 
data_1_a
 
_audit_creation_method            'SHELXL-2017/1'
_shelx_SHELXL_version_number      '2017/1'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C95 H81 N2 O13 P4' 
_chemical_formula_weight          1582.49

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'
 'N'  'N'   0.0061   0.0033
 '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'
 
_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                    10.72640(10)
_cell_length_b                    17.7747(2)
_cell_length_c                    21.5989(3)
_cell_angle_alpha                 86.6030(10)
_cell_angle_beta                  77.0690(10)
_cell_angle_gamma                 87.4280(10)
_cell_volume                      4004.42(8)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     20965
_cell_measurement_theta_min       0.90907
_cell_measurement_theta_max       1.00000
 
_exptl_crystal_description        block
_exptl_crystal_colour             orange
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.312          
_exptl_crystal_F_000              1658
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.12
_exptl_crystal_size_mid           0.13
_exptl_crystal_size_min           0.14
_exptl_absorpt_coefficient_mu     0.162
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             44465
_diffrn_reflns_av_unetI/netI      0.0402
_diffrn_reflns_av_R_equivalents   0.0220
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -24
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_l_min        -29
_diffrn_reflns_limit_l_max        29
_diffrn_reflns_theta_min          1.949
_diffrn_reflns_theta_max          30.028
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.872
_diffrn_measured_fraction_theta_full  0.984
_diffrn_reflns_Laue_measured_fraction_max    0.872
_diffrn_reflns_Laue_measured_fraction_full   0.984
_diffrn_reflns_point_group_measured_fraction_max   0.872
_diffrn_reflns_point_group_measured_fraction_full  0.984
_reflns_number_total              20405
_reflns_number_gt                 15320
_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     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0895P)²+2.2023P] 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          20405
_refine_ls_number_parameters      1034
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0775
_refine_ls_R_factor_gt            0.0558
_refine_ls_wR_factor_ref          0.1672
_refine_ls_wR_factor_gt           0.1533
_refine_ls_goodness_of_fit_ref    1.060
_refine_ls_restrained_S_all       1.063
_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
P1 P 0.34489(5) 0.66306(3) 0.60732(2) 0.01716(11) Uani 1 1 d . . . . .
P2 P 0.24198(5) 0.63753(3) 0.81078(2) 0.01786(11) Uani 1 1 d . . . . .
P3 P 0.54329(5) 0.29669(3) 0.82207(2) 0.01936(11) Uani 1 1 d . . . . .
P4 P 0.71783(5) 0.14181(3) 0.68002(2) 0.02233(12) Uani 1 1 d . . . . .
N1 N 0.1974(2) 0.93127(10) 0.84752(9) 0.0310(4) Uani 1 1 d . . . . .
N2 N 0.6820(2) -0.09934(10) 0.83933(9) 0.0319(4) Uani 1 1 d . . . . .
O1 O 0.45836(13) 0.70374(8) 0.57065(7) 0.0227(3) Uani 1 1 d . . . . .
O1W O 0.07506(17) 0.48556(10) 0.94039(8) 0.0400(4) Uani 1 1 d . . . . .
O2 O -0.12115(16) 0.71514(11) 0.50337(10) 0.0440(5) Uani 1 1 d . . . . .
O2W O 0.1502(2) 0.35903(16) 0.86503(12) 0.0748(7) Uani 1 1 d D . . . .
O3W O 0.2805(11) 0.3954(6) 0.9515(6) 0.419(8) Uani 1 1 d D . . . .
O3 O 0.12541(13) 0.60310(8) 0.85030(7) 0.0239(3) Uani 1 1 d . . . . .
O4 O 0.72756(14) 0.56726(9) 0.89382(8) 0.0303(3) Uani 1 1 d . . . . .
O5 O 0.40337(13) 0.30344(9) 0.84934(7) 0.0267(3) Uani 1 1 d . . . . .
O6 O 0.82747(14) 0.30981(9) 1.02722(7) 0.0289(3) Uani 1 1 d . . . . .
O7 O 0.85305(15) 0.14243(9) 0.64450(8) 0.0300(3) Uani 1 1 d . . . . .
O8 O 0.36064(17) 0.07797(9) 0.51659(8) 0.0359(4) Uani 1 1 d . . . . .
O9 O 0.98257(17) 0.46527(12) 0.70159(9) 0.0481(5) Uani 1 1 d . . . . .
C89 C 1.0377(3) 0.3657(3) 0.6339(3) 0.106(2) Uani 1 1 d . . . . .
H89A H 1.128427 0.356453 0.620702 0.160 Uiso 1 1 calc R U . . .
H89B H 1.011016 0.404220 0.606054 0.160 Uiso 1 1 calc R U . . .
H89C H 0.994092 0.320216 0.632078 0.160 Uiso 1 1 calc R U . . .
C1 C 0.29506(18) 0.68232(11) 0.69060(9) 0.0192(4) Uani 1 1 d . . . . .
C2 C 0.28309(18) 0.61724(11) 0.72734(9) 0.0184(4) Uani 1 1 d . . . . .
