# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1040915'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H86 B O7 P3'
_chemical_formula_weight         1215.17

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   8.6329(2)
_cell_length_b                   32.1721(8)
_cell_length_c                   12.9756(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.072(2)
_cell_angle_gamma                90.00
_cell_volume                     3479.85(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6385
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      22.76

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9730
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25249
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11390
_reflns_number_gt                9018
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0789P)²+3.7640P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         11390
_refine_ls_number_parameters     791
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.1742
_refine_ls_wR_factor_gt          0.1647
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.028
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.8927(6) 0.48102(18) 0.2730(4) 0.0178(11) Uani 1 1 d . A 1
C1 C 0.8364(5) 0.43770(14) 0.3112(4) 0.0174(10) Uani 1 1 d . A 1
C2 C 0.8804(6) 0.42583(16) 0.4192(4) 0.0260(11) Uani 1 1 d . A 1
C3 C 0.8396(6) 0.38706(15) 0.4499(4) 0.0239(11) Uani 1 1 d . A 1
H3 H 0.8729 0.3794 0.5214 0.029 Uiso 1 1 calc R A 1
C4 C 0.7497(5) 0.35919(15) 0.3759(4) 0.0210(11) Uani 1 1 d . A 1
C5 C 0.7019(6) 0.37149(16) 0.2690(4) 0.0277(12) Uani 1 1 d . A 1
H5 H 0.6380 0.3537 0.2192 0.033 Uiso 1 1 calc R A 1
C6 C 0.7466(6) 0.40931(15) 0.2349(4) 0.0235(11) Uani 1 1 d . A 1
C7 C 0.9802(7) 0.45311(17) 0.5071(4) 0.0379(14) Uani 1 1 d . A 1
H7A H 1.0891 0.4537 0.5020 0.057 Uiso 1 1 calc R A 1
H7B H 0.9770 0.4421 0.5753 0.057 Uiso 1 1 calc R A 1
H7C H 0.9375 0.4808 0.4996 0.057 Uiso 1 1 calc R A 1
C8 C 0.6916(6) 0.41927(16) 0.1177(4) 0.0312(12) Uani 1 1 d . A 1
H8A H 0.7833 0.4239 0.0903 0.047 Uiso 1 1 calc R A 1
H8B H 0.6261 0.4438 0.1075 0.047 Uiso 1 1 calc R A 1
H8C H 0.6302 0.3964 0.0805 0.047 Uiso 1 1 calc R A 1
C9 C 0.4996(5) 0.31072(16) 0.4304(4) 0.0221(10) Uani 1 1 d . A 1
C10 C 0.4301(6) 0.34741(17) 0.4539(4) 0.0301(12) Uani 1 1 d . A 1
H10 H 0.4856 0.3723 0.4569 0.036 Uiso 1 1 calc R A 1
C11 C 0.2794(6) 0.34732(18) 0.4730(4) 0.0340(13) Uani 1 1 d . A 1
H11 H 0.2339 0.3720 0.4884 0.041 Uiso 1 1 calc R A 1
