 
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
 'C100 H94 N2 O16 P4' 
_chemical_formula_weight          1703.65

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                    11.1840(4)
_cell_length_b                    16.7814(12)
_cell_length_c                    24.3716(7)
_cell_angle_alpha                 77.981(4)
_cell_angle_beta                  86.705(3)
_cell_angle_gamma                 76.181(5)
_cell_volume                      4344.2(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     12931
_cell_measurement_theta_min       0.83491
_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     1.302          
_exptl_crystal_F_000              1792
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.10
_exptl_crystal_size_mid           0.06
_exptl_crystal_size_min           0.08
_exptl_absorpt_coefficient_mu     0.157
_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    
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.4125
_diffrn_radiation_type            'Synchrotron'
_diffrn_source                    'SPring-8 BL02B1 beamline'
_diffrn_measurement_device_type   'PILATUS3 X CdTe 1M'
_diffrn_measurement_method        ω-scan
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             96281
_diffrn_reflns_av_unetI/netI      0.0835
_diffrn_reflns_av_R_equivalents   0.1018
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        21
_diffrn_reflns_limit_l_min        -31
_diffrn_reflns_limit_l_max        31
_diffrn_reflns_theta_min          1.464
_diffrn_reflns_theta_max          15.537
_diffrn_reflns_theta_full         14.330
_diffrn_measured_fraction_theta_max   0.996
_diffrn_measured_fraction_theta_full  0.996
_diffrn_reflns_Laue_measured_fraction_max    0.996
_diffrn_reflns_Laue_measured_fraction_full   0.996
_diffrn_reflns_point_group_measured_fraction_max   0.996
_diffrn_reflns_point_group_measured_fraction_full  0.996
_reflns_number_total              19865
_reflns_number_gt                 16448
_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)+(0.0290P)²+8.6344P] 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          19865
_refine_ls_number_parameters      1125
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.1081
_refine_ls_R_factor_gt            0.0875
_refine_ls_wR_factor_ref          0.1858
_refine_ls_wR_factor_gt           0.1759
_refine_ls_goodness_of_fit_ref    1.138
_refine_ls_restrained_S_all       1.138
_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 0.87010(7) 0.44538(5) 0.37782(3) 0.01688(16) Uani 1 1 d . . . . .
P2 P 0.86867(7) 0.36540(5) 0.55597(3) 0.01748(16) Uani 1 1 d . . . . .
P3 P 0.73210(7) 0.31508(5) -0.03977(3) 0.01613(16) Uani 1 1 d . . . . .
P4 P 0.69095(7) 0.44194(5) 0.09832(3) 0.01617(16) Uani 1 1 d . . . . .
N1 N 0.9887(3) 0.14053(17) 0.33170(12) 0.0261(6) Uani 1 1 d . . . . .
N2 N 0.8266(3) 0.00655(17) 0.08244(12) 0.0255(6) Uani 1 1 d . . . . .
O1 O 0.94779(18) 0.48999(14) 0.33667(9) 0.0199(4) Uani 1 1 d . . . . .
O2 O 0.96325(19) 0.31196(14) 0.59722(9) 0.0216(5) Uani 1 1 d . . . . .
O3 O 0.3402(2) 0.55042(17) 0.31577(10) 0.0311(6) Uani 1 1 d . . . . .
O4 O 0.3810(2) 0.28637(17) 0.61284(11) 0.0327(6) Uani 1 1 d . . . . .
O5 O 0.64278(19) 0.30859(14) -0.08077(9) 0.0221(5) Uani 1 1 d . . . . .
O6 O 0.59851(19) 0.44103(15) 0.14499(9) 0.0226(5) Uani 1 1 d . . . . .
O7 O 1.2218(2) 0.34412(17) -0.13658(10) 0.0296(5) Uani 1 1 d . . . . .
O8 O 1.1794(2) 0.44948(16) 0.17829(10) 0.0262(5) Uani 1 1 d . . . . .
O9 O 0.4557(4) 0.2499(3) 0.30009(18) 0.0792(12) Uani 1 1 d . . . . .
