 
data_p1bwr
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C100 H96 B2 P6'
_chemical_formula_weight          1505.21
 
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'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            ?
_symmetry_space_group_name_H-M    ?
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    11.988(5)
_cell_length_b                    17.541(5)
_cell_length_c                    19.625(5)
_cell_angle_alpha                 90.000(5)
_cell_angle_beta                  100.984(5)
_cell_angle_gamma                 90.000(5)
_cell_volume                      4051(2)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.234
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1592
_exptl_absorpt_coefficient_mu     0.182
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71069
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             29925
_diffrn_reflns_av_R_equivalents   0.0575
_diffrn_reflns_av_sigmaI/netI     0.1015
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -22
_diffrn_reflns_limit_k_max        22
_diffrn_reflns_limit_l_min        -25
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_theta_min          1.06
_diffrn_reflns_theta_max          27.51
_reflns_number_total              16597
_reflns_number_gt                 12901
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_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)+(0.0000P)²+9.4153P] 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          16597
_refine_ls_number_parameters      973
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1493
_refine_ls_R_factor_gt            0.1225
_refine_ls_wR_factor_ref          0.2323
_refine_ls_wR_factor_gt           0.2170
_refine_ls_goodness_of_fit_ref    1.352
_refine_ls_restrained_S_all       1.352
_refine_ls_shift/su_max           0.066
_refine_ls_shift/su_mean          0.013
 
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
P1 P -0.10637(13) 0.20588(8) 0.19935(8) 0.0303(3) Uani 1 1 d . . .
P2 P -0.39362(12) 0.70592(8) 0.30071(8) 0.0297(3) Uani 1 1 d . . .
P3 P -0.12643(14) 0.31153(9) 0.24972(8) 0.0350(3) Uani 1 1 d . . .
P4 P -0.37342(14) 0.81165(9) 0.25043(8) 0.0357(3) Uani 1 1 d . . .
P5 P -0.03015(14) 0.26153(9) 0.34048(8) 0.0345(3) Uani 1 1 d . . .
P6 P -0.46980(14) 0.76140(9) 0.15945(8) 0.0340(3) Uani 1 1 d . . .
C7 C -0.4173(5) 0.7234(3) 0.3875(3) 0.0306(12) Uani 1 1 d . . .
C8 C 0.1371(5) -0.2057(3) 0.3021(3) 0.0374(13) Uani 1 1 d . . .
C9 C -0.0823(5) 0.2231(3) 0.1130(3) 0.0313(12) Uani 1 1 d . . .
C10 C -0.0263(5) -0.1160(3) 0.3374(3) 0.0321(12) Uani 1 1 d . . .
C11 C -0.6371(5) 0.2951(3) 0.1980(3) 0.0367(13) Uani 1 1 d . . .
C12 C -0.5371(5) 0.4079(3) 0.2831(3) 0.0339(12) Uani 1 1 d . . .
C13 C -0.4742(5) 0.3841(3) 0.1631(3) 0.0319(12) Uani 1 1 d . . .
C14 C -0.3927(5) 0.7002(3) 0.1113(3) 0.0346(13) Uani 1 1 d . . .
C15 C 0.0372(5) -0.0924(3) 0.2171(3) 0.0338(12) Uani 1 1 d . . .
C16 C -0.0512(6) 0.1488(4) 0.4383(3) 0.0409(14) Uani 1 1 d . . .
H16 H 0.0276 0.1454 0.4457 0.049 Uiso 1 1 calc R . .
C17 C 0.0353(5) 0.3345(3) 0.3987(3) 0.0393(14) Uani 1 1 d . . .
C18 C -0.3288(5) 0.1669(4) 0.2048(3) 0.0408(14) Uani 1 1 d . . .
H18 H -0.3385 0.2185 0.2130 0.049 Uiso 1 1 calc R . .
C19 C -0.5863(5) 0.4649(4) 0.3164(3) 0.0379(13) Uani 1 1 d . . .
H19 H -0.6512 0.4891 0.2928 0.046 Uiso 1 1 calc R . .
C20 C 0.1861(5) -0.0608(3) 0.3354(3) 0.0337(12) Uani 1 1 d . . .
C21 C -0.1080(5) 0.2001(3) 0.3892(3) 0.0342(13) Uani 1 1 d . . .
C22 C 0.0857(5) -0.0350(3) 0.1838(3) 0.0369(13) Uani 1 1 d . . .
H22 H 0.1499 -0.0102 0.2077 0.044 Uiso 1 1 calc R . .
C23 C -0.4496(6) 0.6487(3) 0.0620(3) 0.0412(14) Uani 1 1 d . . .
