_reflns         12317
_refine_ls_number_parameters     524
_refine_ls_number_restraints     24
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+28.2530P] 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         1.238
_refine_diff_density_min         -1.034
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_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    'SHELXT (Bruker AXS Inc., 2015)'
_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
Br Br1 0.14460(6) 0.17582(5) -0.06828(5) 0.02106(19) Uani d . . . 1 . .
Br Br2 0.30638(6) 0.30534(5) -0.06857(5) 0.02001(19) Uani d . . . 1 . .
Br Br3 0.08110(5) 0.68478(5) 0.40625(5) 0.01919(19) Uani d . . . 1 . .
Br Br4 0.23027(6) 0.82933(5) 0.43408(5) 0.02035(19) Uani d . . . 1 . .
Br Br5 0.45207(5) 0.62657(5) 0.54466(5) 0.0231(2) Uani d . . . 1 . .
Br Br6 0.07084(5) 0.46527(5) 0.86504(5) 0.01655(18) Uani d . . . 1 . .
C C1 0.2310(5) 0.2580(4) 0.0984(5) 0.0091(15) Uani d . . . 1 . .
C C2 0.2623(5) 0.1862(4) 0.1350(5) 0.0105(16) Uani d . . . 1 . .
C C4 0.3384(5) 0.0798(4) 0.1741(5) 0.0097(16) Uani d . . . 1 . .
C C5 0.3958(5) 0.0195(4) 0.1832(5) 0.0143(17) Uani d . . . 1 . .
H H5 0.4349 0.0134 0.1483 0.017 Uiso calc U . R 1 . .
C C6 0.3927(5) -0.0310(5) 0.2458(5) 0.0199(19) Uani d . . . 1 . .
H H6 0.4321 -0.0724 0.255 0.024 Uiso calc U . R 1 . .
C C7 0.3342(5) -0.0239(5) 0.2961(5) 0.0183(18) Uani d . . . 1 . .
H H7 0.3346 -0.0602 0.3385 0.022 Uiso calc U . R 1 . .
C C8 0.2750(5) 0.0360(4) 0.2851(5) 0.0138(16) Uani d . . . 1 . .
H H8 0.2337 0.0408 0.3179 0.017 Uiso calc U . R 1 . .
C C9 0.2796(5) 0.0877(4) 0.2240(5) 0.0129(16) Uani d . . . 1 . .
C C11 0.3794(5) 0.1573(5) 0.0611(5) 0.0155(18) Uani d . . . 1 . .
H H11A 0.3431 0.155 0.0032 0.023 Uiso calc U . R 1 . .
H H11B 0.4265 0.1201 0.0686 0.023 Uiso calc U . R 1 . .
H H11C 0.4048 0.2077 0.0724 0.023 Uiso calc U . R 1 . .
C C10 0.1558(5) 0.1779(4) 0.2255(5) 0.0130(16) Uani d . . . 1 . .
H H10A 0.1728 0.2189 0.2662 0.02 Uiso calc U . R 1 . .
H H10B 0.1334 0.1356 0.2521 0.02 Uiso calc U . R 1 . .
H H10C 0.1101 0.1956 0.1773 0.02 Uiso calc U . R 1 . .
C C3 0.2305(5) 0.3172(4) 0.1586(4) 0.0117(16) Uani d . . . 1 . .
C C12 0.2735(5) 0.3886(4) 0.2742(5) 0.0103(16) Uani d . . . 1 . .
C C13 0.3200(5) 0.4233(4) 0.3489(5) 0.0124(16) Uani d . . . 1 . .
H H13 0.3768 0.4072 0.3785 0.015 Uiso calc U . R 1 . .
C C14 0.2776(5) 0.4826(4) 0.3767(5) 0.0163(17) Uani d . . . 1 . .
H H14 0.3065 0.5082 0.4267 0.02 Uiso calc U . R 1 . .
C C15 0.1931(6) 0.5058(4) 0.3330(5) 0.0169(18) Uani d . . . 1 . .
H H15 0.1653 0.5451 0.3556 0.02 Uiso calc U . R 1 . .
C C16 0.1500(5) 0.4729(4) 0.2586(5) 0.0126(16) Uani d . . . 1 . .
H H16 0.094 0.4901 0.2281 0.015 Uiso calc U . R 1 . .
C C17 0.1912(5) 0.4138(4) 0.2297(5) 0.0114(16) Uani d . . . 1 . .
C C18 0.3826(5) 0.2929(5) 0.2495(5) 0.0141(17) Uani d . . . 1 . .
H H18A 0.3775 0.2426 0.272 0.021 Uiso calc U . R 1 . .
H H18B 0.4241 0.3228 0.2915 0.021 Uiso calc U . R 1 . .
H H18C 0.4036 0.2888 0.1985 0.021 Uiso calc U . R 1 . .
C C19 0.0816(5) 0.3744(4) 0.0962(5) 0.0137(17) Uani d . . . 1 . .
H H19A 0.0898 0.3998 0.0459 0.021 Uiso calc U . R 1 . .
H H19B 0.0411 0.4036 0.12 0.021 Uiso calc U . R 1 . .
H H19C 0.0575 0.3241 0.0811 0.021 Uiso calc U . R 1 . .
C C20 0.2095(5) 0.7319(4) 0.2749(5) 0.0119(16) Uani d . . . 1 . .
C C21 0.2325(5) 0.6678(4) 0.2301(4) 0.0103(15) Uani d . . . 1 . .
C C22 0.3055(5) 0.5742(4) 0.1889(5) 0.0106(15) Uani d U . . 1 . .
