# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1431111'
_audit_update_record             
;
2015-10-13 deposited with the CCDC.
2015-12-13 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         'C53 H70 O2 P S2, Br'
_chemical_formula_sum            'C53 H70 Br O2 P S2'
_chemical_formula_weight         914.09
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   9.5341(3)
_cell_length_b                   14.4282(4)
_cell_length_c                   18.4781(4)
_cell_angle_alpha                85.0625(17)
_cell_angle_beta                 77.5714(16)
_cell_angle_gamma                80.3446(13)
_cell_volume                     2443.82(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.998
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9420
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_process_details   'Sheldrick, G. M., SADABS 1997'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20775
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.446
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11196
_reflns_number_gt                8263
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+6.0290P] 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         11196
_refine_ls_number_parameters     552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.1309
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_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
Br1 Br 0.54048(4) 1.04706(3) 0.14976(2) 0.03703(11) Uani 1 1 d . . . . .
P1 P 0.35863(10) 0.80213(6) 0.07897(5) 0.0261(2) Uani 1 1 d . . . . .
S1 S 0.31320(11) 0.52372(7) 0.05251(6) 0.0379(2) Uani 1 1 d . . . . .
S2 S 0.40272(11) 0.57125(7) 0.23168(6) 0.0392(2) Uani 1 1 d . . . . .
O2 O 0.9348(3) 0.64168(18) 0.09806(14) 0.0345(6) Uani 1 1 d . . . . .
O1 O 0.8561(3) 0.64933(18) -0.14348(14) 0.0379(6) Uani 1 1 d . . . . .
C24 C 0.6475(4) 0.7847(2) 0.01465(19) 0.0259(7) Uani 1 1 d . . . . .
C7 C 0.3368(4) 0.7007(2) 0.0355(2) 0.0299(8) Uani 1 1 d . . . . .
C8 C 0.3425(4) 0.6247(2) 0.0855(2) 0.0317(8) Uani 1 1 d . . . . .
C23 C 0.5130(4) 0.8569(2) 0.03440(19) 0.0265(7) Uani 1 1 d . . . . .
H23A H 0.4928 0.8920 -0.0103 0.032 Uiso 1 1 calc R U . . .
H23B H 0.5300 0.9008 0.0673 0.032 Uiso 1 1 calc R U . . .
C10 C 0.3862(4) 0.7356(2) 0.1633(2) 0.0286(8) Uani 1 1 d . . . . .
C29 C 0.7276(4) 0.7492(2) 0.0683(2) 0.0285(8) Uani 1 1 d . . . . .
H29 H 0.6996 0.7699 0.1163 0.034 Uiso 1 1 calc R U . . .
C25 C 0.6875(4) 0.7549(2) -0.05705(19) 0.0273(7) Uani 1 1 d . . . . .
H25 H 0.6332 0.7797 -0.0924 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3100(4) 0.6790(2) -0.0336(2) 0.0299(8) Uani 1 1 d . . . . .
C1 C 0.2962(4) 0.5827(3) -0.0322(2) 0.0334(8) Uani 1 1 d . . . . .
C11 C 0.4271(4) 0.7502(3) 0.2306(2) 0.0321(8) Uani 1 1 d . . . . .
C26 C 0.8101(4) 0.6873(2) -0.0756(2) 0.0308(8) Uani 1 1 d . . . . .
C17 C 0.1983(4) 0.8875(2) 0.08808(19) 0.0285(8) Uani 1 1 d . . . . .
C5 C 0.3005(4) 0.7356(3) -0.0986(2) 0.0353(9) Uani 1 1 d . . . . .
H5 H 0.3115 0.7987 -0.1009 0.042 Uiso 1 1 calc R U . . .
C28 C 0.8502(4) 0.6821(2) 0.0489(2) 0.0285(8) Uani 1 1 d . . . . .
C27 C 0.8912(4) 0.6514(3) -0.0225(2) 0.0318(8) Uani 1 1 d . . . . .
H27 H 0.9734 0.6065 -0.0351 0.038 Uiso 1 1 calc R U . . .
C22 C 0.2071(4) 0.9815(3) 0.0947(2) 0.0368(9) Uani 1 1 d . . . . .
H22 H 0.2955 0.9998 0.0959 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3706(4) 0.6441(3) 0.1566(2) 0.0317(8) Uani 1 1 d . . . . .
C18 C 0.0656(4) 0.8600(3) 0.0873(2) 0.0355(9) Uani 1 1 d . . . . .
