# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_P21c2
_database_code_depnum_ccdc_archive 'CCDC 1888315'
_audit_update_record             
;
2019-01-02 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H29 B10 P3'
_chemical_formula_weight         350.34

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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                   9.9771(4)
_cell_length_b                   21.9776(7)
_cell_length_c                   10.1920(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.372(5)
_cell_angle_gamma                90
_cell_volume                     1984.62(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    130
_cell_measurement_reflns_used    8401
_cell_measurement_theta_min      2.9020
_cell_measurement_theta_max      30.0670

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.1000
_exptl_absorpt_coefficient_mu    0.288
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            34632
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.299
_diffrn_reflns_theta_max         30.679
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5765
_reflns_number_gt                4492
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Due to co-crystallisation of the meso-Isomer (about 9 - 10%), refinement
was rendered difficult. Furthermore, the main isomer is additionally disordered 
in solid state. Therefore, only a crude model for the meso-Isomer could be refined.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0732P)²+1.7829P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5765
_refine_ls_number_parameters     303
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1705
_refine_ls_wR_factor_gt          0.1590
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1954(3) 0.11773(11) 0.5313(3) 0.0269(5) Uani 1 1 d . . . . .
C2 C 1.2733(3) 0.12485(15) 0.7158(3) 0.0222(6) Uani 0.907(3) 1 d . . P A .
C4 C 1.1826(3) 0.08751(12) 0.9538(3) 0.0321(5) Uani 1 1 d . . . . .
C9 C 1.2136(4) 0.02058(14) 0.9444(3) 0.0396(6) Uani 1 1 d . . . . .
C13 C 1.3182(4) 0.11851(16) 1.0783(3) 0.0478(7) Uani 1 1 d . . . . .
H13A H 1.4033 0.1161 1.0587 0.072 Uiso 1 1 calc R U . . .
H13B H 1.3418 0.0985 1.1701 0.072 Uiso 1 1 calc R U . . .
H13C H 1.2947 0.1604 1.0844 0.072 Uiso 1 1 calc R U . . .
C15 C 1.0455(4) 0.09447(17) 0.9833(4) 0.0490(8) Uani 1 1 d . . . . .
H15A H 0.9603 0.0739 0.9074 0.073 Uiso 1 1 calc R U . . .
H15B H 1.0223 0.1369 0.9834 0.073 Uiso 1 1 calc R U . . .
H15C H 1.0684 0.0770 1.0777 0.073 Uiso 1 1 calc R U . . .
C313 C 1.301(4) 0.1062(15) 0.714(4) 0.025(8) Uani 0.093(3) 1 d . U P A .
H2 H 1.302(4) 0.0145(15) 0.928(4) 0.049(10) Uiso 1 1 d . . . . .
H5 H 1.115(4) -0.0016(17) 0.874(4) 0.061(11) Uiso 1 1 d . . . . .
H9 H 1.231(4) -0.0030(17) 1.036(5) 0.062(11) Uiso 1 1 d . . . . .
H20 H 1.237(4) 0.0180(14) 0.647(4) 0.040(8) Uiso 1 1 d . . . . .
H309 H 0.990(4) 0.0302(18) 0.619(4) 0.056(10) Uiso 1 1 d . . . . .
B5 B 1.2937(3) 0.05688(14) 0.6406(3) 0.0308(6) Uani 1 1 d . . . . .
B6 B 1.2689(3) 0.18672(14) 0.6099(3) 0.0324(6) Uani 1 1 d . . . . .
H6 H 1.2109 0.2310 0.5834 0.039 Uiso 1 1 calc R U . . .
B7 B 1.4457(3) 0.08963(14) 0.7969(3) 0.0332(6) Uani 1 1 d . . . . .
H7 H 1.5187 0.0680 0.9036 0.040 Uiso 1 1 calc R U . . .
B8 B 1.4302(3) 0.16965(15) 0.7786(3) 0.0352(6) Uani 1 1 d . . . . .
H8 H 1.4820 0.2043 0.8655 0.042 Uiso 1 1 calc R U . . .
B10 B 1.2973(4) 0.15661(16) 0.4626(3) 0.0362(7) Uani 1 1 d . . . . .
H10 H 1.2476 0.1781 0.3528 0.043 Uiso 1 1 calc R U . . .
B11 B 1.3131(4) 0.07670(16) 0.4826(3) 0.0357(6) Uani 1 1 d . . . . .
H11 H 1.2736 0.0463 0.3863 0.043 Uiso 1 1 calc R U . . .
B14 B 1.4747(4) 0.06009(17) 0.6511(4) 0.0391(7) Uani 1 1 d . . . . .
H14 H 1.5424 0.0188 0.6652 0.047 Uiso 1 1 calc R U . . .
B16 B 1.4768(4) 0.12172(19) 0.5398(4) 0.0427(8) Uani 1 1 d . . . . .
H16 H 1.5458 0.1206 0.4811 0.051 Uiso 1 1 calc R U . . .
B17 B 1.4492(4) 0.18997(17) 0.6180(4) 0.0420(7) Uani 1 1 d . . . . .
H17 H 1.4996 0.2334 0.6098 0.050 Uiso 1 1 calc R U . . .
B18 B 1.5596(4) 0.13036(18) 0.7360(4) 0.0417(8) Uani 1 1 d . . . . .
H18 H 1.6822 0.1352 0.8048 0.050 Uiso 1 1 calc R U . . .
P1 P 0.9883(2) 0.09852(8) 0.4284(2) 0.0215(6) Uani 0.87(2) 1 d . . P . .
P2 P 1.12894(8) 0.13559(3) 0.78333(7) 0.0253(2) Uani 0.907(3) 1 d . . P . .
P3 P 0.9368(2) 0.08229(9) 0.61265(19) 0.0225(7) Uani 0.712(19) 1 d . . P A .
P11 P 1.016(5) 0.0998(9) 0.420(3) 0.087(7) Uani 0.13(2) 1 d . . P . .
P21 P 1.1828(18) 0.0534(6) 0.7612(16) 0.091(6) Uani 0.093(3) 1 d . . P A .
P31 P 0.9502(11) 0.0936(9) 0.6180(10) 0.094(4) Uani 0.288(19) 1 d . . P A .
C3 C 0.8686(3) 0.16670(11) 0.3375(3) 0.0299(5) Uani 0.756(15) 1 d . . P A 1
C12 C 0.7110(8) 0.1366(3) 0.2502(7) 0.0350(12) Uani 0.756(15) 1 d . . P A 1
H12A H 0.6365 0.1675 0.2013 0.053 Uiso 0.756(15) 1 calc R U P A 1
H12B H 0.6859 0.1146 0.3173 0.053 Uiso 0.756(15) 1 calc R U P A 1
H12C H 0.7132 0.1091 0.1781 0.053 Uiso 0.756(15) 1 calc R U P A 1
C19 C 0.8513(5) 0.21297(18) 0.4444(4) 0.0330(12) Uani 0.756(15) 1 d . . P A 1
H19A H 0.7835 0.2449 0.3881 0.050 Uiso 0.756(15) 1 calc R U P A 1
H19B H 0.9481 0.2301 0.5087 0.050 Uiso 0.756(15) 1 calc R U P A 1
H19C H 0.8117 0.1925 0.5023 0.050 Uiso 0.756(15) 1 calc R U P A 1
C20 C 0.9158(7) 0.1993(2) 0.2366(6) 0.0399(12) Uani 0.756(15) 1 d . . P A 1
H20A H 0.8372 0.2267 0.1747 0.060 Uiso 0.756(15) 1 calc R U P A 1
H20B H 0.9337 0.1702 0.1762 0.060 Uiso 0.756(15) 1 calc R U P A 1
H20C H 1.0066 0.2218 0.2942 0.060 Uiso 0.756(15) 1 calc R U P A 1
C100 C 0.898(3) 0.1708(17) 0.189(3) 0.086(10) Uani 0.244(15) 1 d . . P A 2
H10D H 0.8183 0.1941 0.1136 0.129 Uiso 0.244(15) 1 calc R U P A 2
H10E H 0.8984 0.1305 0.1531 0.129 Uiso 0.244(15) 1 calc R U P A 2
H10F H 0.9929 0.1901 0.2155 0.129 Uiso 0.244(15) 1 calc R U P A 2
C101 C 0.728(4) 0.1445(17) 0.267(5) 0.14(2) Uani 0.244(15) 1 d . . P A 2
H10A H 0.6706 0.1674 0.1787 0.215 Uiso 0.244(15) 1 calc R U P A 2
H10B H 0.6806 0.1475 0.3307 0.215 Uiso 0.244(15) 1 calc R U P A 2
H10C H 0.7313 0.1026 0.2425 0.215 Uiso 0.244(15) 1 calc R U P A 2
C200 C 0.903(2) 0.2261(9) 0.396(3) 0.071(7) Uani 0.244(15) 1 d . . P A 2
H20D H 0.8113 0.2475 0.3737 0.106 Uiso 0.244(15) 1 calc R U P A 2
H20E H 0.9571 0.2472 0.3523 0.106 Uiso 0.244(15) 1 calc R U P A 2
H20F H 0.9643 0.2241 0.5009 0.106 Uiso 0.244(15) 1 calc R U P A 2
C300 C 0.8686(3) 0.16670(11) 0.3375(3) 0.0299(5) Uani 0.244(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
C1 P11 1.67(4) . ?
C1 C2 1.680(4) . ?
C1 C313 1.69(3) . ?
C1 B10 1.706(4) . ?
C1 B6 1.714(4) . ?
C1 B11 1.724(4) . ?
C1 B5 1.728(4) . ?
C1 P1 1.886(3) . ?
C2 B8 1.705(4) . ?
C2 B7 1.713(4) . ?
C2 B6 1.724(4) . ?
C2 B5 1.733(4) . ?
C2 P2 1.875(3) . ?
C2 P21 1.970(13) . ?
C4 C9 1.515(4) . ?
C4 C13 1.525(4) . ?
C4 C15 1.537(4) . ?
C4 P2 1.889(3) . ?
C4 P21 2.103(19) . ?
C9 P21 1.890(15) . ?
C313 B5 1.30(3) . ?
C313 B7 1.34(3) . ?
C313 B8 1.80(3) . ?
C313 P21 1.87(4) . ?
C313 B6 2.01(3) . ?
C313 P2 2.23(3) . ?
B5 B14 1.761(4) . ?
B5 B11 1.763(4) . ?
B5 B7 1.770(4) . ?
B5 P21 2.00(2) . ?
B6 B17 1.763(5) . ?
B6 B8 1.772(4) . ?
B6 B10 1.779(4) . ?
B7 B14 1.763(4) . ?
B7 B8 1.768(5) . ?
B7 B18 1.768(5) . ?
B8 B18 1.766(5) . ?
B8 B17 1.788(5) . ?
B10 B16 1.766(5) . ?
B10 B11 1.767(5) . ?
B10 B17 1.771(5) . ?
B11 B16 1.764(5) . ?
B11 B14 1.771(5) . ?
B14 B16 1.773(5) . ?
B14 B18 1.782(5) . ?
B16 B17 1.779(5) . ?
B16 B18 1.788(5) . ?
B17 B18 1.777(5) . ?
P1 C300 1.874(3) . ?
P1 C3 1.874(3) . ?
P1 P31 2.137(9) . ?
P1 P3 2.192(2) . ?
P2 P21 1.928(16) . ?
P2 P31 2.027(15) . ?
P2 P3 2.238(2) . ?
P3 P21 2.303(15) . ?
P3 P11 2.46(6) . ?
P11 C300 1.97(3) . ?
P11 C3 1.97(3) . ?
P11 P31 2.40(6) . ?
P21 P31 2.277(17) . ?
C3 C20 1.495(6) . ?
C3 C12 1.554(7) . ?
C3 C19 1.557(5) . ?
C100 C300 1.67(3) . ?
C101 C300 1.34(3) . ?
C200 C300 1.410(17) . ?

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
P11 C1 C2 125.7(18) . . ?
P11 C1 C313 130(2) . . ?
C2 C1 C313 17.0(11) . . ?
P11 C1 B10 119.7(16) . . ?
C2 C1 B10 110.9(2) . . ?
C313 C1 B10 109.9(12) . . ?
P11 C1 B6 128.4(9) . . ?
C2 C1 B6 61.04(17) . . ?
C313 C1 B6 72.5(11) . . ?
B10 C1 B6 62.69(17) . . ?
P11 C1 B11 109.9(16) . . ?
C2 C1 B11 110.2(2) . . ?
C313 C1 B11 94.5(12) . . ?
B10 C1 B11 62.02(18) . . ?
B6 C1 B11 113.3(2) . . ?
P11 C1 B5 111.7(8) . . ?
C2 C1 B5 61.11(17) . . ?
C313 C1 B5 44.8(11) . . ?
B10 C1 B5 112.6(2) . . ?
B6 C1 B5 112.89(19) . . ?
B11 C1 B5 61.41(17) . . ?
P11 C1 P1 7.9(19) . . ?
C2 C1 P1 117.90(17) . . ?
C313 C1 P1 123.3(12) . . ?
B10 C1 P1 126.27(18) . . ?
B6 C1 P1 125.58(18) . . ?
B11 C1 P1 116.10(17) . . ?
B5 C1 P1 109.71(17) . . ?
C1 C2 B8 110.3(2) . . ?
C1 C2 B7 110.1(2) . . ?
B8 C2 B7 62.29(18) . . ?
C1 C2 B6 60.47(16) . . ?
B8 C2 B6 62.23(18) . . ?
B7 C2 B6 112.9(2) . . ?
C1 C2 B5 60.83(16) . . ?
B8 C2 B5 112.9(2) . . ?
B7 C2 B5 61.83(18) . . ?
B6 C2 B5 112.2(2) . . ?
C1 C2 P2 112.62(18) . . ?
B8 C2 P2 121.1(2) . . ?
B7 C2 P2 130.55(19) . . ?
B6 C2 P2 109.1(2) . . ?
B5 C2 P2 122.48(19) . . ?
C1 C2 P21 99.4(5) . . ?