O10 O 0.6264(3) 0.1639(2) 0.27358(13) 0.0527(8) Uani 1 1 d . . . . .
O11 O 0.3823(5) 0.8854(2) 0.25743(15) 0.0820(13) Uani 1 1 d . . . . .
O12 O 0.4379(3) 0.91786(18) 0.16861(12) 0.0457(7) Uani 1 1 d . . . . .
O13 O 0.3667(9) 0.8942(4) 0.4717(2) 0.158(3) Uani 1 1 d . . . . .
O14 O 0.4042(6) 0.9208(4) 0.5482(3) 0.122(2) Uani 1 1 d . . . . .
O1W O 0.0500(3) 0.33946(18) 0.69730(11) 0.0366(6) Uani 1 1 d D . . . .
H112 H 0.019(4) 0.331(3) 0.6690(13) 0.047(13) Uiso 1 1 d D . . . .
H212 H 0.048(5) 0.3911(14) 0.688(2) 0.055(15) Uiso 1 1 d D . . . .
O2W O 0.4870(3) 0.5984(2) 0.17428(13) 0.0491(8) Uani 1 1 d . . . . .
H113 H 0.514(5) 0.548(4) 0.168(2) 0.063(17) Uiso 1 1 d . . . . .
H213 H 0.445(6) 0.624(4) 0.141(3) 0.09(2) Uiso 1 1 d . . . . .
C1 C 0.9628(3) 0.0601(2) 0.34381(14) 0.0278(7) Uani 1 1 d . . . . .
C2 C 0.8609(4) 0.0453(2) 0.37559(16) 0.0338(8) Uani 1 1 d . . . . .
H2 H 0.806457 0.089316 0.387977 0.041 Uiso 1 1 calc R U . . .
C3 C 0.8392(5) -0.0347(3) 0.38919(18) 0.0461(10) Uani 1 1 d . . . . .
H3 H 0.771880 -0.044161 0.411640 0.055 Uiso 1 1 calc R U . . .
C4 C 0.9166(5) -0.1000(3) 0.36964(19) 0.0522(12) Uani 1 1 d . . . . .
H4 H 0.902938 -0.153745 0.379412 0.063 Uiso 1 1 calc R U . . .
C5 C 1.0148(5) -0.0850(3) 0.33542(18) 0.0471(11) Uani 1 1 d . . . . .
H5 H 1.064908 -0.128341 0.320605 0.056 Uiso 1 1 calc R U . . .
C6 C 1.0395(4) -0.0058(2) 0.32284(16) 0.0364(9) Uani 1 1 d . . . . .
H6 H 1.107076 0.003307 0.300463 0.044 Uiso 1 1 calc R U . . .
C7 C 1.0436(3) 0.1697(2) 0.27919(13) 0.0231(7) Uani 1 1 d . . . . .
C8 C 0.9956(3) 0.1635(2) 0.22911(14) 0.0275(7) Uani 1 1 d . . . . .
H8 H 0.928581 0.139544 0.229774 0.033 Uiso 1 1 calc R U . . .
C9 C 1.0480(3) 0.1933(2) 0.17819(15) 0.0295(7) Uani 1 1 d . . . . .
H9 H 1.015976 0.189026 0.144821 0.035 Uiso 1 1 calc R U . . .
C10 C 1.1478(3) 0.2292(2) 0.17691(14) 0.0259(7) Uani 1 1 d . . . . .
H10 H 1.182178 0.249577 0.142764 0.031 Uiso 1 1 calc R U . . .
C11 C 1.1962(3) 0.2345(2) 0.22673(15) 0.0266(7) Uani 1 1 d . . . . .
H11 H 1.263270 0.258546 0.226006 0.032 Uiso 1 1 calc R U . . .
C12 C 1.1450(3) 0.2043(2) 0.27764(14) 0.0246(7) Uani 1 1 d . . . . .
H12 H 1.178793 0.207135 0.310957 0.030 Uiso 1 1 calc R U . . .
C13 C 0.9646(3) 0.1934(2) 0.37140(13) 0.0230(7) Uani 1 1 d . . . . .
C14 C 0.9319(3) 0.2805(2) 0.35250(13) 0.0220(6) Uani 1 1 d . . . . .