H23 H -0.5284 0.6450 0.0546 0.049 Uiso 1 1 calc R . .
C24 C -0.1707(5) 0.6668(4) 0.2957(3) 0.0422(15) Uani 1 1 d . . .
H24 H -0.1602 0.7186 0.2888 0.051 Uiso 1 1 calc R . .
C25 C -0.5353(5) 0.8343(4) 0.1015(3) 0.0389(14) Uani 1 1 d . . .
C26 C -0.6855(5) 0.4394(3) 0.1646(3) 0.0311(12) Uani 1 1 d . . .
C27 C -0.2243(5) 0.1412(3) 0.1933(3) 0.0350(13) Uani 1 1 d . . .
C28 C -0.2762(5) 0.6407(3) 0.3063(3) 0.0340(12) Uani 1 1 d . . .
C29 C -0.4429(5) 0.3276(3) 0.1202(3) 0.0385(14) Uani 1 1 d . . .
H29 H -0.4876 0.2841 0.1116 0.046 Uiso 1 1 calc R . .
C30 C -0.4922(6) 0.7808(4) 0.3968(3) 0.0439(15) Uani 1 1 d . . .
H30 H -0.5302 0.8080 0.3587 0.053 Uiso 1 1 calc R . .
C31 C -0.2259(6) 0.2040(4) 0.3769(3) 0.0462(16) Uani 1 1 d . . .
H31 H -0.2647 0.2366 0.3433 0.055 Uiso 1 1 calc R . .
C32 C -0.6367(6) 0.2471(4) 0.2548(4) 0.0506(18) Uani 1 1 d . . .
H32 H -0.6065 0.2651 0.2991 0.061 Uiso 1 1 calc R . .
C33 C -0.0079(6) 0.2806(4) 0.1030(3) 0.0456(16) Uani 1 1 d . . .
H33 H 0.0297 0.3082 0.1410 0.055 Uiso 1 1 calc R . .
C34 C -0.2742(6) 0.7041(4) 0.1228(3) 0.0465(16) Uani 1 1 d . . .
H34 H -0.2351 0.7374 0.1557 0.056 Uiso 1 1 calc R . .
C35 C 0.1366(6) -0.2532(4) 0.2448(4) 0.0506(18) Uani 1 1 d . . .
H35 H 0.1068 -0.2352 0.2006 0.061 Uiso 1 1 calc R . .
C36 C -0.0573(5) -0.1727(3) 0.3799(3) 0.0394(14) Uani 1 1 d . . .
H36 H -0.0122 -0.2160 0.3887 0.047 Uiso 1 1 calc R . .
C37 C -0.6723(6) 0.4992(3) 0.1211(3) 0.0359(13) Uani 1 1 d . . .
H37 H -0.6000 0.5094 0.1127 0.043 Uiso 1 1 calc R . .
C38 C -0.6879(6) 0.2633(4) 0.1334(4) 0.0524(18) Uani 1 1 d . . .
H38 H -0.6938 0.2936 0.0939 0.063 Uiso 1 1 calc R . .
C39 C -0.1344(6) 0.1815(4) 0.0560(3) 0.0458(16) Uani 1 1 d . . .
H39 H -0.1842 0.1425 0.0619 0.055 Uiso 1 1 calc R . .
C40 C 0.1714(5) -0.0006(3) 0.3791(3) 0.0357(13) Uani 1 1 d . . .
H40 H 0.0991 0.0096 0.3876 0.043 Uiso 1 1 calc R . .
C41 C -0.4016(6) 0.4469(4) 0.1716(3) 0.0426(15) Uani 1 1 d . . .
H41 H -0.4177 0.4865 0.1997 0.051 Uiso 1 1 calc R . .
B42 B 0.0827(6) -0.1191(4) 0.2980(3) 0.0312(13) Uani 1 1 d . . .
C43 C -0.3656(6) 0.6812(4) 0.4436(3) 0.0478(17) Uani 1 1 d . . .
H43 H -0.3163 0.6419 0.4376 0.057 Uiso 1 1 calc R . .
C44 C 0.0771(5) 0.2035(3) 0.3112(3) 0.0376(13) Uani 1 1 d . . .
H44A H 0.1341 0.2359 0.2969 0.045 Uiso 1 1 calc R . .
H44B H 0.1143 0.1708 0.3485 0.045 Uiso 1 1 calc R . .
B45 B -0.5834(6) 0.3813(4) 0.2023(4) 0.0331(14) Uani 1 1 d . . .
C46 C -0.7967(6) 0.4288(3) 0.1766(4) 0.0449(16) Uani 1 1 d . . .