C C23 0.3665(5) 0.5203(4) 0.1802(5) 0.0171(18) Uani d . . . 1 . .
H H23 0.4206 0.5146 0.2211 0.021 Uiso calc U . R 1 . .
C C24 0.3448(6) 0.4753(5) 0.1089(5) 0.023(2) Uani d . . . 1 . .
H H24 0.3848 0.438 0.1004 0.027 Uiso calc U . R 1 . .
C C25 0.2647(6) 0.4842(5) 0.0497(5) 0.0214(19) Uani d . . . 1 . .
H H25 0.2521 0.4528 0.0014 0.026 Uiso calc U . R 1 . .
C C26 0.2034(6) 0.5363(4) 0.0582(5) 0.0166(17) Uani d U . . 1 . .
H H26 0.1488 0.5412 0.0178 0.02 Uiso calc U . R 1 . .
C C27 0.2258(5) 0.5819(4) 0.1298(5) 0.0110(15) Uani d U . . 1 . .
C C28 0.3859(5) 0.6439(5) 0.3185(5) 0.0170(18) Uani d . . . 1 . .
H H28A 0.3829 0.6956 0.3381 0.026 Uiso calc U . R 1 . .
H H28B 0.4386 0.6378 0.2981 0.026 Uiso calc U . R 1 . .
H H28C 0.3879 0.6089 0.3649 0.026 Uiso calc U . R 1 . .
C C29 0.0951(5) 0.6674(5) 0.1128(5) 0.0184(18) Uani d . . . 1 . .
H H29A 0.0661 0.6895 0.1533 0.028 Uiso calc U . R 1 . .
H H29B 0.0603 0.6251 0.0841 0.028 Uiso calc U . R 1 . .
H H29C 0.1005 0.7055 0.0714 0.028 Uiso calc U . R 1 . .
C C30 0.1852(5) 0.7994(4) 0.2251(5) 0.0141(17) Uani d . . . 1 . .
C C31 0.1915(5) 0.8884(4) 0.1305(5) 0.0120(16) Uani d . . . 1 . .
C C32 0.2122(5) 0.9346(4) 0.0704(5) 0.0164(18) Uani d . . . 1 . .
H H32 0.26 0.9239 0.0469 0.02 Uiso calc U . R 1 . .
C C33 0.1595(6) 0.9971(4) 0.0464(5) 0.0170(18) Uani d . . . 1 . .
H H33 0.171 1.0297 0.0047 0.02 Uiso calc U . R 1 . .
C C34 0.0896(5) 1.0137(5) 0.0817(5) 0.0177(18) Uani d . . . 1 . .
H H34 0.0553 1.0574 0.0637 0.021 Uiso calc U . R 1 . .
C C35 0.0698(5) 0.9682(5) 0.1417(5) 0.0174(18) Uani d . . . 1 . .
H H35 0.0228 0.9793 0.1661 0.021 Uiso calc U . R 1 . .
C C36 0.1224(5) 0.9051(4) 0.1649(5) 0.0151(17) Uani d . . . 1 . .
C C37 0.3120(5) 0.7919(5) 0.1585(6) 0.0208(19) Uani d . . . 1 . .
H H37A 0.3505 0.7793 0.2135 0.031 Uiso calc U . R 1 . .
H H37B 0.3409 0.8289 0.1305 0.031 Uiso calc U . R 1 . .
H H37C 0.2995 0.7464 0.124 0.031 Uiso calc U . R 1 . .
C C38 0.0490(5) 0.8418(5) 0.2657(5) 0.0185(19) Uani d . . . 1 . .
H H38A 0.0468 0.7903 0.2862 0.028 Uiso calc U . R 1 . .
H H38B -0.007 0.8542 0.2262 0.028 Uiso calc U . R 1 . .
H H38C 0.0601 0.8768 0.3132 0.028 Uiso calc U . R 1 . .
C C39 0.5306(6) 0.3328(5) 1.0460(7) 0.026(2) Uani d . . . 1 . .
C C40 0.5334(6) 0.3417(6) 0.9578(6) 0.037(3) Uani d . . . 1 . .
H H40A 0.5331 0.2921 0.9319 0.056 Uiso calc U . R 1 . .
H H40B 0.5868 0.3687 0.9555 0.056 Uiso calc U . R 1 . .
H H40C 0.4821 0.3703 0.9274 0.056 Uiso calc U . R 1 . .
N N1 0.3252(4) 0.1411(4) 0.1196(4) 0.0112(14) Uani d . . . 1 . .
N N2 0.2324(4) 0.1534(3) 0.1971(4) 0.0103(14) Uani d . . . 1 . .
N N3 0.2965(4) 0.3298(3) 0.2293(4) 0.0077(12) Uani d . . . 1 . .
N N4 0.1664(4) 0.3680(3) 0.1585(4) 0.0107(13) Uani d . . . 1 . .
N N5 0.3084(4) 0.6281(3) 0.2501(4) 0.0109(13) Uani d . . . 1 . .
N N6 0.1824(4) 0.6407(3) 0.1572(4) 0.0116(13) Uani d U . . 1 . .
N N7 0.2300(4) 0.8233(4) 0.1695(4) 0.0114(13) Uani d . . . 1 . .
N N8 0.1200(4) 0.8479(4) 0.2226(4) 0.0120(14) Uani d . . . 1 . .
N N9 0.5281(5) 0.3247(4) 1.1140(5) 0.0296(18) Uani d . . . 1 . .
P P1 0.19045(13) 0.28557(11) -0.00618(12) 0.0121(4) Uani d . . . 1 . .