H14 H 0.923604 0.303303 0.314339 0.026 Uiso 1 1 calc R U . . .
C15 C 0.9122(3) 0.3320(2) 0.39119(13) 0.0192(6) Uani 1 1 d . . . . .
C16 C 0.9210(3) 0.2990(2) 0.44919(13) 0.0193(6) Uani 1 1 d . . . . .
C17 C 0.9511(3) 0.2131(2) 0.46809(13) 0.0236(7) Uani 1 1 d . . . . .
H17 H 0.955953 0.190434 0.506346 0.028 Uiso 1 1 calc R U . . .
C18 C 0.9742(3) 0.1609(2) 0.42930(14) 0.0255(7) Uani 1 1 d . . . . .
H18 H 0.996456 0.103158 0.442027 0.031 Uiso 1 1 calc R U . . .
C19 C 0.8979(3) 0.3657(2) 0.48198(12) 0.0184(6) Uani 1 1 d . . . . .
C20 C 0.8774(2) 0.4456(2) 0.45215(12) 0.0169(6) Uani 1 1 d . . . . .
C21 C 0.8485(2) 0.5121(2) 0.48486(12) 0.0163(6) Uani 1 1 d . . . . .
C22 C 0.8432(3) 0.47830(19) 0.54386(12) 0.0169(6) Uani 1 1 d . . . . .
C23 C 0.8165(3) 0.5299(2) 0.58170(13) 0.0206(6) Uani 1 1 d . . . . .
H23 H 0.814992 0.507139 0.619877 0.025 Uiso 1 1 calc R U . . .
C24 C 0.7910(3) 0.6180(2) 0.56283(13) 0.0202(6) Uani 1 1 d . . . . .
C25 C 0.7974(3) 0.6520(2) 0.50407(13) 0.0206(6) Uani 1 1 d . . . . .
C26 C 0.8282(3) 0.5966(2) 0.46532(12) 0.0190(6) Uani 1 1 d . . . . .
H26 H 0.834333 0.618036 0.427140 0.023 Uiso 1 1 calc R U . . .
C27 C 0.7712(3) 0.7396(2) 0.48556(14) 0.0265(7) Uani 1 1 d . . . . .
H27 H 0.777654 0.762098 0.447574 0.032 Uiso 1 1 calc R U . . .
C28 C 0.7361(3) 0.7923(2) 0.52295(16) 0.0312(8) Uani 1 1 d . . . . .
H28 H 0.718556 0.850021 0.510094 0.037 Uiso 1 1 calc R U . . .
C29 C 0.7267(3) 0.7589(2) 0.58076(15) 0.0285(7) Uani 1 1 d . . . . .
H29 H 0.701116 0.794696 0.605774 0.034 Uiso 1 1 calc R U . . .
C30 C 0.7549(3) 0.6743(2) 0.60011(14) 0.0253(7) Uani 1 1 d . . . . .
H30 H 0.750465 0.653146 0.638411 0.030 Uiso 1 1 calc R U . . .
C31 C 0.7094(3) 0.4781(2) 0.36049(12) 0.0189(6) Uani 1 1 d . . . . .
C32 C 0.6246(3) 0.4308(2) 0.38369(15) 0.0281(7) Uani 1 1 d . . . . .
H32 H 0.650620 0.381434 0.409893 0.034 Uiso 1 1 calc R U . . .
C33 C 0.5025(3) 0.4571(2) 0.36786(16) 0.0304(8) Uani 1 1 d . . . . .
H33 H 0.446890 0.425288 0.383663 0.036 Uiso 1 1 calc R U . . .
C34 C 0.4619(3) 0.5302(2) 0.32875(13) 0.0249(7) Uani 1 1 d . . . . .
C35 C 0.5442(3) 0.5785(3) 0.30620(14) 0.0331(8) Uani 1 1 d . . . . .
H35 H 0.517592 0.628320 0.280434 0.040 Uiso 1 1 calc R U . . .
C36 C 0.6671(3) 0.5520(2) 0.32239(13) 0.0290(8) Uani 1 1 d . . . . .