C3 C 0.31198(17) 0.54753(11) 0.69362(9) 0.0175(4) Uani 1 1 d . . . . .
C4 C 0.35324(18) 0.56252(11) 0.62637(9) 0.0186(4) Uani 1 1 d . . . . .
C5 C 0.38417(18) 0.50493(11) 0.58602(9) 0.0198(4) Uani 1 1 d . . . . .
H5 H 0.409640 0.515473 0.542423 0.024 Uiso 1 1 calc R U . . .
C6 C 0.37747(18) 0.42859(11) 0.61061(9) 0.0196(4) Uani 1 1 d . . . . .
C7 C 0.33456(19) 0.41367(11) 0.67728(9) 0.0211(4) Uani 1 1 d . . . . .
C8 C 0.30256(19) 0.47469(11) 0.71844(9) 0.0205(4) Uani 1 1 d . . . . .
H8 H 0.275312 0.465128 0.762076 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3244(2) 0.33787(12) 0.70132(11) 0.0295(5) Uani 1 1 d . . . . .
H9 H 0.295345 0.327240 0.744716 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3571(2) 0.27997(12) 0.66086(12) 0.0330(5) Uani 1 1 d . . . . .
H10 H 0.348832 0.230367 0.677105 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4030(2) 0.29453(12) 0.59533(11) 0.0288(5) Uani 1 1 d . . . . .
H11 H 0.427213 0.254661 0.568730 0.035 Uiso 1 1 calc R U . . .
C12 C 0.41216(19) 0.36753(12) 0.57032(10) 0.0244(4) Uani 1 1 d . . . . .
H12 H 0.441285 0.376848 0.526758 0.029 Uiso 1 1 calc R U . . .
C13 C 0.26928(19) 0.75218(11) 0.72449(9) 0.0198(4) Uani 1 1 d . . . . .
C14 C 0.2747(2) 0.82625(12) 0.69959(10) 0.0252(4) Uani 1 1 d . . . . .
H14 H 0.295033 0.836137 0.655783 0.030 Uiso 1 1 calc R U . . .
C15 C 0.2497(2) 0.88537(12) 0.74028(10) 0.0280(5) Uani 1 1 d . . . . .
H15 H 0.253071 0.934742 0.723288 0.034 Uiso 1 1 calc R U . . .
C16 C 0.2197(2) 0.87210(12) 0.80642(10) 0.0252(4) Uani 1 1 d . . . . .
C17 C 0.2135(2) 0.79671(11) 0.83200(10) 0.0231(4) Uani 1 1 d . . . . .
H17 H 0.193065 0.786667 0.875783 0.028 Uiso 1 1 calc R U . . .
C18 C 0.23811(19) 0.73842(11) 0.79108(9) 0.0202(4) Uani 1 1 d . . . . .
C19 C 0.1647(2) 1.00626(12) 0.82722(10) 0.0271(4) Uani 1 1 d . . . . .
C20 C 0.0604(3) 1.02089(14) 0.80005(14) 0.0417(6) Uani 1 1 d . . . . .
H20 H 0.010077 0.981593 0.794625 0.050 Uiso 1 1 calc R U . . .
C21 C 0.0307(3) 1.09432(15) 0.78083(16) 0.0514(8) Uani 1 1 d . . . . .
H21 H -0.038547 1.103760 0.761842 0.062 Uiso 1 1 calc R U . . .
C22 C 0.1035(3) 1.15345(14) 0.78976(13) 0.0433(6) Uani 1 1 d . . . . .
H22 H 0.082842 1.202515 0.777180 0.052 Uiso 1 1 calc R U . . .
C23 C 0.2066(3) 1.13920(14) 0.81736(12) 0.0363(5) Uani 1 1 d . . . . .
H23 H 0.255249 1.178836 0.823783 0.044 Uiso 1 1 calc R U . . .
C24 C 0.2383(2) 1.06584(13) 0.83568(11) 0.0298(5) Uani 1 1 d . . . . .
H24 H 0.308922 1.056497 0.853652 0.036 Uiso 1 1 calc R U . . .
C25 C 0.2084(2) 0.91697(12) 0.91214(10) 0.0266(4) Uani 1 1 d . . . . .
C26 C 0.1006(2) 0.92301(13) 0.96127(11) 0.0321(5) Uani 1 1 d . . . . .
H26 H 0.022087 0.938382 0.952446 0.039 Uiso 1 1 calc R U . . .
C27 C 0.1104(3) 0.90600(13) 1.02366(12) 0.0349(5) Uani 1 1 d . . . . .
H27 H 0.038071 0.909718 1.056556 0.042 Uiso 1 1 calc R U . . .
C28 C 0.2272(2) 0.88354(12) 1.03713(11) 0.0322(5) Uani 1 1 d . . . . .
H28 H 0.233320 0.872159 1.078952 0.039 Uiso 1 1 calc R U . . .
C29 C 0.3347(2) 0.87810(13) 0.98824(11) 0.0322(5) Uani 1 1 d . . . . .
H29 H 0.413265 0.863359 0.997263 0.039 Uiso 1 1 calc R U . . .