B8 C2 P21 144.4(4) . . ?
B7 C2 P21 89.6(5) . . ?
B6 C2 P21 153.3(4) . . ?
B5 C2 P21 64.9(6) . . ?
P2 C2 P21 60.1(6) . . ?
C9 C4 C13 110.9(2) . . ?
C9 C4 C15 109.6(2) . . ?
C13 C4 C15 108.7(2) . . ?
C9 C4 P2 117.70(19) . . ?
C13 C4 P2 106.45(19) . . ?
C15 C4 P2 102.90(19) . . ?
C9 C4 P21 60.4(4) . . ?
C13 C4 P21 123.7(5) . . ?
C15 C4 P21 127.0(5) . . ?
P2 C4 P21 57.5(3) . . ?
C4 C9 P21 75.4(5) . . ?
B5 C313 B7 84(2) . . ?
B5 C313 C1 69.2(15) . . ?
B7 C313 C1 133(2) . . ?
B5 C313 B8 134(2) . . ?
B7 C313 B8 66.5(14) . . ?
C1 C313 B8 105.3(17) . . ?
B5 C313 P21 75.8(17) . . ?
B7 C313 P21 107(2) . . ?
C1 C313 P21 103.2(18) . . ?
B8 C313 P21 145(2) . . ?
B5 C313 B6 118(2) . . ?
B7 C313 B6 116(2) . . ?
C1 C313 B6 54.3(10) . . ?
B8 C313 B6 55.0(9) . . ?
P21 C313 B6 135.7(19) . . ?
B5 C313 P2 125(2) . . ?
B7 C313 P2 130(2) . . ?
C1 C313 P2 97.1(15) . . ?
B8 C313 P2 100.8(15) . . ?
P21 C313 P2 55.3(11) . . ?
B6 C313 P2 87.3(13) . . ?
C313 B5 C1 66.0(15) . . ?
C313 B5 C2 9.6(15) . . ?
C1 B5 C2 58.06(15) . . ?
C313 B5 B14 98.4(15) . . ?
C1 B5 B14 105.7(2) . . ?
C2 B5 B14 105.3(2) . . ?
C313 B5 B11 108.7(15) . . ?
C1 B5 B11 59.17(16) . . ?
C2 B5 B11 106.0(2) . . ?
B14 B5 B11 60.36(18) . . ?
C313 B5 B7 49.0(15) . . ?
C1 B5 B7 105.2(2) . . ?
C2 B5 B7 58.52(17) . . ?
B14 B5 B7 59.92(18) . . ?
B11 B5 B7 108.3(2) . . ?
C313 B5 P21 65.0(15) . . ?
C1 B5 P21 96.7(4) . . ?
C2 B5 P21 63.3(4) . . ?
B14 B5 P21 143.8(4) . . ?
B11 B5 P21 153.6(4) . . ?
B7 B5 P21 87.1(4) . . ?
C1 B6 C2 58.49(16) . . ?
C1 B6 B17 105.4(2) . . ?
C2 B6 B17 105.7(2) . . ?
C1 B6 B8 105.6(2) . . ?
C2 B6 B8 58.36(17) . . ?
B17 B6 B8 60.77(18) . . ?
C1 B6 B10 58.41(16) . . ?
C2 B6 B10 105.5(2) . . ?
B17 B6 B10 59.99(18) . . ?
B8 B6 B10 108.3(2) . . ?
C1 B6 C313 53.1(10) . . ?
C2 B6 C313 12.5(9) . . ?
B17 B6 C313 95.7(10) . . ?
B8 B6 C313 56.5(10) . . ?
B10 B6 C313 94.1(10) . . ?
C313 B7 C2 12.7(14) . . ?
C313 B7 B14 96.7(15) . . ?
C2 B7 B14 106.1(2) . . ?
C313 B7 B8 69.3(14) . . ?
C2 B7 B8 58.64(17) . . ?
B14 B7 B8 108.5(2) . . ?
C313 B7 B18 108.7(14) . . ?
C2 B7 B18 105.5(2) . . ?
B14 B7 B18 60.6(2) . . ?
B8 B7 B18 59.91(19) . . ?
C313 B7 B5 47.0(14) . . ?
C2 B7 B5 59.65(16) . . ?
B14 B7 B5 59.77(17) . . ?
B8 B7 B5 108.2(2) . . ?
B18 B7 B5 108.2(2) . . ?
C2 B8 B18 105.9(2) . . ?
C2 B8 B7 59.07(18) . . ?
B18 B8 B7 60.06(19) . . ?
C2 B8 B6 59.41(17) . . ?
B18 B8 B6 107.8(2) . . ?
B7 B8 B6 108.0(2) . . ?
C2 B8 B17 105.4(2) . . ?
B18 B8 B17 60.0(2) . . ?
B7 B8 B17 107.7(2) . . ?
B6 B8 B17 59.37(18) . . ?
C2 B8 C313 16.0(10) . . ?
B18 B8 C313 90.8(11) . . ?
B7 B8 C313 44.2(11) . . ?
B6 B8 C313 68.5(11) . . ?
B17 B8 C313 102.7(11) . . ?
C1 B10 B16 105.8(2) . . ?
C1 B10 B11 59.50(17) . . ?
B16 B10 B11 59.92(19) . . ?
C1 B10 B17 105.4(2) . . ?
B16 B10 B17 60.4(2) . . ?
B11 B10 B17 108.3(2) . . ?
C1 B10 B6 58.90(16) . . ?
B16 B10 B6 107.9(2) . . ?
B11 B10 B6 108.2(2) . . ?
B17 B10 B6 59.56(18) . . ?
C1 B11 B5 59.42(16) . . ?
C1 B11 B16 105.1(2) . . ?
B5 B11 B16 108.1(2) . . ?
C1 B11 B10 58.48(17) . . ?
B5 B11 B10 108.1(2) . . ?
B16 B11 B10 60.0(2) . . ?
C1 B11 B14 105.4(2) . . ?
B5 B11 B14 59.76(17) . . ?
B16 B11 B14 60.2(2) . . ?
B10 B11 B14 108.0(2) . . ?
B5 B14 B7 60.32(17) . . ?
B5 B14 B11 59.88(17) . . ?
B7 B14 B11 108.2(2) . . ?
B5 B14 B16 107.8(2) . . ?
B7 B14 B16 108.2(2) . . ?
B11 B14 B16 59.70(19) . . ?
B5 B14 B18 108.0(2) . . ?
B7 B14 B18 59.83(18) . . ?
B11 B14 B18 108.0(2) . . ?
B16 B14 B18 60.4(2) . . ?
B11 B16 B10 60.06(18) . . ?
B11 B16 B14 60.09(19) . . ?
B10 B16 B14 108.0(2) . . ?
B11 B16 B17 108.1(2) . . ?
B10 B16 B17 59.94(19) . . ?
B14 B16 B17 107.9(2) . . ?
B11 B16 B18 108.1(2) . . ?
B10 B16 B18 107.7(2) . . ?
B14 B16 B18 60.1(2) . . ?
B17 B16 B18 59.8(2) . . ?
B6 B17 B10 60.45(18) . . ?
B6 B17 B18 107.7(2) . . ?
B10 B17 B18 108.0(2) . . ?
B6 B17 B16 108.1(2) . . ?
B10 B17 B16 59.67(19) . . ?
B18 B17 B16 60.4(2) . . ?
B6 B17 B8 59.86(18) . . ?
B10 B17 B8 108.0(2) . . ?
B18 B17 B8 59.37(19) . . ?
B16 B17 B8 107.6(2) . . ?
B8 B18 B7 60.03(18) . . ?
B8 B18 B17 60.63(19) . . ?
B7 B18 B17 108.2(2) . . ?
B8 B18 B14 107.8(2) . . ?
B7 B18 B14 59.55(18) . . ?
B17 B18 B14 107.6(2) . . ?
B8 B18 B16 108.2(2) . . ?
B7 B18 B16 107.3(2) . . ?
B17 B18 B16 59.9(2) . . ?
B14 B18 B16 59.6(2) . . ?
C300 P1 C1 112.47(14) . . ?
C3 P1 C1 112.47(14) . . ?
C300 P1 P31 98.6(4) . . ?
C3 P1 P31 98.6(4) . . ?
C1 P1 P31 96.5(3) . . ?
C300 P1 P3 101.90(11) . . ?
C3 P1 P3 101.90(11) . . ?
C1 P1 P3 100.89(12) . . ?
P31 P1 P3 7.2(5) . . ?
C2 P2 C4 109.07(13) . . ?
C2 P2 P21 62.4(5) . . ?
C4 P2 P21 66.9(5) . . ?
C2 P2 P31 99.7(3) . . ?
C4 P2 P31 106.2(4) . . ?
P21 P2 P31 70.2(6) . . ?
C2 P2 C313 9.8(8) . . ?
C4 P2 C313 101.2(9) . . ?
P21 P2 C313 52.8(10) . . ?
P31 P2 C313 96.7(9) . . ?
C2 P2 P3 100.20(10) . . ?
C4 P2 P3 101.62(10) . . ?
P21 P2 P3 66.7(4) . . ?
P31 P2 P3 4.8(4) . . ?
C313 P2 P3 96.5(9) . . ?
P1 P3 P2 97.24(11) . . ?
P1 P3 P21 90.5(5) . . ?
P2 P3 P21 50.2(4) . . ?
P1 P3 P11 4.6(8) . . ?
P2 P3 P11 93.6(7) . . ?
P21 P3 P11 86.0(10) . . ?
C1 P11 C300 118.1(12) . . ?
C1 P11 C3 118.1(12) . . ?
C1 P11 P31 93.7(13) . . ?
C300 P11 P31 88(2) . . ?
C3 P11 P31 88(2) . . ?
C1 P11 P3 97.6(14) . . ?
C300 P11 P3 90(2) . . ?
C3 P11 P3 90(2) . . ?
P31 P11 P3 6.3(5) . . ?
C313 P21 C9 130.9(13) . . ?
C313 P21 P2 71.9(11) . . ?
C9 P21 P2 99.7(9) . . ?
C313 P21 C2 14.6(10) . . ?
C9 P21 C2 130.7(7) . . ?
P2 P21 C2 57.5(4) . . ?
C313 P21 B5 39.2(11) . . ?
C9 P21 B5 137.6(9) . . ?
P2 P21 B5 107.4(6) . . ?
C2 P21 B5 51.8(4) . . ?
C313 P21 C4 106.8(12) . . ?
C9 P21 C4 44.2(4) . . ?
P2 P21 C4 55.7(5) . . ?
C2 P21 C4 97.6(6) . . ?
B5 P21 C4 143.1(7) . . ?
C313 P21 P31 99.9(12) . . ?
C9 P21 P31 115.9(10) . . ?
P2 P21 P31 56.9(6) . . ?
C2 P21 P31 89.0(6) . . ?
B5 P21 P31 106.3(6) . . ?
C4 P21 P31 91.2(8) . . ?
C313 P21 P3 105.6(12) . . ?
C9 P21 P3 113.2(9) . . ?
P2 P21 P3 63.1(5) . . ?
C2 P21 P3 95.2(5) . . ?
B5 P21 P3 108.0(6) . . ?
C4 P21 P3 93.3(8) . . ?
P31 P21 P3 6.9(5) . . ?
P2 P31 P1 105.9(6) . . ?
P2 P31 P21 52.8(4) . . ?
P1 P31 P21 92.7(6) . . ?
P2 P31 P11 101.4(9) . . ?
P1 P31 P11 5.0(9) . . ?
P21 P31 P11 88.2(10) . . ?
C20 C3 C12 111.4(4) . . ?
C20 C3 C19 109.9(3) . . ?
C12 C3 C19 105.7(3) . . ?
C20 C3 P1 113.1(3) . . ?
C12 C3 P1 100.9(3) . . ?
C19 C3 P1 115.3(2) . . ?
C20 C3 P11 103.9(17) . . ?
C12 C3 P11 106.7(11) . . ?
C19 C3 P11 119.3(10) . . ?
P1 C3 P11 9.3(17) . . ?
C101 C300 C200 123.7(19) . . ?
C101 C300 C100 96(2) . . ?
C200 C300 C100 102.8(14) . . ?
C101 C300 P1 104.2(15) . . ?
C200 C300 P1 123.8(8) . . ?
C100 C300 P1 98.9(8) . . ?
C101 C300 P11 110.4(19) . . ?
C200 C300 P11 121.4(10) . . ?
C100 C300 P11 91.1(17) . . ?
P1 C300 P11 9.3(17) . . ?

_refine_diff_density_max         0.846
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.080



####################################################################### 
# 
# 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_C2c
_database_code_depnum_ccdc_archive 'CCDC 1888316'
_audit_update_record             
;
2019-01-02 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10.80 H25.60 B8 Cl0.80 P2.40'
_chemical_formula_weight         344.68

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   28.5977(9)
_cell_length_b                   12.0510(5)
_cell_length_c                   16.6081(5)
_cell_angle_alpha                90
_cell_angle_beta                 124.396(3)
_cell_angle_gamma                90
_cell_volume                     4722.9(3)
_cell_formula_units_Z            10
_cell_measurement_temperature    130
_cell_measurement_reflns_used    3165
_cell_measurement_theta_min      2.9670
_cell_measurement_theta_max      29.4530

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.0500
_exptl_absorpt_coefficient_mu    0.364
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97049
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            12209
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.453
_diffrn_reflns_theta_max         30.268
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6305
_reflns_number_gt                4616
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+2.0639P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6305
_refine_ls_number_parameters     287
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.035
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.13096(7) 0.82099(16) 0.15035(13) 0.0248(4) Uani 1 1 d . . . . .
C2 C 0.12589(7) 0.68136(16) 0.15060(13) 0.0257(4) Uani 1 1 d . . . . .
C4 C 0.19899(8) 0.44648(18) 0.05576(15) 0.0361(5) Uani 1 1 d . . . . .
H4A H 0.1883 0.3782 0.0197 0.054 Uiso 1 1 calc R U . . .
