 
data_s92 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C36 H43 B10 Cu P2' 
_chemical_formula_weight          709.28 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
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' 
 'Cu'  'Cu'   0.3201   1.2651 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P21/n
_symmetry_space_group_name_hall   '-P 2yn'
 
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                    15.946(12) 
_cell_length_b                    12.558(8) 
_cell_length_c                    19.752(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  107.573(13) 
_cell_angle_gamma                 90.00 
_cell_volume                      3770.8(54) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     120(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.14 
_exptl_crystal_size_min           0.14 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.249 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1472 
_exptl_absorpt_coefficient_mu     0.690 
_exptl_absorpt_correction_type    none
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       120(2) 
_diffrn_radiation_wavelength      0.71069 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
 'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_standards_number         'None'
_diffrn_standards_interval_count 'N/A'
_diffrn_standards_interval_time  'N/A'
_diffrn_standards_decay_%        'N/A'
_diffrn_reflns_number             11502 
_diffrn_reflns_av_R_equivalents   0.0621 
_diffrn_reflns_av_sigmaI/netI     0.1314 
_diffrn_reflns_limit_h_min        -18 
_diffrn_reflns_limit_h_max        18 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        8 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          1.95 
_diffrn_reflns_theta_max          25.04 
_reflns_number_total              5360 
_reflns_number_gt           3792 
_reflns_threshold_expression        >2sigma(I) 

_computing_data_collection        'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_cell_refinement        REFINE
_computing_data_reduction         'ABSURD (Karaulov, 1992)'
_computing_structure_solution     'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_computing_structure_refinement   'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material   SHELXL97
 
_refine_special_details 
; 
 Refinement on F² for ALL reflections except for 6 with very negative F² 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F², conventional R-factors R 
 are based on F, with F set to zero for negative F². The observed criterion 
 of F² > 2sigma(F²) is used only for calculating _R_factor_obs 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)+(0.0476P)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        0 
_refine_ls_number_reflns          5354 
_refine_ls_number_parameters      494 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0669 
_refine_ls_R_factor_gt           0.0466 
_refine_ls_wR_factor_all          0.1114 
_refine_ls_wR_factor_ref          0.1047 
_refine_ls_goodness_of_fit_all    0.939 
_refine_ls_goodness_of_fit_ref    1.095 
_refine_ls_restrained_S_all       0.964 
_refine_ls_restrained_S_obs       1.095 
_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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Cu1 Cu 0.49539(3) 0.22543(4) 0.24039(2) 0.01544(15) Uani 1 d . . 
P1 P 0.42493(6) 0.32152(8) 0.30445(5) 0.0148(2) Uani 1 d . . 
P2 P 0.45867(6) 0.25686(8) 0.12299(5) 0.0157(2) Uani 1 d . . 
B1 B 0.5560(3) 0.0678(4) 0.2803(2) 0.0173(10) Uani 1 d . . 
H1A H 0.4958(24) 0.0766(32) 0.2834(21) 0.034(11) Uiso 1 d . . 
B2 B 0.6054(3) -0.0515(4) 0.3114(2) 0.0194(11) Uani 1 d . . 
H2A H 0.5689(21) -0.1126(29) 0.3339(18) 0.024(10) Uiso 1 d . . 
B3 B 0.6521(3) 0.0656(4) 0.3558(3) 0.0188(11) Uani 1 d . . 
H3A H 0.6574(23) 0.0725(30) 0.4100(21) 0.029(11) Uiso 1 d . . 
B4 B 0.7348(3) 0.1061(4) 0.3186(3) 0.0235(11) Uani 1 d . . 
H4A H 0.7932(27) 0.1570(34) 0.3391(22) 0.052(13) Uiso 1 d . . 
H4B H 0.6892(21) 0.1576(29) 0.2628(18) 0.023(10) Uiso 1 d . . 
B5 B 0.6306(3) 0.1660(4) 0.2927(2) 0.0190(10) Uani 1 d . . 
H5A H 0.6277(21) 0.2534(30) 0.2976(18) 0.022(10) Uiso 1 d . . 
B6 B 0.5693(3) -0.0382(4) 0.2168(3) 0.0234(11) Uani 1 d . . 