C30 C 0.3257(2) 0.89457(12) 0.92568(11) 0.0291(5) Uani 1 1 d . . . . .
H30 H 0.398103 0.890609 0.892879 0.035 Uiso 1 1 calc R U . . .
C31 C 0.20644(18) 0.67751(11) 0.57410(9) 0.0199(4) Uani 1 1 d . . . . .
C32 C 0.1043(2) 0.62839(13) 0.58965(10) 0.0267(4) Uani 1 1 d . . . . .
H32 H 0.108705 0.586199 0.616764 0.032 Uiso 1 1 calc R U . . .
C33 C -0.0026(2) 0.64230(14) 0.56498(12) 0.0330(5) Uani 1 1 d . . . . .
H33 H -0.069956 0.609364 0.575307 0.040 Uiso 1 1 calc R U . . .
C34 C -0.0103(2) 0.70580(14) 0.52442(11) 0.0304(5) Uani 1 1 d . . . . .
C35 C 0.0910(2) 0.75413(13) 0.50727(11) 0.0307(5) Uani 1 1 d . . . . .
H35 H 0.087126 0.795652 0.479390 0.037 Uiso 1 1 calc R U . . .
C36 C 0.1986(2) 0.73937(12) 0.53255(10) 0.0263(4) Uani 1 1 d . . . . .
H36 H 0.266853 0.771636 0.521362 0.032 Uiso 1 1 calc R U . . .
C37 C -0.1376(3) 0.78371(16) 0.46713(18) 0.0601(9) Uani 1 1 d . . . . .
H37A H -0.131495 0.826087 0.491746 0.090 Uiso 1 1 calc R U . . .
H37B H -0.220112 0.785046 0.456716 0.090 Uiso 1 1 calc R U . . .
H37C H -0.072116 0.785871 0.428693 0.090 Uiso 1 1 calc R U . . .
C38 C 0.38533(18) 0.61580(11) 0.83856(9) 0.0184(4) Uani 1 1 d . . . . .
C39 C 0.49445(19) 0.65815(11) 0.81486(10) 0.0222(4) Uani 1 1 d . . . . .
H39 H 0.490697 0.699012 0.786305 0.027 Uiso 1 1 calc R U . . .
C40 C 0.60731(19) 0.63979(11) 0.83347(10) 0.0236(4) Uani 1 1 d . . . . .
H40 H 0.679576 0.667781 0.817041 0.028 Uiso 1 1 calc R U . . .
C41 C 0.61311(19) 0.57903(12) 0.87710(9) 0.0222(4) Uani 1 1 d . . . . .
C42 C 0.50616(19) 0.53553(12) 0.90020(9) 0.0229(4) Uani 1 1 d . . . . .
H42 H 0.510372 0.494326 0.928360 0.027 Uiso 1 1 calc R U . . .
C43 C 0.39264(19) 0.55433(11) 0.88073(9) 0.0210(4) Uani 1 1 d . . . . .
H43 H 0.321048 0.525439 0.896120 0.025 Uiso 1 1 calc R U . . .
C44 C 0.7426(2) 0.50221(16) 0.93439(12) 0.0397(6) Uani 1 1 d . . . . .
H44A H 0.687919 0.508089 0.975684 0.060 Uiso 1 1 calc R U . . .
H44B H 0.830038 0.496946 0.938225 0.060 Uiso 1 1 calc R U . . .
H44C H 0.719839 0.458059 0.916427 0.060 Uiso 1 1 calc R U . . .
C45 C 0.59860(19) 0.21144(11) 0.78121(9) 0.0210(4) Uani 1 1 d . . . . .
C46 C 0.65324(19) 0.22767(11) 0.71891(10) 0.0217(4) Uani 1 1 d . . . . .
C47 C 0.65797(18) 0.30800(11) 0.69867(9) 0.0202(4) Uani 1 1 d . . . . .
C48 C 0.60609(18) 0.35459(11) 0.75108(9) 0.0200(4) Uani 1 1 d . . . . .
C49 C 0.60237(18) 0.43124(11) 0.74247(9) 0.0200(4) Uani 1 1 d . . . . .
H49 H 0.569897 0.460932 0.776839 0.024 Uiso 1 1 calc R U . . .
C50 C 0.64844(18) 0.46594(11) 0.68057(9) 0.0193(4) Uani 1 1 d . . . . .
C51 C 0.69839(18) 0.41931(11) 0.62857(9) 0.0201(4) Uani 1 1 d . . . . .
C52 C 0.70314(19) 0.33957(11) 0.63910(9) 0.0213(4) Uani 1 1 d . . . . .
H52 H 0.736933 0.308998 0.605487 0.026 Uiso 1 1 calc R U . . .
C53 C 0.74077(19) 0.45395(12) 0.56716(9) 0.0233(4) Uani 1 1 d . . . . .
H53 H 0.775054 0.424285 0.532999 0.028 Uiso 1 1 calc R U . . .
C54 C 0.73182(19) 0.53079(12) 0.55749(10) 0.0242(4) Uani 1 1 d . . . . .