H18 H 0.0599 0.7972 0.0825 0.043 Uiso 1 1 calc R U . . .
C16 C 0.4409(4) 0.6650(3) 0.2741(2) 0.0356(9) Uani 1 1 d . . . . .
C15 C 0.4842(4) 0.6606(3) 0.3421(2) 0.0433(10) Uani 1 1 d . . . . .
H15 H 0.4908 0.6047 0.3711 0.052 Uiso 1 1 calc R U . . .
C19 C -0.0577(4) 0.9271(3) 0.0936(2) 0.0413(10) Uani 1 1 d . . . . .
H19 H -0.1471 0.9090 0.0940 0.050 Uiso 1 1 calc R U . . .
C44 C 0.8848(4) 0.5613(3) 0.2987(2) 0.0409(10) Uani 1 1 d . . . . .
H44A H 0.8789 0.6183 0.3241 0.049 Uiso 1 1 calc R U . . .
H44B H 0.7864 0.5503 0.3006 0.049 Uiso 1 1 calc R U . . .
C42 C 0.8709(4) 0.6473(3) 0.1753(2) 0.0368(9) Uani 1 1 d . . . . .
H42A H 0.7716 0.6347 0.1845 0.044 Uiso 1 1 calc R U . . .
H42B H 0.8695 0.7099 0.1911 0.044 Uiso 1 1 calc R U . . .
C30 C 0.7745(4) 0.6814(3) -0.1999(2) 0.0368(9) Uani 1 1 d . . . . .
H30A H 0.6720 0.6935 -0.1772 0.044 Uiso 1 1 calc R U . . .
H30B H 0.7882 0.6323 -0.2345 0.044 Uiso 1 1 calc R U . . .
C4 C 0.2747(5) 0.6962(3) -0.1585(2) 0.0453(10) Uani 1 1 d . . . . .
H4 H 0.2663 0.7334 -0.2015 0.054 Uiso 1 1 calc R U . . .
C12 C 0.4594(4) 0.8315(3) 0.2562(2) 0.0385(9) Uani 1 1 d . . . . .
H12 H 0.4501 0.8886 0.2288 0.046 Uiso 1 1 calc R U . . .
C34 C 0.7071(5) 0.9272(3) -0.4080(2) 0.0465(10) Uani 1 1 d . . . . .
H34A H 0.7162 0.8785 -0.4425 0.056 Uiso 1 1 calc R U . . .
H34B H 0.6048 0.9431 -0.3857 0.056 Uiso 1 1 calc R U . . .
C31 C 0.8193(4) 0.7698(3) -0.2417(2) 0.0391(9) Uani 1 1 d . . . . .
H31A H 0.9230 0.7587 -0.2619 0.047 Uiso 1 1 calc R U . . .
H31B H 0.8007 0.8198 -0.2074 0.047 Uiso 1 1 calc R U . . .
C3 C 0.2610(5) 0.6010(3) -0.1559(2) 0.0459(11) Uani 1 1 d . . . . .
H3 H 0.2443 0.5758 -0.1974 0.055 Uiso 1 1 calc R U . . .
C46 C 0.8929(4) 0.4610(3) 0.4197(2) 0.0426(10) Uani 1 1 d . . . . .
H46A H 0.8944 0.5146 0.4477 0.051 Uiso 1 1 calc R U . . .
H46B H 0.7921 0.4542 0.4232 0.051 Uiso 1 1 calc R U . . .
C2 C 0.2718(4) 0.5443(3) -0.0938(2) 0.0420(10) Uani 1 1 d . . . . .
H2 H 0.2628 0.4810 -0.0927 0.050 Uiso 1 1 calc R U . . .
C21 C 0.0823(4) 1.0478(3) 0.0995(2) 0.0436(10) Uani 1 1 d . . . . .
H21 H 0.0873 1.1110 0.1028 0.052 Uiso 1 1 calc R U . . .
C45 C 0.9630(4) 0.4798(3) 0.3386(2) 0.0417(10) Uani 1 1 d . . . . .
H45A H 1.0613 0.4914 0.3362 0.050 Uiso 1 1 calc R U . . .
H45B H 0.9699 0.4234 0.3122 0.050 Uiso 1 1 calc R U . . .
C32 C 0.7396(5) 0.8016(3) -0.3043(2) 0.0418(10) Uani 1 1 d . . . . .
H32A H 0.6362 0.8151 -0.2839 0.050 Uiso 1 1 calc R U . . .