H6A H 0.5113(23) -0.0789(31) 0.1878(20) 0.027(11) Uiso 1 d . . 
H6B H 0.5961(25) 0.0204(34) 0.1791(21) 0.042(12) Uiso 1 d . . 
B7 B 0.6608(4) -0.0406(4) 0.1836(3) 0.0331(13) Uani 1 d . . 
H7A H 0.6641(24) -0.0662(33) 0.1329(22) 0.038(12) Uiso 1 d . . 
H7B H 0.7209(27) 0.0310(37) 0.2089(23) 0.049(13) Uiso 1 d . . 
B8 B 0.7474(3) 0.4805(4) 0.2416(3) 0.0280(12) Uani 1 d . . 
H8A H 0.8132(26) -0.0385(34) 0.2622(22) 0.043(12) Uiso 1 d . . 
B9 B 0.8308(3) 0.3906(4) 0.2407(3) 0.0250(11) Uani 1 d . . 
H9A H 0.6790(21) -0.1938(31) 0.2680(18) 0.023(10) Uiso 1 d . . 
B10 B 0.7776(3) 0.4705(4) 0.1646(3) 0.0233(11) Uani 1 d . . 
H10A H 0.7757(19) -0.0644(25) 0.3837(17) 0.008(9) Uiso 1 d . . 
C1 C 0.3110(2) 0.3544(3) 0.2577(2) 0.0174(9) Uani 1 d . . 
C2 C 0.2766(2) 0.4560(3) 0.2522(2) 0.0273(11) Uani 1 d . . 
H2 H 0.3116(2) 0.5119(3) 0.2759(2) 0.033 Uiso 1 calc R . 
C3 C 0.1910(2) 0.4756(4) 0.2123(2) 0.0372(12) Uani 1 d . . 
H3 H 0.1693(2) 0.5448(4) 0.2074(2) 0.045 Uiso 1 calc R . 
C4 C 0.1378(3) 0.3929(4) 0.1795(3) 0.0417(13) Uani 1 d . . 
H4 H 0.0794(3) 0.4057(4) 0.1538(3) 0.050 Uiso 1 calc R . 
C5 C 0.1703(3) 0.2930(4) 0.1846(3) 0.0404(13) Uani 1 d . . 
H5 H 0.1341(3) 0.2374(4) 0.1621(3) 0.048 Uiso 1 calc R . 
C6 C 0.2567(2) 0.2724(4) 0.2228(2) 0.0296(11) Uani 1 d . . 
H6 H 0.2785(2) 0.2033(4) 0.2251(2) 0.036 Uiso 1 calc R . 
C7 C 0.4756(2) 0.4491(3) 0.3340(2) 0.0157(9) Uani 1 d . . 
C8 C 0.4712(2) 0.4995(3) 0.3953(2) 0.0171(9) Uani 1 d . . 
H8 H 0.4423(2) 0.4668(3) 0.4241(2) 0.020 Uiso 1 calc R . 
C9 C 0.5095(2) 0.5978(3) 0.4138(2) 0.0193(9) Uani 1 d . . 
H9 H 0.5066(2) 0.6308(3) 0.4551(2) 0.023 Uiso 1 calc R . 
C10 C 0.5519(2) 0.6474(3) 0.3716(2) 0.0215(10) Uani 1 d . . 
H10 H 0.5775(2) 0.7138(3) 0.3844(2) 0.026 Uiso 1 calc R . 
C11 C 0.5569(2) 0.5993(3) 0.3101(2) 0.0281(10) Uani 1 d . . 
H11 H 0.5851(2) 0.6334(3) 0.2812(2) 0.034 Uiso 1 calc R . 
C12 C 0.5195(2) 0.4995(3) 0.2919(2) 0.0227(10) Uani 1 d . . 
H12 H 0.5238(2) 0.4660(3) 0.2511(2) 0.027 Uiso 1 calc R . 
C13 C 0.4182(2) 0.2559(3) 0.3854(2) 0.0175(9) Uani 1 d . . 
C14 C 0.3440(2) 0.2523(3) 0.4071(2) 0.0250(10) Uani 1 d . . 