H54 H 0.759594 0.552692 0.516810 0.029 Uiso 1 1 calc R U . . .
C55 C 0.68095(19) 0.57678(12) 0.60862(10) 0.0244(4) Uani 1 1 d . . . . .
H55 H 0.674019 0.628769 0.601533 0.029 Uiso 1 1 calc R U . . .
C56 C 0.64157(19) 0.54484(11) 0.66894(10) 0.0224(4) Uani 1 1 d . . . . .
H56 H 0.609907 0.575655 0.702641 0.027 Uiso 1 1 calc R U . . .
C57 C 0.60543(19) 0.13179(11) 0.80276(10) 0.0224(4) Uani 1 1 d . . . . .
C58 C 0.6750(2) 0.08669(11) 0.75435(10) 0.0235(4) Uani 1 1 d . . . . .
C59 C 0.6996(2) 0.01097(12) 0.76584(10) 0.0263(4) Uani 1 1 d . . . . .
H59 H 0.746507 -0.017806 0.733493 0.032 Uiso 1 1 calc R U . . .
C60 C 0.6530(2) -0.02254(12) 0.82712(10) 0.0267(4) Uani 1 1 d . . . . .
C61 C 0.5791(2) 0.02167(12) 0.87408(10) 0.0261(4) Uani 1 1 d . . . . .
H61 H 0.544692 -0.000608 0.913946 0.031 Uiso 1 1 calc R U . . .
C62 C 0.5559(2) 0.09828(12) 0.86251(10) 0.0236(4) Uani 1 1 d . . . . .
H62 H 0.507451 0.126915 0.894561 0.028 Uiso 1 1 calc R U . . .
C63 C 0.7141(2) -0.14670(12) 0.78597(11) 0.0313(5) Uani 1 1 d . . . . .
C64 C 0.8357(3) -0.17968(14) 0.76792(13) 0.0412(6) Uani 1 1 d . . . . .
H64 H 0.897047 -0.173045 0.791318 0.049 Uiso 1 1 calc R U . . .
C65 C 0.8651(3) -0.22285(16) 0.71436(15) 0.0519(8) Uani 1 1 d . . . . .
H65 H 0.946510 -0.244986 0.702118 0.062 Uiso 1 1 calc R U . . .
C66 C 0.7754(3) -0.23299(16) 0.67962(14) 0.0516(8) Uani 1 1 d . . . . .
H66 H 0.796080 -0.261802 0.643964 0.062 Uiso 1 1 calc R U . . .
C67 C 0.6541(3) -0.20039(14) 0.69756(12) 0.0435(6) Uani 1 1 d . . . . .
H67 H 0.593237 -0.207268 0.673924 0.052 Uiso 1 1 calc R U . . .
C68 C 0.6229(3) -0.15723(13) 0.75101(11) 0.0342(5) Uani 1 1 d . . . . .
H68 H 0.541170 -0.135533 0.763227 0.041 Uiso 1 1 calc R U . . .
C69 C 0.7054(2) -0.12771(12) 0.89882(10) 0.0268(4) Uani 1 1 d . . . . .
C70 C 0.7448(2) -0.08166(13) 0.94034(11) 0.0297(5) Uani 1 1 d . . . . .
H70 H 0.758351 -0.030881 0.929074 0.036 Uiso 1 1 calc R U . . .
C71 C 0.7637(2) -0.11142(15) 0.99844(11) 0.0358(5) Uani 1 1 d . . . . .
H71 H 0.785568 -0.079753 1.026844 0.043 Uiso 1 1 calc R U . . .
C72 C 0.7506(2) -0.18761(15) 1.01478(12) 0.0394(6) Uani 1 1 d . . . . .
H72 H 0.764309 -0.207371 1.053644 0.047 Uiso 1 1 calc R U . . .
C73 C 0.7170(2) -0.23362(14) 0.97247(13) 0.0388(6) Uani 1 1 d . . . . .
H73 H 0.711365 -0.285197 0.982242 0.047 Uiso 1 1 calc R U . . .
C74 C 0.6914(2) -0.20428(13) 0.91557(12) 0.0351(5) Uani 1 1 d . . . . .
H74 H 0.664886 -0.235785 0.888476 0.042 Uiso 1 1 calc R U . . .
C75 C 0.63609(19) 0.30486(11) 0.88056(9) 0.0209(4) Uani 1 1 d . . . . .
C76 C 0.57109(19) 0.31250(12) 0.94391(9) 0.0236(4) Uani 1 1 d . . . . .
H76 H 0.482164 0.316361 0.953970 0.028 Uiso 1 1 calc R U . . .
C77 C 0.6378(2) 0.31435(12) 0.99155(9) 0.0244(4) Uani 1 1 d . . . . .
H77 H 0.593784 0.319183 1.033488 0.029 Uiso 1 1 calc R U . . .
C78 C 0.77140(19) 0.30895(11) 0.97670(9) 0.0219(4) Uani 1 1 d . . . . .
C79 C 0.8374(2) 0.30309(12) 0.91359(10) 0.0249(4) Uani 1 1 d . . . . .