C12 C 0.1973(6) 0.31010(19) 0.4689(4) 0.0348(13) Uani 1 1 d . A 1
H12 H 0.0966 0.3098 0.4824 0.042 Uiso 1 1 calc R A 1
C13 C 0.2629(6) 0.27413(18) 0.4453(5) 0.0369(14) Uani 1 1 d . A 1
H13 H 0.2072 0.2493 0.4441 0.044 Uiso 1 1 calc R A 1
C14 C 0.4125(6) 0.27377(18) 0.4229(5) 0.0332(13) Uani 1 1 d . A 1
H14 H 0.4538 0.2492 0.4032 0.040 Uiso 1 1 calc R A 1
C15 C 0.7122(6) 0.27251(15) 0.3188(4) 0.0238(11) Uani 1 1 d . A 1
C16 C 0.8369(6) 0.24416(16) 0.3357(5) 0.0288(12) Uani 1 1 d . A 1
H16 H 0.9129 0.2434 0.4013 0.035 Uiso 1 1 calc R A 1
C17 C 0.8494(8) 0.21681(19) 0.2555(5) 0.0422(15) Uani 1 1 d . A 1
H17 H 0.9334 0.1978 0.2677 0.051 Uiso 1 1 calc R A 1
C18 C 0.7375(9) 0.2177(2) 0.1574(6) 0.0525(18) Uani 1 1 d . A 1
H18 H 0.7483 0.2001 0.1030 0.063 Uiso 1 1 calc R A 1
C19 C 0.6081(8) 0.2453(2) 0.1405(5) 0.0468(16) Uani 1 1 d . A 1
H19 H 0.5320 0.2456 0.0749 0.056 Uiso 1 1 calc R A 1
C20 C 0.5928(7) 0.27158(18) 0.2190(5) 0.0362(14) Uani 1 1 d . A 1
H20 H 0.5042 0.2891 0.2078 0.043 Uiso 1 1 calc R A 1
C21 C 0.8609(5) 0.52360(15) 0.3253(4) 0.0200(11) Uani 1 1 d . A 1
C22 C 0.7027(5) 0.53586(15) 0.3245(4) 0.0236(11) Uani 1 1 d . A 1
C23 C 0.6747(6) 0.57526(15) 0.3585(4) 0.0248(11) Uani 1 1 d . A 1
H23 H 0.5701 0.5833 0.3554 0.030 Uiso 1 1 calc R A 1
C24 C 0.8006(5) 0.60326(14) 0.3973(4) 0.0189(10) Uani 1 1 d . A 1
C25 C 0.9556(5) 0.59068(14) 0.4032(4) 0.0216(11) Uani 1 1 d . A 1
H25 H 1.0398 0.6088 0.4316 0.026 Uiso 1 1 calc R A 1
C26 C 0.9896(6) 0.55188(15) 0.3680(4) 0.0245(11) Uani 1 1 d . A 1
C27 C 0.5607(6) 0.50791(18) 0.2825(5) 0.0427(16) Uani 1 1 d . A 1
H27A H 0.5167 0.5131 0.2078 0.064 Uiso 1 1 calc R A 1
H27B H 0.4806 0.5134 0.3201 0.064 Uiso 1 1 calc R A 1
H27C H 0.5941 0.4794 0.2929 0.064 Uiso 1 1 calc R A 1
C28 C 1.1607(6) 0.54091(16) 0.3788(5) 0.0320(13) Uani 1 1 d . A 1
H28A H 1.2285 0.5627 0.4164 0.048 Uiso 1 1 calc R A 1
H28B H 1.1783 0.5377 0.3091 0.048 Uiso 1 1 calc R A 1
H28C H 1.1857 0.5154 0.4177 0.048 Uiso 1 1 calc R A 1
C29 C 0.5757(6) 0.65982(16) 0.4552(4) 0.0264(11) Uani 1 1 d . A 1
C30 C 0.5382(8) 0.6332(2) 0.5304(6) 0.063(2) Uani 1 1 d . A 1
H30 H 0.6115 0.6130 0.5636 0.075 Uiso 1 1 calc R A 1
C31 C 0.3892(8) 0.6368(3) 0.5561(6) 0.060(2) Uani 1 1 d . A 1
H31 H 0.3620 0.6185 0.6042 0.072 Uiso 1 1 calc R A 1
C32 C 0.2861(7) 0.6676(2) 0.5089(6) 0.0537(19) Uani 1 1 d . A 1
H32 H 0.1890 0.6707 0.5266 0.064 Uiso 1 1 calc R A 1
C33 C 0.3222(7) 0.6934(2) 0.4377(6) 0.0529(19) Uani 1 1 d . A 1