H36 H 0.721924 0.584743 0.307241 0.035 Uiso 1 1 calc R U . . .
C37 C 0.2920(3) 0.6282(3) 0.27805(15) 0.0367(9) Uani 1 1 d . . . . .
H37A H 0.326593 0.625742 0.241302 0.055 Uiso 1 1 calc R U . . .
H37B H 0.313048 0.673112 0.291199 0.055 Uiso 1 1 calc R U . . .
H37C H 0.204019 0.637630 0.276430 0.055 Uiso 1 1 calc R U . . .
C38 C 0.7215(3) 0.3398(2) 0.56964(12) 0.0188(6) Uani 1 1 d . . . . .
C39 C 0.7153(3) 0.2666(2) 0.60697(15) 0.0327(8) Uani 1 1 d . . . . .
H39 H 0.787547 0.230991 0.622650 0.039 Uiso 1 1 calc R U . . .
C40 C 0.6040(3) 0.2450(3) 0.62153(16) 0.0365(9) Uani 1 1 d . . . . .
H40 H 0.601574 0.195067 0.646334 0.044 Uiso 1 1 calc R U . . .
C41 C 0.4964(3) 0.2984(2) 0.59880(14) 0.0254(7) Uani 1 1 d . . . . .
C42 C 0.5005(3) 0.3697(2) 0.55861(14) 0.0243(7) Uani 1 1 d . . . . .
H42 H 0.428634 0.403279 0.541279 0.029 Uiso 1 1 calc R U . . .
C43 C 0.6123(3) 0.3903(2) 0.54463(14) 0.0241(7) Uani 1 1 d . . . . .
H43 H 0.615053 0.438572 0.518157 0.029 Uiso 1 1 calc R U . . .
C44 C 0.9062(4) -0.0473(2) 0.12630(16) 0.0355(9) Uani 1 1 d . . . . .
C45 C 1.0300(5) -0.0435(3) 0.1256(3) 0.0640(15) Uani 1 1 d . . . . .
H45 H 1.059115 -0.004559 0.098573 0.077 Uiso 1 1 calc R U . . .
C46 C 1.1085(7) -0.0983(4) 0.1657(4) 0.111(3) Uani 1 1 d . . . . .
H46 H 1.191098 -0.096703 0.165347 0.133 Uiso 1 1 calc R U . . .
C47 C 1.0658(12) -0.1547(5) 0.2058(4) 0.135(5) Uani 1 1 d . . . . .
H47 H 1.119565 -0.191025 0.232688 0.162 Uiso 1 1 calc R U . . .
C48 C 0.9445(10) -0.1586(3) 0.2071(2) 0.100(3) Uani 1 1 d . . . . .
H48 H 0.916637 -0.197244 0.234875 0.120 Uiso 1 1 calc R U . . .
C49 C 0.8616(6) -0.1042(3) 0.16631(17) 0.0609(15) Uani 1 1 d . . . . .
H49 H 0.779462 -0.106816 0.166537 0.073 Uiso 1 1 calc R U . . .
C50 C 0.8028(3) -0.02939(19) 0.03720(14) 0.0212(6) Uani 1 1 d . . . . .
C51 C 0.8898(3) -0.0949(2) 0.02087(15) 0.0311(8) Uani 1 1 d . . . . .
H51 H 0.963722 -0.116541 0.040080 0.037 Uiso 1 1 calc R U . . .
C52 C 0.8665(4) -0.1277(2) -0.02381(16) 0.0373(9) Uani 1 1 d . . . . .
H52 H 0.925443 -0.171175 -0.034549 0.045 Uiso 1 1 calc R U . . .
C53 C 0.7572(4) -0.0972(2) -0.05278(16) 0.0321(8) Uani 1 1 d . . . . .
H53 H 0.742775 -0.119396 -0.083036 0.039 Uiso 1 1 calc R U . . .
C54 C 0.6691(3) -0.0329(2) -0.03610(16) 0.0303(8) Uani 1 1 d . . . . .
H54 H 0.594824 -0.012175 -0.055130 0.036 Uiso 1 1 calc R U . . .