H46 H -0.8101 0.3899 0.2063 0.054 Uiso 1 1 calc R . .
C47 C 0.0407(6) -0.0131(4) 0.1151(3) 0.0480(16) Uani 1 1 d . . .
H47 H 0.0745 0.0263 0.0946 0.058 Uiso 1 1 calc R . .
C48 C 0.1878(6) -0.2366(4) 0.3668(4) 0.0552(19) Uani 1 1 d . . .
H48 H 0.1936 -0.2062 0.4062 0.066 Uiso 1 1 calc R . .
C49 C -0.4407(6) 0.3723(4) 0.3222(3) 0.0463(16) Uani 1 1 d . . .
H49 H -0.4050 0.3340 0.3015 0.056 Uiso 1 1 calc R . .
C50 C 0.0178(5) 0.1554(3) 0.2500(3) 0.0377(13) Uani 1 1 d . . .
H50A H -0.0070 0.1076 0.2671 0.045 Uiso 1 1 calc R . .
H50B H 0.0711 0.1437 0.2200 0.045 Uiso 1 1 calc R . .
C51 C -0.2103(5) 0.0630(3) 0.1818(3) 0.0390(14) Uani 1 1 d . . .
H51 H -0.1410 0.0448 0.1740 0.047 Uiso 1 1 calc R . .
C52 C 0.2969(5) -0.0711(4) 0.3231(4) 0.0449(16) Uani 1 1 d . . .
H52 H 0.3102 -0.1096 0.2931 0.054 Uiso 1 1 calc R . .
C53 C -0.0979(5) -0.0532(4) 0.3284(3) 0.0420(15) Uani 1 1 d . . .
H53 H -0.0812 -0.0138 0.3004 0.050 Uiso 1 1 calc R . .
C54 C -0.0593(5) -0.1278(4) 0.1785(3) 0.0435(15) Uani 1 1 d . . .
H54 H -0.0952 -0.1660 0.1992 0.052 Uiso 1 1 calc R . .
C55 C -0.5773(5) 0.7041(3) 0.1888(3) 0.0382(13) Uani 1 1 d . . .
H55A H -0.6341 0.7367 0.2030 0.046 Uiso 1 1 calc R . .
H55B H -0.6147 0.6713 0.1516 0.046 Uiso 1 1 calc R . .
C56 C -0.5186(5) 0.6559(3) 0.2501(3) 0.0382(13) Uani 1 1 d . . .
H56A H -0.4944 0.6080 0.2331 0.046 Uiso 1 1 calc R . .
H56B H -0.5721 0.6447 0.2801 0.046 Uiso 1 1 calc R . .
C57 C -0.0823(6) 0.6173(5) 0.2953(4) 0.0536(18) Uani 1 1 d . . .
H57 H -0.0127 0.6356 0.2882 0.064 Uiso 1 1 calc R . .
C58 C -0.5409(6) 0.4870(4) 0.3848(3) 0.0478(16) Uani 1 1 d . . .
H58 H -0.5742 0.5267 0.4052 0.057 Uiso 1 1 calc R . .
C59 C -0.0419(7) 0.2552(4) -0.0191(4) 0.0559(19) Uani 1 1 d . . .
H59 H -0.0294 0.2661 -0.0635 0.067 Uiso 1 1 calc R . .
C60 C -0.3077(6) 0.4542(4) 0.1411(4) 0.0535(18) Uani 1 1 d . . .
H60 H -0.2642 0.4983 0.1484 0.064 Uiso 1 1 calc R . .
C61 C -0.0522(6) -0.0495(4) 0.0783(3) 0.0522(18) Uani 1 1 d . . .
H61 H -0.0811 -0.0355 0.0326 0.063 Uiso 1 1 calc R . .
C62 C -0.1999(6) 0.5137(4) 0.3175(4) 0.0485(17) Uani 1 1 d . . .
H62 H -0.2090 0.4619 0.3251 0.058 Uiso 1 1 calc R . .
C63 C -0.1928(6) -0.0456(4) 0.3587(4) 0.0525(18) Uani 1 1 d . . .
H63 H -0.2369 -0.0017 0.3511 0.063 Uiso 1 1 calc R . .
C64 C -0.2998(6) 0.0131(4) 0.1822(4) 0.0475(16) Uani 1 1 d . . .
H64 H -0.2911 -0.0386 0.1742 0.057 Uiso 1 1 calc R . .
C65 C -0.2218(6) -0.1026(5) 0.3998(4) 0.0563(19) Uani 1 1 d . . .
H65 H -0.2854 -0.0982 0.4202 0.068 Uiso 1 1 calc R . .