H33 H 0.2500 0.7140 0.4056 0.063 Uiso 1 1 calc R A 1
C34 C 0.4677(6) 0.68935(19) 0.4121(6) 0.0463(17) Uani 1 1 d . A 1
H34 H 0.4917 0.7078 0.3632 0.056 Uiso 1 1 calc R A 1
C35 C 0.7739(6) 0.68716(16) 0.3199(4) 0.0277(12) Uani 1 1 d . A 1
C36 C 0.6784(7) 0.6776(2) 0.2208(5) 0.0449(16) Uani 1 1 d . A 1
H36 H 0.6083 0.6552 0.2119 0.054 Uiso 1 1 calc R A 1
C37 C 0.6871(10) 0.7017(3) 0.1338(6) 0.073(2) Uani 1 1 d . A 1
H37 H 0.6246 0.6945 0.0663 0.087 Uiso 1 1 calc R A 1
C38 C 0.7814(10) 0.7343(2) 0.1444(6) 0.062(2) Uani 1 1 d . A 1
H38 H 0.7816 0.7504 0.0850 0.075 Uiso 1 1 calc R A 1
C39 C 0.8814(9) 0.74498(19) 0.2437(7) 0.057(2) Uani 1 1 d . A 1
H39 H 0.9504 0.7676 0.2509 0.069 Uiso 1 1 calc R A 1
C40 C 0.8752(6) 0.72096(16) 0.3319(5) 0.0315(13) Uani 1 1 d . A 1
H40 H 0.9396 0.7277 0.3990 0.038 Uiso 1 1 calc R A 1
C41 C 0.9840(5) 0.48195(15) 0.1834(3) 0.0172(9) Uani 1 1 d . A 1
C42 C 0.9278(6) 0.50681(15) 0.0917(4) 0.0254(11) Uani 1 1 d . A 1
C43 C 1.0066(6) 0.50645(15) 0.0108(4) 0.0276(12) Uani 1 1 d . A 1
H43 H 0.9656 0.5222 -0.0503 0.033 Uiso 1 1 calc R A 1
C44 C 1.1447(6) 0.48319(16) 0.0190(4) 0.0230(11) Uani 1 1 d . A 1
C45 C 1.2041(6) 0.45899(14) 0.1096(4) 0.0237(11) Uani 1 1 d . A 1
H45 H 1.2966 0.4433 0.1160 0.028 Uiso 1 1 calc R A 1
C46 C 1.1250(5) 0.45807(14) 0.1916(4) 0.0192(10) Uani 1 1 d . A 1
C47 C 0.7757(6) 0.53314(17) 0.0736(5) 0.0333(13) Uani 1 1 d . A 1
H47A H 0.7914 0.5546 0.1267 0.050 Uiso 1 1 calc R A 1
H47B H 0.6875 0.5158 0.0787 0.050 Uiso 1 1 calc R A 1
H47C H 0.7528 0.5455 0.0039 0.050 Uiso 1 1 calc R A 1
C48 C 1.1973(6) 0.43086(17) 0.2870(4) 0.0313(12) Uani 1 1 d . A 1
H48A H 1.2950 0.4187 0.2789 0.047 Uiso 1 1 calc R A 1
H48B H 1.1230 0.4092 0.2919 0.047 Uiso 1 1 calc R A 1
H48C H 1.2197 0.4474 0.3508 0.047 Uiso 1 1 calc R A 1
C49 C 1.1799(6) 0.52302(16) -0.1733(4) 0.0238(11) Uani 1 1 d . A 1
C50 C 1.2722(7) 0.5582(2) -0.1564(5) 0.0489(17) Uani 1 1 d . A 1
H50 H 1.3662 0.5589 -0.1015 0.059 Uiso 1 1 calc R A 1
C51 C 1.2263(8) 0.5927(2) -0.2202(5) 0.0466(16) Uani 1 1 d . A 1
H51 H 1.2893 0.6166 -0.2065 0.056 Uiso 1 1 calc R A 1
C52 C 1.0941(7) 0.59287(18) -0.3012(5) 0.0408(15) Uani 1 1 d . A 1
H52 H 1.0636 0.6166 -0.3423 0.049 Uiso 1 1 calc R A 1
C53 C 1.0015(8) 0.5563(2) -0.3232(5) 0.0467(16) Uani 1 1 d . A 1
H53 H 0.9126 0.5553 -0.3818 0.056 Uiso 1 1 calc R A 1
C54 C 1.0418(8) 0.52213(19) -0.2588(5) 0.0426(15) Uani 1 1 d . A 1
H54 H 0.9779 0.4985 -0.2717 0.051 Uiso 1 1 calc R A 1