C55 C 0.6911(3) 0.0005(2) 0.00872(16) 0.0278(7) Uani 1 1 d . . . . .
H55 H 0.631184 0.043037 0.019887 0.033 Uiso 1 1 calc R U . . .
C56 C 0.8014(3) 0.09362(19) 0.07784(13) 0.0200(6) Uani 1 1 d . . . . .
C57 C 0.7871(3) 0.1485(2) 0.02500(13) 0.0206(6) Uani 1 1 d . . . . .
H57 H 0.796639 0.127475 -0.007791 0.025 Uiso 1 1 calc R U . . .
C58 C 0.7592(3) 0.23310(19) 0.02262(13) 0.0179(6) Uani 1 1 d . . . . .
C59 C 0.7455(2) 0.26823(19) 0.07124(13) 0.0174(6) Uani 1 1 d . . . . .
C60 C 0.7633(3) 0.2141(2) 0.12318(13) 0.0201(6) Uani 1 1 d . . . . .
H60 H 0.756753 0.235381 0.155810 0.024 Uiso 1 1 calc R U . . .
C61 C 0.7909(3) 0.1281(2) 0.12629(13) 0.0229(6) Uani 1 1 d . . . . .
H61 H 0.802621 0.092452 0.161262 0.027 Uiso 1 1 calc R U . . .
C62 C 0.7107(2) 0.35986(19) 0.05752(12) 0.0166(6) Uani 1 1 d . . . . .
C63 C 0.6925(2) 0.39541(19) 0.00214(12) 0.0159(6) Uani 1 1 d . . . . .
C64 C 0.6604(2) 0.48636(18) -0.01295(12) 0.0154(6) Uani 1 1 d . . . . .
C65 C 0.6546(2) 0.52378(19) 0.03583(12) 0.0165(6) Uani 1 1 d . . . . .
C66 C 0.6237(3) 0.60836(19) 0.03096(13) 0.0175(6) Uani 1 1 d . . . . .
H66 H 0.619847 0.631688 0.062639 0.021 Uiso 1 1 calc R U . . .
C67 C 0.5971(3) 0.66147(19) -0.02331(13) 0.0176(6) Uani 1 1 d . . . . .
C68 C 0.6040(2) 0.62473(19) -0.07182(12) 0.0168(6) Uani 1 1 d . . . . .
C69 C 0.6358(2) 0.53582(19) -0.06524(12) 0.0169(6) Uani 1 1 d . . . . .
H69 H 0.639866 0.511367 -0.096422 0.020 Uiso 1 1 calc R U . . .
C70 C 0.5763(3) 0.6779(2) -0.12502(13) 0.0195(6) Uani 1 1 d . . . . .
H70 H 0.581302 0.654639 -0.156791 0.023 Uiso 1 1 calc R U . . .
C71 C 0.5424(3) 0.7629(2) -0.13019(14) 0.0228(7) Uani 1 1 d . . . . .
H71 H 0.523866 0.797004 -0.165358 0.027 Uiso 1 1 calc R U . . .
C72 C 0.5352(3) 0.7991(2) -0.08249(14) 0.0234(7) Uani 1 1 d . . . . .
H72 H 0.511512 0.857000 -0.086433 0.028 Uiso 1 1 calc R U . . .
C73 C 0.5628(3) 0.7499(2) -0.03048(14) 0.0233(7) Uani 1 1 d . . . . .
H73 H 0.558918 0.774745 0.000501 0.028 Uiso 1 1 calc R U . . .
C74 C 0.8787(3) 0.32407(18) -0.07023(12) 0.0163(6) Uani 1 1 d . . . . .
C75 C 0.8987(3) 0.3287(2) -0.12749(13) 0.0216(6) Uani 1 1 d . . . . .
H75 H 0.835090 0.327185 -0.149930 0.026 Uiso 1 1 calc R U . . .
C76 C 1.0125(3) 0.3357(2) -0.15179(13) 0.0218(6) Uani 1 1 d . . . . .
H76 H 1.025298 0.338888 -0.190146 0.026 Uiso 1 1 calc R U . . .
C77 C 1.1068(3) 0.3379(2) -0.11766(13) 0.0215(6) Uani 1 1 d . . . . .