C66 C -0.2892(5) 0.5629(3) 0.3181(3) 0.0393(14) Uani 1 1 d . . .
H66 H -0.3581 0.5445 0.3265 0.047 Uiso 1 1 calc R . .
C67 C 0.3877(6) -0.0254(4) 0.3544(4) 0.0556(19) Uani 1 1 d . . .
H67 H 0.4598 -0.0341 0.3451 0.067 Uiso 1 1 calc R . .
C68 C -0.4590(7) 0.7547(4) 0.5182(4) 0.058(2) Uani 1 1 d . . .
H68 H -0.4731 0.7649 0.5623 0.069 Uiso 1 1 calc R . .
C69 C -0.2771(6) 0.3978(5) 0.1002(3) 0.056(2) Uani 1 1 d . . .
H69 H -0.2127 0.4020 0.0804 0.067 Uiso 1 1 calc R . .
C70 C -0.2722(6) 0.6083(4) 0.0361(3) 0.0493(17) Uani 1 1 d . . .
H70 H -0.2317 0.5776 0.0108 0.059 Uiso 1 1 calc R . .
C71 C -0.2281(6) 0.1080(4) 0.4640(3) 0.0487(17) Uani 1 1 d . . .
H71 H -0.2686 0.0770 0.4890 0.058 Uiso 1 1 calc R . .
C72 C -0.5135(6) 0.8424(4) 0.0345(3) 0.0475(16) Uani 1 1 d . . .
H72 H -0.4650 0.8084 0.0183 0.057 Uiso 1 1 calc R . .
C73 C -0.4182(6) 0.1175(5) 0.2044(4) 0.0543(19) Uani 1 1 d . . .
H73 H -0.4883 0.1358 0.2106 0.065 Uiso 1 1 calc R . .
C74 C -0.4478(7) 0.4502(4) 0.4215(3) 0.0535(18) Uani 1 1 d . . .
H74 H -0.4189 0.4642 0.4672 0.064 Uiso 1 1 calc R . .
C75 C 0.0127(6) 0.3421(4) 0.4658(3) 0.0467(16) Uani 1 1 d . . .
H75 H -0.0358 0.3081 0.4818 0.056 Uiso 1 1 calc R . .
C76 C 0.0115(7) 0.2976(4) 0.0370(4) 0.058(2) Uani 1 1 d . . .
H76 H 0.0602 0.3372 0.0308 0.070 Uiso 1 1 calc R . .
C77 C 0.1103(6) 0.3856(4) 0.3768(4) 0.0492(17) Uani 1 1 d . . .
H77 H 0.1273 0.3805 0.3328 0.059 Uiso 1 1 calc R . .
C78 C -0.1542(6) -0.1666(4) 0.4101(3) 0.0513(18) Uani 1 1 d . . .
H78 H -0.1729 -0.2063 0.4373 0.062 Uiso 1 1 calc R . .
C79 C 0.1807(7) -0.3281(4) 0.2530(5) 0.065(2) Uani 1 1 d . . .
H79 H 0.1801 -0.3585 0.2141 0.077 Uiso 1 1 calc R . .
C80 C -0.7629(7) 0.5453(4) 0.0889(3) 0.0497(18) Uani 1 1 d . . .
H80 H -0.7500 0.5843 0.0591 0.060 Uiso 1 1 calc R . .
C81 C -0.8871(6) 0.4745(4) 0.1456(4) 0.0561(19) Uani 1 1 d . . .
H81 H -0.9593 0.4656 0.1549 0.067 Uiso 1 1 calc R . .
C82 C -0.1138(7) 0.1966(4) -0.0090(3) 0.059(2) Uani 1 1 d . . .
H82 H -0.1486 0.1672 -0.0465 0.070 Uiso 1 1 calc R . .
C83 C 0.2639(6) 0.0454(4) 0.4109(3) 0.0487(17) Uani 1 1 d . . .
H83 H 0.2515 0.0847 0.4402 0.058 Uiso 1 1 calc R . .
C84 C -0.1033(6) -0.1075(4) 0.1096(3) 0.0550(19) Uani 1 1 d . . .
H84 H -0.1665 -0.1327 0.0848 0.066 Uiso 1 1 calc R . .
C85 C -0.0965(6) 0.5406(4) 0.3055(4) 0.0544(19) Uani 1 1 d . . .
H85 H -0.0370 0.5069 0.3044 0.065 Uiso 1 1 calc R . .
C86 C 0.3713(6) 0.0328(4) 0.3990(4) 0.0534(19) Uani 1 1 d . . .
H86 H 0.4320 0.0627 0.4205 0.064 Uiso 1 1 calc R . .