C55 C 1.1639(8) 0.43284(19) -0.1582(5) 0.0450(16) Uani 1 1 d . A 1
C56 C 1.2585(11) 0.4068(3) -0.2003(6) 0.077(3) Uani 1 1 d . A 1
H56 H 1.3666 0.4127 -0.1914 0.092 Uiso 1 1 calc R A 1
C57 C 1.0049(9) 0.42087(19) -0.1700(5) 0.0518(18) Uani 1 1 d . A 1
H57 H 0.9387 0.4363 -0.1382 0.062 Uiso 1 1 calc R A 1
C58 C 0.9465(13) 0.3859(2) -0.2293(6) 0.082(3) Uani 1 1 d . A 1
H58 H 0.8398 0.3785 -0.2376 0.098 Uiso 1 1 calc R A 1
C59 C 1.191(2) 0.3716(3) -0.2558(7) 0.115(5) Uani 1 1 d . A 1
H59 H 1.2580 0.3538 -0.2805 0.138 Uiso 1 1 calc R A 1
C60 C 1.038(2) 0.3620(3) -0.2759(8) 0.112(5) Uani 1 1 d . A 1
H60 H 0.9949 0.3398 -0.3200 0.134 Uiso 1 1 calc R A 1
C61 C 0.2035(8) 0.3386(2) 0.0554(7) 0.068(2) Uani 1 1 d . B 1
H61A H 0.2101 0.3445 -0.0166 0.082 Uiso 1 1 calc R B 1
H61B H 0.2853 0.3546 0.1051 0.082 Uiso 1 1 calc R B 1
C62 C 0.0413(9) 0.3492(2) 0.0677(6) 0.0573(19) Uani 1 1 d . B 1
H62A H -0.0400 0.3456 0.0009 0.069 Uiso 1 1 calc R B 1
H62B H 0.0378 0.3776 0.0922 0.069 Uiso 1 1 calc R B 1
C63 C 0.0178(9) 0.3187(2) 0.1504(6) 0.0593(19) Uani 1 1 d . B 1
H63A H 0.0632 0.3291 0.2220 0.071 Uiso 1 1 calc R B 1
H63B H -0.0951 0.3127 0.1414 0.071 Uiso 1 1 calc R B 1
C64 C 0.1058(9) 0.2812(2) 0.1287(5) 0.0578(19) Uani 1 1 d . B 1
H64A H 0.1560 0.2670 0.1950 0.069 Uiso 1 1 calc R B 1
H64B H 0.0323 0.2620 0.0828 0.069 Uiso 1 1 calc R B 1
C65 C 0.6802(14) 0.6782(3) 0.8265(10) 0.117(4) Uani 1 1 d U C 1
H65A H 0.7129 0.7029 0.8696 0.140 Uiso 1 1 calc R C 1
H65B H 0.6145 0.6867 0.7571 0.140 Uiso 1 1 calc R C 1
C66 C 0.8173(16) 0.6560(3) 0.8151(11) 0.134(5) Uani 1 1 d U C 1
H66A H 0.9135 0.6655 0.8667 0.160 Uiso 1 1 calc R C 1
H66B H 0.8315 0.6594 0.7439 0.160 Uiso 1 1 calc R C 1
C67 C 0.780(2) 0.6104(4) 0.8358(16) 0.218(9) Uani 1 1 d U C 1
H67A H 0.7545 0.5944 0.7702 0.262 Uiso 1 1 calc R C 1
H67B H 0.8696 0.5974 0.8867 0.262 Uiso 1 1 calc R C 1
O5 O 0.6522(10) 0.6139(4) 0.8760(13) 0.240(7) Uani 1 1 d U C 1
C73 C 0.5875(14) 0.3450(3) 0.8121(15) 0.131(6) Uani 1 1 d U D 1
H73A H 0.4917 0.3622 0.7958 0.157 Uiso 1 1 calc R D 1
H73B H 0.6807 0.3630 0.8272 0.157 Uiso 1 1 calc R D 1
C74 C 0.5879(16) 0.3213(8) 0.7349(12) 0.216(12) Uani 1 1 d DU D 1
H74A H 0.6492 0.3343 0.6909 0.259 Uiso 1 1 calc R D 1
H74B H 0.4785 0.3181 0.6916 0.259 Uiso 1 1 calc R D 1
C75 C 0.649(3) 0.2834(6) 0.7634(16) 0.270(13) Uani 1 1 d DU D 1
H75A H 0.5750 0.2620 0.7279 0.324 Uiso 1 1 calc R D 1
H75B H 0.7497 0.2799 0.7443 0.324 Uiso 1 1 calc R D 1