H79 H 0.926369 0.300851 0.903373 0.030 Uiso 1 1 calc R U . . .
C80 C 0.76932(19) 0.30061(12) 0.86618(10) 0.0239(4) Uani 1 1 d . . . . .
H80 H 0.813324 0.296060 0.824210 0.029 Uiso 1 1 calc R U . . .
C81 C 0.9644(2) 0.30398(16) 1.01504(11) 0.0361(5) Uani 1 1 d . . . . .
H81A H 0.993350 0.256608 0.996816 0.054 Uiso 1 1 calc R U . . .
H81B H 0.991646 0.306966 1.054201 0.054 Uiso 1 1 calc R U . . .
H81C H 0.999805 0.344463 0.985924 0.054 Uiso 1 1 calc R U . . .
C82 C 0.6112(2) 0.11446(11) 0.63281(10) 0.0229(4) Uani 1 1 d . . . . .
C83 C 0.6573(2) 0.11294(12) 0.56706(10) 0.0277(4) Uani 1 1 d . . . . .
H83 H 0.743678 0.120518 0.549946 0.033 Uiso 1 1 calc R U . . .
C84 C 0.5770(2) 0.10037(12) 0.52672(11) 0.0296(5) Uani 1 1 d . . . . .
H84 H 0.609224 0.100118 0.483020 0.035 Uiso 1 1 calc R U . . .
C85 C 0.4485(2) 0.08819(11) 0.55199(11) 0.0271(4) Uani 1 1 d . . . . .
C86 C 0.4019(2) 0.08468(12) 0.61803(11) 0.0286(5) Uani 1 1 d . . . . .
H86 H 0.316883 0.073441 0.635188 0.034 Uiso 1 1 calc R U . . .
C87 C 0.4829(2) 0.09800(12) 0.65779(10) 0.0264(4) Uani 1 1 d . . . . .
H87 H 0.451474 0.095967 0.701607 0.032 Uiso 1 1 calc R U . . .
C88 C 0.3968(3) 0.09791(15) 0.44965(12) 0.0433(6) Uani 1 1 d . . . . .
H88A H 0.426667 0.148496 0.443523 0.065 Uiso 1 1 calc R U . . .
H88B H 0.323989 0.094723 0.431022 0.065 Uiso 1 1 calc R U . . .
H88C H 0.463716 0.063838 0.429719 0.065 Uiso 1 1 calc R U . . .
O10 O 1.0049(4) 0.35160(17) 0.7497(2) 0.147(2) Uani 1 1 d . . . . .
C90 C 1.0059(3) 0.3914(2) 0.7010(2) 0.0799(13) Uani 1 1 d . . . . .
C91 C 0.9472(3) 0.49720(18) 0.76388(13) 0.0475(7) Uani 1 1 d . . . . .
H91A H 1.013811 0.485789 0.787220 0.057 Uiso 1 1 calc R U . . .
H91B H 0.868218 0.476094 0.788182 0.057 Uiso 1 1 calc R U . . .
C92 C 0.9306(2) 0.57962(17) 0.75383(13) 0.0429(6) Uani 1 1 d . . . . .
H92A H 1.009825 0.600055 0.730575 0.064 Uiso 1 1 calc R U . . .
H92B H 0.905571 0.602145 0.794255 0.064 Uiso 1 1 calc R U . . .
H92C H 0.865523 0.590244 0.730116 0.064 Uiso 1 1 calc R U . . .
C93 C 0.0457(4) 0.9689(3) 0.6391(2) 0.0834(12) Uani 1 1 d . . . . .
H93A H 0.136868 0.964323 0.623964 0.125 Uiso 1 1 calc R U . . .
H93B H 0.018791 0.932612 0.673651 0.125 Uiso 1 1 calc R U . . .
H93C H 0.022816 1.018799 0.653435 0.125 Uiso 1 1 calc R U . . .
C94 C -0.0188(4) 0.9549(2) 0.58597(17) 0.0668(9) Uani 1 1 d . . . . .
H94A H -0.110513 0.962707 0.600784 0.080 Uiso 1 1 calc R U . . .
H94B H -0.002741 0.902766 0.574778 0.080 Uiso 1 1 calc R U . . .
C95 C 0.0267(3) 1.00561(18) 0.52737(18) 0.0610(9) Uani 1 1 d . . . . .
H95A H 0.008073 1.057444 0.539054 0.073 Uiso 1 1 calc R U . . .
H95B H 0.119009 0.999220 0.514484 0.073 Uiso 1 1 calc R U . . .
 
 
_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 O1 1.4871(14) . ?
P1 C31 1.791(2) . ?
P1 C1 1.8068(19) . ?
P1 C4 1.813(2) . ?
P2 O3 1.4817(15) . ?
P2 C38 1.7904(19) . ?
P2 C2 1.8110(19) . ?
P2 C18 1.819(2) . ?
P3 O5 1.4868(15) . ?
P3 C75 1.790(2) . ?
P3 C45 1.808(2) . ?
P3 C48 1.810(2) . ?
P4 O7 1.4815(16) . ?
P4 C82 1.793(2) . ?