H14 H 0.2937(2) 0.2888(3) 0.3816(2) 0.030 Uiso 1 calc R . 
C15 C 0.3440(3) 0.1942(4) 0.4674(2) 0.0365(12) Uani 1 d . . 
H15 H 0.2941(3) 0.1928(4) 0.4824(2) 0.044 Uiso 1 calc R . 
C16 C 0.4180(3) 0.1390(3) 0.5043(2) 0.0325(11) Uani 1 d . . 
H16 H 0.4174(3) 0.0983(3) 0.5435(2) 0.039 Uiso 1 calc R . 
C17 C 0.4928(3) 0.1436(3) 0.4838(2) 0.0314(11) Uani 1 d . . 
H17 H 0.5433(3) 0.1078(3) 0.5098(2) 0.038 Uiso 1 calc R . 
C18 C 0.4929(3) 0.2012(3) 0.4244(2) 0.0217(9) Uani 1 d . . 
H18 H 0.5435(3) 0.2036(3) 0.4104(2) 0.026 Uiso 1 calc R . 
C19 C 0.5396(2) 0.2114(3) 0.0817(2) 0.0138(8) Uani 1 d . . 
C20 C 0.6284(2) 0.2366(3) 0.1167(2) 0.0175(9) Uani 1 d . . 
H20 H 0.6426(2) 0.2772(3) 0.1580(2) 0.021 Uiso 1 calc R . 
C21 C 0.6938(2) 0.2016(3) 0.0903(2) 0.0215(10) Uani 1 d . . 
H21 H 0.7520(2) 0.2197(3) 0.1133(2) 0.026 Uiso 1 calc R . 
C22 C 0.6736(3) 0.1395(3) 0.0297(2) 0.0253(10) Uani 1 d . . 
H22 H 0.7180(3) 0.1148(3) 0.0122(2) 0.030 Uiso 1 calc R . 
C23 C 0.5869(2) 0.1144(3) -0.0046(2) 0.0249(10) Uani 1 d . . 
H23 H 0.5733(2) 0.0727(3) -0.0454(2) 0.030 Uiso 1 calc R . 
C24 C 0.5197(2) 0.1502(3) 0.0207(2) 0.0198(9) Uani 1 d . . 
H24 H 0.4616(2) 0.1331(3) -0.0032(2) 0.024 Uiso 1 calc R . 
C25 C 0.3566(2) 0.1943(3) 0.0735(2) 0.0181(9) Uani 1 d . . 
C26 C 0.3268(2) 0.1071(3) 0.1034(2) 0.0206(9) Uani 1 d . . 
H26 H 0.3602(2) 0.0817(3) 0.1476(2) 0.025 Uiso 1 calc R . 
C27 C 0.2488(2) 0.0584(3) 0.0684(2) 0.0257(10) Uani 1 d . . 
H27 H 0.2289(2) 0.0012(3) 0.0893(2) 0.031 Uiso 1 calc R . 
C28 C 0.1997(2) 0.0938(4) 0.0024(3) 0.0331(12) Uani 1 d . . 
H28 H 0.1468(2) 0.0606(4) -0.0211(3) 0.040 Uiso 1 calc R . 
C29 C 0.2284(2) 0.1776(4) -0.0287(2) 0.0318(11) Uani 1 d . . 
H29 H 0.1954(2) 0.2002(4) -0.0737(2) 0.038 Uiso 1 calc R . 
C30 C 0.3063(2) 0.2294(3) 0.0063(2) 0.0261(10) Uani 1 d . . 
H30 H 0.3250(2) 0.2871(3) -0.0149(2) 0.031 Uiso 1 calc R . 
C31 C 0.4423(2) 0.3975(3) 0.1031(2) 0.0176(9) Uani 1 d . . 
C32 C 0.5075(2) 0.4625(3) 0.0907(2) 0.0245(10) Uani 1 d . . 
H32 H 0.5582(2) 0.4319(3) 0.0852(2) 0.029 Uiso 1 calc R . 
C33 C 0.4970(3) 0.5721(3) 0.0865(2) 0.0331(11) Uani 1 d . . 