C87 C -0.6105(6) 0.8853(4) 0.1232(4) 0.0502(17) Uani 1 1 d . . .
H87 H -0.6278 0.8798 0.1671 0.060 Uiso 1 1 calc R . .
C88 C -0.7249(7) 0.1449(4) 0.1825(6) 0.069(3) Uani 1 1 d . . .
H88 H -0.7523 0.0952 0.1773 0.083 Uiso 1 1 calc R . .
C89 C -0.3462(6) 0.3342(4) 0.0896(3) 0.0511(18) Uani 1 1 d . . .
H89 H -0.3285 0.2949 0.0617 0.061 Uiso 1 1 calc R . .
C90 C -0.3866(7) 0.6968(5) 0.5092(4) 0.061(2) Uani 1 1 d . . .
H90 H -0.3516 0.6680 0.5471 0.073 Uiso 1 1 calc R . .
C91 C -0.1105(6) 0.1039(4) 0.4752(3) 0.0457(16) Uani 1 1 d . . .
H91 H -0.0721 0.0702 0.5081 0.055 Uiso 1 1 calc R . .
C92 C -0.6356(6) 0.9508(4) 0.0149(4) 0.059(2) Uani 1 1 d . . .
H92 H -0.6687 0.9899 -0.0140 0.070 Uiso 1 1 calc R . .
C93 C -0.3967(6) 0.3923(4) 0.3906(3) 0.0525(18) Uani 1 1 d . . .
H93 H -0.3335 0.3671 0.4154 0.063 Uiso 1 1 calc R . .
C94 C -0.4031(6) 0.0409(4) 0.1947(4) 0.0529(18) Uani 1 1 d . . .
H94 H -0.4624 0.0072 0.1965 0.063 Uiso 1 1 calc R . .
C95 C -0.5109(7) 0.7979(4) 0.4630(4) 0.060(2) Uani 1 1 d . . .
H95 H -0.5580 0.8382 0.4696 0.073 Uiso 1 1 calc R . .
C96 C -0.3895(6) 0.6041(4) 0.0248(3) 0.0465(16) Uani 1 1 d . . .
H96 H -0.4277 0.5706 -0.0083 0.056 Uiso 1 1 calc R . .
C97 C 0.1357(7) 0.4511(4) 0.4850(4) 0.060(2) Uani 1 1 d . . .
H97 H 0.1686 0.4903 0.5139 0.073 Uiso 1 1 calc R . .
C98 C -0.8711(6) 0.5331(4) 0.1012(4) 0.055(2) Uani 1 1 d . . .
H98 H -0.9316 0.5635 0.0802 0.066 Uiso 1 1 calc R . .
C99 C -0.2159(7) 0.6580(4) 0.0848(4) 0.0562(19) Uani 1 1 d . . .
H99 H -0.1371 0.6607 0.0923 0.067 Uiso 1 1 calc R . .
C100 C -0.6808(6) 0.1720(4) 0.2474(5) 0.063(2) Uani 1 1 d . . .
H100 H -0.6798 0.1414 0.2863 0.076 Uiso 1 1 calc R . .
C101 C 0.2243(7) -0.3562(4) 0.3177(6) 0.071(3) Uani 1 1 d . . .
H101 H 0.2503 -0.4062 0.3231 0.085 Uiso 1 1 calc R . .
C102 C -0.7291(7) 0.1897(4) 0.1256(5) 0.067(2) Uani 1 1 d . . .
H102 H -0.7597 0.1709 0.0817 0.080 Uiso 1 1 calc R . .
C103 C -0.2843(7) 0.1583(4) 0.4157(4) 0.058(2) Uani 1 1 d . . .
H103 H -0.3631 0.1617 0.4090 0.070 Uiso 1 1 calc R . .
C104 C 0.1595(7) 0.4436(4) 0.4196(4) 0.060(2) Uani 1 1 d . . .
H104 H 0.2088 0.4777 0.4042 0.072 Uiso 1 1 calc R . .
C105 C 0.2294(6) -0.3102(4) 0.3743(5) 0.069(2) Uani 1 1 d . . .
H105 H 0.2611 -0.3285 0.4182 0.083 Uiso 1 1 calc R . .
C106 C -0.5632(7) 0.9003(4) -0.0078(4) 0.059(2) Uani 1 1 d . . .
H106 H -0.5477 0.9054 -0.0522 0.071 Uiso 1 1 calc R . .
C107 C -0.6596(7) 0.9433(4) 0.0811(4) 0.060(2) Uani 1 1 d . . .
H107 H -0.7086 0.9774 0.0968 0.072 Uiso 1 1 calc R . .