P4 C58 1.809(2) . ?
P4 C46 1.820(2) . ?
N1 C16 1.394(3) . ?
N1 C19 1.432(3) . ?
N1 C25 1.434(3) . ?
N2 C60 1.409(3) . ?
N2 C69 1.423(3) . ?
N2 C63 1.437(3) . ?
O2 C34 1.365(3) . ?
O2 C37 1.435(4) . ?
O4 C41 1.359(2) . ?
O4 C44 1.434(3) . ?
O6 C78 1.360(2) . ?
O6 C81 1.433(3) . ?
O8 C85 1.364(3) . ?
O8 C88 1.438(3) . ?
O9 C90 1.326(4) . ?
O9 C91 1.456(3) . ?
C89 C90 1.507(6) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C1 C2 1.358(3) . ?
C1 C13 1.463(3) . ?
C2 C3 1.461(3) . ?
C3 C8 1.371(3) . ?
C3 C4 1.433(3) . ?
C4 C5 1.365(3) . ?
C5 C6 1.426(3) . ?
C5 H5 0.9300 . ?
C6 C12 1.416(3) . ?
C6 C7 1.423(3) . ?
C7 C9 1.415(3) . ?
C7 C8 1.424(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.403(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.391(3) . ?
C13 C18 1.411(3) . ?
C14 C15 1.388(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.400(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.418(3) . ?
C17 C18 1.380(3) . ?
C17 H17 0.9300 . ?
C19 C20 1.383(3) . ?
C19 C24 1.393(3) . ?
C20 C21 1.391(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.389(3) . ?
C25 C30 1.390(3) . ?
C26 C27 1.389(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.385(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.382(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.389(3) . ?
C31 C32 1.401(3) . ?
C32 C33 1.375(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.398(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.386(3) . ?
C35 C36 1.392(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C43 1.391(3) . ?
C38 C39 1.401(3) . ?
C39 C40 1.379(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.399(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.393(3) . ?
C42 C43 1.395(3) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.361(3) . ?
C45 C57 1.468(3) . ?
C46 C47 1.468(3) . ?
C47 C52 1.366(3) . ?
C47 C48 1.437(3) . ?
C48 C49 1.364(3) . ?
C49 C50 1.430(3) . ?
C49 H49 0.9300 . ?
C50 C56 1.412(3) . ?
C50 C51 1.427(3) . ?
C51 C53 1.415(3) . ?
C51 C52 1.423(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.372(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.408(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.373(3) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C62 1.390(3) . ?
C57 C58 1.410(3) . ?
C58 C59 1.379(3) . ?
C59 C60 1.412(3) . ?
C59 H59 0.9300 . ?
C60 C61 1.398(3) . ?
C61 C62 1.391(3) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C68 1.388(3) . ?
C63 C64 1.389(4) . ?
C64 C65 1.395(4) . ?
C64 H64 0.9300 . ?
C65 C66 1.370(5) . ?
C65 H65 0.9300 . ?
C66 C67 1.383(4) . ?
C66 H66 0.9300 . ?
C67 C68 1.394(3) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 C70 1.393(3) . ?
C69 C74 1.393(3) . ?
C70 C71 1.386(3) . ?
C70 H70 0.9300 . ?
C71 C72 1.384(4) . ?
C71 H71 0.9300 . ?
C72 C73 1.377(4) . ?
C72 H72 0.9300 . ?
C73 C74 1.385(3) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C75 C80 1.392(3) . ?
C75 C76 1.401(3) . ?
C76 C77 1.381(3) . ?
C76 H76 0.9300 . ?
C77 C78 1.397(3) . ?
C77 H77 0.9300 . ?
C78 C79 1.396(3) . ?
C79 C80 1.388(3) . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 C83 1.397(3) . ?
C82 C87 1.398(3) . ?
C83 C84 1.388(3) . ?
C83 H83 0.9300 . ?
C84 C85 1.386(3) . ?
C84 H84 0.9300 . ?
C85 C86 1.400(3) . ?
C86 C87 1.387(3) . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
O10 C90 1.230(6) . ?
C91 C92 1.477(4) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 C94 1.504(5) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 C95 1.510(5) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C95 C95 1.452(7) 2_576 ?
C95 H95A 0.9700 . ?
C95 H95B 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
O1 P1 C31 113.52(9) . . ?
O1 P1 C1 116.07(9) . . ?
C31 P1 C1 106.84(9) . . ?
O1 P1 C4 121.44(9) . . ?
C31 P1 C4 104.92(9) . . ?
C1 P1 C4 91.24(9) . . ?
O3 P2 C38 114.74(9) . . ?
O3 P2 C2 117.17(9) . . ?
C38 P2 C2 104.81(9) . . ?
O3 P2 C18 118.61(9) . . ?
C38 P2 C18 107.25(9) . . ?
C2 P2 C18 91.21(9) . . ?
O5 P3 C75 112.44(9) . . ?
O5 P3 C45 115.83(9) . . ?
C75 P3 C45 107.21(9) . . ?
O5 P3 C48 117.14(9) . . ?
C75 P3 C48 110.86(9) . . ?