C76 C 0.672(2) 0.2809(4) 0.8683(12) 0.161(6) Uani 1 1 d DU D 1
H76A H 0.7860 0.2810 0.9037 0.193 Uiso 1 1 calc R D 1
H76B H 0.6253 0.2556 0.8872 0.193 Uiso 1 1 calc R D 1
C77 C 0.849(2) 0.1715(5) 0.8821(9) 0.152(6) Uani 1 1 d U E 1
H77A H 0.9394 0.1816 0.9376 0.182 Uiso 1 1 calc R E 1
H77B H 0.8112 0.1937 0.8311 0.182 Uiso 1 1 calc R E 1
C78 C 0.894(2) 0.1350(6) 0.8296(11) 0.161(6) Uani 1 1 d U E 1
H78A H 0.9860 0.1210 0.8754 0.193 Uiso 1 1 calc R E 1
H78B H 0.9184 0.1424 0.7630 0.193 Uiso 1 1 calc R E 1
C79 C 0.740(3) 0.1074(5) 0.8096(16) 0.208(9) Uani 1 1 d U E 1
H79A H 0.6500 0.1191 0.7562 0.250 Uiso 1 1 calc R E 1
H79B H 0.7584 0.0790 0.7910 0.250 Uiso 1 1 calc R E 1
C80 C 0.722(2) 0.1108(6) 0.9069(14) 0.191(8) Uani 1 1 d U E 1
H80A H 0.8103 0.0975 0.9580 0.229 Uiso 1 1 calc R E 1
H80B H 0.6222 0.0982 0.9119 0.229 Uiso 1 1 calc R E 1
O1 O 0.8211(4) 0.29719(10) 0.5249(3) 0.0268(8) Uani 1 1 d . A 1
O2 O 0.9016(4) 0.66928(10) 0.5319(3) 0.0276(8) Uani 1 1 d . A 1
O3 O 1.4235(4) 0.47787(15) -0.0430(3) 0.0459(11) Uani 1 1 d . A 1
O4 O 0.2243(5) 0.29472(15) 0.0781(4) 0.0564(12) Uani 1 1 d . B 1
C68 C 0.5937(13) 0.6518(3) 0.8759(10) 0.102(3) Uani 1 1 d U C 1
H68A H 0.6032 0.6609 0.9486 0.123 Uiso 1 1 calc R C 1
H68B H 0.4811 0.6522 0.8376 0.123 Uiso 1 1 calc R C 1
O7 O 0.5908(12) 0.3190(3) 0.9012(7) 0.149(3) Uani 1 1 d U D 1
O8 O 0.7213(11) 0.1569(5) 0.9273(8) 0.171(5) Uani 1 1 d U E 1
P1 P 0.70533(14) 0.30861(4) 0.42197(10) 0.0211(3) Uani 1 1 d . A 1
P2 P 0.77397(14) 0.65619(4) 0.43584(10) 0.0212(3) Uani 1 1 d . A 1
P3 P 1.24610(16) 0.47908(5) -0.08555(10) 0.0273(3) Uani 1 1 d . 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
B1 C41 1.565(7) . ?
B1 C21 1.584(7) . ?
B1 C1 1.597(7) . ?
C1 C2 1.406(7) . ?
C1 C6 1.419(7) . ?
C2 C3 1.383(7) . ?
C2 C7 1.517(7) . ?
C3 C4 1.393(7) . ?
C4 C5 1.397(7) . ?
C4 P1 1.809(5) . ?
C5 C6 1.383(7) . ?
C6 C8 1.506(7) . ?
C9 C10 1.394(7) . ?
C9 C14 1.396(7) . ?
C9 P1 1.809(4) . ?
C10 C11 1.386(7) . ?
C11 C12 1.385(8) . ?
C12 C13 1.358(8) . ?
C13 C14 1.396(7) . ?
C15 C16 1.384(7) . ?
C15 C20 1.431(7) . ?
C15 P1 1.784(5) . ?
C16 C17 1.389(8) . ?
C17 C18 1.383(9) . ?
C18 C19 1.399(9) . ?
C19 C20 1.356(8) . ?
C21 C22 1.419(6) . ?
C21 C26 1.431(7) . ?
C22 C23 1.384(7) . ?
C22 C27 1.504(7) . ?
C23 C24 1.401(7) . ?
C24 C25 1.381(6) . ?
C24 P2 1.806(5) . ?
C25 C26 1.387(7) . ?
C26 C28 1.489(7) . ?
C29 C34 1.346(8) . ?
C29 C30 1.398(8) . ?
C29 P2 1.797(5) . ?
C30 C31 1.415(8) . ?
C31 C32 1.367(10) . ?
C32 C33 1.337(10) . ?