H4B H 0.2319 0.4343 0.1206 0.054 Uiso 1 1 calc R U . . .
H4C H 0.2075 0.5012 0.0237 0.054 Uiso 1 1 calc R U . . .
C5 C 0.14977(8) 0.48786(17) 0.06096(14) 0.0302(4) Uani 1 1 d . . . . .
C6 C 0.16607(8) 0.98711(16) 0.05472(14) 0.0298(4) Uani 1 1 d . . . . .
C7 C 0.09938(8) 0.5159(2) -0.04227(15) 0.0386(5) Uani 1 1 d . . . . .
H7A H 0.1100 0.5735 -0.0689 0.058 Uiso 1 1 calc R U . . .
H7B H 0.0682 0.5408 -0.0401 0.058 Uiso 1 1 calc R U . . .
H7C H 0.0883 0.4510 -0.0826 0.058 Uiso 1 1 calc R U . . .
C10 C 0.21696(9) 1.00585(18) 0.04835(16) 0.0388(5) Uani 1 1 d . . . . .
H10A H 0.2227 0.9412 0.0211 0.058 Uiso 1 1 calc R U . . .
H10B H 0.2503 1.0193 0.1125 0.058 Uiso 1 1 calc R U . . .
H10C H 0.2098 1.0688 0.0075 0.058 Uiso 1 1 calc R U . . .
C12 C 0.11357(9) 0.96227(19) -0.04730(14) 0.0388(5) Uani 1 1 d . . . . .
H12A H 0.1062 1.0238 -0.0897 0.058 Uiso 1 1 calc R U . . .
H12B H 0.0816 0.9508 -0.0437 0.058 Uiso 1 1 calc R U . . .
H12C H 0.1201 0.8967 -0.0725 0.058 Uiso 1 1 calc R U . . .
C14 C 0.13481(10) 0.39799(18) 0.10776(17) 0.0418(5) Uani 1 1 d . . . . .
H14A H 0.1066 0.4258 0.1167 0.063 Uiso 1 1 calc R U . . .
H14B H 0.1681 0.3777 0.1699 0.063 Uiso 1 1 calc R U . . .
H14C H 0.1203 0.3340 0.0660 0.063 Uiso 1 1 calc R U . . .
C17 C 0.15735(9) 1.09161(18) 0.09712(16) 0.0384(5) Uani 1 1 d . . . . .
H17A H 0.1491 1.1533 0.0545 0.058 Uiso 1 1 calc R U . . .
H17B H 0.1912 1.1068 0.1602 0.058 Uiso 1 1 calc R U . . .
H17C H 0.1263 1.0803 0.1033 0.058 Uiso 1 1 calc R U . . .
B3 B 0.15657(10) 0.75327(19) 0.26016(16) 0.0279(5) Uani 1 1 d . . . . .
H3 H 0.2017 0.7485 0.3202 0.034 Uiso 1 1 calc R U . . .
B8 B 0.07302(9) 0.7552(2) 0.05199(17) 0.0307(5) Uani 1 1 d . . . . .
H8 H 0.0646 0.7515 -0.0213 0.037 Uiso 1 1 calc R U . . .
B9 B 0.06590(9) 0.8805(2) 0.10187(18) 0.0354(6) Uani 1 1 d . . . . .
H9 H 0.0521 0.9585 0.0602 0.042 Uiso 1 1 calc R U . . .
B11 B 0.11788(10) 0.8784(2) 0.23035(17) 0.0322(5) Uani 1 1 d . . . . .
H11 H 0.1379 0.9550 0.2718 0.039 Uiso 1 1 calc R U . . .
B13 B 0.05736(10) 0.6426(2) 0.10228(18) 0.0361(6) Uani 1 1 d . . . . .
H13 H 0.0379 0.5657 0.0608 0.043 Uiso 1 1 calc R U . . .
B15 B 0.10946(11) 0.6406(2) 0.23043(18) 0.0352(6) Uani 1 1 d . . . . .
H15 H 0.1241 0.5624 0.2718 0.042 Uiso 1 1 calc R U . . .
B16 B 0.10240(11) 0.7655(2) 0.2803(2) 0.0395(6) Uani 1 1 d . . . . .
H16 H 0.1119 0.7688 0.3543 0.047 Uiso 1 1 calc R U . . .
B18 B 0.04107(11) 0.6969(3) 0.1829(2) 0.0462(7) Uani 1 1 d . . . . .
H18 H 0.0108 0.6557 0.1938 0.055 Uiso 1 1 calc R U . . .
B19 B 0.01872(10) 0.7678(2) 0.0725(2) 0.0431(7) Uani 1 1 d . . . . .
H19 H -0.0262 0.7727 0.0114 0.052 Uiso 1 1 calc R U . . .
B20 B 0.04633(11) 0.8441(2) 0.1828(2) 0.0435(7) Uani 1 1 d . . . . .
H20 H 0.0194 0.8985 0.1934 0.052 Uiso 1 1 calc R U . . .
P1 P 0.18317(2) 0.60508(4) 0.15097(3) 0.02294(12) Uani 1 1 d . . . . .
P2 P 0.19203(2) 0.87342(4) 0.14851(3) 0.02312(12) Uani 1 1 d . . . . .
P3 P 0.19355(2) 0.73098(4) 0.06438(4) 0.02510(12) Uani 1 1 d . . . . .
Cl4 Cl 0.28116(2) 0.71866(5) 0.13622(4) 0.03461(13) Uani 1 1 d . . . . .
C24 C 0.0434(2) 0.1717(4) 0.2187(4) 0.0431(13) Uani 0.5 1 d D . P A -1
H24 H 0.0589 0.1115 0.2066 0.052 Uiso 0.5 1 calc R U P A -1
C37 C 0.0352(3) 0.3664(6) 0.2306(5) 0.108(4) Uani 0.5 1 d D . P A -1
H37 H 0.0465 0.4387 0.2301 0.129 Uiso 0.5 1 calc R U P A -1
C35 C 0.0589(6) 0.2782(5) 0.2130(10) 0.083(4) Uani 0.5 1 d D . P A -1
H35 H 0.0850 0.2904 0.1974 0.099 Uiso 0.5 1 calc R U P A -1
C335 C -0.0605(4) 0.2232(10) 0.2848(9) 0.094(4) Uani 0.5 1 d . . P A -1
H33A H -0.0412 0.1949 0.3501 0.141 Uiso 0.5 1 calc R U P A -1
H33B H -0.0886 0.1707 0.2402 0.141 Uiso 0.5 1 calc R U P A -1
H33C H -0.0785 0.2922 0.2805 0.141 Uiso 0.5 1 calc R U P A -1
C43 C -0.01978(18) 0.2411(4) 0.2599(3) 0.0465(13) Uani 0.5 1 d D . P A -1
C21 C 0.0049(5) 0.1547(3) 0.2424(10) 0.0304(14) Uani 0.5 1 d D . P A -1
H21 H -0.0048 0.0823 0.2468 0.037 Uiso 0.5 1 calc R U P A -1
C22 C -0.0054(11) 0.3465(4) 0.249(3) 0.078(3) Uani 0.5 1 d D . P A -1
H22 H -0.0238 0.4067 0.2544 0.094 Uiso 0.5 1 calc R U P A -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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.689(3) . ?
C1 B9 1.712(3) . ?
C1 B11 1.716(3) . ?
C1 B8 1.728(3) . ?
C1 B3 1.738(3) . ?
C1 P2 1.8736(19) . ?
C2 B15 1.710(3) . ?
C2 B13 1.710(3) . ?
C2 B8 1.721(3) . ?
C2 B3 1.740(3) . ?
C2 P1 1.8753(19) . ?
C4 C5 1.541(3) . ?
C5 C14 1.528(3) . ?
C5 C7 1.529(3) . ?
C5 P1 1.8786(19) . ?
C6 C12 1.530(3) . ?
C6 C17 1.530(3) . ?
C6 C10 1.534(3) . ?
C6 P2 1.884(2) . ?
B3 B16 1.766(3) . ?
B3 B11 1.767(3) . ?
B3 B15 1.775(3) . ?
B8 B19 1.774(3) . ?
B8 B13 1.778(4) . ?
B8 B9 1.789(3) . ?
B9 B19 1.777(4) . ?
B9 B20 1.778(4) . ?
B9 B11 1.783(3) . ?
B11 B16 1.774(4) . ?
B11 B20 1.776(3) . ?
B13 B19 1.768(4) . ?
B13 B18 1.773(3) . ?
B13 B15 1.780(4) . ?
B15 B18 1.779(4) . ?
B15 B16 1.785(3) . ?
B16 B20 1.777(4) . ?
B16 B18 1.781(4) . ?
B18 B20 1.780(4) . ?
B18 B19 1.783(4) . ?
B19 B20 1.786(4) . ?
P1 P3 2.2228(7) . ?
P2 P3 2.2292(7) . ?
P3 Cl4 2.0846(7) . ?
C24 C21 1.378(3) . ?
C24 C35 1.379(3) . ?
C37 C35 1.378(3) . ?
C37 C22 1.378(3) . ?
C335 C43 1.455(11) . ?
C43 C21 1.377(3) . ?
C43 C22 1.378(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
C2 C1 B9 110.27(15) . . ?
C2 C1 B11 110.05(15) . . ?
B9 C1 B11 62.68(13) . . ?
C2 C1 B8 60.48(12) . . ?
B9 C1 B8 62.66(13) . . ?
B11 C1 B8 113.88(15) . . ?
C2 C1 B3 61.02(12) . . ?
B9 C1 B3 113.07(16) . . ?
B11 C1 B3 61.55(13) . . ?
B8 C1 B3 112.78(16) . . ?
C2 C1 P2 114.72(11) . . ?
B9 C1 P2 128.78(15) . . ?
B11 C1 P2 119.32(13) . . ?
B8 C1 P2 122.97(13) . . ?
B3 C1 P2 109.36(12) . . ?
C1 C2 B15 110.48(14) . . ?
C1 C2 B13 110.37(15) . . ?
B15 C2 B13 62.71(14) . . ?
C1 C2 B8 60.87(12) . . ?
B15 C2 B8 114.08(16) . . ?
B13 C2 B8 62.42(14) . . ?
C1 C2 B3 60.87(12) . . ?
B15 C2 B3 61.93(13) . . ?
B13 C2 B3 113.19(15) . . ?
B8 C2 B3 112.99(15) . . ?
C1 C2 P1 114.34(12) . . ?
B15 C2 P1 118.60(14) . . ?
B13 C2 P1 129.41(14) . . ?
B8 C2 P1 123.55(13) . . ?
B3 C2 P1 108.49(12) . . ?
C14 C5 C7 111.67(17) . . ?
C14 C5 C4 109.03(17) . . ?
C7 C5 C4 108.71(16) . . ?
C14 C5 P1 106.90(14) . . ?
C7 C5 P1 117.36(14) . . ?
C4 C5 P1 102.59(13) . . ?
C12 C6 C17 110.95(17) . . ?
C12 C6 C10 109.15(17) . . ?
C17 C6 C10 108.54(17) . . ?
C12 C6 P2 117.09(14) . . ?
C17 C6 P2 107.98(14) . . ?
C10 C6 P2 102.59(13) . . ?
C1 B3 C2 58.12(11) . . ?
C1 B3 B16 105.36(16) . . ?
C2 B3 B16 105.18(16) . . ?
C1 B3 B11 58.62(12) . . ?
C2 B3 B11 105.42(16) . . ?
B16 B3 B11 60.29(14) . . ?
C1 B3 B15 105.29(16) . . ?
C2 B3 B15 58.20(12) . . ?
B16 B3 B15 60.51(13) . . ?
B11 B3 B15 108.55(17) . . ?
C2 B8 C1 58.65(11) . . ?
C2 B8 B19 104.81(18) . . ?
C1 B8 B19 104.79(16) . . ?
C2 B8 B13 58.50(13) . . ?
C1 B8 B13 105.52(16) . . ?
B19 B8 B13 59.70(14) . . ?
C2 B8 B9 105.33(16) . . ?
C1 B8 B9 58.25(12) . . ?
B19 B8 B9 59.84(14) . . ?
B13 B8 B9 107.57(17) . . ?
C1 B9 B19 105.30(18) . . ?
C1 B9 B20 105.28(18) . . ?
B19 B9 B20 60.33(15) . . ?
C1 B9 B11 58.76(12) . . ?
B19 B9 B11 107.95(19) . . ?
B20 B9 B11 59.84(14) . . ?
C1 B9 B8 59.09(12) . . ?
B19 B9 B8 59.67(14) . . ?
B20 B9 B8 107.97(19) . . ?
B11 B9 B8 107.81(17) . . ?
C1 B11 B3 59.83(12) . . ?
C1 B11 B16 105.94(17) . . ?
B3 B11 B16 59.84(14) . . ?
C1 B11 B20 105.19(16) . . ?
B3 B11 B20 107.93(18) . . ?
B16 B11 B20 60.06(16) . . ?
C1 B11 B9 58.56(12) . . ?
B3 B11 B9 108.33(16) . . ?
B16 B11 B9 108.13(18) . . ?
B20 B11 B9 59.92(14) . . ?
C2 B13 B19 105.51(17) . . ?
C2 B13 B18 105.37(16) . . ?
B19 B13 B18 60.47(16) . . ?
C2 B13 B8 59.08(12) . . ?
B19 B13 B8 60.03(15) . . ?
B18 B13 B8 108.44(19) . . ?
C2 B13 B15 58.63(12) . . ?
B19 B13 B15 108.38(18) . . ?
B18 B13 B15 60.10(14) . . ?
B8 B13 B15 108.02(17) . . ?
C2 B15 B3 59.87(12) . . ?
C2 B15 B18 105.13(18) . . ?
B3 B15 B18 107.62(19) . . ?
C2 B15 B13 58.66(12) . . ?
B3 B15 B13 108.25(18) . . ?
B18 B15 B13 59.77(14) . . ?
C2 B15 B16 105.68(18) . . ?
B3 B15 B16 59.50(13) . . ?
B18 B15 B16 59.96(15) . . ?