H32B H 0.7554 0.7509 -0.3377 0.050 Uiso 1 1 calc R U . . .
C43 C 0.9603(4) 0.5754(3) 0.2177(2) 0.0393(9) Uani 1 1 d . . . . .
H43A H 1.0531 0.5956 0.2159 0.047 Uiso 1 1 calc R U . . .
H43B H 0.9790 0.5158 0.1941 0.047 Uiso 1 1 calc R U . . .
C20 C -0.0492(4) 1.0200(3) 0.0994(2) 0.0420(10) Uani 1 1 d . . . . .
H20 H -0.1327 1.0646 0.1032 0.050 Uiso 1 1 calc R U . . .
C13 C 0.5048(5) 0.8254(3) 0.3224(2) 0.0473(11) Uani 1 1 d . . . . .
H13 H 0.5282 0.8787 0.3392 0.057 Uiso 1 1 calc R U . . .
C36 C 0.6656(5) 1.0624(3) -0.5034(2) 0.0497(11) Uani 1 1 d . . . . .
H36A H 0.6668 1.0196 -0.5413 0.060 Uiso 1 1 calc R U . . .
H36B H 0.5662 1.0767 -0.4762 0.060 Uiso 1 1 calc R U . . .
C33 C 0.7898(5) 0.8886(3) -0.3476(2) 0.0459(10) Uani 1 1 d . . . . .
H33A H 0.7802 0.9374 -0.3131 0.055 Uiso 1 1 calc R U . . .
H33B H 0.8920 0.8734 -0.3700 0.055 Uiso 1 1 calc R U . . .
C47 C 0.9705(5) 0.3727(3) 0.4539(2) 0.0454(10) Uani 1 1 d . . . . .
H47A H 0.9710 0.3201 0.4245 0.055 Uiso 1 1 calc R U . . .
H47B H 1.0708 0.3806 0.4504 0.055 Uiso 1 1 calc R U . . .
C48 C 0.9061(4) 0.3479(3) 0.5339(2) 0.0430(10) Uani 1 1 d . . . . .
H48A H 0.8076 0.3360 0.5375 0.052 Uiso 1 1 calc R U . . .
H48B H 0.9014 0.4012 0.5635 0.052 Uiso 1 1 calc R U . . .
C35 C 0.7602(5) 1.0135(3) -0.4503(2) 0.0481(11) Uani 1 1 d . . . . .
H35A H 0.8580 0.9951 -0.4784 0.058 Uiso 1 1 calc R U . . .
H35B H 0.7653 1.0581 -0.4150 0.058 Uiso 1 1 calc R U . . .
C14 C 0.5165(5) 0.7408(3) 0.3649(2) 0.0499(11) Uani 1 1 d . . . . .
H14 H 0.5469 0.7389 0.4096 0.060 Uiso 1 1 calc R U . . .
C40 C 0.5302(5) 1.3683(3) -0.6437(3) 0.0566(12) Uani 1 1 d . . . . .
H40A H 0.4980 1.3351 -0.6791 0.068 Uiso 1 1 calc R U . . .
H40B H 0.5745 1.4203 -0.6707 0.068 Uiso 1 1 calc R U . . .
C39 C 0.6433(6) 1.3028(4) -0.6120(3) 0.0648(14) Uani 1 1 d . . . . .
H39A H 0.7310 1.2929 -0.6502 0.078 Uiso 1 1 calc R U . A 1
H39B H 0.6661 1.3332 -0.5721 0.078 Uiso 1 1 calc R U . A 1
C37 C 0.7141(6) 1.1521(3) -0.5404(3) 0.0598(13) Uani 1 1 d . . . . .
H37A H 0.8063 1.1365 -0.5745 0.072 Uiso 1 1 calc R U . B 1
H37B H 0.7297 1.1901 -0.5029 0.072 Uiso 1 1 calc R U . B 1
C49 C 0.9939(5) 0.2619(3) 0.5654(3) 0.0546(12) Uani 1 1 d . . . . .
H49A H 1.0053 0.2104 0.5332 0.066 Uiso 1 1 calc R U . . .
H49B H 1.0901 0.2759 0.5650 0.066 Uiso 1 1 calc R U . . .
C38 C 0.6042(6) 1.2109(4) -0.5834(3) 0.0621(14) Uani 1 1 d . . . C 1
H38A H 0.5972 1.1758 -0.6246 0.075 Uiso 1 1 calc R U . C 1
H38B H 0.5091 1.2202 -0.5508 0.075 Uiso 1 1 calc R U . C 1
C41 C 0.3989(6) 1.4077(4) -0.5874(3) 0.0731(16) Uani 1 1 d . . . . .