C78 C 1.0879(3) 0.3334(2) -0.05997(13) 0.0222(6) Uani 1 1 d . . . . .
H78 H 1.151463 0.334882 -0.037529 0.027 Uiso 1 1 calc R U . . .
C79 C 0.9751(3) 0.32664(19) -0.03651(13) 0.0193(6) Uani 1 1 d . . . . .
H79 H 0.962474 0.323778 0.001833 0.023 Uiso 1 1 calc R U . . .
C80 C 1.2452(3) 0.3527(3) -0.19567(14) 0.0332(8) Uani 1 1 d . . . . .
H80A H 1.238846 0.302536 -0.207249 0.050 Uiso 1 1 calc R U . . .
H80B H 1.326458 0.361633 -0.203890 0.050 Uiso 1 1 calc R U . . .
H80C H 1.185784 0.399519 -0.215470 0.050 Uiso 1 1 calc R U . . .
C81 C 0.8398(3) 0.44078(19) 0.12240(12) 0.0169(6) Uani 1 1 d . . . . .
C82 C 0.9409(3) 0.44584(19) 0.08592(13) 0.0197(6) Uani 1 1 d . . . . .
H82 H 0.932220 0.448010 0.047878 0.024 Uiso 1 1 calc R U . . .
C83 C 1.0525(3) 0.44760(19) 0.10596(13) 0.0194(6) Uani 1 1 d . . . . .
H83 H 1.119228 0.449932 0.081568 0.023 Uiso 1 1 calc R U . . .
C84 C 1.0660(3) 0.44589(19) 0.16293(13) 0.0199(6) Uani 1 1 d . . . . .
C85 C 0.9672(3) 0.4411(2) 0.20005(13) 0.0217(6) Uani 1 1 d . . . . .
H85 H 0.975919 0.439913 0.237951 0.026 Uiso 1 1 calc R U . . .
C86 C 0.8551(3) 0.4381(2) 0.17932(13) 0.0211(6) Uani 1 1 d . . . . .
H86 H 0.788974 0.434340 0.203896 0.025 Uiso 1 1 calc R U . . .
C87 C 1.1955(3) 0.4536(3) 0.23558(16) 0.0372(9) Uani 1 1 d . . . . .
H87A H 1.136908 0.500989 0.244836 0.056 Uiso 1 1 calc R U . . .
H87B H 1.277449 0.459374 0.240389 0.056 Uiso 1 1 calc R U . . .
H87C H 1.183045 0.403252 0.259802 0.056 Uiso 1 1 calc R U . . .
C88 C 0.6398(6) 0.0242(4) 0.2641(2) 0.0710(16) Uani 1 1 d . . . . .
H88A H 0.630981 0.039879 0.224101 0.106 Uiso 1 1 calc R U . . .
H88B H 0.608959 -0.025069 0.277782 0.106 Uiso 1 1 calc R U . . .
H88C H 0.725280 0.012758 0.273505 0.106 Uiso 1 1 calc R U . . .
C89 C 0.5682(5) 0.0947(3) 0.2907(2) 0.0618(14) Uani 1 1 d . . . . .
H89A H 0.483342 0.110764 0.278299 0.074 Uiso 1 1 calc R U . . .
H89B H 0.569035 0.077358 0.331209 0.074 Uiso 1 1 calc R U . . .
C90 C 0.5605(4) 0.2392(3) 0.28249(17) 0.0505(12) Uani 1 1 d . . . . .
C91 C 0.6317(5) 0.3045(3) 0.26670(19) 0.0546(12) Uani 1 1 d . . . . .
H91A H 0.614521 0.332591 0.228473 0.082 Uiso 1 1 calc R U . . .
H91B H 0.718057 0.278930 0.270560 0.082 Uiso 1 1 calc R U . . .
H91C H 0.608669 0.344261 0.290816 0.082 Uiso 1 1 calc R U . . .
C92 C 0.5313(5) 0.8219(3) 0.1116(2) 0.0594(14) Uani 1 1 d . . . . .
H92A H 0.462046 0.838615 0.086879 0.089 Uiso 1 1 calc R U . . .