C45 P3 C48 91.36(9) . . ?
O7 P4 C82 112.76(10) . . ?
O7 P4 C58 119.69(9) . . ?
C82 P4 C58 105.52(10) . . ?
O7 P4 C46 116.68(9) . . ?
C82 P4 C46 108.63(9) . . ?
C58 P4 C46 91.19(9) . . ?
C16 N1 C19 122.14(17) . . ?
C16 N1 C25 119.16(17) . . ?
C19 N1 C25 118.69(17) . . ?
C60 N2 C69 122.42(18) . . ?
C60 N2 C63 117.64(18) . . ?
C69 N2 C63 118.71(18) . . ?
C34 O2 C37 116.9(2) . . ?
C41 O4 C44 117.80(17) . . ?
C78 O6 C81 117.80(17) . . ?
C85 O8 C88 117.2(2) . . ?
C90 O9 C91 116.4(3) . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C2 C1 C13 116.13(17) . . ?
C2 C1 P1 110.82(14) . . ?
C13 C1 P1 133.03(15) . . ?
C1 C2 C3 116.16(17) . . ?
C1 C2 P2 110.32(14) . . ?
C3 C2 P2 133.41(14) . . ?
C8 C3 C4 120.25(17) . . ?
C8 C3 C2 128.27(17) . . ?
C4 C3 C2 111.47(16) . . ?
C5 C4 C3 120.86(18) . . ?
C5 C4 P1 128.80(15) . . ?
C3 C4 P1 110.20(14) . . ?
C4 C5 C6 120.10(18) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C12 C6 C7 119.37(18) . . ?
C12 C6 C5 121.61(18) . . ?
C7 C6 C5 119.02(17) . . ?
C9 C7 C6 118.89(18) . . ?
C9 C7 C8 121.27(19) . . ?
C6 C7 C8 119.85(18) . . ?
C3 C8 C7 119.89(18) . . ?
C3 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C7 120.3(2) . . ?
C10 C9 H9 119.9 . . ?
C7 C9 H9 119.9 . . ?
C9 C10 C11 121.0(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C6 120.3(2) . . ?
C11 C12 H12 119.9 . . ?
C6 C12 H12 119.9 . . ?
C14 C13 C18 119.17(18) . . ?
C14 C13 C1 128.69(18) . . ?
C18 C13 C1 112.13(17) . . ?
C15 C14 C13 119.83(19) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 121.28(19) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
N1 C16 C15 121.52(19) . . ?
N1 C16 C17 119.41(19) . . ?
C15 C16 C17 119.07(18) . . ?
C18 C17 C16 119.12(18) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C13 121.52(18) . . ?
C17 C18 P2 128.26(15) . . ?
C13 C18 P2 110.18(14) . . ?
C20 C19 C24 119.3(2) . . ?
C20 C19 N1 121.3(2) . . ?
C24 C19 N1 119.46(19) . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.5(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 119.6(2) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.3(2) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C26 C25 C30 119.8(2) . . ?
C26 C25 N1 119.8(2) . . ?
C30 C25 N1 120.3(2) . . ?
C25 C26 C27 119.8(2) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.2(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.0(2) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C36 C31 C32 118.82(18) . . ?
C36 C31 P1 119.57(15) . . ?
C32 C31 P1 121.60(15) . . ?
C33 C32 C31 120.3(2) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.2(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
O2 C34 C35 124.0(2) . . ?
O2 C34 C33 115.6(2) . . ?
C35 C34 C33 120.37(19) . . ?
C34 C35 C36 118.8(2) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C31 C36 C35 121.5(2) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 119.10(17) . . ?
C43 C38 P2 120.83(15) . . ?
C39 C38 P2 119.96(14) . . ?
C40 C39 C38 120.61(18) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 119.98(19) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
O4 C41 C42 124.65(18) . . ?
O4 C41 C40 115.26(18) . . ?
C42 C41 C40 120.09(18) . . ?
C41 C42 C43 119.42(18) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C38 C43 C42 120.77(18) . . ?
C38 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
O4 C44 H44A 109.5 . . ?
O4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C57 115.76(18) . . ?
C46 C45 P3 110.87(15) . . ?
C57 C45 P3 133.13(15) . . ?
C45 C46 C47 115.94(18) . . ?
C45 C46 P4 110.15(15) . . ?
C47 C46 P4 133.68(15) . . ?
C52 C47 C48 120.64(18) . . ?
C52 C47 C46 128.03(18) . . ?
C48 C47 C46 111.33(17) . . ?
C49 C48 C47 120.67(18) . . ?
C49 C48 P3 128.88(15) . . ?
C47 C48 P3 110.33(14) . . ?
C48 C49 C50 119.97(18) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C56 C50 C51 118.98(18) . . ?
C56 C50 C49 121.91(18) . . ?
C51 C50 C49 119.07(18) . . ?
C53 C51 C52 121.46(18) . . ?
C53 C51 C50 118.76(18) . . ?
C52 C51 C50 119.78(18) . . ?
C47 C52 C51 119.86(18) . . ?