H41A H 0.3356 1.4524 -0.6119 0.110 Uiso 1 1 calc R U . . .
H41B H 0.4295 1.4384 -0.5507 0.110 Uiso 1 1 calc R U . . .
H41C H 0.3481 1.3575 -0.5639 0.110 Uiso 1 1 calc R U . . .
C50 C 0.9276(6) 0.2301(4) 0.6431(3) 0.0719(16) Uani 1 1 d . . . . .
H50C H 0.8232 0.2365 0.6478 0.086 Uiso 1 1 calc R U . D 2
H50D H 0.9458 0.2718 0.6774 0.086 Uiso 1 1 calc R U . D 2
H50A H 0.8510 0.1950 0.6401 0.086 Uiso 1 1 calc R U . E 1
H50B H 0.8819 0.2859 0.6700 0.086 Uiso 1 1 calc R U . E 1
C53 C 1.1752(9) 0.0120(5) 0.7049(3) 0.116(3) Uani 1 1 d . . . . .
H53A H 1.2085 0.0487 0.7369 0.175 Uiso 0.5 1 calc R U P F 1
H53B H 1.2572 -0.0196 0.6715 0.175 Uiso 0.5 1 calc R U P F 1
H53C H 1.1217 -0.0337 0.7343 0.175 Uiso 0.5 1 calc R U P F 1
H53D H 1.0992 -0.0063 0.7440 0.175 Uiso 0.5 1 calc R U P G 2
H53E H 1.2643 0.0042 0.7226 0.175 Uiso 0.5 1 calc R U P G 2
H53F H 1.1877 -0.0266 0.6635 0.175 Uiso 0.5 1 calc R U P G 2
C51B C 0.9867(13) 0.1243(10) 0.6672(7) 0.058(3) Uani 0.5 1 d . . P H 2
H51A H 0.9234 0.1042 0.7122 0.070 Uiso 0.5 1 calc R U P H 2
H51B H 0.9867 0.0829 0.6285 0.070 Uiso 0.5 1 calc R U P H 2
C51A C 1.0289(16) 0.1686(9) 0.6904(6) 0.067(3) Uani 0.5 1 d . . P H 1
H51C H 1.1137 0.1978 0.6900 0.080 Uiso 0.5 1 calc R U P H 1
H51D H 0.9777 0.1607 0.7414 0.080 Uiso 0.5 1 calc R U P H 1
C52A C 1.070(2) 0.0813(11) 0.6574(10) 0.101(6) Uani 0.5 1 d . . P H 1
H52A H 1.1214 0.0900 0.6065 0.121 Uiso 0.5 1 calc R U P H 1
H52B H 0.9844 0.0535 0.6569 0.121 Uiso 0.5 1 calc R U P H 1
C52B C 1.1333(14) 0.1180(11) 0.6799(9) 0.085(4) Uani 0.5 1 d . . P H 2
H52C H 1.1355 0.1592 0.7183 0.102 Uiso 0.5 1 calc R U P H 2
H52D H 1.1993 0.1350 0.6348 0.102 Uiso 0.5 1 calc R U P H 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
P1 C17 1.782(4) . ?
P1 C7 1.790(4) . ?
P1 C23 1.796(3) . ?
P1 C10 1.803(4) . ?
S1 C8 1.714(4) . ?
S1 C1 1.742(4) . ?
S2 C9 1.716(4) . ?
S2 C16 1.746(4) . ?
O2 C28 1.372(4) . ?
O2 C42 1.429(4) . ?
O1 C26 1.367(4) . ?
O1 C30 1.432(5) . ?
C24 C25 1.382(5) . ?
C24 C29 1.391(5) . ?
C24 C23 1.510(4) . ?
C7 C8 1.374(5) . ?
C7 C6 1.425(5) . ?
C8 C9 1.455(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C10 C9 1.373(5) . ?
C10 C11 1.424(5) . ?
C29 C28 1.389(5) . ?
C29 H29 0.9300 . ?
C25 C26 1.392(5) . ?
C25 H25 0.9300 . ?
C6 C5 1.403(5) . ?
C6 C1 1.415(5) . ?
C1 C2 1.386(5) . ?
C11 C12 1.405(5) . ?
C11 C16 1.412(5) . ?
C26 C27 1.390(5) . ?
C17 C22 1.391(5) . ?
C17 C18 1.391(5) . ?