B13 B15 B16 107.81(19) . . ?
B3 B16 B11 59.88(13) . . ?
B3 B16 B20 107.93(18) . . ?
B11 B16 B20 60.02(15) . . ?
B3 B16 B18 107.94(17) . . ?
B11 B16 B18 108.0(2) . . ?
B20 B16 B18 60.05(17) . . ?
B3 B16 B15 59.99(13) . . ?
B11 B16 B15 107.81(17) . . ?
B20 B16 B15 107.86(18) . . ?
B18 B16 B15 59.87(14) . . ?
B13 B18 B15 60.14(14) . . ?
B13 B18 B20 107.96(19) . . ?
B15 B18 B20 107.96(18) . . ?
B13 B18 B16 108.27(17) . . ?
B15 B18 B16 60.17(15) . . ?
B20 B18 B16 59.87(15) . . ?
B13 B18 B19 59.63(15) . . ?
B15 B18 B19 107.74(17) . . ?
B20 B18 B19 60.17(16) . . ?
B16 B18 B19 108.0(2) . . ?
B13 B19 B8 60.27(14) . . ?
B13 B19 B9 108.53(17) . . ?
B8 B19 B9 60.49(13) . . ?
B13 B19 B18 59.91(15) . . ?
B8 B19 B18 108.19(18) . . ?
B9 B19 B18 107.94(18) . . ?
B13 B19 B20 107.92(19) . . ?
B8 B19 B20 108.24(17) . . ?
B9 B19 B20 59.85(15) . . ?
B18 B19 B20 59.83(16) . . ?
B11 B20 B16 59.93(15) . . ?
B11 B20 B9 60.23(13) . . ?
B16 B20 B9 108.28(17) . . ?
B11 B20 B18 107.94(18) . . ?
B16 B20 B18 60.08(16) . . ?
B9 B20 B18 108.06(17) . . ?
B11 B20 B19 107.86(16) . . ?
B16 B20 B19 108.03(19) . . ?
B9 B20 B19 59.82(15) . . ?
B18 B20 B19 60.00(16) . . ?
C2 P1 C5 108.39(8) . . ?
C2 P1 P3 95.68(7) . . ?
C5 P1 P3 101.08(7) . . ?
C1 P2 C6 108.85(9) . . ?
C1 P2 P3 95.68(6) . . ?
C6 P2 P3 100.37(6) . . ?
Cl4 P3 P1 97.91(3) . . ?
Cl4 P3 P2 97.98(3) . . ?
P1 P3 P2 93.61(3) . . ?
C21 C24 C35 119.9(6) . . ?
C35 C37 C22 119.3(7) . . ?
C37 C35 C24 119.2(7) . . ?
C21 C43 C22 116.3(5) . . ?
C21 C43 C335 122.3(7) . . ?
C22 C43 C335 121.3(7) . . ?
C43 C21 C24 122.3(5) . . ?
C37 C22 C43 122.7(6) . . ?

_refine_diff_density_max         0.337
_refine_diff_density_min         -0.267
_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_Carb2tBu4P7Ph
_database_code_depnum_ccdc_archive 'CCDC 1888317'
_audit_update_record             
;
2019-01-02 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27.50 H64 B20 P7'
_chemical_formula_weight         827.77

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.4923(3)
_cell_length_b                   17.3312(3)
_cell_length_c                   18.8760(3)
_cell_angle_alpha                105.8340(10)
_cell_angle_beta                 104.4460(10)
_cell_angle_gamma                93.6900(10)
_cell_volume                     4673.79(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    130
_cell_measurement_reflns_used    33764
_cell_measurement_theta_min      2.6290
_cell_measurement_theta_max      30.6510

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.0700
_exptl_absorpt_coefficient_mu    0.287
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98410
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            141264
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.292
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23181
_reflns_number_gt                18714
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+2.4270P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23181
_refine_ls_number_parameters     1025
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.033
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.33893(11) 0.83276(10) 0.36785(9) 0.0203(3) Uani 1 1 d . . . . .
C2 C 0.40674(12) 0.78206(11) 0.33710(11) 0.0272(4) Uani 1 1 d . . . . .
H2A H 0.3751 0.7382 0.2926 0.041 Uiso 1 1 calc R U . . .
H2B H 0.4398 0.7607 0.3759 0.041 Uiso 1 1 calc R U . . .
H2C H 0.4477 0.8156 0.3235 0.041 Uiso 1 1 calc R U . . .
C3 C 0.64126(11) 0.91217(11) 0.09969(10) 0.0234(4) Uani 1 1 d . . . . .
C4 C 0.14442(10) 0.44579(9) 0.25209(9) 0.0174(3) Uani 1 1 d . . . . .
C5 C 0.19771(10) 0.93411(9) 0.31500(9) 0.0167(3) Uani 1 1 d . . . . .
C6 C 0.40205(13) 1.11448(11) 0.20062(12) 0.0315(4) Uani 1 1 d . . . . .
H6A H 0.3741 1.0842 0.1480 0.047 Uiso 1 1 calc R U . . .
H6B H 0.4490 1.0872 0.2223 0.047 Uiso 1 1 calc R U . . .
H6C H 0.4272 1.1677 0.2034 0.047 Uiso 1 1 calc R U . . .
C7 C -0.32254(11) 0.40753(10) 0.33094(10) 0.0209(3) Uani 1 1 d . . . . .
C8 C 0.39065(12) 0.90250(11) 0.43816(10) 0.0268(4) Uani 1 1 d . . . . .
H8A H 0.4311 0.9358 0.4238 0.040 Uiso 1 1 calc R U . . .
H8B H 0.4244 0.8811 0.4766 0.040 Uiso 1 1 calc R U . . .
H8C H 0.3489 0.9345 0.4582 0.040 Uiso 1 1 calc R U . . .
C10 C -0.05915(12) 0.54592(11) 0.08753(10) 0.0275(4) Uani 1 1 d . . . . .
H10A H -0.0938 0.5660 0.0484 0.041 Uiso 1 1 calc R U . . .
H10B H -0.0984 0.5108 0.1012 0.041 Uiso 1 1 calc R U . . .
H10C H -0.0151 0.5163 0.0687 0.041 Uiso 1 1 calc R U . . .
C11 C 0.27436(13) 0.77767(11) 0.38879(11) 0.0276(4) Uani 1 1 d . . . . .
H11A H 0.2431 0.7341 0.3439 0.041 Uiso 1 1 calc R U . . .
H11B H 0.2316 0.8085 0.4084 0.041 Uiso 1 1 calc R U . . .
H11C H 0.3080 0.7560 0.4271 0.041 Uiso 1 1 calc R U . . .
C12 C -0.03287(11) 0.65590(10) 0.40023(9) 0.0188(3) Uani 1 1 d . . . . .
C13 C -0.08351(12) 0.66412(11) 0.18596(11) 0.0272(4) Uani 1 1 d . . . . .
H13A H -0.1167 0.6843 0.1463 0.041 Uiso 1 1 calc R U . . .
H13B H -0.0549 0.7087 0.2308 0.041 Uiso 1 1 calc R U . . .
H13C H -0.1239 0.6288 0.1983 0.041 Uiso 1 1 calc R U . . .
C14 C -0.01159(11) 0.61703(10) 0.15806(9) 0.0206(3) Uani 1 1 d . . . . .
C16 C 0.32419(11) 0.80751(10) 0.10646(9) 0.0183(3) Uani 1 1 d . . . . .
C17 C 0.68626(12) 0.98598(11) 0.34601(10) 0.0260(4) Uani 1 1 d . . . . .
C19 C 0.71569(15) 1.07702(12) 0.38762(11) 0.0388(5) Uani 1 1 d . . . . .
H19A H 0.7471 1.1006 0.3590 0.058 Uiso 1 1 calc R U . . .
H19B H 0.7548 1.0843 0.4379 0.058 Uiso 1 1 calc R U . . .
H19C H 0.6635 1.1030 0.3920 0.058 Uiso 1 1 calc R U . . .
C22 C -0.34444(13) 0.40730(11) 0.16345(10) 0.0286(4) Uani 1 1 d . . . . .
C23 C 0.19512(11) 1.01407(9) 0.28057(10) 0.0187(3) Uani 1 1 d . . . . .
C25 C 0.02194(12) 0.33635(10) 0.29814(11) 0.0260(4) Uani 1 1 d . . . . .
C27 C -0.35773(15) 0.31519(12) 0.12445(12) 0.0425(5) Uani 1 1 d . . . . .
H27A H -0.3916 0.3032 0.0717 0.064 Uiso 1 1 calc R U . . .
H27B H -0.3898 0.2879 0.1502 0.064 Uiso 1 1 calc R U . . .
H27C H -0.3001 0.2971 0.1271 0.064 Uiso 1 1 calc R U . . .
C28 C 0.54426(15) 0.66711(12) 0.09013(13) 0.0395(5) Uani 1 1 d . . . . .
H28A H 0.4914 0.6656 0.0500 0.059 Uiso 1 1 calc R U . . .
H28B H 0.5307 0.6821 0.1386 0.059 Uiso 1 1 calc R U . . .
H28C H 0.5635 0.6146 0.0812 0.059 Uiso 1 1 calc R U . . .
C32 C 0.10004(14) 0.29437(12) 0.33106(13) 0.0363(5) Uani 1 1 d . . . . .
H32A H 0.0771 0.2405 0.3284 0.055 Uiso 1 1 calc R U . . .
H32B H 0.1288 0.3247 0.3835 0.055 Uiso 1 1 calc R U . . .
H32C H 0.1429 0.2917 0.3018 0.055 Uiso 1 1 calc R U . . .
C34 C 0.37854(13) 1.15987(11) 0.33058(12) 0.0331(4) Uani 1 1 d . . . . .
H34A H 0.4195 1.1254 0.3482 0.050 Uiso 1 1 calc R U . . .
H34B H 0.3346 1.1667 0.3590 0.050 Uiso 1 1 calc R U . . .
H34C H 0.4113 1.2117 0.3381 0.050 Uiso 1 1 calc R U . . .
C35 C 0.13554(10) 0.52309(9) 0.21464(9) 0.0167(3) Uani 1 1 d . . . . .
C37 C -0.04301(13) 0.34181(12) 0.34838(13) 0.0349(5) Uani 1 1 d . . . . .
H37A H -0.0948 0.3642 0.3271 0.052 Uiso 1 1 calc R U . . .
H37B H -0.0131 0.3760 0.3993 0.052 Uiso 1 1 calc R U . . .
H37C H -0.0616 0.2886 0.3502 0.052 Uiso 1 1 calc R U . . .
C38 C -0.07185(11) 0.71927(10) 0.37896(10) 0.0226(3) Uani 1 1 d . . . . .
H38 H -0.1233 0.7080 0.3378 0.027 Uiso 1 1 calc R U . . .
C41 C 0.33138(12) 0.73146(10) 0.11622(10) 0.0240(4) Uani 1 1 d . . . . .
H41 H 0.3791 0.7245 0.1539 0.029 Uiso 1 1 calc R U . . .
C42 C -0.32100(11) 0.48724(10) 0.40750(10) 0.0205(3) Uani 1 1 d . . . . .
C45 C 0.66209(11) 0.99121(11) 0.18112(10) 0.0234(4) Uani 1 1 d . . . . .
C48 C 0.26731(14) 0.66587(11) 0.06967(11) 0.0315(4) Uani 1 1 d . . . . .
H48 H 0.2729 0.6148 0.0757 0.038 Uiso 1 1 calc R U . . .
C49 C 0.62972(12) 0.95055(11) 0.38878(10) 0.0273(4) Uani 1 1 d . . . . .
H49A H 0.5772 0.9771 0.3890 0.041 Uiso 1 1 calc R U . . .
H49B H 0.6649 0.9588 0.4406 0.041 Uiso 1 1 calc R U . . .
H49C H 0.6117 0.8936 0.3636 0.041 Uiso 1 1 calc R U . . .
C53 C 0.05143(13) 0.67521(11) 0.13886(11) 0.0273(4) Uani 1 1 d . . . . .
H53A H 0.0973 0.6471 0.1216 0.041 Uiso 1 1 calc R U . . .
H53B H 0.0790 0.7200 0.1838 0.041 Uiso 1 1 calc R U . . .
H53C H 0.0175 0.6950 0.0992 0.041 Uiso 1 1 calc R U . . .
C54 C 0.33120(12) 1.12149(10) 0.24572(11) 0.0257(4) Uani 1 1 d . . . . .
C58 C 0.04242(13) 0.81645(11) 0.47876(11) 0.0314(4) Uani 1 1 d . . . . .
H58 H 0.0669 0.8701 0.5055 0.038 Uiso 1 1 calc R U . . .
C59 C 0.61928(14) 0.72929(13) 0.09104(14) 0.0411(5) Uani 1 1 d . . . . .
C62 C 0.26278(14) 1.17306(12) 0.21476(14) 0.0389(5) Uani 1 1 d . . . . .
H62A H 0.2373 1.1489 0.1605 0.058 Uiso 1 1 calc R U . . .
H62B H 0.2925 1.2268 0.2245 0.058 Uiso 1 1 calc R U . . .
H62C H 0.2158 1.1757 0.2399 0.058 Uiso 1 1 calc R U . . .
C76 C 0.25201(12) 0.81693(11) 0.04992(10) 0.0257(4) Uani 1 1 d . . . . .
H76 H 0.2471 0.8675 0.0425 0.031 Uiso 1 1 calc R U . . .
C82 C -0.28034(14) 0.73585(11) 0.40474(14) 0.0383(5) Uani 1 1 d . . . . .
H82A H -0.2725 0.7224 0.3541 0.057 Uiso 1 1 calc R U . . .
H82B H -0.2225 0.7470 0.4419 0.057 Uiso 1 1 calc R U . . .
H82C H -0.3105 0.7828 0.4133 0.057 Uiso 1 1 calc R U . . .
C88 C -0.43482(13) 0.43870(13) 0.15756(11) 0.0355(5) Uani 1 1 d . . . . .