H33 H 0.5400(3) 0.6146(3) 0.0772(2) 0.040 Uiso 1 calc R . 
C34 C 0.4232(3) 0.6181(4) 0.0961(3) 0.0399(12) Uani 1 d . . 
H34 H 0.4174(3) 0.6918(4) 0.0949(3) 0.048 Uiso 1 calc R . 
C35 C 0.3583(3) 0.5557(4) 0.1074(3) 0.0422(13) Uani 1 d . . 
H35 H 0.3080(3) 0.5872(4) 0.1129(3) 0.051 Uiso 1 calc R . 
C36 C 0.3672(2) 0.4454(3) 0.1108(2) 0.0273(10) Uani 1 d . . 
H36 H 0.3226(2) 0.4035(3) 0.1182(2) 0.033 Uiso 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 
Cu1 B5 2.220(4) . ? 
Cu1 B1 2.239(5) . ? 
Cu1 P2 2.249(3) . ? 
Cu1 P1 2.275(2) . ? 
P1 C7 1.810(4) . ? 
P1 C1 1.819(4) . ? 
P1 C13 1.831(4) . ? 
P2 C25 1.806(4) . ? 
P2 C31 1.811(4) . ? 
P2 C19 1.815(4) . ? 
B1 B5 1.680(6) . ? 
B1 B2 1.718(6) . ? 
B1 B3 1.788(6) . ? 
B1 B6 1.885(7) . ? 
B2 B3 1.758(7) . ? 
B2 B6 1.790(7) . ? 
B2 B10 1.802(6) 2_645 ? 
B2 B9 1.804(6) 2_645 ? 
B3 B5 1.732(6) . ? 
B3 B10 1.766(6) 2_645 ? 
B3 B4 1.768(6) . ? 
B4 B5 1.754(6) . ? 
B4 B10 1.757(7) 2_645 ? 
B4 B8 2.046(7) 2_645 ? 
B6 B7 1.772(7) . ? 
B6 B9 1.798(6) 2_645 ? 
B7 B9 1.697(7) 2_645 ? 
B7 B8 1.758(8) 2_645 ? 
B8 B10 1.733(7) . ? 
B8 B9 1.749(7) . ? 
B8 B7 1.758(8) 2_655 ? 
B8 B4 2.046(7) 2_655 ? 
B9 B7 1.697(7) 2_655 ? 
B9 B10 1.794(7) . ? 
B9 B6 1.798(6) 2_655 ? 
B9 B2 1.804(6) 2_655 ? 
B10 B4 1.757(7) 2_655 ? 
B10 B3 1.766(6) 2_655 ? 
B10 B2 1.802(6) 2_655 ? 
C1 C2 1.381(5) . ? 
C1 C6 1.388(5) . ? 
C2 C3 1.376(5) . ? 
C3 C4 1.373(6) . ? 
C4 C5 1.349(6) . ? 
C5 C6 1.381(5) . ? 
C7 C8 1.386(5) . ? 
C7 C12 1.390(5) . ? 
C8 C9 1.376(5) . ? 
C9 C10 1.371(5) . ? 
C10 C11 1.379(6) . ? 
C11 C12 1.388(5) . ? 
C13 C14 1.375(5) . ? 
C13 C18 1.390(5) . ? 
C14 C15 1.396(6) . ? 
C15 C16 1.373(6) . ? 
C16 C17 1.373(6) . ? 
C17 C18 1.378(6) . ? 
C19 C24 1.382(5) . ? 
C19 C20 1.411(5) . ? 
C20 C21 1.373(5) . ? 
C21 C22 1.382(5) . ? 
C22 C23 1.380(5) . ? 
C23 C24 1.386(5) . ? 
C25 C26 1.395(5) . ? 
C25 C30 1.399(5) . ? 
C26 C27 1.372(5) . ? 
C27 C28 1.375(6) . ? 
C28 C29 1.365(6) . ? 
C29 C30 1.388(5) . ? 
C31 C36 1.389(5) . ? 
C31 C32 1.401(5) . ? 
C32 C33 1.385(6) . ? 
C33 C34 1.374(6) . ? 
C34 C35 1.369(6) . ? 
C35 C36 1.392(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 
B5 Cu1 B1 44.3(2) . . ? 