C108 C 0.0629(7) 0.4004(4) 0.5080(4) 0.059(2) Uani 1 1 d . . .
H108 H 0.0474 0.4056 0.5525 0.071 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
P1 C9 1.798(6) . ?
P1 C27 1.799(6) . ?
P1 C50 1.850(6) . ?
P1 P3 2.135(2) . ?
P2 C28 1.801(6) . ?
P2 C7 1.806(6) . ?
P2 C56 1.853(6) . ?
P2 P4 2.136(2) . ?
P3 P5 2.119(2) . ?
P4 P6 2.124(2) . ?
P5 C17 1.794(6) . ?
P5 C44 1.816(6) . ?
P5 C21 1.814(6) . ?
P6 C25 1.791(6) . ?
P6 C14 1.798(6) . ?
P6 C55 1.813(6) . ?
C7 C30 1.383(8) . ?
C7 C43 1.373(8) . ?
C8 C35 1.398(9) . ?
C8 C48 1.408(9) . ?
C8 B42 1.649(8) . ?
C9 C39 1.382(8) . ?
C9 C33 1.384(8) . ?
C10 C36 1.393(7) . ?
C10 C53 1.387(8) . ?
C10 B42 1.641(9) . ?
C11 C32 1.396(9) . ?
C11 C38 1.413(9) . ?
C11 B45 1.638(8) . ?
C12 C19 1.386(8) . ?
C12 C49 1.406(8) . ?
C12 B45 1.645(9) . ?
C13 C29 1.396(8) . ?
C13 C41 1.394(8) . ?
C13 B45 1.640(9) . ?
C14 C34 1.397(9) . ?
C14 C23 1.403(7) . ?
C15 C22 1.386(8) . ?
C15 C54 1.402(8) . ?
C15 B42 1.645(8) . ?
C16 C91 1.360(9) . ?
C16 C21 1.395(7) . ?
C17 C75 1.400(9) . ?
C17 C77 1.394(9) . ?
C18 C73 1.378(9) . ?
C18 C27 1.389(8) . ?
C19 C58 1.403(8) . ?
C20 C40 1.392(8) . ?
C20 C52 1.406(9) . ?
C20 B42 1.666(9) . ?
C21 C31 1.389(9) . ?
C22 C47 1.408(8) . ?
C23 C96 1.366(9) . ?
C24 C57 1.371(9) . ?
C24 C28 1.398(8) . ?
C25 C72 1.396(8) . ?
C25 C87 1.392(9) . ?
C26 C37 1.381(8) . ?
C26 C46 1.409(8) . ?
C26 B45 1.656(9) . ?
C27 C51 1.406(8) . ?
C28 C66 1.398(8) . ?
C29 C89 1.409(9) . ?
C30 C95 1.392(8) . ?
C31 C103 1.384(9) . ?
C32 C100 1.418(10) . ?
C33 C76 1.391(9) . ?
C34 C99 1.376(9) . ?
C35 C79 1.414(10) . ?
C36 C78 1.405(9) . ?
C37 C80 1.405(8) . ?
C38 C102 1.381(9) . ?
C39 C82 1.370(8) . ?
C40 C83 1.417(8) . ?
C41 C60 1.379(9) . ?
C43 C90 1.385(9) . ?
C44 C50 1.529(8) . ?
C46 C81 1.392(9) . ?
C47 C61 1.364(9) . ?
C48 C105 1.381(9) . ?
C49 C93 1.392(9) . ?
C51 C64 1.386(8) . ?
C52 C67 1.396(9) . ?
C53 C63 1.387(9) . ?
C54 C84 1.401(9) . ?
C55 C56 1.527(8) . ?
C57 C85 1.377(10) . ?
C58 C74 1.370(9) . ?
C59 C76 1.381(10) . ?
C59 C82 1.382(9) . ?
C60 C69 1.367(10) . ?
C61 C84 1.390(9) . ?
C62 C66 1.378(8) . ?
C62 C85 1.388(10) . ?
C63 C65 1.371(10) . ?
C64 C94 1.396(10) . ?
C65 C78 1.377(10) . ?
C67 C86 1.382(10) . ?
C68 C90 1.369(10) . ?
C68 C95 1.370(9) . ?
C69 C89 1.381(10) . ?
C70 C96 1.383(10) . ?
C70 C99 1.373(9) . ?
C71 C103 1.373(9) . ?
C71 C91 1.386(9) . ?
C72 C106 1.374(9) . ?
C73 C94 1.373(10) . ?
C74 C93 1.384(9) . ?
C75 C108 1.380(9) . ?
C77 C104 1.378(9) . ?
C79 C101 1.370(12) . ?