H88A H -0.4648 0.4321 0.1048 0.053 Uiso 1 1 calc R U . . .
H88B H -0.4252 0.4951 0.1862 0.053 Uiso 1 1 calc R U . . .
H88C H -0.4714 0.4087 0.1780 0.053 Uiso 1 1 calc R U . . .
C89 C -0.03477(12) 0.79884(11) 0.41854(11) 0.0289(4) Uani 1 1 d . . . . .
H89 H -0.0621 0.8407 0.4045 0.035 Uiso 1 1 calc R U . . .
C91 C -0.33688(12) 0.66462(11) 0.41256(12) 0.0302(4) Uani 1 1 d . . . . .
C92 C 0.08333(13) 0.75421(11) 0.49920(11) 0.0322(4) Uani 1 1 d . . . . .
H92 H 0.1362 0.7660 0.5390 0.039 Uiso 1 1 calc R U . . .
C96 C 0.18723(13) 0.75112(12) 0.00448(11) 0.0333(4) Uani 1 1 d . . . . .
H96 H 0.1385 0.7579 -0.0326 0.040 Uiso 1 1 calc R U . . .
C107 C -0.02854(13) 0.28940(11) 0.21559(12) 0.0352(5) Uani 1 1 d . . . . .
H10D H -0.0769 0.3172 0.1972 0.053 Uiso 1 1 calc R U . . .
H10E H -0.0526 0.2361 0.2134 0.053 Uiso 1 1 calc R U . . .
H10F H 0.0120 0.2853 0.1841 0.053 Uiso 1 1 calc R U . . .
C112 C -0.29106(15) 0.44887(13) 0.12198(11) 0.0378(5) Uani 1 1 d . . . . .
H11D H -0.3218 0.4328 0.0682 0.057 Uiso 1 1 calc R U . . .
H11E H -0.2320 0.4331 0.1292 0.057 Uiso 1 1 calc R U . . .
H11F H -0.2861 0.5066 0.1427 0.057 Uiso 1 1 calc R U . . .
C114 C 0.04576(12) 0.67402(11) 0.46059(10) 0.0264(4) Uani 1 1 d . . . . .
H114 H 0.0731 0.6324 0.4751 0.032 Uiso 1 1 calc R U . . .
C115 C -0.42331(14) 0.64060(13) 0.34811(15) 0.0496(6) Uani 1 1 d . . . . .
H11G H -0.4103 0.6151 0.3007 0.074 Uiso 1 1 calc R U . . .
H11H H -0.4507 0.6880 0.3444 0.074 Uiso 1 1 calc R U . . .
H11I H -0.4638 0.6034 0.3583 0.074 Uiso 1 1 calc R U . . .
C128 C 0.69892(18) 0.73663(16) 0.1598(2) 0.0806(11) Uani 1 1 d . . . . .
H12A H 0.7143 0.6837 0.1593 0.121 Uiso 1 1 calc R U . . .
H12B H 0.6832 0.7610 0.2062 0.121 Uiso 1 1 calc R U . . .
H12C H 0.7495 0.7698 0.1573 0.121 Uiso 1 1 calc R U . . .
C139 C 0.19547(13) 0.67594(12) 0.01456(11) 0.0346(5) Uani 1 1 d . . . . .
H139 H 0.1524 0.6318 -0.0159 0.042 Uiso 1 1 calc R U . . .
C148 C -0.35569(17) 0.69202(14) 0.49118(15) 0.0525(7) Uani 1 1 d . . . . .
H14A H -0.3903 0.7362 0.4931 0.079 Uiso 1 1 calc R U . . .
H14B H -0.2997 0.7094 0.5307 0.079 Uiso 1 1 calc R U . . .
H14C H -0.3888 0.6476 0.4988 0.079 Uiso 1 1 calc R U . . .
C200 C 0.76820(13) 0.94190(14) 0.34465(11) 0.0372(5) Uani 1 1 d . . . . .
H20A H 0.7489 0.8862 0.3147 0.056 Uiso 1 1 calc R U . . .
H20B H 0.8003 0.9448 0.3961 0.056 Uiso 1 1 calc R U . . .
H20C H 0.8070 0.9670 0.3223 0.056 Uiso 1 1 calc R U . . .
C202 C 0.6441(2) 0.69941(16) 0.0153(2) 0.0864(12) Uani 1 1 d . . . . .
H20D H 0.6566 0.6447 0.0078 0.130 Uiso 1 1 calc R U . . .
H20E H 0.6964 0.7335 0.0171 0.130 Uiso 1 1 calc R U . . .
H20F H 0.5947 0.7014 -0.0263 0.130 Uiso 1 1 calc R U . . .
B1 B -0.30426(14) 0.32291(13) 0.35983(14) 0.0302(5) Uani 1 1 d . . . . .
H1 H -0.2689 0.2749 0.3334 0.036 Uiso 1 1 calc R U . . .
B4 B 0.73313(15) 1.00429(16) 0.03496(14) 0.0364(5) Uani 1 1 d . . . . .
H4 H 0.7573 1.0092 -0.0139 0.044 Uiso 1 1 calc R U . . .
B9 B 0.10244(13) 0.42526(11) 0.15413(11) 0.0197(4) Uani 1 1 d . . . . .
H9 H 0.0322 0.3997 0.1220 0.024 Uiso 1 1 calc R U . . .
B15 B 0.62764(14) 0.94797(14) 0.02182(12) 0.0288(4) Uani 1 1 d . . . . .
H15 H 0.5825 0.9157 -0.0353 0.035 Uiso 1 1 calc R U . . .
B18 B 0.23657(13) 1.03022(11) 0.37783(11) 0.0199(4) Uani 1 1 d . . . . .
H18 H 0.3077 1.0516 0.4099 0.024 Uiso 1 1 calc R U . . .
B21 B -0.30285(14) 0.45771(14) 0.48879(13) 0.0299(5) Uani 1 1 d . . . . .
H21 H -0.2666 0.4976 0.5463 0.036 Uiso 1 1 calc R U . . .
B24 B 0.05613(13) 0.97812(12) 0.37647(12) 0.0247(4) Uani 1 1 d . . . . .
H24 H 0.0093 0.9665 0.4088 0.030 Uiso 1 1 calc R U . . .
B26 B 0.31742(13) 0.50605(13) 0.25667(13) 0.0270(4) Uani 1 1 d . . . . .
H26 H 0.3871 0.5323 0.2899 0.032 Uiso 1 1 calc R U . . .
B29 B 0.10925(13) 0.93251(12) 0.23715(12) 0.0226(4) Uani 1 1 d . . . . .
H29 H 0.0985 0.8913 0.1790 0.027 Uiso 1 1 calc R U . . .
B31 B -0.24614(13) 0.41902(12) 0.41853(12) 0.0241(4) Uani 1 1 d . . . . .
H31 H -0.1730 0.4342 0.4297 0.029 Uiso 1 1 calc R U . . .
B33 B 0.14658(14) 1.05974(12) 0.41656(13) 0.0257(4) Uani 1 1 d . . . . .
H33 H 0.1589 1.1011 0.4749 0.031 Uiso 1 1 calc R U . . .
B36 B 0.80769(15) 0.99795(17) 0.12168(14) 0.0391(6) Uani 1 1 d . . . . .
H36 H 0.8805 0.9986 0.1295 0.047 Uiso 1 1 calc R U . . .
B39 B 0.22578(12) 0.53055(12) 0.29364(11) 0.0215(4) Uani 1 1 d . . . . .
H39 H 0.2348 0.5728 0.3511 0.026 Uiso 1 1 calc R U . . .
B40 B -0.39712(15) 0.38513(16) 0.47312(15) 0.0377(5) Uani 1 1 d . . . . .
H40 H -0.4226 0.3770 0.5204 0.045 Uiso 1 1 calc R U . . .
B43 B 0.28959(14) 0.40433(13) 0.19515(13) 0.0281(4) Uani 1 1 d . . . . .
H43 H 0.3414 0.3645 0.1885 0.034 Uiso 1 1 calc R U . . .
B47 B 0.16468(14) 1.09422(12) 0.34070(13) 0.0254(4) Uani 1 1 d . . . . .
H47 H 0.1890 1.1581 0.3494 0.030 Uiso 1 1 calc R U . . .
B50 B 0.17993(13) 0.36672(12) 0.19403(12) 0.0230(4) Uani 1 1 d . . . . .
H50 H 0.1601 0.3024 0.1870 0.028 Uiso 1 1 calc R U . . .
B52 B 0.16898(13) 0.95833(11) 0.40004(11) 0.0211(4) Uani 1 1 d . . . . .
B56 B 0.25490(13) 0.43152(12) 0.28039(12) 0.0253(4) Uani 1 1 d . . . . .
H56 H 0.2831 0.4092 0.3294 0.030 Uiso 1 1 calc R U . . .
B57 B -0.41379(14) 0.33645(12) 0.31101(14) 0.0303(5) Uani 1 1 d . . . . .
H57 H -0.4496 0.2971 0.2531 0.036 Uiso 1 1 calc R U . . .
B63 B 0.19451(14) 0.40055(12) 0.11648(12) 0.0251(4) Uani 1 1 d . . . . .
H63 H 0.1844 0.3584 0.0588 0.030 Uiso 1 1 calc R U . . .
B64 B 0.23993(13) 0.56447(12) 0.21647(11) 0.0221(4) Uani 1 1 d . . . . .
H64 H 0.2584 0.6291 0.2237 0.027 Uiso 1 1 calc R U . . .
B66 B 0.28030(14) 0.48664(13) 0.15559(13) 0.0272(4) Uani 1 1 d . . . . .
H66 H 0.3262 0.5002 0.1232 0.033 Uiso 1 1 calc R U . . .
B67 B 0.58519(13) 0.99544(12) 0.09922(11) 0.0237(4) Uani 1 1 d . . . . .
H67 H 0.5125 0.9934 0.0929 0.028 Uiso 1 1 calc R U . . .
B77 B 0.09119(12) 0.89784(12) 0.31313(11) 0.0213(4) Uani 1 1 d . . . . .
H77 H 0.0681 0.8336 0.3042 0.026 Uiso 1 1 calc R U . . .
B83 B 0.01938(14) 0.96172(13) 0.27579(13) 0.0281(4) Uani 1 1 d . . . . .
H83 H -0.0512 0.9393 0.2426 0.034 Uiso 1 1 calc R U . . .
B85 B -0.42213(13) 0.44189(12) 0.34051(12) 0.0243(4) Uani 1 1 d . . . . .
H85 H -0.4622 0.4717 0.3017 0.029 Uiso 1 1 calc R U . . .
B86 B -0.39758(15) 0.30182(15) 0.39341(16) 0.0385(6) Uani 1 1 d . . . . .
H86 H -0.4234 0.2396 0.3892 0.046 Uiso 1 1 calc R U . . .
B90 B 0.75540(15) 1.08641(16) 0.12001(14) 0.0376(6) Uani 1 1 d . . . . .
H90 H 0.7941 1.1445 0.1263 0.045 Uiso 1 1 calc R U . . .
B93 B 0.08673(13) 1.03432(13) 0.25381(13) 0.0267(4) Uani 1 1 d . . . . .
H93 H 0.0608 1.0592 0.2062 0.032 Uiso 1 1 calc R U . . .
B97 B 0.72921(14) 0.91278(16) 0.05997(13) 0.0332(5) Uani 1 1 d . . . . .
H97 H 0.7502 0.8579 0.0274 0.040 Uiso 1 1 calc R U . . .
B99 B 0.66338(14) 1.08138(14) 0.15986(13) 0.0303(5) Uani 1 1 d . . . . .
H99 H 0.6417 1.1359 0.1925 0.036 Uiso 1 1 calc R U . . .
B101 B 0.16523(13) 0.49965(11) 0.13061(11) 0.0217(4) Uani 1 1 d . . . . .
H101 H 0.1358 0.5223 0.0822 0.026 Uiso 1 1 calc R U . . .
B108 B 0.05325(14) 1.06177(13) 0.33966(14) 0.0300(5) Uani 1 1 d . . . . .
H108 H 0.0045 1.1044 0.3480 0.036 Uiso 1 1 calc R U . . .
B113 B 0.64357(14) 1.05547(14) 0.05889(12) 0.0303(5) Uani 1 1 d . . . . .
H113 H 0.6093 1.0934 0.0257 0.036 Uiso 1 1 calc R U . . .
B121 B -0.29345(15) 0.35315(15) 0.45975(15) 0.0351(5) Uani 1 1 d . . . . .
H121 H -0.2512 0.3246 0.4986 0.042 Uiso 1 1 calc R U . . .
B122 B 0.76489(14) 1.04604(16) 0.19840(14) 0.0353(5) Uani 1 1 d . . . . .
H122 H 0.8091 1.0778 0.2561 0.042 Uiso 1 1 calc R U . . .
B124 B 0.74847(13) 0.93840(15) 0.16102(13) 0.0314(5) Uani 1 1 d . . . . .
H124 H 0.7810 0.8999 0.1943 0.038 Uiso 1 1 calc R U . . .
B157 B -0.47084(14) 0.37582(13) 0.38104(14) 0.0323(5) Uani 1 1 d . . . . .
H157 H -0.5443 0.3618 0.3685 0.039 Uiso 1 1 calc R U . . .
B160 B -0.41225(13) 0.47149(14) 0.44035(13) 0.0281(4) Uani 1 1 d . . . . .
H160 H -0.4471 0.5202 0.4664 0.034 Uiso 1 1 calc R U . . .
P1 P 0.05451(3) 0.59317(2) 0.24583(2) 0.01603(8) Uani 1 1 d . . . . .
P2 P 0.37331(3) 0.95094(2) 0.27105(2) 0.01611(8) Uani 1 1 d . . . . .
P3 P 0.27301(3) 0.85943(2) 0.28146(2) 0.01633(8) Uani 1 1 d . . . . .
P4 P -0.08248(3) 0.54924(2) 0.36036(2) 0.01681(8) Uani 1 1 d . . . . .
P5 P -0.04069(3) 0.49571(2) 0.25376(2) 0.01674(8) Uani 1 1 d . . . . .