B5 Cu1 P2 116.95(13) . . ? 
B1 Cu1 P2 117.94(12) . . ? 
B5 Cu1 P1 119.50(14) . . ? 
B1 Cu1 P1 120.41(13) . . ? 
P2 Cu1 P1 117.50(6) . . ? 
C7 P1 C1 104.1(2) . . ? 
C7 P1 C13 104.8(2) . . ? 
C1 P1 C13 103.4(2) . . ? 
C7 P1 Cu1 113.68(13) . . ? 
C1 P1 Cu1 115.01(14) . . ? 
C13 P1 Cu1 114.59(13) . . ? 
C25 P2 C31 105.1(2) . . ? 
C25 P2 C19 105.4(2) . . ? 
C31 P2 C19 106.6(2) . . ? 
C25 P2 Cu1 113.19(14) . . ? 
C31 P2 Cu1 111.72(13) . . ? 
C19 P2 Cu1 114.17(13) . . ? 
B5 B1 B2 111.1(3) . . ? 
B5 B1 B3 59.9(3) . . ? 
B2 B1 B3 60.2(3) . . ? 
B5 B1 B6 113.5(3) . . ? 
B2 B1 B6 59.4(3) . . ? 
B3 B1 B6 107.7(3) . . ? 
B5 B1 Cu1 67.3(2) . . ? 
B2 B1 Cu1 178.3(3) . . ? 
B3 B1 Cu1 118.5(3) . . ? 
B6 B1 Cu1 120.9(3) . . ? 
B1 B2 B3 61.9(3) . . ? 
B1 B2 B6 65.0(3) . . ? 
B3 B2 B6 113.4(3) . . ? 
B1 B2 B10 106.7(3) . 2_645 ? 
B3 B2 B10 59.5(2) . 2_645 ? 
B6 B2 B10 104.0(3) . 2_645 ? 
B1 B2 B9 115.1(3) . 2_645 ? 
B3 B2 B9 113.3(3) . 2_645 ? 
B6 B2 B9 60.0(3) . 2_645 ? 
B10 B2 B9 59.7(3) 2_645 2_645 ? 
B5 B3 B2 106.7(3) . . ? 
B5 B3 B10 109.3(3) . 2_645 ? 
B2 B3 B10 61.5(3) . 2_645 ? 
B5 B3 B4 60.1(3) . . ? 
B2 B3 B4 106.9(3) . . ? 
B10 B3 B4 59.7(3) 2_645 . ? 
B5 B3 B1 57.0(2) . . ? 
B2 B3 B1 58.0(2) . . ? 
B10 B3 B1 105.3(3) 2_645 . ? 
B4 B3 B1 102.0(3) . . ? 
B5 B4 B10 108.7(3) . 2_645 ? 
B5 B4 B3 58.9(2) . . ? 
B10 B4 B3 60.1(3) 2_645 . ? 
B5 B4 B8 116.6(3) . 2_645 ? 
B10 B4 B8 53.6(3) 2_645 2_645 ? 
B3 B4 B8 105.8(3) . 2_645 ? 
B1 B5 B3 63.2(3) . . ? 
B1 B5 B4 107.1(3) . . ? 
B3 B5 B4 60.9(3) . . ? 
B1 B5 Cu1 68.5(2) . . ? 
B3 B5 Cu1 122.2(3) . . ? 
B4 B5 Cu1 168.9(3) . . ? 
B7 B6 B2 110.1(3) . . ? 
B7 B6 B9 56.8(3) . 2_645 ? 
B2 B6 B9 60.4(3) . 2_645 ? 
B7 B6 B1 122.0(4) . . ? 
B2 B6 B1 55.7(2) . . ? 
B9 B6 B1 107.6(3) 2_645 . ? 
B9 B7 B8 60.8(3) 2_645 2_645 ? 
B9 B7 B6 62.4(3) 2_645 . ? 
B8 B7 B6 104.8(4) 2_645 . ? 
B10 B8 B9 62.0(3) . . ? 
B10 B8 B7 110.2(4) . 2_655 ? 
B9 B8 B7 57.9(3) . 2_655 ? 