P P2 0.22065(14) 0.71348(12) 0.38129(13) 0.0141(4) 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
Br1 P1 . 2.238(2) ?
Br2 P1 . 2.341(2) ?
Br3 P2 . 2.397(2) ?
Br4 P2 . 2.228(2) ?
C1 C2 . 1.446(10) ?
C1 C3 . 1.448(10) ?
C1 P1 . 1.748(8) ?
C2 N1 . 1.350(9) ?
C2 N2 . 1.360(9) ?
C4 C5 . 1.387(10) ?
C4 N1 . 1.393(10) ?
C4 C9 . 1.394(11) ?
C5 C6 . 1.377(11) ?
C6 C7 . 1.395(11) ?
C7 C8 . 1.400(11) ?
C8 C9 . 1.378(10) ?
C9 N2 . 1.398(9) ?
C11 N1 . 1.470(9) ?
C10 N2 . 1.470(9) ?
C3 N4 . 1.357(9) ?
C3 N3 . 1.370(9) ?
C12 N3 . 1.383(9) ?
C12 C17 . 1.394(10) ?
C12 C13 . 1.405(10) ?
C13 C14 . 1.387(11) ?
C14 C15 . 1.409(11) ?
C15 C16 . 1.373(11) ?
C16 C17 . 1.384(11) ?
C17 N4 . 1.398(9) ?
C18 N3 . 1.469(9) ?
C19 N4 . 1.470(9) ?
C20 C30 . 1.450(10) ?
C20 C21 . 1.452(10) ?
C20 P2 . 1.746(8) ?
C21 N6 . 1.347(9) ?
C21 N5 . 1.358(9) ?
C22 N5 . 1.385(9) ?
C22 C27 . 1.389(10) ?
C22 C23 . 1.391(11) ?
C23 C24 . 1.390(12) ?
C24 C25 . 1.397(12) ?
C25 C26 . 1.374(12) ?
C26 C27 . 1.399(11) ?
C27 N6 . 1.388(10) ?
C28 N5 . 1.464(9) ?
C29 N6 . 1.466(10) ?
C30 N8 . 1.337(10) ?
C30 N7 . 1.358(10) ?
C31 C36 . 1.383(11) ?
C31 C32 . 1.387(11) ?
C31 N7 . 1.388(10) ?
C32 C33 . 1.386(11) ?
C33 C34 . 1.402(12) ?
C34 C35 . 1.374(11) ?
C35 C36 . 1.392(11) ?
C36 N8 . 1.400(10) ?
C37 N7 . 1.464(10) ?
C38 N8 . 1.473(10) ?
C39 N9 . 1.139(11) ?
C39 C40 . 1.472(13) ?

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
C2 C1 C3 . . 114.8(6) ?
C2 C1 P1 . . 131.3(6) ?
C3 C1 P1 . . 113.9(5) ?
N1 C2 N2 . . 107.4(6) ?
N1 C2 C1 . . 129.6(7) ?
N2 C2 C1 . . 123.0(6) ?
C5 C4 N1 . . 131.5(7) ?
C5 C4 C9 . . 121.9(7) ?
N1 C4 C9 . . 106.7(6) ?
C6 C5 C4 . . 116.1(7) ?
C5 C6 C7 . . 122.6(8) ?
C6 C7 C8 . . 120.9(8) ?
C9 C8 C7 . . 116.5(7) ?
C8 C9 C4 . . 122.0(7) ?
C8 C9 N2 . . 131.8(7) ?
C4 C9 N2 . . 106.2(7) ?
N4 C3 N3 . . 107.4(6) ?
N4 C3 C1 . . 128.2(7) ?
N3 C3 C1 . . 124.4(7) ?
N3 C12 C17 . . 107.4(7) ?
N3 C12 C13 . . 130.6(7) ?
C17 C12 C13 . . 122.0(7) ?
C14 C13 C12 . . 115.7(7) ?
C13 C14 C15 . . 122.0(7) ?
C16 C15 C14 . . 121.4(7) ?
C15 C16 C17 . . 117.5(7) ?
C16 C17 C12 . . 121.4(7) ?
C16 C17 N4 . . 132.4(7) ?
C12 C17 N4 . . 106.2(7) ?
C30 C20 C21 . . 115.3(7) ?
C30 C20 P2 . . 131.8(6) ?
C21 C20 P2 . . 112.8(5) ?
N6 C21 N5 . . 108.2(6) ?
N6 C21 C20 . . 124.5(7) ?
N5 C21 C20 . . 127.1(7) ?
N5 C22 C27 . . 107.3(6) ?
N5 C22 C23 . . 131.1(7) ?
C27 C22 C23 . . 121.6(7) ?
C24 C23 C22 . . 117.1(8) ?
C23 C24 C25 . . 120.6(8) ?
C26 C25 C24 . . 122.8(8) ?
C25 C26 C27 . . 116.3(8) ?
N6 C27 C22 . . 106.4(6) ?
N6 C27 C26 . . 132.1(7) ?
C22 C27 C26 . . 121.5(7) ?
N8 C30 N7 . . 107.8(7) ?
N8 C30 C20 . . 130.1(7) ?
N7 C30 C20 . . 122.1(7) ?
C36 C31 C32 . . 121.1(7) ?
C36 C31 N7 . . 106.8(7) ?
C32 C31 N7 . . 132.1(7) ?
C33 C32 C31 . . 116.5(7) ?
C32 C33 C34 . . 122.0(7) ?
C35 C34 C33 . . 121.4(8) ?