P6 P 0.26946(3) 1.01542(2) 0.21590(2) 0.01859(9) Uani 1 1 d . . . . .
P7 P -0.22624(3) 0.55841(2) 0.30614(2) 0.01740(8) Uani 1 1 d . . . . .
P8 P 0.40395(3) 0.89950(2) 0.15935(2) 0.01645(8) Uani 1 1 d . . . . .
P9 P 0.53424(3) 0.85576(3) 0.20190(2) 0.01859(9) Uani 1 1 d . . . . .
P10 P 0.07096(3) 0.44476(3) 0.31763(2) 0.01853(9) Uani 1 1 d . . . . .
P11 P 0.56047(3) 0.82146(3) 0.08810(3) 0.02328(10) Uani 1 1 d . . . . .
P12 P 0.60225(3) 0.98244(3) 0.25333(2) 0.02011(9) Uani 1 1 d . . . . .
P13 P -0.25743(3) 0.58714(3) 0.41822(2) 0.01988(9) Uani 1 1 d . . . . .
P14 P -0.26274(3) 0.42529(3) 0.26091(2) 0.02006(9) Uani 1 1 d . . . . .
C300 C 0.9433(4) 0.8884(3) -0.0273(3) 0.0503(12) Uani 0.5 1 d . . P A 1
H300 H 0.8826 0.9006 -0.0299 0.060 Uiso 0.5 1 calc R U P A 1
H301 H 0.9484 0.8727 -0.0794 0.060 Uiso 0.5 1 calc R U P A 1
C305 C 1.0079(4) 0.9662(4) 0.0171(4) 0.0381(13) Uani 0.5 1 d . . P A 1
H302 H 1.0025 0.9835 0.0690 0.046 Uiso 0.5 1 calc R U P A 1
H303 H 1.0690 0.9550 0.0200 0.046 Uiso 0.5 1 calc R U P A 1
C321 C 0.95349(19) 0.81903(17) 0.0005(2) 0.0731(9) Uani 0.5 1 d . . P A 1
H312 H 0.9120 0.7733 -0.0350 0.110 Uiso 0.5 1 calc R U P A 1
H313 H 0.9413 0.8307 0.0495 0.110 Uiso 0.5 1 calc R U P A 1
H314 H 1.0139 0.8069 0.0057 0.110 Uiso 0.5 1 calc R U P A 1
C301 C 1.0113(4) 0.8868(3) -0.0136(4) 0.0668(17) Uani 0.5 1 d . . P B 2
H333 H 1.0711 0.8972 0.0217 0.080 Uiso 0.5 1 calc R U P B 2
H334 H 1.0171 0.8685 -0.0654 0.080 Uiso 0.5 1 calc R U P B 2
C304 C 0.9712(4) 0.9626(4) -0.0033(4) 0.0452(16) Uani 0.5 1 d . . P B 2
H444 H 0.9508 0.9719 0.0425 0.054 Uiso 0.5 1 calc R U P B 2
H445 H 0.9183 0.9544 -0.0463 0.054 Uiso 0.5 1 calc R U P B 2
C302 C 0.95349(19) 0.81903(17) 0.0005(2) 0.0731(9) Uani 0.5 1 d . . P B 2
H30A H 0.9817 0.7708 -0.0067 0.110 Uiso 0.5 1 calc R U P B 2
H30B H 0.9485 0.8365 0.0520 0.110 Uiso 0.5 1 calc R U P B 2
H30C H 0.8945 0.8079 -0.0349 0.110 Uiso 0.5 1 calc R U P B 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
C1 C8 1.528(2) . ?
C1 C11 1.533(2) . ?
C1 C2 1.535(2) . ?
C1 P3 1.8859(17) . ?
C3 C45 1.700(2) . ?
C3 B97 1.712(3) . ?
C3 B15 1.718(3) . ?
C3 B124 1.721(3) . ?
C3 B67 1.733(3) . ?
C3 P11 1.8731(18) . ?
C4 C35 1.675(2) . ?
C4 B56 1.717(2) . ?
C4 B50 1.721(2) . ?
C4 B9 1.726(2) . ?
C4 B39 1.733(2) . ?
C4 P10 1.8808(16) . ?
C5 C23 1.682(2) . ?
C5 B77 1.716(2) . ?
C5 B52 1.722(2) . ?
C5 B18 1.726(2) . ?
C5 B29 1.734(2) . ?
C5 P3 1.8846(16) . ?
C6 C54 1.540(2) . ?
C7 C42 1.699(2) . ?
C7 B57 1.707(3) . ?
C7 B1 1.715(3) . ?
C7 B85 1.722(2) . ?
C7 B31 1.728(3) . ?
C7 P14 1.8699(17) . ?
C10 C14 1.527(2) . ?
C12 C38 1.392(2) . ?
C12 C114 1.394(2) . ?
C12 P4 1.8285(16) . ?
C13 C14 1.536(2) . ?
C14 C53 1.533(2) . ?
C14 P1 1.8833(17) . ?
C16 C41 1.387(2) . ?
C16 C76 1.393(2) . ?
C16 P8 1.8242(16) . ?
C17 C200 1.525(3) . ?
C17 C49 1.533(2) . ?
C17 C19 1.538(3) . ?
C17 P12 1.8851(17) . ?
C22 C88 1.524(3) . ?
C22 C112 1.539(3) . ?
C22 C27 1.540(3) . ?
C22 P14 1.8863(19) . ?
C23 B47 1.712(2) . ?
C23 B93 1.717(2) . ?
C23 B18 1.723(3) . ?
C23 B29 1.738(2) . ?
C23 P6 1.8791(16) . ?
C25 C107 1.523(3) . ?
C25 C37 1.536(2) . ?
C25 C32 1.538(2) . ?
C25 P10 1.8821(17) . ?
C28 C59 1.527(3) . ?
C34 C54 1.522(3) . ?
C35 B101 1.711(2) . ?
C35 B64 1.715(2) . ?
C35 B9 1.727(2) . ?
C35 B39 1.740(2) . ?
C35 P1 1.8902(16) . ?
C38 C89 1.383(2) . ?
C41 C48 1.387(2) . ?
C42 B21 1.711(3) . ?
C42 B160 1.714(2) . ?
C42 B31 1.725(3) . ?
C42 B85 1.727(3) . ?
C42 P13 1.8703(17) . ?
C45 B122 1.710(3) . ?
C45 B99 1.716(3) . ?
C45 B67 1.723(3) . ?
C45 B124 1.730(3) . ?
C45 P12 1.8617(17) . ?
C48 C139 1.378(3) . ?
C54 C62 1.537(3) . ?
C54 P6 1.8846(17) . ?
C58 C89 1.379(3) . ?
C58 C92 1.381(3) . ?
C59 C128 1.521(4) . ?
C59 C202 1.535(3) . ?
C59 P11 1.896(2) . ?
C76 C96 1.390(2) . ?
C82 C91 1.529(3) . ?
C91 C115 1.512(3) . ?
C91 C148 1.537(3) . ?
C91 P13 1.8855(18) . ?
C92 C114 1.390(2) . ?
C96 C139 1.377(3) . ?
B1 B31 1.765(3) . ?
B1 B86 1.772(3) . ?
B1 B121 1.775(3) . ?
B1 B57 1.781(3) . ?
B4 B90 1.771(4) . ?
B4 B15 1.774(3) . ?
B4 B97 1.775(3) . ?
B4 B113 1.780(3) . ?
B4 B36 1.788(3) . ?
B9 B63 1.772(3) . ?
B9 B50 1.778(3) . ?
B9 B101 1.781(3) . ?
B15 B67 1.771(3) . ?
B15 B97 1.779(3) . ?
B15 B113 1.779(3) . ?
B18 B33 1.771(3) . ?
B18 B47 1.777(3) . ?
B18 B52 1.778(3) . ?
B21 B121 1.771(3) . ?
B21 B40 1.774(3) . ?
B21 B31 1.775(3) . ?
B21 B160 1.779(3) . ?
B24 B108 1.769(3) . ?
B24 B52 1.773(3) . ?
B24 B83 1.778(3) . ?
B24 B33 1.780(3) . ?
B24 B77 1.782(3) . ?
B26 B39 1.759(3) . ?
B26 B66 1.778(3) . ?
B26 B64 1.779(3) . ?
B26 B43 1.782(3) . ?
B26 B56 1.783(3) . ?
B29 B83 1.767(3) . ?
B29 B77 1.773(3) . ?
B29 B93 1.779(3) . ?
B31 B121 1.763(3) . ?
B33 B47 1.770(3) . ?
B33 B52 1.772(3) . ?
B33 B108 1.785(3) . ?
B36 B124 1.759(3) . ?
B36 B122 1.767(4) . ?
B36 B97 1.771(4) . ?
B36 B90 1.784(4) . ?
B39 B64 1.768(3) . ?
B39 B56 1.770(3) . ?
B40 B160 1.776(3) . ?
B40 B86 1.777(4) . ?
B40 B157 1.784(3) . ?
B40 B121 1.786(3) . ?
B43 B50 1.773(3) . ?
B43 B56 1.775(3) . ?
B43 B66 1.780(3) . ?
B43 B63 1.795(3) . ?
B47 B93 1.774(3) . ?
B47 B108 1.775(3) . ?
B50 B63 1.776(3) . ?
B50 B56 1.777(3) . ?
B52 B77 1.776(3) . ?
B57 B157 1.778(3) . ?
B57 B86 1.782(3) . ?
B57 B85 1.783(3) . ?
B63 B101 1.771(3) . ?
B63 B66 1.787(3) . ?
B64 B101 1.770(3) . ?
B64 B66 1.775(3) . ?
B66 B101 1.772(3) . ?
B67 B113 1.771(3) . ?
B67 B99 1.772(3) . ?
B77 B83 1.776(3) . ?
B83 B108 1.778(3) . ?
B83 B93 1.782(3) . ?
B85 B157 1.767(3) . ?
B85 B160 1.777(3) . ?
B86 B121 1.778(3) . ?
B86 B157 1.790(3) . ?
B90 B99 1.778(3) . ?
B90 B113 1.779(3) . ?
B90 B122 1.780(3) . ?
B93 B108 1.775(3) . ?
B97 B124 1.778(3) . ?
B99 B113 1.775(3) . ?
B99 B122 1.782(3) . ?
B122 B124 1.781(4) . ?
B157 B160 1.764(3) . ?
P1 P5 2.2311(6) . ?
P2 P6 2.2253(6) . ?
P2 P3 2.2302(6) . ?
P2 P8 2.2347(6) . ?
P4 P7 2.2429(6) . ?
P4 P5 2.2444(6) . ?
P5 P10 2.2276(6) . ?
P7 P14 2.2108(6) . ?
P7 P13 2.2189(6) . ?
P8 P9 2.2392(6) . ?
P9 P12 2.2141(6) . ?
P9 P11 2.2142(6) . ?
C300 C321 1.440(6) . ?
C300 C305 1.521(8) . ?
C305 C305 1.489(14) 2_775 ?
C301 C304 1.475(9) . ?
C301 C302 1.552(6) . ?
C304 C304 1.482(14) 2_775 ?

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
C8 C1 C11 110.93(14) . . ?
C8 C1 C2 108.63(14) . . ?
C11 C1 C2 108.28(14) . . ?
C8 C1 P3 117.58(11) . . ?
C11 C1 P3 107.69(12) . . ?
C2 C1 P3 103.17(11) . . ?
C45 C3 B97 110.20(14) . . ?
C45 C3 B15 109.68(14) . . ?
B97 C3 B15 62.49(11) . . ?
C45 C3 B124 60.76(11) . . ?
B97 C3 B124 62.39(12) . . ?
B15 C3 B124 113.41(14) . . ?
C45 C3 B67 60.25(11) . . ?
B97 C3 B67 112.85(14) . . ?
B15 C3 B67 61.78(11) . . ?
B124 C3 B67 112.19(15) . . ?
C45 C3 P11 118.35(11) . . ?
B97 C3 P11 126.34(14) . . ?
B15 C3 P11 116.29(12) . . ?
B124 C3 P11 125.38(12) . . ?
B67 C3 P11 110.17(11) . . ?
C35 C4 B56 110.71(12) . . ?
C35 C4 B50 110.31(12) . . ?
B56 C4 B50 62.25(11) . . ?
C35 C4 B9 60.99(10) . . ?
B56 C4 B9 113.48(13) . . ?
B50 C4 B9 62.09(11) . . ?
C35 C4 B39 61.37(10) . . ?
B56 C4 B39 61.76(11) . . ?
B50 C4 B39 112.70(12) . . ?
B9 C4 B39 113.15(12) . . ?
C35 C4 P10 113.54(10) . . ?
B56 C4 P10 119.49(11) . . ?
B50 C4 P10 130.02(11) . . ?
B9 C4 P10 123.27(11) . . ?
B39 C4 P10 108.61(10) . . ?
C23 C5 B77 110.31(12) . . ?
C23 C5 B52 110.01(12) . . ?
B77 C5 B52 62.22(11) . . ?
C23 C5 B18 60.72(10) . . ?
B77 C5 B18 113.22(12) . . ?
B52 C5 B18 62.07(10) . . ?
C23 C5 B29 61.15(10) . . ?
B77 C5 B29 61.86(11) . . ?
B52 C5 B29 112.83(13) . . ?
B18 C5 B29 112.87(12) . . ?
C23 C5 P3 115.08(10) . . ?
B77 C5 P3 118.65(11) . . ?
B52 C5 P3 129.07(11) . . ?
B18 C5 P3 124.07(11) . . ?
B29 C5 P3 108.88(11) . . ?
C42 C7 B57 110.42(13) . . ?
C42 C7 B1 109.80(14) . . ?
B57 C7 B1 62.72(12) . . ?
C42 C7 B85 60.62(10) . . ?
B57 C7 B85 62.63(11) . . ?
B1 C7 B85 113.71(13) . . ?
C42 C7 B31 60.44(10) . . ?
B57 C7 B31 113.11(14) . . ?