C47 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C54 C53 C51 120.72(19) . . ?
C54 C53 H53 119.6 . . ?
C51 C53 H53 119.6 . . ?
C53 C54 C55 120.57(19) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C56 C55 C54 119.97(19) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C50 120.98(19) . . ?
C55 C56 H56 119.5 . . ?
C50 C56 H56 119.5 . . ?
C62 C57 C58 119.12(19) . . ?
C62 C57 C45 128.77(19) . . ?
C58 C57 C45 112.10(18) . . ?
C59 C58 C57 121.40(19) . . ?
C59 C58 P4 128.10(17) . . ?
C57 C58 P4 110.48(15) . . ?
C58 C59 C60 119.5(2) . . ?
C58 C59 H59 120.3 . . ?
C60 C59 H59 120.3 . . ?
C61 C60 N2 121.8(2) . . ?
C61 C60 C59 118.83(19) . . ?
N2 C60 C59 119.3(2) . . ?
C62 C61 C60 121.5(2) . . ?
C62 C61 H61 119.3 . . ?
C60 C61 H61 119.3 . . ?
C57 C62 C61 119.6(2) . . ?
C57 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C68 C63 C64 119.9(2) . . ?
C68 C63 N2 119.1(2) . . ?
C64 C63 N2 121.0(2) . . ?
C63 C64 C65 119.4(3) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
C66 C65 C64 120.7(3) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C65 C66 C67 120.0(3) . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C68 120.1(3) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C63 C68 C67 119.8(3) . . ?
C63 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C70 C69 C74 118.8(2) . . ?
C70 C69 N2 122.08(19) . . ?
C74 C69 N2 119.1(2) . . ?
C71 C70 C69 120.1(2) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C72 C71 C70 120.9(2) . . ?
C72 C71 H71 119.5 . . ?
C70 C71 H71 119.5 . . ?
C73 C72 C71 118.8(2) . . ?
C73 C72 H72 120.6 . . ?
C71 C72 H72 120.6 . . ?
C72 C73 C74 121.0(2) . . ?
C72 C73 H73 119.5 . . ?
C74 C73 H73 119.5 . . ?
C73 C74 C69 120.2(2) . . ?
C73 C74 H74 119.9 . . ?
C69 C74 H74 119.9 . . ?
C80 C75 C76 118.91(18) . . ?
C80 C75 P3 122.83(15) . . ?
C76 C75 P3 118.20(15) . . ?
C77 C76 C75 120.64(19) . . ?
C77 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
C76 C77 C78 119.96(18) . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
O6 C78 C79 124.84(18) . . ?
O6 C78 C77 115.21(18) . . ?
C79 C78 C77 119.95(18) . . ?
C80 C79 C78 119.58(19) . . ?
C80 C79 H79 120.2 . . ?
C78 C79 H79 120.2 . . ?
C79 C80 C75 120.94(19) . . ?
C79 C80 H80 119.5 . . ?
C75 C80 H80 119.5 . . ?
O6 C81 H81A 109.5 . . ?
O6 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
O6 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 C87 118.22(19) . . ?
C83 C82 P4 118.06(16) . . ?
C87 C82 P4 123.65(16) . . ?
C84 C83 C82 121.4(2) . . ?
C84 C83 H83 119.3 . . ?
C82 C83 H83 119.3 . . ?
C85 C84 C83 119.6(2) . . ?
C85 C84 H84 120.2 . . ?
C83 C84 H84 120.2 . . ?
O8 C85 C84 124.3(2) . . ?
O8 C85 C86 115.7(2) . . ?
C84 C85 C86 119.9(2) . . ?
C87 C86 C85 119.8(2) . . ?
C87 C86 H86 120.1 . . ?
C85 C86 H86 120.1 . . ?
C86 C87 C82 120.8(2) . . ?
C86 C87 H87 119.6 . . ?
C82 C87 H87 119.6 . . ?
O8 C88 H88A 109.5 . . ?
O8 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
O8 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O10 C90 O9 122.8(4) . . ?
O10 C90 C89 126.4(4) . . ?
O9 C90 C89 110.8(4) . . ?
O9 C91 C92 107.6(2) . . ?
O9 C91 H91A 110.2 . . ?
C92 C91 H91A 110.2 . . ?
O9 C91 H91B 110.2 . . ?
C92 C91 H91B 110.2 . . ?
H91A C91 H91B 108.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C93 C94 C95 112.9(3) . . ?
C93 C94 H94A 109.0 . . ?
C95 C94 H94A 109.0 . . ?
C93 C94 H94B 109.0 . . ?
C95 C94 H94B 109.0 . . ?
H94A C94 H94B 107.8 . . ?
C95 C95 C94 117.0(4) 2_576 . ?
C95 C95 H95A 108.1 2_576 . ?
C94 C95 H95A 108.1 . . ?
C95 C95 H95B 108.1 2_576 . ?
C94 C95 H95B 108.1 . . ?
H95A C95 H95B 107.3 . . ?
 
_refine_diff_density_max    1.939
_refine_diff_density_min   -1.066
_refine_diff_density_rms    0.076