C34 C35 C36 . . 116.3(8) ?
C31 C36 C35 . . 122.7(7) ?
C31 C36 N8 . . 106.3(7) ?
C35 C36 N8 . . 131.0(7) ?
N9 C39 C40 . . 179.0(10) ?
C2 N1 C4 . . 110.0(6) ?
C2 N1 C11 . . 125.8(6) ?
C4 N1 C11 . . 123.9(6) ?
C2 N2 C9 . . 109.7(6) ?
C2 N2 C10 . . 125.6(6) ?
C9 N2 C10 . . 124.3(6) ?
C3 N3 C12 . . 109.3(6) ?
C3 N3 C18 . . 125.5(6) ?
C12 N3 C18 . . 124.8(6) ?
C3 N4 C17 . . 109.7(6) ?
C3 N4 C19 . . 126.8(6) ?
C17 N4 C19 . . 123.5(6) ?
C21 N5 C22 . . 108.7(6) ?
C21 N5 C28 . . 126.9(6) ?
C22 N5 C28 . . 124.0(6) ?
C21 N6 C27 . . 109.4(6) ?
C21 N6 C29 . . 126.4(7) ?
C27 N6 C29 . . 124.2(6) ?
C30 N7 C31 . . 109.4(6) ?
C30 N7 C37 . . 126.3(6) ?
C31 N7 C37 . . 124.0(6) ?
C30 N8 C36 . . 109.7(6) ?
C30 N8 C38 . . 127.7(7) ?
C36 N8 C38 . . 122.4(6) ?
C1 P1 Br1 . . 101.5(3) ?
C1 P1 Br2 . . 110.0(3) ?
Br1 P1 Br2 . . 97.43(8) ?
C20 P2 Br4 . . 101.4(3) ?
C20 P2 Br3 . . 110.4(3) ?
Br4 P2 Br3 . . 96.04(8) ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_dv353
_database_code_depnum_ccdc_archive 'CCDC 1441056'
_audit_update_record             
;
2015-12-08 deposited with the CCDC.
2016-07-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H93.90 Br2 F24 N19.05 O0.47 P2 Sb4'
_chemical_formula_iupac          ?
_chemical_formula_weight         2542.66

_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                   12.1048(3)
_cell_length_b                   13.7318(4)
_cell_length_c                   16.1379(5)
_cell_angle_alpha                108.8842(16)
_cell_angle_beta                 98.2298(14)
_cell_angle_gamma                102.7525(14)
_cell_volume                     2407.61(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5533
_cell_measurement_theta_min      2.6262
_cell_measurement_theta_max      24.6613
_cell_measurement_temperature    153.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1255

_exptl_absorpt_coefficient_mu    2.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.82

_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            47167
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.1075
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         31.06
_diffrn_reflns_theta_full        31.06
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
;

_reflns_number_total             15411
_reflns_number_gt                8941
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1178
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.023
_refine_ls_number_reflns         15411
_refine_ls_number_parameters     671
_refine_ls_number_restraints     198
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)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         1.324
_refine_diff_density_min         -1.373
_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'
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'
P P 0.1023 0.0942 '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'
Sb Sb -0.5866 1.5461 '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'

_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    'SHELXT (Bruker AXS Inc., 2015)'
_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
Br Br1 0.49545(4) 0.17100(4) 0.96083(3) 0.03028(11) Uani d . . . 1.0 . .
C C1 0.6258(3) 0.8361(3) 0.7746(3) 0.0189(8) Uani d . . . 1.0 . .
C C2 0.5641(3) 0.8364(3) 0.6912(3) 0.0177(8) Uani d . . . 1.0 . .
C C11 0.4451(3) 0.7774(3) 0.5550(3) 0.0223(9) Uani d . . . 1.0 . .
C C20 0.3698(3) 0.7163(4) 0.4702(3) 0.0291(10) Uani d . . . 1.0 . .
H H4 0.3558 0.6408 0.4433 0.035 Uiso calc U . R 1.0 . .
C C21 0.3177(3) 0.7733(4) 0.4285(3) 0.0335(12) Uani d . . . 1.0 . .
H H5 0.2656 0.7356 0.3711 0.04 Uiso calc U . R 1.0 . .
C C30 0.3384(3) 0.8847(4) 0.4677(3) 0.0321(11) Uani d . . . 1.0 . .
H H6 0.2989 0.9198 0.4366 0.039 Uiso calc U . R 1.0 . .
C C7 0.4147(3) 0.9450(4) 0.5502(3) 0.0287(10) Uani d . . . 1.0 . .
H H7 0.4301 1.0207 0.5763 0.034 Uiso calc U . R 1.0 . .
C C8 0.4675(3) 0.8885(3) 0.5926(3) 0.0214(9) Uani d . . . 1.0 . .
C C9 0.5254(3) 0.6416(3) 0.5974(3) 0.0249(9) Uani d . . . 1.0 . .
H H9A 0.5822 0.6431 0.648 0.037 Uiso calc U . R 1.0 . .
H H9B 0.5545 0.6214 0.5425 0.037 Uiso calc U . R 1.0 . .
H H9C 0.4513 0.5889 0.589 0.037 Uiso calc U . R 1.0 . .
C C10 0.5909(4) 1.0353(3) 0.7371(3) 0.0278(10) Uani d . . . 1.0 . .
H H10A 0.6069 1.0395 0.7996 0.042 Uiso calc U . R 1.0 . .
H H10B 0.5347 1.075 0.7291 0.042 Uiso calc U . R 1.0 . .