C80 C98 1.380(10) . ?
C81 C98 1.385(10) . ?
C83 C86 1.369(10) . ?
C87 C107 1.371(9) . ?
C88 C102 1.359(12) . ?
C88 C100 1.368(12) . ?
C92 C106 1.372(11) . ?
C92 C107 1.389(11) . ?
C97 C104 1.374(11) . ?
C97 C108 1.380(11) . ?
C101 C105 1.364(12) . ?
 
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
C9 P1 C27 108.0(3) . . ?
C9 P1 C50 109.2(3) . . ?
C27 P1 C50 106.0(3) . . ?
C9 P1 P3 110.04(19) . . ?
C27 P1 P3 114.9(2) . . ?
C50 P1 P3 108.5(2) . . ?
C28 P2 C7 108.2(3) . . ?
C28 P2 C56 106.0(3) . . ?
C7 P2 C56 109.3(3) . . ?
C28 P2 P4 115.0(2) . . ?
C7 P2 P4 109.90(19) . . ?
C56 P2 P4 108.3(2) . . ?
P5 P3 P1 86.48(8) . . ?
P6 P4 P2 86.37(8) . . ?
C17 P5 C44 110.6(3) . . ?
C17 P5 C21 107.1(3) . . ?
C44 P5 C21 107.5(3) . . ?
C17 P5 P3 110.0(2) . . ?
C44 P5 P3 105.7(2) . . ?
C21 P5 P3 115.9(2) . . ?
C25 P6 C14 107.4(3) . . ?
C25 P6 C55 110.3(3) . . ?
C14 P6 C55 107.7(3) . . ?
C25 P6 P4 109.9(2) . . ?
C14 P6 P4 116.0(2) . . ?
C55 P6 P4 105.6(2) . . ?
C30 C7 C43 119.4(6) . . ?
C30 C7 P2 118.1(4) . . ?
C43 C7 P2 122.5(5) . . ?
C35 C8 C48 115.5(6) . . ?
C35 C8 B42 124.6(6) . . ?
C48 C8 B42 119.9(6) . . ?
C39 C9 C33 118.3(6) . . ?
C39 C9 P1 123.0(5) . . ?
C33 C9 P1 118.6(4) . . ?
C36 C10 C53 114.4(6) . . ?
C36 C10 B42 125.9(5) . . ?
C53 C10 B42 119.7(5) . . ?
C32 C11 C38 114.5(6) . . ?
C32 C11 B45 125.0(6) . . ?
C38 C11 B45 120.5(6) . . ?
C19 C12 C49 116.3(5) . . ?
C19 C12 B45 124.3(5) . . ?
C49 C12 B45 119.4(5) . . ?
C29 C13 C41 113.5(6) . . ?
C29 C13 B45 126.3(5) . . ?
C41 C13 B45 120.2(5) . . ?
C34 C14 C23 119.2(6) . . ?
C34 C14 P6 119.7(4) . . ?
C23 C14 P6 121.1(5) . . ?
C22 C15 C54 116.4(6) . . ?
C22 C15 B42 124.7(5) . . ?
C54 C15 B42 118.9(5) . . ?
C91 C16 C21 120.3(6) . . ?
C75 C17 C77 118.6(6) . . ?
C75 C17 P5 121.9(5) . . ?
C77 C17 P5 119.5(5) . . ?
C73 C18 C27 121.2(6) . . ?
C12 C19 C58 121.9(6) . . ?
C40 C20 C52 115.9(6) . . ?
C40 C20 B42 124.5(5) . . ?
C52 C20 B42 119.6(5) . . ?
C16 C21 C31 119.9(6) . . ?
C16 C21 P5 120.9(5) . . ?
C31 C21 P5 119.2(4) . . ?
C15 C22 C47 122.1(6) . . ?
C96 C23 C14 120.1(6) . . ?
C57 C24 C28 121.0(6) . . ?
C72 C25 C87 118.1(6) . . ?
C72 C25 P6 122.2(5) . . ?
C87 C25 P6 119.7(5) . . ?
C37 C26 C46 115.3(5) . . ?
C37 C26 B45 125.6(5) . . ?
C46 C26 B45 119.1(5) . . ?
C18 C27 C51 118.8(6) . . ?
C18 C27 P1 120.4(5) . . ?
C51 C27 P1 120.6(4) . . ?
C24 C28 C66 118.6(6) . . ?
C24 C28 P2 120.1(5) . . ?
C66 C28 P2 121.3(4) . . ?
C13 C29 C89 122.5(6) . . ?
C7 C30 C95 120.3(6) . . ?
C103 C31 C21 118.8(6) . . ?