C5 C4 1.373(5) . ?
C5 H5 0.9300 . ?
C28 C27 1.383(5) . ?
C27 H27 0.9300 . ?
C22 C21 1.387(5) . ?
C22 H22 0.9300 . ?
C18 C19 1.382(5) . ?
C18 H18 0.9300 . ?
C16 C15 1.399(6) . ?
C15 C14 1.367(6) . ?
C15 H15 0.9300 . ?
C19 C20 1.372(6) . ?
C19 H19 0.9300 . ?
C44 C45 1.508(5) . ?
C44 C43 1.526(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C42 C43 1.506(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C30 C31 1.509(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C4 C3 1.396(6) . ?
C4 H4 0.9300 . ?
C12 C13 1.374(6) . ?
C12 H12 0.9300 . ?
C34 C35 1.514(6) . ?
C34 C33 1.517(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C31 C32 1.515(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C3 C2 1.363(6) . ?
C3 H3 0.9300 . ?
C46 C47 1.522(6) . ?
C46 C45 1.525(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C2 H2 0.9300 . ?
C21 C20 1.379(5) . ?
C21 H21 0.9300 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C32 C33 1.520(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C20 H20 0.9300 . ?
C13 C14 1.395(6) . ?
C13 H13 0.9300 . ?
C36 C37 1.505(6) . ?
C36 C35 1.524(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C47 C48 1.511(5) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.523(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C14 H14 0.9300 . ?
C40 C39 1.494(7) . ?
C40 C41 1.508(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C39 C38 1.461(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C37 C38 1.548(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C49 C50 1.505(6) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C50 C51A 1.558(14) . ?
C50 C51B 1.597(14) . ?
C50 H50C 0.9700 . ?
C50 H50D 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C53 C52B 1.570(15) . ?
C53 C52A 1.633(16) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53 H53D 0.9600 . ?
C53 H53E 0.9600 . ?
C53 H53F 0.9600 . ?
C51B C52B 1.453(16) . ?
C51B H51A 0.9700 . ?
C51B H51B 0.9700 . ?
C51A C52A 1.407(18) . ?
C51A H51C 0.9700 . ?
C51A H51D 0.9700 . ?
C52A H52A 0.9700 . ?
C52A H52B 0.9700 . ?
C52B H52C 0.9700 . ?
C52B H52D 0.9700 . ?

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
C17 P1 C7 110.88(17) . . ?
C17 P1 C23 109.44(16) . . ?
C7 P1 C23 114.97(16) . . ?
C17 P1 C10 115.29(16) . . ?
C7 P1 C10 93.18(17) . . ?
C23 P1 C10 112.43(17) . . ?
C8 S1 C1 90.51(18) . . ?
C9 S2 C16 90.63(18) . . ?
C28 O2 C42 117.0(3) . . ?
C26 O1 C30 118.3(3) . . ?
C25 C24 C29 121.5(3) . . ?
C25 C24 C23 118.5(3) . . ?
C29 C24 C23 120.0(3) . . ?
C8 C7 C6 113.4(3) . . ?
C8 C7 P1 108.6(3) . . ?
C6 C7 P1 138.0(3) . . ?
C7 C8 C9 114.9(3) . . ?
C7 C8 S1 113.5(3) . . ?
C9 C8 S1 131.6(3) . . ?
C24 C23 P1 111.3(2) . . ?
C24 C23 H23A 109.4 . . ?
P1 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
P1 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C9 C10 C11 113.3(3) . . ?
C9 C10 P1 108.3(3) . . ?
C11 C10 P1 138.2(3) . . ?
C28 C29 C24 118.8(3) . . ?
C28 C29 H29 120.6 . . ?
C24 C29 H29 120.6 . . ?
C24 C25 C26 119.0(3) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C7 130.7(3) . . ?
C1 C6 C7 110.0(3) . . ?
C2 C1 C6 120.7(4) . . ?
C2 C1 S1 126.6(3) . . ?
C6 C1 S1 112.7(3) . . ?
C12 C11 C16 119.0(4) . . ?
C12 C11 C10 130.5(3) . . ?
C16 C11 C10 110.5(3) . . ?
O1 C26 C27 115.7(3) . . ?
O1 C26 C25 124.3(3) . . ?
C27 C26 C25 120.0(3) . . ?
C22 C17 C18 120.4(3) . . ?
C22 C17 P1 119.7(3) . . ?
C18 C17 P1 119.9(3) . . ?