B10 B8 B4 54.7(3) . 2_655 ? 
B9 B8 B4 104.6(3) . 2_655 ? 
B7 B8 B4 112.2(3) 2_655 2_655 ? 
B7 B9 B8 61.3(3) 2_655 . ? 
B7 B9 B10 110.2(4) 2_655 . ? 
B8 B9 B10 58.6(3) . . ? 
B7 B9 B6 60.8(3) 2_655 2_655 ? 
B8 B9 B6 104.1(4) . 2_655 ? 
B10 B9 B6 104.0(3) . 2_655 ? 
B7 B9 B2 113.0(3) 2_655 2_655 ? 
B8 B9 B2 107.9(3) . 2_655 ? 
B10 B9 B2 60.1(3) . 2_655 ? 
B6 B9 B2 59.6(3) 2_655 2_655 ? 
B8 B10 B4 71.8(3) . 2_655 ? 
B8 B10 B3 121.0(4) . 2_655 ? 
B4 B10 B3 60.2(3) 2_655 2_655 ? 
B8 B10 B9 59.4(3) . . ? 
B4 B10 B9 115.8(4) 2_655 . ? 
B3 B10 B9 113.4(3) 2_655 . ? 
B8 B10 B2 108.7(4) . 2_655 ? 
B4 B10 B2 105.4(3) 2_655 2_655 ? 
B3 B10 B2 59.0(3) 2_655 2_655 ? 
B9 B10 B2 60.2(2) . 2_655 ? 
C2 C1 C6 118.2(3) . . ? 
C2 C1 P1 124.2(3) . . ? 
C6 C1 P1 117.5(3) . . ? 
C3 C2 C1 120.8(4) . . ? 
C4 C3 C2 120.0(4) . . ? 
C5 C4 C3 119.9(4) . . ? 
C4 C5 C6 120.9(4) . . ? 
C5 C6 C1 120.1(4) . . ? 
C8 C7 C12 118.7(4) . . ? 
C8 C7 P1 123.4(3) . . ? 
C12 C7 P1 117.8(3) . . ? 
C9 C8 C7 120.4(4) . . ? 
C10 C9 C8 120.4(4) . . ? 
C9 C10 C11 120.4(4) . . ? 
C10 C11 C12 119.2(4) . . ? 
C11 C12 C7 120.8(4) . . ? 
C14 C13 C18 119.0(4) . . ? 
C14 C13 P1 124.8(3) . . ? 
C18 C13 P1 116.1(3) . . ? 
C13 C14 C15 120.3(4) . . ? 
C16 C15 C14 119.7(4) . . ? 
C17 C16 C15 120.4(4) . . ? 
C16 C17 C18 119.8(4) . . ? 
C17 C18 C13 120.7(4) . . ? 
C24 C19 C20 119.0(3) . . ? 
C24 C19 P2 124.0(3) . . ? 
C20 C19 P2 116.9(3) . . ? 
C21 C20 C19 120.4(4) . . ? 
C20 C21 C22 120.3(3) . . ? 
C23 C22 C21 119.4(4) . . ? 
C22 C23 C24 121.2(4) . . ? 
C19 C24 C23 119.7(3) . . ? 
C26 C25 C30 118.6(3) . . ? 
C26 C25 P2 118.6(3) . . ? 
C30 C25 P2 122.8(3) . . ? 
C27 C26 C25 120.6(4) . . ? 
C26 C27 C28 120.3(4) . . ? 
C29 C28 C27 120.3(4) . . ? 
C28 C29 C30 120.5(4) . . ? 
C29 C30 C25 119.7(4) . . ? 
C36 C31 C32 118.5(4) . . ? 
C36 C31 P2 118.1(3) . . ? 
C32 C31 P2 122.7(3) . . ? 
C33 C32 C31 120.4(4) . . ? 
C34 C33 C32 120.2(4) . . ? 
C35 C34 C33 120.2(4) . . ? 
C34 C35 C36 120.4(4) . . ? 
C31 C36 C35 120.2(4) . . ? 
 
_refine_diff_density_max    1.029 
_refine_diff_density_min   -0.391 
_refine_diff_density_rms    0.095 