B1 C7 B31 61.67(12) . . ?
B85 C7 B31 112.31(13) . . ?
C42 C7 P14 118.07(10) . . ?
B57 C7 P14 126.12(13) . . ?
B1 C7 P14 116.59(12) . . ?
B85 C7 P14 124.86(12) . . ?
B31 C7 P14 110.31(11) . . ?
C38 C12 C114 118.83(15) . . ?
C38 C12 P4 124.70(13) . . ?
C114 C12 P4 116.24(13) . . ?
C10 C14 C53 111.34(14) . . ?
C10 C14 C13 108.27(14) . . ?
C53 C14 C13 108.01(14) . . ?
C10 C14 P1 117.71(12) . . ?
C53 C14 P1 107.45(12) . . ?
C13 C14 P1 103.45(11) . . ?
C41 C16 C76 119.23(16) . . ?
C41 C16 P8 126.13(13) . . ?
C76 C16 P8 114.61(13) . . ?
C200 C17 C49 108.81(15) . . ?
C200 C17 C19 110.56(16) . . ?
C49 C17 C19 108.89(16) . . ?
C200 C17 P12 120.03(13) . . ?
C49 C17 P12 103.80(11) . . ?
C19 C17 P12 104.17(13) . . ?
C88 C22 C112 108.77(17) . . ?
C88 C22 C27 110.89(16) . . ?
C112 C22 C27 108.04(16) . . ?
C88 C22 P14 119.35(13) . . ?
C112 C22 P14 103.37(13) . . ?
C27 C22 P14 105.73(14) . . ?
C5 C23 B47 110.41(12) . . ?
C5 C23 B93 110.44(12) . . ?
B47 C23 B93 62.32(12) . . ?
C5 C23 B18 60.91(10) . . ?
B47 C23 B18 62.28(11) . . ?
B93 C23 B18 113.49(13) . . ?
C5 C23 B29 60.89(10) . . ?
B47 C23 B29 112.99(13) . . ?
B93 C23 B29 61.98(11) . . ?
B18 C23 B29 112.81(12) . . ?
C5 C23 P6 114.62(10) . . ?
B47 C23 P6 128.73(11) . . ?
B93 C23 P6 119.30(12) . . ?
B18 C23 P6 123.07(11) . . ?
B29 C23 P6 109.55(11) . . ?
C107 C25 C37 109.25(16) . . ?
C107 C25 C32 111.96(16) . . ?
C37 C25 C32 107.48(15) . . ?
C107 C25 P10 117.29(13) . . ?
C37 C25 P10 104.07(12) . . ?
C32 C25 P10 106.14(13) . . ?
C4 C35 B101 110.39(12) . . ?
C4 C35 B64 110.23(12) . . ?
B101 C35 B64 62.19(11) . . ?
C4 C35 B9 60.98(10) . . ?
B101 C35 B9 62.40(10) . . ?
B64 C35 B9 113.49(12) . . ?
C4 C35 B39 60.95(10) . . ?
B101 C35 B39 112.49(13) . . ?
B64 C35 B39 61.56(11) . . ?
B9 C35 B39 112.79(12) . . ?
C4 C35 P1 114.64(10) . . ?
B101 C35 P1 129.26(11) . . ?
B64 C35 P1 118.79(11) . . ?
B9 C35 P1 123.82(11) . . ?
B39 C35 P1 109.03(10) . . ?
C89 C38 C12 120.54(17) . . ?
C48 C41 C16 119.96(17) . . ?
C7 C42 B21 110.24(14) . . ?
C7 C42 B160 109.90(13) . . ?
B21 C42 B160 62.57(11) . . ?
C7 C42 B31 60.62(10) . . ?
B21 C42 B31 62.22(11) . . ?
B160 C42 B31 113.21(13) . . ?
C7 C42 B85 60.36(10) . . ?
B21 C42 B85 113.43(14) . . ?
B160 C42 B85 62.18(11) . . ?
B31 C42 B85 112.24(13) . . ?
C7 C42 P13 118.22(11) . . ?
B21 C42 P13 115.65(12) . . ?
B160 C42 P13 126.87(12) . . ?
B31 C42 P13 109.17(11) . . ?
B85 C42 P13 126.14(12) . . ?
C3 C45 B122 110.12(14) . . ?
C3 C45 B99 110.36(13) . . ?
B122 C45 B99 62.67(12) . . ?
C3 C45 B67 60.81(11) . . ?
B122 C45 B67 113.22(14) . . ?
B99 C45 B67 62.04(11) . . ?
C3 C45 B124 60.22(11) . . ?
B122 C45 B124 62.38(13) . . ?
B99 C45 B124 113.57(14) . . ?
B67 C45 B124 112.21(14) . . ?
C3 C45 P12 117.74(11) . . ?
B122 C45 P12 126.88(13) . . ?
B99 C45 P12 116.12(13) . . ?
B67 C45 P12 109.38(11) . . ?
B124 C45 P12 125.67(12) . . ?
C139 C48 C41 120.43(18) . . ?
C34 C54 C62 111.83(16) . . ?
C34 C54 C6 108.83(16) . . ?
C62 C54 C6 107.79(15) . . ?
C34 C54 P6 117.12(12) . . ?
C62 C54 P6 106.34(13) . . ?
C6 C54 P6 104.36(12) . . ?
C89 C58 C92 119.77(17) . . ?
C128 C59 C28 108.4(2) . . ?
C128 C59 C202 111.6(2) . . ?
C28 C59 C202 107.69(19) . . ?
C128 C59 P11 118.23(16) . . ?
C28 C59 P11 102.65(13) . . ?
C202 C59 P11 107.44(19) . . ?
C96 C76 C16 120.39(17) . . ?
C58 C89 C38 120.38(18) . . ?
C115 C91 C82 109.40(19) . . ?
C115 C91 C148 111.37(18) . . ?
C82 C91 C148 107.52(16) . . ?
C115 C91 P13 117.73(13) . . ?
C82 C91 P13 103.75(12) . . ?
C148 C91 P13 106.41(15) . . ?
C58 C92 C114 120.29(18) . . ?
C139 C96 C76 119.74(19) . . ?
C92 C114 C12 120.15(17) . . ?
C96 C139 C48 120.24(17) . . ?
C7 B1 B31 59.54(11) . . ?
C7 B1 B86 105.30(14) . . ?
B31 B1 B86 107.73(16) . . ?
C7 B1 B121 105.90(15) . . ?
B31 B1 B121 59.72(12) . . ?
B86 B1 B121 60.16(14) . . ?
C7 B1 B57 58.43(11) . . ?
B31 B1 B57 107.89(14) . . ?
B86 B1 B57 60.20(13) . . ?
B121 B1 B57 108.37(16) . . ?
B90 B4 B15 108.18(16) . . ?
B90 B4 B97 108.25(16) . . ?
B15 B4 B97 60.16(12) . . ?
B90 B4 B113 60.14(13) . . ?
B15 B4 B113 60.08(12) . . ?
B97 B4 B113 108.37(15) . . ?
B90 B4 B36 60.16(14) . . ?
B15 B4 B36 107.59(15) . . ?
B97 B4 B36 59.62(13) . . ?
B113 B4 B36 107.99(17) . . ?
C4 B9 C35 58.03(9) . . ?
C4 B9 B63 105.38(13) . . ?
C35 B9 B63 105.17(13) . . ?
C4 B9 B50 58.79(10) . . ?
C35 B9 B50 105.35(13) . . ?
B63 B9 B50 60.03(11) . . ?
C4 B9 B101 104.89(13) . . ?
C35 B9 B101 58.38(10) . . ?
B63 B9 B101 59.80(11) . . ?
B50 B9 B101 107.43(13) . . ?
C3 B15 B67 59.53(11) . . ?
C3 B15 B4 105.34(14) . . ?
B67 B15 B4 107.69(16) . . ?
C3 B15 B97 58.60(11) . . ?
B67 B15 B97 107.88(14) . . ?
B4 B15 B97 59.97(13) . . ?
C3 B15 B113 106.09(15) . . ?
B67 B15 B113 59.83(12) . . ?
B4 B15 B113 60.14(13) . . ?
B97 B15 B113 108.26(16) . . ?
C23 B18 C5 58.37(9) . . ?
C23 B18 B33 105.26(14) . . ?
C5 B18 B33 105.45(13) . . ?
C23 B18 B47 58.55(11) . . ?
C5 B18 B47 105.44(13) . . ?
B33 B18 B47 59.85(11) . . ?
C23 B18 B52 105.59(13) . . ?
C5 B18 B52 58.83(10) . . ?
B33 B18 B52 59.91(11) . . ?
B47 B18 B52 107.62(13) . . ?
C42 B21 B121 105.89(16) . . ?
C42 B21 B40 105.66(16) . . ?
B121 B21 B40 60.51(13) . . ?
C42 B21 B31 59.29(11) . . ?
B121 B21 B31 59.61(12) . . ?
B40 B21 B31 107.88(17) . . ?
C42 B21 B160 58.79(11) . . ?
B121 B21 B160 108.38(16) . . ?
B40 B21 B160 60.00(12) . . ?
B31 B21 B160 107.78(15) . . ?
B108 B24 B52 108.23(14) . . ?
B108 B24 B83 60.17(12) . . ?
B52 B24 B83 108.01(14) . . ?
B108 B24 B33 60.39(12) . . ?
B52 B24 B33 59.82(11) . . ?
B83 B24 B33 108.34(14) . . ?
B108 B24 B77 108.02(14) . . ?
B52 B24 B77 59.96(11) . . ?
B83 B24 B77 59.85(11) . . ?
B33 B24 B77 107.83(13) . . ?
B39 B26 B66 107.94(14) . . ?
B39 B26 B64 59.96(11) . . ?
B66 B26 B64 59.89(11) . . ?
B39 B26 B43 107.87(14) . . ?
B66 B26 B43 59.98(12) . . ?
B64 B26 B43 107.77(15) . . ?
B39 B26 B56 59.98(11) . . ?
B66 B26 B56 107.62(15) . . ?
B64 B26 B56 107.66(13) . . ?
B43 B26 B56 59.71(12) . . ?
C5 B29 C23 57.96(9) . . ?
C5 B29 B83 105.37(14) . . ?
C23 B29 B83 105.23(14) . . ?
C5 B29 B77 58.57(10) . . ?
C23 B29 B77 105.17(13) . . ?
B83 B29 B77 60.21(11) . . ?
C5 B29 B93 105.26(14) . . ?
C23 B29 B93 58.42(10) . . ?
B83 B29 B93 60.33(11) . . ?
B77 B29 B93 108.20(14) . . ?
C42 B31 C7 58.93(10) . . ?
C42 B31 B121 105.64(14) . . ?
C7 B31 B121 105.87(14) . . ?
C42 B31 B1 106.31(14) . . ?
C7 B31 B1 58.79(11) . . ?
B121 B31 B1 60.43(13) . . ?
C42 B31 B21 58.49(11) . . ?
C7 B31 B21 105.93(14) . . ?
B121 B31 B21 60.08(12) . . ?
B1 B31 B21 108.42(15) . . ?
B47 B33 B18 60.24(11) . . ?
B47 B33 B52 108.18(13) . . ?
B18 B33 B52 60.24(10) . . ?
B47 B33 B24 107.60(15) . . ?
B18 B33 B24 108.04(13) . . ?
B52 B33 B24 59.90(11) . . ?
B47 B33 B108 59.90(12) . . ?
B18 B33 B108 108.03(14) . . ?
B52 B33 B108 107.58(15) . . ?
B24 B33 B108 59.50(12) . . ?
B124 B36 B122 60.68(13) . . ?
B124 B36 B97 60.47(13) . . ?
B122 B36 B97 108.89(15) . . ?
B124 B36 B90 108.63(16) . . ?
B122 B36 B90 60.19(14) . . ?
B97 B36 B90 107.85(16) . . ?
B124 B36 B4 108.22(15) . . ?
B122 B36 B4 107.90(17) . . ?
B97 B36 B4 59.84(13) . . ?
B90 B36 B4 59.45(14) . . ?
C4 B39 C35 57.68(9) . . ?
C4 B39 B26 105.83(13) . . ?
C35 B39 B26 105.71(14) . . ?
C4 B39 B64 105.19(13) . . ?
C35 B39 B64 58.53(10) . . ?
B26 B39 B64 60.58(11) . . ?
C4 B39 B56 58.68(10) . . ?
C35 B39 B56 105.31(13) . . ?
B26 B39 B56 60.69(11) . . ?
B64 B39 B56 108.70(14) . . ?
B21 B40 B160 60.12(12) . . ?
B21 B40 B86 107.62(16) . . ?
B160 B40 B86 107.87(17) . . ?
B21 B40 B157 107.47(15) . . ?
B160 B40 B157 59.40(13) . . ?
B86 B40 B157 60.37(14) . . ?
B21 B40 B121 59.67(13) . . ?
B160 B40 B121 107.81(15) . . ?
B86 B40 B121 59.88(14) . . ?
B157 B40 B121 107.90(17) . . ?
B50 B43 B56 60.10(11) . . ?
B50 B43 B66 107.74(14) . . ?
B56 B43 B66 107.90(14) . . ?
B50 B43 B26 108.15(14) . . ?
B56 B43 B26 60.16(12) . . ?
B66 B43 B26 59.89(12) . . ?
B50 B43 B63 59.69(11) . . ?
B56 B43 B63 107.81(14) . . ?
B66 B43 B63 59.96(12) . . ?
B26 B43 B63 107.92(14) . . ?
C23 B47 B33 105.78(13) . . ?
C23 B47 B93 58.97(11) . . ?
B33 B47 B93 108.57(14) . . ?
C23 B47 B108 105.57(14) . . ?
B33 B47 B108 60.48(12) . . ?
B93 B47 B108 60.04(12) . . ?
C23 B47 B18 59.17(10) . . ?
B33 B47 B18 59.92(11) . . ?
B93 B47 B18 108.23(14) . . ?
B108 B47 B18 108.24(14) . . ?
C4 B50 B43 105.38(13) . . ?
C4 B50 B63 105.47(13) . . ?