C4 C5 C6 118.8(4) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
O2 C28 C27 116.4(3) . . ?
O2 C28 C29 123.2(3) . . ?
C27 C28 C29 120.3(3) . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C21 C22 C17 119.2(4) . . ?
C21 C22 H22 120.4 . . ?
C17 C22 H22 120.4 . . ?
C10 C9 C8 114.8(3) . . ?
C10 C9 S2 113.3(3) . . ?
C8 C9 S2 131.6(3) . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C15 C16 C11 121.3(4) . . ?
C15 C16 S2 126.4(3) . . ?
C11 C16 S2 112.3(3) . . ?
C14 C15 C16 118.2(4) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C45 C44 C43 112.6(3) . . ?
C45 C44 H44A 109.1 . . ?
C43 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
C43 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
O2 C42 C43 108.1(3) . . ?
O2 C42 H42A 110.1 . . ?
C43 C42 H42A 110.1 . . ?
O2 C42 H42B 110.1 . . ?
C43 C42 H42B 110.1 . . ?
H42A C42 H42B 108.4 . . ?
O1 C30 C31 112.2(3) . . ?
O1 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
O1 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C13 C12 C11 118.9(4) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C35 C34 C33 113.2(4) . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.8 . . ?
C30 C31 C32 112.8(3) . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C47 C46 C45 112.2(3) . . ?
C47 C46 H46A 109.2 . . ?
C45 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
C45 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C20 C21 C22 120.2(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C44 C45 C46 115.5(3) . . ?
C44 C45 H45A 108.4 . . ?
C46 C45 H45A 108.4 . . ?
C44 C45 H45B 108.4 . . ?
C46 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
C31 C32 C33 112.2(3) . . ?
C31 C32 H32A 109.2 . . ?
C33 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C42 C43 C44 112.3(3) . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
C44 C43 H43B 109.1 . . ?
H43A C43 H43B 107.9 . . ?
C19 C20 C21 120.5(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C12 C13 C14 121.2(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C37 C36 C35 113.4(4) . . ?
C37 C36 H36A 108.9 . . ?
C35 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C34 C33 C32 114.5(4) . . ?
C34 C33 H33A 108.6 . . ?
C32 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C32 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C48 C47 C46 115.6(3) . . ?
C48 C47 H47A 108.4 . . ?
C46 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
C46 C47 H47B 108.4 . . ?
H47A C47 H47B 107.4 . . ?
C47 C48 C49 112.6(4) . . ?
C47 C48 H48A 109.1 . . ?
C49 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
C49 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C34 C35 C36 114.4(4) . . ?
C34 C35 H35A 108.7 . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35B 108.7 . . ?
C36 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C15 C14 C13 121.4(4) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C39 C40 C41 114.9(4) . . ?
C39 C40 H40A 108.5 . . ?
C41 C40 H40A 108.5 . . ?
C39 C40 H40B 108.5 . . ?
C41 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C38 C39 C40 115.7(4) . . ?
C38 C39 H39A 108.4 . . ?
C40 C39 H39A 108.4 . . ?
C38 C39 H39B 108.4 . . ?
C40 C39 H39B 108.4 . . ?
H39A C39 H39B 107.4 . . ?
C36 C37 C38 113.6(4) . . ?
C36 C37 H37A 108.8 . . ?
C38 C37 H37A 108.8 . . ?
C36 C37 H37B 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C50 C49 C48 114.4(4) . . ?
C50 C49 H49A 108.7 . . ?
C48 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
C48 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
C39 C38 C37 113.5(4) . . ?
C39 C38 H38A 108.9 . . ?
C37 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C37 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C49 C50 C51A 118.1(6) . . ?
C49 C50 C51B 114.8(6) . . ?
C49 C50 H50C 108.6 . . ?
C51B C50 H50C 108.6 . . ?
C49 C50 H50D 108.6 . . ?
C51B C50 H50D 108.6 . . ?
H50C C50 H50D 107.5 . . ?
C49 C50 H50A 107.8 . . ?
C51A C50 H50A 107.8 . . ?
C49 C50 H50B 107.8 . . ?
C51A C50 H50B 107.8 . . ?
H50A C50 H50B 107.1 . . ?
C52A C53 H53A 109.5 . . ?
C52A C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52A C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52B C53 H53D 109.5 . . ?
C52B C53 H53E 109.5 . . ?
H53D C53 H53E 109.5 . . ?
C52B C53 H53F 109.5 . . ?
H53D C53 H53F 109.5 . . ?
H53E C53 H53F 109.5 . . ?