H92B H 0.572080 0.764697 0.111436 0.089 Uiso 1 1 calc R U . . .
H92C H 0.587669 0.857162 0.099214 0.089 Uiso 1 1 calc R U . . .
C93 C 0.4886(5) 0.8298(3) 0.1687(2) 0.0599(14) Uani 1 1 d . . . . .
H93A H 0.426068 0.798246 0.180394 0.072 Uiso 1 1 calc R U . . .
H93B H 0.556684 0.807892 0.194690 0.072 Uiso 1 1 calc R U . . .
C94 C 0.3853(4) 0.9369(3) 0.21605(17) 0.0421(10) Uani 1 1 d . . . . .
C95 C 0.3303(4) 1.0274(3) 0.21076(19) 0.0465(10) Uani 1 1 d . . . . .
H95A H 0.249541 1.040539 0.194997 0.070 Uiso 1 1 calc R U . . .
H95B H 0.381142 1.058853 0.186707 0.070 Uiso 1 1 calc R U . . .
H95C H 0.324484 1.041632 0.247145 0.070 Uiso 1 1 calc R U . . .
C96 C 0.3231(9) 1.0001(5) 0.3941(4) 0.119(3) Uani 1 1 d . . . . .
H96A H 0.357118 0.969529 0.365422 0.178 Uiso 1 1 calc R U . . .
H96B H 0.321155 1.058418 0.380843 0.178 Uiso 1 1 calc R U . . .
H96C H 0.240880 0.993346 0.403038 0.178 Uiso 1 1 calc R U . . .
C97 C 0.3918(19) 0.9713(6) 0.4394(5) 0.272(12) Uani 1 1 d . . . . .
H97A H 0.376479 1.013121 0.462608 0.326 Uiso 1 1 calc R U . . .
H97B H 0.477957 0.961443 0.428335 0.326 Uiso 1 1 calc R U . . .
C99 C 0.4020(5) 0.7832(3) 0.5469(2) 0.0571(12) Uani 1 1 d . . . . .
H99A H 0.440968 0.767643 0.582864 0.086 Uiso 1 1 calc R U . . .
H99B H 0.448336 0.749353 0.522096 0.086 Uiso 1 1 calc R U . . .
H99C H 0.319883 0.774511 0.551042 0.086 Uiso 1 1 calc R U . . .
C100 C 0.3701(4) 0.2178(3) 0.6565(2) 0.0559(14) Uani 1 1 d . . . . .
H02A H 0.408320 0.221865 0.689813 0.084 Uiso 1 1 calc R U . . .
H02B H 0.410088 0.166266 0.645309 0.084 Uiso 1 1 calc R U . . .
H02C H 0.284633 0.218783 0.664062 0.084 Uiso 1 1 calc R U . . .
C98 C 0.3972(7) 0.8697(4) 0.5239(3) 0.0789(18) Uani 1 1 d . . . . .
 
 
_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 1.490(2) . ?
P1 C31 1.797(3) . ?
P1 C15 1.812(3) . ?
P1 C20 1.819(3) . ?
P2 O2 1.492(2) . ?
P2 C38 1.795(3) . ?
P2 C22 1.810(3) . ?
P2 C19 1.813(3) . ?
P3 O5 1.490(2) . ?
P3 C74 1.787(3) . ?
P3 C58 1.811(3) . ?
P3 C63 1.815(3) . ?
P4 O6 1.493(2) . ?
P4 C81 1.791(3) . ?
P4 C65 1.818(3) . ?
P4 C62 1.826(3) . ?
N1 C1 1.416(4) . ?
N1 C13 1.418(4) . ?
N1 C7 1.431(4) . ?
N2 C56 1.402(4) . ?
N2 C50 1.427(4) . ?
N2 C44 1.440(4) . ?
O3 C34 1.361(4) . ?
O3 C37 1.435(5) . ?
O4 C41 1.367(4) . ?
O4 C100 1.420(5) . ?
O7 C77 1.362(4) . ?
O7 C80 1.432(4) . ?
O8 C84 1.361(4) . ?
O8 C87 1.436(4) . ?