H H10C 0.6634 1.0669 0.7232 0.042 Uiso calc U . R 1.0 . .
C C3 0.7439(3) 0.9083(3) 0.8137(3) 0.0191(8) Uani d . . . 1.0 . .
C C12 0.9317(3) 0.9865(3) 0.8294(3) 0.0216(9) Uani d . . . 1.0 . .
C C13 1.0450(3) 1.0175(4) 0.8183(3) 0.0311(10) Uani d . . . 1.0 . .
H H13 1.0647 0.987 0.7626 0.037 Uiso calc U . R 1.0 . .
C C14 1.1261(4) 1.0941(4) 0.8917(3) 0.0335(11) Uani d . . . 1.0 . .
H H14 1.2045 1.1158 0.8875 0.04 Uiso calc U . R 1.0 . .
C C15 1.0958(3) 1.1407(4) 0.9726(3) 0.0322(11) Uani d . . . 1.0 . .
H H15 1.1543 1.1946 1.0215 0.039 Uiso calc U . R 1.0 . .
C C16 0.9834(3) 1.1114(3) 0.9846(3) 0.0261(10) Uani d . . . 1.0 . .
H H16 0.9632 1.1438 1.0396 0.031 Uiso calc U . R 1.0 . .
C C17 0.9022(3) 1.0311(3) 0.9101(3) 0.0218(9) Uani d . . . 1.0 . .
C C18 0.8254(4) 0.8439(4) 0.6780(3) 0.0302(10) Uani d . . . 1.0 . .
H H18A 0.7695 0.7734 0.6624 0.045 Uiso calc U . R 1.0 . .
H H18B 0.9023 0.8347 0.6722 0.045 Uiso calc U . R 1.0 . .
H H18C 0.7998 0.8783 0.6373 0.045 Uiso calc U . R 1.0 . .
C C19 0.7186(3) 1.0151(3) 0.9665(3) 0.0270(10) Uani d . . . 1.0 . .
H H19A 0.6463 1.0242 0.9383 0.041 Uiso calc U . R 1.0 . .
H H19B 0.7652 1.0833 1.0139 0.041 Uiso calc U . R 1.0 . .
H H19C 0.7 0.9602 0.9929 0.041 Uiso calc U . R 1.0 . .
C C4 0.4305(3) 0.6879(3) 0.7916(3) 0.0187(8) Uani d . . . 1.0 . .
C C5 0.3437(3) 0.7080(3) 0.7333(3) 0.0183(8) Uani d . . . 1.0 . .
C C22 0.2362(3) 0.7910(3) 0.6714(3) 0.0199(8) Uani d . . . 1.0 . .
C C23 0.1894(3) 0.8653(4) 0.6485(3) 0.0290(10) Uani d . . . 1.0 . .
H H23 0.2179 0.94 0.6832 0.035 Uiso calc U . R 1.0 . .
C C24 0.0989(4) 0.8246(4) 0.5724(3) 0.0350(11) Uani d . . . 1.0 . .
H H24 0.0635 0.8722 0.5547 0.042 Uiso calc U . R 1.0 . .
C C25 0.0587(3) 0.7138(4) 0.5211(3) 0.0337(11) Uani d . . . 1.0 . .
H H25 -0.0041 0.6882 0.4697 0.04 Uiso calc U . R 1.0 . .
C C26 0.1073(3) 0.6416(4) 0.5429(3) 0.0288(10) Uani d . . . 1.0 . .
H H26 0.0812 0.5672 0.5068 0.035 Uiso calc U . R 1.0 . .
C C27 0.1963(3) 0.6821(3) 0.6201(3) 0.0202(8) Uani d . . . 1.0 . .
C C28 0.3736(3) 0.9037(3) 0.8221(3) 0.0249(9) Uani d . . . 1.0 . .
H H28A 0.3092 0.9291 0.8428 0.037 Uiso calc U . R 1.0 . .
H H28B 0.4241 0.9589 0.8072 0.037 Uiso calc U . R 1.0 . .
H H28C 0.4188 0.8891 0.8699 0.037 Uiso calc U . R 1.0 . .
C C29 0.2454(3) 0.5169(3) 0.6281(3) 0.0270(10) Uani d . . . 1.0 . .
H H29A 0.3139 0.5007 0.6545 0.041 Uiso calc U . R 1.0 . .
H H29B 0.2321 0.4883 0.5623 0.041 Uiso calc U . R 1.0 . .
H H29C 0.1771 0.4836 0.6459 0.041 Uiso calc U . R 1.0 . .
C C6 0.3898(3) 0.6111(3) 0.8316(3) 0.0180(8) Uani d . . . 1.0 . .
C C31 0.3761(3) 0.4824(3) 0.8892(3) 0.0242(9) Uani d . . . 1.0 . .
C C32 0.3916(4) 0.4003(3) 0.9184(3) 0.0272(10) Uani d . . . 1.0 . .
H H32 0.4551 0.3711 0.9094 0.033 Uiso calc U . R 1.0 . .
C C33 0.3103(4) 0.3635(3) 0.9611(3) 0.0328(11) Uani d . . . 1.0 . .
H H33 0.3193 0.3092 0.9838 0.039 Uiso calc U . R 1.0 . .
C C34 0.2143(4) 0.4045(4) 0.9719(3) 0.0361(12) Uani d . . . 1.0 . .
H H34 0.1592 0.3762 1.0007 0.043 Uiso calc U . R 1.0 . .
C C35 0.1983(4) 0.4844(4) 0.9418(3) 0.0316(11) Uani d . . . 1.0 . .