C52B C51B C50 109.9(11) . . ?
C52B C51B H51A 109.7 . . ?
C50 C51B H51A 109.7 . . ?
C52B C51B H51B 109.7 . . ?
C50 C51B H51B 109.7 . . ?
H51A C51B H51B 108.2 . . ?
C52A C51A C50 105.9(12) . . ?
C52A C51A H51C 110.6 . . ?
C50 C51A H51C 110.6 . . ?
C52A C51A H51D 110.6 . . ?
C50 C51A H51D 110.6 . . ?
H51C C51A H51D 108.7 . . ?
C51A C52A C53 108.7(12) . . ?
C51A C52A H52A 109.9 . . ?
C53 C52A H52A 109.9 . . ?
C51A C52A H52B 109.9 . . ?
C53 C52A H52B 109.9 . . ?
H52A C52A H52B 108.3 . . ?
C51B C52B C53 104.3(12) . . ?
C51B C52B H52C 110.9 . . ?
C53 C52B H52C 110.9 . . ?
C51B C52B H52D 110.9 . . ?
C53 C52B H52D 110.9 . . ?
H52C C52B H52D 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 P1 C7 C8 -115.3(3) . . . . ?
C23 P1 C7 C8 119.9(3) . . . . ?
C10 P1 C7 C8 3.3(3) . . . . ?
C17 P1 C7 C6 61.4(4) . . . . ?
C23 P1 C7 C6 -63.4(4) . . . . ?
C10 P1 C7 C6 -180.0(4) . . . . ?
C6 C7 C8 C9 179.6(3) . . . . ?
P1 C7 C8 C9 -2.8(4) . . . . ?
C6 C7 C8 S1 -0.9(4) . . . . ?
P1 C7 C8 S1 176.71(18) . . . . ?
C1 S1 C8 C7 1.2(3) . . . . ?
C1 S1 C8 C9 -179.4(4) . . . . ?
C25 C24 C23 P1 97.9(3) . . . . ?
C29 C24 C23 P1 -81.6(4) . . . . ?
C17 P1 C23 C24 -171.1(2) . . . . ?
C7 P1 C23 C24 -45.6(3) . . . . ?
C10 P1 C23 C24 59.4(3) . . . . ?
C17 P1 C10 C9 111.9(3) . . . . ?
C7 P1 C10 C9 -3.0(3) . . . . ?
C23 P1 C10 C9 -121.7(3) . . . . ?
C17 P1 C10 C11 -73.0(4) . . . . ?
C7 P1 C10 C11 172.1(4) . . . . ?
C23 P1 C10 C11 53.4(4) . . . . ?
C25 C24 C29 C28 -0.1(5) . . . . ?
C23 C24 C29 C28 179.4(3) . . . . ?
C29 C24 C25 C26 0.5(5) . . . . ?
C23 C24 C25 C26 -179.0(3) . . . . ?
C8 C7 C6 C5 -178.1(4) . . . . ?
P1 C7 C6 C5 5.3(7) . . . . ?
C8 C7 C6 C1 -0.1(4) . . . . ?
P1 C7 C6 C1 -176.7(3) . . . . ?
C5 C6 C1 C2 -0.8(5) . . . . ?
C7 C6 C1 C2 -179.1(3) . . . . ?
C5 C6 C1 S1 179.2(3) . . . . ?
C7 C6 C1 S1 1.0(4) . . . . ?
C8 S1 C1 C2 178.8(4) . . . . ?
C8 S1 C1 C6 -1.3(3) . . . . ?
C9 C10 C11 C12 176.9(4) . . . . ?
P1 C10 C11 C12 1.9(7) . . . . ?
C9 C10 C11 C16 -0.2(4) . . . . ?
P1 C10 C11 C16 -175.1(3) . . . . ?
C30 O1 C26 C27 178.2(3) . . . . ?
C30 O1 C26 C25 0.7(5) . . . . ?
C24 C25 C26 O1 176.8(3) . . . . ?
C24 C25 C26 C27 -0.6(5) . . . . ?
C7 P1 C17 C22 -156.9(3) . . . . ?
C23 P1 C17 C22 -29.0(4) . . . . ?
C10 P1 C17 C22 98.9(3) . . . . ?
C7 P1 C17 C18 22.0(4) . . . . ?
C23 P1 C17 C18 149.9(3) . . . . ?
C10 P1 C17 C18 -82.2(3) . . . . ?
C1 C6 C5 C4 1.5(5) . . . . ?