B43 B50 B63 60.77(12) . . ?
C4 B50 B56 58.77(10) . . ?
B43 B50 B56 60.00(12) . . ?
B63 B50 B56 108.58(14) . . ?
C4 B50 B9 59.11(10) . . ?
B43 B50 B9 108.52(14) . . ?
B63 B50 B9 59.83(11) . . ?
B56 B50 B9 108.19(13) . . ?
C5 B52 B33 105.60(13) . . ?
C5 B52 B24 105.52(14) . . ?
B33 B52 B24 60.28(11) . . ?
C5 B52 B77 58.73(10) . . ?
B33 B52 B77 108.43(14) . . ?
B24 B52 B77 60.25(11) . . ?
C5 B52 B18 59.09(10) . . ?
B33 B52 B18 59.85(11) . . ?
B24 B52 B18 108.04(14) . . ?
B77 B52 B18 107.94(13) . . ?
C4 B56 B39 59.57(10) . . ?
C4 B56 B43 105.48(14) . . ?
B39 B56 B43 107.70(14) . . ?
C4 B56 B50 58.98(10) . . ?
B39 B56 B50 108.28(14) . . ?
B43 B56 B50 59.90(12) . . ?
C4 B56 B26 105.47(14) . . ?
B39 B56 B26 59.34(11) . . ?
B43 B56 B26 60.13(12) . . ?
B50 B56 B26 107.98(15) . . ?
C7 B57 B157 105.30(15) . . ?
C7 B57 B1 58.85(11) . . ?
B157 B57 B1 107.89(17) . . ?
C7 B57 B86 105.20(15) . . ?
B157 B57 B86 60.38(13) . . ?
B1 B57 B86 59.66(12) . . ?
C7 B57 B85 59.09(10) . . ?
B157 B57 B85 59.49(12) . . ?
B1 B57 B85 107.72(15) . . ?
B86 B57 B85 107.72(17) . . ?
B101 B63 B9 60.34(10) . . ?
B101 B63 B50 107.94(13) . . ?
B9 B63 B50 60.14(11) . . ?
B101 B63 B66 59.76(11) . . ?
B9 B63 B66 108.04(13) . . ?
B50 B63 B66 107.32(15) . . ?
B101 B63 B43 107.41(14) . . ?
B9 B63 B43 107.78(14) . . ?
B50 B63 B43 59.54(11) . . ?
B66 B63 B43 59.59(12) . . ?
C35 B64 B39 59.91(10) . . ?
C35 B64 B101 58.81(10) . . ?
B39 B64 B101 108.41(13) . . ?
C35 B64 B66 105.46(13) . . ?
B39 B64 B66 107.65(14) . . ?
B101 B64 B66 60.00(11) . . ?
C35 B64 B26 105.91(13) . . ?
B39 B64 B26 59.46(11) . . ?
B101 B64 B26 108.16(14) . . ?
B66 B64 B26 60.04(12) . . ?
B101 B66 B64 59.84(11) . . ?
B101 B66 B26 108.06(13) . . ?
B64 B66 B26 60.07(11) . . ?
B101 B66 B43 108.03(14) . . ?
B64 B66 B43 108.04(14) . . ?
B26 B66 B43 60.13(12) . . ?
B101 B66 B63 59.69(11) . . ?
B64 B66 B63 107.79(13) . . ?
B26 B66 B63 108.50(14) . . ?
B43 B66 B63 60.44(12) . . ?
C45 B67 C3 58.93(10) . . ?
C45 B67 B113 105.74(13) . . ?
C3 B67 B113 105.81(14) . . ?
C45 B67 B15 106.18(14) . . ?
C3 B67 B15 58.69(11) . . ?
B113 B67 B15 60.30(12) . . ?
C45 B67 B99 58.80(11) . . ?
C3 B67 B99 106.29(14) . . ?
B113 B67 B99 60.14(12) . . ?
B15 B67 B99 108.49(15) . . ?
C5 B77 B29 59.56(10) . . ?
C5 B77 B83 105.75(13) . . ?
B29 B77 B83 59.72(11) . . ?
C5 B77 B52 59.04(10) . . ?
B29 B77 B52 108.38(13) . . ?
B83 B77 B52 107.98(14) . . ?
C5 B77 B24 105.39(13) . . ?
B29 B77 B24 107.77(14) . . ?
B83 B77 B24 59.98(12) . . ?
B52 B77 B24 59.79(11) . . ?
B29 B83 B77 60.07(11) . . ?
B29 B83 B24 108.21(14) . . ?
B77 B83 B24 60.18(11) . . ?
B29 B83 B108 108.11(14) . . ?
B77 B83 B108 107.87(15) . . ?
B24 B83 B108 59.66(12) . . ?
B29 B83 B93 60.17(11) . . ?
B77 B83 B93 107.97(14) . . ?
B24 B83 B93 107.61(15) . . ?
B108 B83 B93 59.83(12) . . ?
C7 B85 C42 59.02(10) . . ?
C7 B85 B157 105.17(14) . . ?
C42 B85 B157 105.04(15) . . ?
C7 B85 B160 105.97(14) . . ?
C42 B85 B160 58.56(11) . . ?
B157 B85 B160 59.73(12) . . ?
C7 B85 B57 58.28(10) . . ?
C42 B85 B57 105.71(14) . . ?
B157 B85 B57 60.14(12) . . ?
B160 B85 B57 107.93(15) . . ?
B1 B86 B40 108.36(16) . . ?
B1 B86 B121 60.00(13) . . ?
B40 B86 B121 60.33(14) . . ?
B1 B86 B57 60.15(12) . . ?
B40 B86 B57 108.20(16) . . ?
B121 B86 B57 108.20(15) . . ?
B1 B86 B157 107.74(15) . . ?
B40 B86 B157 60.03(14) . . ?
B121 B86 B157 107.99(17) . . ?
B57 B86 B157 59.70(13) . . ?
B4 B90 B99 108.07(16) . . ?
B4 B90 B113 60.19(13) . . ?
B99 B90 B113 59.88(12) . . ?
B4 B90 B122 108.07(18) . . ?
B99 B90 B122 60.09(12) . . ?
B113 B90 B122 108.05(15) . . ?
B4 B90 B36 60.40(14) . . ?
B99 B90 B36 107.61(15) . . ?
B113 B90 B36 108.21(17) . . ?
B122 B90 B36 59.45(14) . . ?
C23 B93 B47 58.71(10) . . ?
C23 B93 B108 105.34(14) . . ?
B47 B93 B108 59.99(12) . . ?
C23 B93 B29 59.60(10) . . ?
B47 B93 B29 108.12(14) . . ?
B108 B93 B29 107.70(14) . . ?
C23 B93 B83 105.50(13) . . ?
B47 B93 B83 107.88(15) . . ?
B108 B93 B83 59.98(12) . . ?
B29 B93 B83 59.50(11) . . ?
C3 B97 B36 105.27(16) . . ?
C3 B97 B4 105.50(16) . . ?
B36 B97 B4 60.54(14) . . ?
C3 B97 B124 59.06(11) . . ?
B36 B97 B124 59.42(13) . . ?
B4 B97 B124 107.94(18) . . ?
C3 B97 B15 58.91(11) . . ?
B36 B97 B15 108.08(17) . . ?
B4 B97 B15 59.87(12) . . ?
B124 B97 B15 107.80(15) . . ?
C45 B99 B67 59.16(11) . . ?
C45 B99 B113 105.82(16) . . ?
B67 B99 B113 59.87(12) . . ?
C45 B99 B90 105.19(16) . . ?
B67 B99 B90 107.57(17) . . ?
B113 B99 B90 60.10(12) . . ?
C45 B99 B122 58.48(11) . . ?
B67 B99 B122 107.49(16) . . ?
B113 B99 B122 108.18(17) . . ?
B90 B99 B122 60.03(13) . . ?
C35 B101 B64 58.99(10) . . ?
C35 B101 B63 105.88(13) . . ?
B64 B101 B63 108.74(14) . . ?
C35 B101 B66 105.74(14) . . ?
B64 B101 B66 60.17(11) . . ?
B63 B101 B66 60.55(11) . . ?
C35 B101 B9 59.22(10) . . ?
B64 B101 B9 108.29(13) . . ?
B63 B101 B9 59.86(11) . . ?
B66 B101 B9 108.28(14) . . ?
B24 B108 B47 107.88(14) . . ?
B24 B108 B93 108.30(14) . . ?
B47 B108 B93 59.97(12) . . ?
B24 B108 B83 60.17(12) . . ?
B47 B108 B83 108.03(14) . . ?
B93 B108 B83 60.20(12) . . ?
B24 B108 B33 60.12(12) . . ?
B47 B108 B33 59.62(12) . . ?
B93 B108 B33 107.83(14) . . ?
B83 B108 B33 108.12(14) . . ?
B67 B113 B99 59.98(11) . . ?
B67 B113 B15 59.87(12) . . ?
B99 B113 B15 108.01(15) . . ?
B67 B113 B90 107.59(15) . . ?
B99 B113 B90 60.02(12) . . ?
B15 B113 B90 107.57(16) . . ?
B67 B113 B4 107.43(16) . . ?
B99 B113 B4 107.77(15) . . ?
B15 B113 B4 59.78(13) . . ?
B90 B113 B4 59.67(14) . . ?
B31 B121 B21 60.32(12) . . ?
B31 B121 B1 59.85(12) . . ?
B21 B121 B1 108.14(15) . . ?
B31 B121 B86 107.57(16) . . ?
B21 B121 B86 107.68(16) . . ?
B1 B121 B86 59.84(14) . . ?
B31 B121 B40 107.90(15) . . ?
B21 B121 B40 59.82(13) . . ?
B1 B121 B40 107.80(17) . . ?
B86 B121 B40 59.79(14) . . ?
C45 B122 B36 105.51(16) . . ?
C45 B122 B90 105.37(15) . . ?
B36 B122 B90 60.36(14) . . ?
C45 B122 B124 59.38(12) . . ?
B36 B122 B124 59.44(14) . . ?
B90 B122 B124 107.78(17) . . ?
C45 B122 B99 58.86(11) . . ?
B36 B122 B99 108.16(16) . . ?
B90 B122 B99 59.88(13) . . ?
B124 B122 B99 108.05(15) . . ?
C3 B124 C45 59.02(10) . . ?
C3 B124 B36 105.41(15) . . ?
C45 B124 B36 104.97(16) . . ?
C3 B124 B97 58.56(11) . . ?
C45 B124 B97 105.80(14) . . ?
B36 B124 B97 60.10(13) . . ?
C3 B124 B122 105.86(15) . . ?
C45 B124 B122 58.24(12) . . ?
B36 B124 B122 59.88(14) . . ?
B97 B124 B122 107.96(16) . . ?
B160 B157 B85 60.42(12) . . ?
B160 B157 B57 108.67(14) . . ?
B85 B157 B57 60.37(12) . . ?
B160 B157 B40 60.08(13) . . ?
B85 B157 B40 108.37(15) . . ?
B57 B157 B40 108.03(15) . . ?
B160 B157 B86 107.79(16) . . ?
B85 B157 B86 108.05(15) . . ?
B57 B157 B86 59.92(13) . . ?
B40 B157 B86 59.60(14) . . ?
C42 B160 B157 105.69(15) . . ?
C42 B160 B40 105.43(14) . . ?
B157 B160 B40 60.52(14) . . ?
C42 B160 B85 59.27(11) . . ?
B157 B160 B85 59.86(12) . . ?
B40 B160 B85 108.28(16) . . ?
C42 B160 B21 58.63(11) . . ?
B157 B160 B21 108.16(16) . . ?
B40 B160 B21 59.87(12) . . ?
B85 B160 B21 107.87(14) . . ?
C14 P1 C35 106.99(7) . . ?
C14 P1 P5 101.81(6) . . ?
C35 P1 P5 94.79(5) . . ?
P6 P2 P3 94.21(2) . . ?
P6 P2 P8 90.29(2) . . ?
P3 P2 P8 107.33(2) . . ?
C5 P3 C1 107.35(7) . . ?
C5 P3 P2 95.49(5) . . ?
C1 P3 P2 101.48(6) . . ?
C12 P4 P7 101.72(6) . . ?
C12 P4 P5 108.37(5) . . ?
P7 P4 P5 99.07(2) . . ?
P10 P5 P1 92.25(2) . . ?
P10 P5 P4 91.69(2) . . ?
P1 P5 P4 105.76(2) . . ?
C23 P6 C54 107.39(7) . . ?
C23 P6 P2 96.16(5) . . ?
C54 P6 P2 102.06(6) . . ?
P14 P7 P13 102.86(2) . . ?
P14 P7 P4 92.49(2) . . ?
P13 P7 P4 91.91(2) . . ?
C16 P8 P2 107.50(5) . . ?
C16 P8 P9 104.86(6) . . ?
P2 P8 P9 99.26(2) . . ?
P12 P9 P11 102.60(2) . . ?
P12 P9 P8 90.32(2) . . ?
P11 P9 P8 93.80(2) . . ?
C4 P10 C25 107.53(7) . . ?
C4 P10 P5 95.64(5) . . ?
C25 P10 P5 103.58(6) . . ?
C3 P11 C59 111.78(9) . . ?
C3 P11 P9 99.95(6) . . ?
C59 P11 P9 101.43(7) . . ?
C45 P12 C17 109.94(8) . . ?
C45 P12 P9 100.56(6) . . ?
C17 P12 P9 106.38(6) . . ?
C42 P13 C91 110.03(8) . . ?
C42 P13 P7 99.51(5) . . ?
C91 P13 P7 103.75(7) . . ?
C7 P14 C22 110.88(8) . . ?
C7 P14 P7 99.84(5) . . ?
C22 P14 P7 104.54(6) . . ?
C321 C300 C305 118.4(5) . . ?
C305 C305 C300 114.0(6) 2_775 . ?
C304 C301 C302 112.0(5) . . ?
C301 C304 C304 117.6(7) . 2_775 ?

_refine_diff_density_max         0.855
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.055