H H35 0.1333 0.5118 0.949 0.038 Uiso calc U . R 1.0 . .
C C36 0.2817(3) 0.5236(3) 0.9003(3) 0.0231(9) Uani d . . . 1.0 . .
C C37 0.5355(3) 0.5054(3) 0.8074(3) 0.0265(9) Uani d . . . 1.0 . .
H H37A 0.5417 0.5264 0.7554 0.04 Uiso calc U . R 1.0 . .
H H37B 0.5204 0.4274 0.7887 0.04 Uiso calc U . R 1.0 . .
H H37C 0.6085 0.5412 0.8536 0.04 Uiso calc U . R 1.0 . .
C C38 0.2239(3) 0.6794(3) 0.8764(3) 0.0279(10) Uani d . . . 1.0 . .
H H38A 0.2762 0.7525 0.9071 0.042 Uiso calc U . R 1.0 . .
H H38B 0.1688 0.665 0.9129 0.042 Uiso calc U . R 1.0 . .
H H38C 0.1809 0.6725 0.8175 0.042 Uiso calc U . R 1.0 . .
C C39 0.0682(7) 0.8285(7) 0.2901(6) 0.051(2) Uani d U P D 0.763(5) A 1
C C40 -0.0266(7) 0.7292(7) 0.2578(6) 0.082(3) Uani d U P D 0.763(5) A 1
H H40A -0.0348 0.6916 0.1932 0.124 Uiso calc U P R 0.763(5) A 1
H H40B -0.0993 0.746 0.2679 0.124 Uiso calc U P R 0.763(5) A 1
H H40C -0.0094 0.6833 0.2904 0.124 Uiso calc U P R 0.763(5) A 1
C C41 0.2138(8) 0.7117(7) 0.1239(6) 0.060(2) Uani d U P D 0.763(5) A 1
C C42 0.3144(7) 0.6852(7) 0.1599(6) 0.044(2) Uani d U P D 0.763(5) A 1
H H42A 0.2947 0.6078 0.1468 0.066 Uiso calc U P R 0.763(5) A 1
H H42B 0.3386 0.7242 0.2252 0.066 Uiso calc U P R 0.763(5) A 1
H H42C 0.3782 0.7058 0.1322 0.066 Uiso calc U P R 0.763(5) A 1
O O1 0.1548(13) 0.7825(14) 0.2347(11) 0.063(3) Uani d U P D 0.237(5) A 2
C C43 0.271(2) 0.701(3) 0.148(3) 0.066(6) Uani d U P D 0.237(5) A 2
H H43A 0.3025 0.7711 0.1444 0.1 Uiso calc U P R 0.237(5) A 2
H H43B 0.2705 0.6442 0.0915 0.1 Uiso calc U P R 0.237(5) A 2
H H43C 0.3202 0.6943 0.1984 0.1 Uiso calc U P R 0.237(5) A 2
C C44 0.146(2) 0.688(2) 0.1610(18) 0.070(4) Uani d U P D 0.237(5) A 2
H H44A 0.0924 0.6834 0.1064 0.084 Uiso calc U P R 0.237(5) A 2
H H44B 0.1176 0.6234 0.1749 0.084 Uiso calc U P R 0.237(5) A 2
C C45 0.047(2) 0.775(3) 0.2531(19) 0.062(4) Uani d U P D 0.237(5) A 2
H H45A 0.0181 0.7054 0.2604 0.075 Uiso calc U P R 0.237(5) A 2
H H45B -0.0077 0.7744 0.2009 0.075 Uiso calc U P R 0.237(5) A 2
C C46 0.044(3) 0.865(2) 0.3367(19) 0.069(6) Uani d U P D 0.237(5) A 2
H H46A 0.1087 0.8761 0.3861 0.103 Uiso calc U P R 0.237(5) A 2
H H46B -0.03 0.8452 0.3539 0.103 Uiso calc U P R 0.237(5) A 2
H H46C 0.0512 0.9308 0.3243 0.103 Uiso calc U P R 0.237(5) A 2
F F1 0.2168(2) 0.3317(3) 0.2206(2) 0.0651(10) Uani d . . . 1.0 . .
F F2 0.0548(2) 0.3969(3) 0.1433(2) 0.0559(9) Uani d . . . 1.0 . .
F F3 0.2292(3) 0.5365(3) 0.2752(2) 0.0649(10) Uani d . . . 1.0 . .
F F4 0.0132(3) 0.4894(3) 0.3022(2) 0.0617(9) Uani d . . . 1.0 . .
F F5 0.0037(2) 0.2856(2) 0.2449(2) 0.0536(8) Uani d . . . 1.0 . .
F F6 0.1787(3) 0.4268(3) 0.3786(2) 0.0609(9) Uani d . . . 1.0 . .
F F7 0.8270(3) 0.7656(3) 0.4654(2) 0.0715(11) Uani d . . . 1.0 . .
F F8 0.7206(2) 0.6748(2) 0.29525(18) 0.0456(7) Uani d . . . 1.0 . .
F F9 0.7831(3) 0.8879(3) 0.3745(2) 0.0639(10) Uani d . . . 1.0 . .
F F10 0.5617(2) 0.7797(2) 0.3271(2) 0.0503(8) Uani d . . . 1.0 . .
F F11 0.6049(3) 0.6562(2) 0.4162(2) 0.0562(9) Uani d . . . 1.0 . .
F F12 0.6686(2) 0.8673(2) 0.50027(18) 0.0450(7) Uani d . . . 1.0 . .
N N1 0.5077(2) 0.7469(3) 0.6164(2) 0.0189(7) Uani d . . . 1.0 . .