C7 C6 C5 C4 179.3(4) . . . . ?
C42 O2 C28 C27 -159.6(3) . . . . ?
C42 O2 C28 C29 19.1(5) . . . . ?
C24 C29 C28 O2 -178.8(3) . . . . ?
C24 C29 C28 C27 -0.1(5) . . . . ?
O2 C28 C27 C26 178.8(3) . . . . ?
C29 C28 C27 C26 0.0(5) . . . . ?
O1 C26 C27 C28 -177.2(3) . . . . ?
C25 C26 C27 C28 0.4(5) . . . . ?
C18 C17 C22 C21 -0.9(6) . . . . ?
P1 C17 C22 C21 178.0(3) . . . . ?
C11 C10 C9 C8 -174.4(3) . . . . ?
P1 C10 C9 C8 2.0(4) . . . . ?
C11 C10 C9 S2 0.6(4) . . . . ?
P1 C10 C9 S2 177.08(18) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
S1 C8 C9 C10 -178.9(3) . . . . ?
C7 C8 C9 S2 -173.4(3) . . . . ?
S1 C8 C9 S2 7.2(6) . . . . ?
C16 S2 C9 C10 -0.7(3) . . . . ?
C16 S2 C9 C8 173.3(4) . . . . ?
C22 C17 C18 C19 -0.4(6) . . . . ?
P1 C17 C18 C19 -179.3(3) . . . . ?
C12 C11 C16 C15 0.8(5) . . . . ?
C10 C11 C16 C15 178.2(3) . . . . ?
C12 C11 C16 S2 -177.8(3) . . . . ?
C10 C11 C16 S2 -0.3(4) . . . . ?
C9 S2 C16 C15 -177.9(4) . . . . ?
C9 S2 C16 C11 0.6(3) . . . . ?
C11 C16 C15 C14 -1.6(6) . . . . ?
S2 C16 C15 C14 176.7(3) . . . . ?
C17 C18 C19 C20 1.1(6) . . . . ?
C28 O2 C42 C43 162.8(3) . . . . ?
C26 O1 C30 C31 85.0(4) . . . . ?
C6 C5 C4 C3 -1.3(6) . . . . ?
C16 C11 C12 C13 0.6(6) . . . . ?
C10 C11 C12 C13 -176.2(4) . . . . ?
O1 C30 C31 C32 176.9(3) . . . . ?
C5 C4 C3 C2 0.5(7) . . . . ?
C4 C3 C2 C1 0.2(6) . . . . ?
C6 C1 C2 C3 0.0(6) . . . . ?
S1 C1 C2 C3 179.9(3) . . . . ?
C17 C22 C21 C20 1.5(6) . . . . ?
C43 C44 C45 C46 -179.5(4) . . . . ?
C47 C46 C45 C44 174.9(4) . . . . ?
C30 C31 C32 C33 -177.9(4) . . . . ?
O2 C42 C43 C44 -168.2(3) . . . . ?
C45 C44 C43 C42 171.7(4) . . . . ?
C18 C19 C20 C21 -0.5(7) . . . . ?
C22 C21 C20 C19 -0.8(7) . . . . ?
C11 C12 C13 C14 -1.2(6) . . . . ?
C35 C34 C33 C32 -179.7(4) . . . . ?
C31 C32 C33 C34 -176.4(4) . . . . ?
C45 C46 C47 C48 -178.9(4) . . . . ?
C46 C47 C48 C49 -177.0(4) . . . . ?
C33 C34 C35 C36 -171.4(4) . . . . ?
C37 C36 C35 C34 175.5(4) . . . . ?
C16 C15 C14 C13 1.0(7) . . . . ?
C12 C13 C14 C15 0.4(7) . . . . ?
C41 C40 C39 C38 70.9(6) . . . . ?
C35 C36 C37 C38 -169.9(4) . . . . ?
C47 C48 C49 C50 -175.5(4) . . . . ?
C40 C39 C38 C37 -170.9(5) . . . . ?
C36 C37 C38 C39 173.3(5) . . . . ?
C48 C49 C50 C51A -158.5(7) . . . . ?
C48 C49 C50 C51B 161.0(6) . . . . ?
C49 C50 C51B C52B 73.3(13) . . . . ?
C49 C50 C51A C52A -69.0(15) . . . . ?
C50 C51A C52A C53 -179.2(10) . . . . ?
C50 C51B C52B C53 178.5(8) . . . . ?

_refine_diff_density_max         0.794
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.077





_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