C33 C34 1.387(8) . ?
C35 C36 1.370(8) . ?
C35 C40 1.378(7) . ?
C35 P2 1.804(5) . ?
C36 C37 1.386(10) . ?
C37 C38 1.313(11) . ?
C38 C39 1.394(11) . ?
C39 C40 1.393(9) . ?
C41 C42 1.412(7) . ?
C41 C46 1.419(6) . ?
C42 C43 1.391(7) . ?
C42 C47 1.528(7) . ?
C43 C44 1.388(7) . ?
C44 C45 1.392(7) . ?
C44 P3 1.800(5) . ?
C45 C46 1.406(7) . ?
C46 C48 1.512(7) . ?
C49 C50 1.369(8) . ?
C49 C54 1.402(8) . ?
C49 P3 1.812(5) . ?
C50 C51 1.381(8) . ?
C51 C52 1.336(8) . ?
C52 C53 1.410(9) . ?
C53 C54 1.369(8) . ?
C55 C56 1.379(9) . ?
C55 C57 1.395(9) . ?
C55 P3 1.805(7) . ?
C56 C59 1.385(16) . ?
C57 C58 1.382(10) . ?
C58 C60 1.353(16) . ?
C59 C60 1.315(17) . ?
C61 O4 1.445(8) . ?
C61 C62 1.489(10) . ?
C62 C63 1.506(10) . ?
C63 C64 1.491(9) . ?
C64 O4 1.421(8) . ?
C65 C68 1.392(13) . ?
C65 C66 1.423(14) . ?
C66 C67 1.541(15) . ?
C67 O5 1.343(15) . ?
O5 C68 1.319(14) . ?
C73 C74 1.26(2) . ?
C73 O7 1.421(15) . ?
C74 C75 1.341(16) . ?
C75 C76 1.325(16) . ?
C76 O7 1.527(14) . ?
C77 O8 1.455(17) . ?
C77 C78 1.460(17) . ?
C78 C79 1.57(2) . ?
C79 C80 1.32(2) . ?
C80 O8 1.508(19) . ?
O1 P1 1.491(3) . ?
O2 P2 1.493(4) . ?
O3 P3 1.487(4) . ?

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
C41 B1 C21 118.6(4) . . ?
C41 B1 C1 120.0(4) . . ?
C21 B1 C1 121.4(4) . . ?
C2 C1 C6 118.5(4) . . ?
C2 C1 B1 121.4(4) . . ?
C6 C1 B1 120.1(4) . . ?
C3 C2 C1 120.6(5) . . ?
C3 C2 C7 116.3(5) . . ?
C1 C2 C7 123.1(4) . . ?
C2 C3 C4 121.3(5) . . ?
C3 C4 C5 118.0(5) . . ?
C3 C4 P1 118.6(4) . . ?
C5 C4 P1 123.3(4) . . ?
C6 C5 C4 122.1(5) . . ?
C5 C6 C1 119.4(5) . . ?
C5 C6 C8 118.0(4) . . ?
C1 C6 C8 122.6(4) . . ?
C10 C9 C14 118.8(4) . . ?
C10 C9 P1 122.0(4) . . ?
C14 C9 P1 118.9(4) . . ?
C11 C10 C9 121.0(5) . . ?
C12 C11 C10 119.3(5) . . ?
C13 C12 C11 120.4(5) . . ?
C12 C13 C14 121.1(5) . . ?
C13 C14 C9 119.3(5) . . ?
C16 C15 C20 118.5(5) . . ?
C16 C15 P1 119.1(4) . . ?
C20 C15 P1 122.4(4) . . ?
C15 C16 C17 120.5(5) . . ?
C18 C17 C16 120.3(6) . . ?
C17 C18 C19 119.8(6) . . ?
C20 C19 C18 120.5(6) . . ?
C19 C20 C15 120.3(5) . . ?
C22 C21 C26 118.3(4) . . ?
C22 C21 B1 120.7(4) . . ?
C26 C21 B1 120.8(4) . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 C27 118.0(4) . . ?
C21 C22 C27 121.9(4) . . ?
C22 C23 C24 121.3(4) . . ?
C25 C24 C23 118.8(4) . . ?
C25 C24 P2 116.9(3) . . ?
C23 C24 P2 124.2(3) . . ?
C24 C25 C26 122.1(4) . . ?