C11 C32 C100 122.3(8) . . ?
C9 C33 C76 120.9(6) . . ?
C99 C34 C14 119.4(6) . . ?
C8 C35 C79 121.2(8) . . ?
C10 C36 C78 122.4(6) . . ?
C26 C37 C80 123.0(6) . . ?
C102 C38 C11 123.5(7) . . ?
C82 C39 C9 121.2(6) . . ?
C20 C40 C83 121.5(6) . . ?
C60 C41 C13 124.3(7) . . ?
C15 B42 C10 107.4(5) . . ?
C15 B42 C8 111.4(5) . . ?
C10 B42 C8 110.5(5) . . ?
C15 B42 C20 109.4(5) . . ?
C10 B42 C20 111.4(5) . . ?
C8 B42 C20 106.8(5) . . ?
C7 C43 C90 120.3(6) . . ?
C50 C44 P5 107.9(4) . . ?
C11 B45 C12 111.6(5) . . ?
C11 B45 C13 110.1(5) . . ?
C12 B45 C13 106.9(5) . . ?
C11 B45 C26 107.1(5) . . ?
C12 B45 C26 110.0(5) . . ?
C13 B45 C26 111.1(5) . . ?
C81 C46 C26 122.2(6) . . ?
C61 C47 C22 120.3(6) . . ?
C105 C48 C8 122.8(8) . . ?
C93 C49 C12 122.4(6) . . ?
C44 C50 P1 111.3(4) . . ?
C64 C51 C27 120.0(6) . . ?
C67 C52 C20 122.3(6) . . ?
C10 C53 C63 124.2(7) . . ?
C84 C54 C15 121.9(6) . . ?
C56 C55 P6 108.0(4) . . ?
C55 C56 P2 111.4(4) . . ?
C24 C57 C85 120.2(7) . . ?
C74 C58 C19 120.1(6) . . ?
C76 C59 C82 119.5(6) . . ?
C69 C60 C41 121.4(7) . . ?
C47 C61 C84 119.5(6) . . ?
C66 C62 C85 120.6(7) . . ?
C65 C63 C53 120.1(7) . . ?
C51 C64 C94 119.6(7) . . ?
C63 C65 C78 118.2(7) . . ?
C62 C66 C28 119.9(6) . . ?
C86 C67 C52 120.6(7) . . ?
C90 C68 C95 120.8(7) . . ?
C60 C69 C89 116.9(7) . . ?
C96 C70 C99 119.6(6) . . ?
C103 C71 C91 119.6(7) . . ?
C106 C72 C25 120.4(7) . . ?
C94 C73 C18 119.6(6) . . ?
C58 C74 C93 120.0(6) . . ?
C108 C75 C17 119.7(7) . . ?
C59 C76 C33 119.6(6) . . ?
C104 C77 C17 120.9(7) . . ?
C65 C78 C36 120.7(6) . . ?
C101 C79 C35 120.5(7) . . ?
C98 C80 C37 120.3(6) . . ?
C98 C81 C46 120.8(7) . . ?
C39 C82 C59 120.4(6) . . ?
C86 C83 C40 121.1(6) . . ?
C61 C84 C54 119.8(6) . . ?
C57 C85 C62 119.7(6) . . ?
C83 C86 C67 118.6(6) . . ?
C107 C87 C25 121.4(7) . . ?
C102 C88 C100 120.7(7) . . ?
C69 C89 C29 121.3(7) . . ?
C68 C90 C43 119.9(7) . . ?
C16 C91 C71 120.3(6) . . ?
C106 C92 C107 120.0(7) . . ?
C74 C93 C49 119.3(6) . . ?
C73 C94 C64 120.7(6) . . ?
C68 C95 C30 119.2(6) . . ?
C23 C96 C70 120.5(6) . . ?
C104 C97 C108 120.1(7) . . ?
C80 C98 C81 118.2(6) . . ?
C34 C99 C70 121.2(7) . . ?
C88 C100 C32 119.3(7) . . ?
C105 C101 C79 119.5(7) . . ?
C88 C102 C38 119.7(8) . . ?
C71 C103 C31 121.2(7) . . ?
C97 C104 C77 119.9(8) . . ?
C101 C105 C48 120.4(9) . . ?
C92 C106 C72 120.6(7) . . ?
C87 C107 C92 119.4(8) . . ?
C97 C108 C75 120.7(7) . . ?
 
_diffrn_measured_fraction_theta_max    0.889
_diffrn_reflns_theta_full              27.51
_diffrn_measured_fraction_theta_full   0.889
_refine_diff_density_max    0.398
_refine_diff_density_min   -0.481
_refine_diff_density_rms    0.070