N N2 0.5422(3) 0.9218(3) 0.6761(2) 0.0196(7) Uani d . . . 1.0 . .
N N3 0.8321(3) 0.9108(3) 0.7704(2) 0.0214(7) Uani d . . . 1.0 . .
N N4 0.7849(2) 0.9816(3) 0.8985(2) 0.0195(7) Uani d . . . 1.0 . .
N N5 0.3268(3) 0.8047(3) 0.7417(2) 0.0196(7) Uani d . . . 1.0 . .
N N6 0.2648(2) 0.6327(3) 0.6603(2) 0.0185(7) Uani d . . . 1.0 . .
N N7 0.4396(3) 0.5371(3) 0.8443(2) 0.0198(7) Uani d . . . 1.0 . .
N N8 0.2919(3) 0.6028(3) 0.8641(2) 0.0202(7) Uani d . . . 1.0 . .
N N10 0.1396(6) 0.9038(6) 0.3120(5) 0.074(2) Uani d U P . 0.763(5) A 1
N N11 0.1391(8) 0.7295(8) 0.0919(6) 0.100(3) Uani d U P . 0.763(5) A 1
P P1 0.57802(8) 0.75809(8) 0.83515(7) 0.0189(2) Uani d . . . 1.0 . .
Sb Sb1 0.11555(2) 0.41171(3) 0.26113(2) 0.03025(9) Uani d . . . 1.0 . .
Sb Sb2 0.69553(2) 0.77367(3) 0.39652(2) 0.02881(8) 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
C1 C2 . 1.444(5) ?
C1 C3 . 1.461(5) ?
C1 P1 . 1.733(4) ?
C2 N2 . 1.345(5) ?
C2 N1 . 1.366(5) ?
C11 N1 . 1.388(5) ?
C11 C8 . 1.393(6) ?
C11 C20 . 1.404(6) ?
C20 C21 . 1.378(6) ?
C21 C30 . 1.401(7) ?
C30 C7 . 1.381(6) ?
C7 C8 . 1.385(6) ?
C8 N2 . 1.382(5) ?
C9 N1 . 1.449(5) ?
C10 N2 . 1.478(5) ?
C3 N4 . 1.351(5) ?
C3 N3 . 1.356(5) ?
C12 C17 . 1.382(6) ?
C12 N3 . 1.385(5) ?
C12 C13 . 1.398(5) ?
C13 C14 . 1.371(6) ?
C14 C15 . 1.396(7) ?
C15 C16 . 1.391(6) ?
C16 C17 . 1.397(5) ?
C17 N4 . 1.389(4) ?
C18 N3 . 1.456(5) ?
C19 N4 . 1.466(5) ?
C4 C6 . 1.441(5) ?
C4 C5 . 1.443(5) ?
C4 P1 . 1.747(4) ?
C5 N6 . 1.350(5) ?
C5 N5 . 1.353(5) ?
C22 C27 . 1.385(6) ?
C22 C23 . 1.393(6) ?
C22 N5 . 1.393(5) ?
C23 C24 . 1.385(6) ?
C24 C25 . 1.408(7) ?
C25 C26 . 1.370(6) ?
C26 C27 . 1.388(5) ?
C27 N6 . 1.395(5) ?
C28 N5 . 1.470(5) ?
C29 N6 . 1.456(5) ?
C6 N7 . 1.343(5) ?
C6 N8 . 1.361(5) ?
C31 C36 . 1.391(6) ?
C31 N7 . 1.392(5) ?
C31 C32 . 1.393(6) ?
C32 C33 . 1.377(6) ?
C33 C34 . 1.408(7) ?
C34 C35 . 1.375(7) ?
C35 C36 . 1.395(6) ?
C36 N8 . 1.382(5) ?
C37 N7 . 1.464(5) ?
C38 N8 . 1.455(5) ?
C39 N10 . 1.106(9) ?
C39 C40 . 1.457(10) ?
C41 N11 . 1.091(10) ?
C41 C42 . 1.443(9) ?
O1 C45 . 1.372(17) ?
O1 C44 . 1.416(17) ?
C43 C44 . 1.541(18) ?
C45 C46 . 1.516(18) ?
F1 Sb1 . 1.870(3) ?
F2 Sb1 . 1.866(3) ?
F3 Sb1 . 1.871(3) ?
F4 Sb1 . 1.863(3) ?
F5 Sb1 . 1.863(3) ?
F6 Sb1 . 1.867(3) ?
F7 Sb2 . 1.852(3) ?
F8 Sb2 . 1.869(3) ?
F9 Sb2 . 1.856(3) ?
F10 Sb2 . 1.866(3) ?
F11 Sb2 . 1.886(3) ?
F12 Sb2 . 1.874(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
C2 C1 C3 . . 117.6(3) ?
C2 C1 P1 . . 127.9(3) ?
C3 C1 P1 . . 114.5(3) ?
N2 C2 N1 . . 108.0(3) ?
N2 C2 C1 . . 126.6(4) ?
N1 C2 C1 . . 125.1(4) ?
N1 C11 C8 . . 107.3(3) ?
N1 C11 C20 . . 131.0(4) ?
C8 C11 C20 . . 121.7(4) ?
C21 C20 C11 . . 115.5(4) ?
C20 C21 C30 . . 122.5(4) ?
C7 C30 C21 . . 121.8(4) ?
C30 C7 C8 . . 116.1(4) ?
N2 C8 C7 . . 131.2(4) ?
N2 C8 C11 . . 106.4(4) ?