C25 C26 C21 119.3(4) . . ?
C25 C26 C28 118.2(4) . . ?
C21 C26 C28 122.5(4) . . ?
C34 C29 C30 117.5(5) . . ?
C34 C29 P2 124.7(4) . . ?
C30 C29 P2 117.3(4) . . ?
C29 C30 C31 120.3(6) . . ?
C32 C31 C30 118.6(7) . . ?
C33 C32 C31 121.3(6) . . ?
C32 C33 C34 119.7(6) . . ?
C29 C34 C33 122.7(6) . . ?
C36 C35 C40 119.4(5) . . ?
C36 C35 P2 121.9(4) . . ?
C40 C35 P2 118.6(4) . . ?
C35 C36 C37 119.5(6) . . ?
C38 C37 C36 121.6(7) . . ?
C37 C38 C39 120.8(7) . . ?
C40 C39 C38 118.4(6) . . ?
C35 C40 C39 120.3(6) . . ?
C42 C41 C46 118.0(4) . . ?
C42 C41 B1 120.6(4) . . ?
C46 C41 B1 121.4(4) . . ?
C43 C42 C41 120.2(4) . . ?
C43 C42 C47 117.2(4) . . ?
C41 C42 C47 122.5(4) . . ?
C44 C43 C42 121.7(4) . . ?
C43 C44 C45 119.1(4) . . ?
C43 C44 P3 123.9(4) . . ?
C45 C44 P3 116.8(4) . . ?
C44 C45 C46 120.4(4) . . ?
C45 C46 C41 120.5(4) . . ?
C45 C46 C48 117.0(4) . . ?
C41 C46 C48 122.5(4) . . ?
C50 C49 C54 118.9(5) . . ?
C50 C49 P3 118.0(4) . . ?
C54 C49 P3 123.1(4) . . ?
C49 C50 C51 120.3(6) . . ?
C52 C51 C50 121.8(6) . . ?
C51 C52 C53 118.7(5) . . ?
C54 C53 C52 120.4(6) . . ?
C53 C54 C49 119.7(6) . . ?
C56 C55 C57 117.1(7) . . ?
C56 C55 P3 121.0(6) . . ?
C57 C55 P3 121.8(5) . . ?
C55 C56 C59 119.3(10) . . ?
C58 C57 C55 119.5(8) . . ?
C60 C58 C57 122.8(11) . . ?
C60 C59 C56 124.2(10) . . ?
C59 C60 C58 116.7(10) . . ?
O4 C61 C62 105.8(6) . . ?
C61 C62 C63 103.4(6) . . ?
C64 C63 C62 102.9(6) . . ?
O4 C64 C63 107.6(6) . . ?
C68 C65 C66 107.6(10) . . ?
C65 C66 C67 104.0(9) . . ?
O5 C67 C66 102.5(11) . . ?
C68 O5 C67 115.6(9) . . ?
C74 C73 O7 106.6(12) . . ?
C73 C74 C75 114.4(12) . . ?
C76 C75 C74 106.4(13) . . ?
C75 C76 O7 106.3(12) . . ?
O8 C77 C78 104.6(12) . . ?
C77 C78 C79 102.4(11) . . ?
C80 C79 C78 95.7(18) . . ?
C79 C80 O8 104.9(12) . . ?
C64 O4 C61 109.1(5) . . ?
O5 C68 C65 108.2(9) . . ?
C73 O7 C76 99.1(9) . . ?
C77 O8 C80 102.0(10) . . ?
O1 P1 C15 111.5(2) . . ?
O1 P1 C4 111.6(2) . . ?
C15 P1 C4 106.7(2) . . ?
O1 P1 C9 113.3(2) . . ?
C15 P1 C9 107.1(2) . . ?
C4 P1 C9 106.4(2) . . ?
O2 P2 C29 112.8(2) . . ?
O2 P2 C35 112.3(2) . . ?
C29 P2 C35 106.7(2) . . ?
O2 P2 C24 112.2(2) . . ?
C29 P2 C24 107.1(2) . . ?
C35 P2 C24 105.2(2) . . ?
O3 P3 C44 112.2(2) . . ?
O3 P3 C55 113.5(3) . . ?
C44 P3 C55 104.6(3) . . ?
O3 P3 C49 112.3(2) . . ?
C44 P3 C49 106.3(2) . . ?
C55 P3 C49 107.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.070