C7 C8 C11 . . 122.3(4) ?
N4 C3 N3 . . 108.5(3) ?
N4 C3 C1 . . 126.5(3) ?
N3 C3 C1 . . 125.0(4) ?
C17 C12 N3 . . 107.0(3) ?
C17 C12 C13 . . 121.9(4) ?
N3 C12 C13 . . 131.0(4) ?
C14 C13 C12 . . 116.7(4) ?
C13 C14 C15 . . 121.3(4) ?
C16 C15 C14 . . 122.6(4) ?
C15 C16 C17 . . 115.5(4) ?
C12 C17 N4 . . 107.1(3) ?
C12 C17 C16 . . 121.8(4) ?
N4 C17 C16 . . 131.0(4) ?
C6 C4 C5 . . 117.1(3) ?
C6 C4 P1 . . 113.4(3) ?
C5 C4 P1 . . 128.8(3) ?
N6 C5 N5 . . 108.2(3) ?
N6 C5 C4 . . 125.4(4) ?
N5 C5 C4 . . 126.4(3) ?
C27 C22 C23 . . 122.0(4) ?
C27 C22 N5 . . 106.9(3) ?
C23 C22 N5 . . 131.1(4) ?
C24 C23 C22 . . 116.5(4) ?
C23 C24 C25 . . 120.9(4) ?
C26 C25 C24 . . 122.1(4) ?
C25 C26 C27 . . 116.9(4) ?
C22 C27 C26 . . 121.5(4) ?
C22 C27 N6 . . 106.6(3) ?
C26 C27 N6 . . 131.8(4) ?
N7 C6 N8 . . 108.3(3) ?
N7 C6 C4 . . 127.5(3) ?
N8 C6 C4 . . 124.3(4) ?
C36 C31 N7 . . 106.1(4) ?
C36 C31 C32 . . 121.9(4) ?
N7 C31 C32 . . 131.9(4) ?
C33 C32 C31 . . 116.7(4) ?
C32 C33 C34 . . 121.5(4) ?
C35 C34 C33 . . 121.6(4) ?
C34 C35 C36 . . 117.0(4) ?
N8 C36 C31 . . 107.4(3) ?
N8 C36 C35 . . 131.4(4) ?
C31 C36 C35 . . 121.1(4) ?
N10 C39 C40 . . 177.8(10) ?
N11 C41 C42 . . 175.9(11) ?
C45 O1 C44 . . 107.7(19) ?
O1 C44 C43 . . 104.(2) ?
O1 C45 C46 . . 114.(2) ?
C2 N1 C11 . . 108.4(3) ?
C2 N1 C9 . . 125.9(3) ?
C11 N1 C9 . . 124.9(3) ?
C2 N2 C8 . . 109.9(3) ?
C2 N2 C10 . . 126.3(3) ?
C8 N2 C10 . . 123.8(3) ?
C3 N3 C12 . . 108.7(3) ?
C3 N3 C18 . . 126.3(3) ?
C12 N3 C18 . . 124.9(3) ?
C3 N4 C17 . . 108.6(3) ?
C3 N4 C19 . . 127.8(3) ?
C17 N4 C19 . . 123.2(3) ?
C5 N5 C22 . . 109.1(3) ?
C5 N5 C28 . . 126.0(3) ?
C22 N5 C28 . . 123.3(3) ?
C5 N6 C27 . . 109.2(3) ?
C5 N6 C29 . . 127.7(3) ?
C27 N6 C29 . . 123.0(3) ?
C6 N7 C31 . . 109.5(3) ?
C6 N7 C37 . . 127.2(3) ?
C31 N7 C37 . . 122.9(4) ?
C6 N8 C36 . . 108.6(3) ?
C6 N8 C38 . . 125.1(3) ?
C36 N8 C38 . . 125.0(3) ?
C1 P1 C4 . . 111.04(18) ?
F5 Sb1 F4 . . 89.26(14) ?
F5 Sb1 F2 . . 89.59(14) ?
F4 Sb1 F2 . . 90.24(15) ?
F5 Sb1 F6 . . 91.00(14) ?
F4 Sb1 F6 . . 90.48(15) ?
F2 Sb1 F6 . . 179.07(13) ?
F5 Sb1 F1 . . 89.76(14) ?
F4 Sb1 F1 . . 178.93(15) ?
F2 Sb1 F1 . . 90.19(15) ?
F6 Sb1 F1 . . 89.10(16) ?
F5 Sb1 F3 . . 178.59(15) ?
F4 Sb1 F3 . . 91.97(16) ?
F2 Sb1 F3 . . 89.71(14) ?
F6 Sb1 F3 . . 89.69(14) ?
F1 Sb1 F3 . . 89.02(15) ?
F7 Sb2 F9 . . 91.21(17) ?
F7 Sb2 F10 . . 179.05(16) ?
F9 Sb2 F10 . . 89.72(14) ?
F7 Sb2 F8 . . 89.07(14) ?
F9 Sb2 F8 . . 91.27(13) ?
F10 Sb2 F8 . . 90.72(13) ?
F7 Sb2 F12 . . 89.88(13) ?
F9 Sb2 F12 . . 91.41(14) ?
F10 Sb2 F12 . . 90.29(13) ?
F8 Sb2 F12 . . 177.14(13) ?
F7 Sb2 F11 . . 89.68(16) ?
F9 Sb2 F11 . . 178.74(15) ?
F10 Sb2 F11 . . 89.39(14) ?
F8 Sb2 F11 . . 87.86(13) ?
F12 Sb2 F11 . . 89.48(13) ?