O9 C90 1.209(6) . ?
O10 C90 1.355(6) . ?
O10 C89 1.441(6) . ?
O11 C94 1.189(5) . ?
O12 C94 1.331(5) . ?
O12 C93 1.451(5) . ?
O13 C98 1.293(8) . ?
O13 C97 1.447(11) . ?
O14 C98 1.158(7) . ?
O1W H112 0.842(19) . ?
O1W H212 0.844(19) . ?
O2W H113 0.87(6) . ?
O2W H213 0.92(7) . ?
C1 C2 1.383(5) . ?
C1 C6 1.397(5) . ?
C2 C3 1.390(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.387(5) . ?
C7 C8 1.394(5) . ?
C8 C9 1.389(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.401(5) . ?
C13 C18 1.404(5) . ?
C14 C15 1.382(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.406(4) . ?
C16 C17 1.384(5) . ?
C16 C19 1.472(4) . ?
C17 C18 1.392(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.359(4) . ?
C20 C21 1.466(4) . ?
C21 C26 1.368(4) . ?
C21 C22 1.435(4) . ?
C22 C23 1.366(4) . ?
C23 C24 1.419(5) . ?
C23 H23 0.9300 . ?
C24 C30 1.419(4) . ?
C24 C25 1.431(4) . ?
C25 C27 1.408(5) . ?
C25 C26 1.431(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.377(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.412(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.364(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.384(5) . ?
C31 C32 1.400(4) . ?
C32 C33 1.383(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.385(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.385(5) . ?
C35 C36 1.392(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.382(5) . ?
C38 C43 1.399(4) . ?
C39 C40 1.386(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.383(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.388(5) . ?
C42 C43 1.382(4) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C49 1.377(6) . ?
C44 C45 1.400(7) . ?
C45 C46 1.382(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.362(14) . ?
C46 H46 0.9300 . ?
C47 C48 1.372(14) . ?
C47 H47 0.9300 . ?
C48 C49 1.416(9) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.393(5) . ?
C50 C55 1.395(4) . ?
C51 C52 1.382(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.380(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.389(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.386(5) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C61 1.407(4) . ?
C56 C57 1.411(4) . ?
C57 C58 1.368(4) . ?
C57 H57 0.9300 . ?
C58 C59 1.415(4) . ?
C59 C60 1.390(4) . ?
C59 C62 1.464(4) . ?
C60 C61 1.388(5) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C63 1.363(4) . ?
C63 C64 1.454(4) . ?
C64 C69 1.371(4) . ?
C64 C65 1.447(4) . ?
C65 C66 1.360(4) . ?
C66 C67 1.435(4) . ?
C66 H66 0.9300 . ?
C67 C73 1.417(4) . ?
C67 C68 1.433(4) . ?
C68 C70 1.416(4) . ?
C68 C69 1.425(4) . ?
C69 H69 0.9300 . ?
C70 C71 1.366(5) . ?
C70 H70 0.9300 . ?
C71 C72 1.410(5) . ?
C71 H71 0.9300 . ?
C72 C73 1.368(5) . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
C74 C75 1.390(4) . ?
C74 C79 1.406(4) . ?
C75 C76 1.393(4) . ?
C75 H75 0.9300 . ?
C76 C77 1.391(4) . ?
C76 H76 0.9300 . ?
C77 C78 1.399(4) . ?
C78 C79 1.374(4) . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 C86 1.398(4) . ?
C81 C82 1.405(4) . ?
C82 C83 1.376(4) . ?
C82 H82 0.9300 . ?
C83 C84 1.399(4) . ?
C83 H83 0.9300 . ?
C84 C85 1.394(4) . ?
C85 C86 1.394(4) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 C89 1.506(8) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 C91 1.480(7) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 C93 1.467(7) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C94 C95 1.477(6) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 C97 1.319(12) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C99 C98 1.432(8) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 H02A 0.9600 . ?
C100 H02B 0.9600 . ?
C100 H02C 0.9600 . ?
 
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 112.67(14) . . ?
O1 P1 C15 116.77(13) . . ?
C31 P1 C15 107.75(14) . . ?
O1 P1 C20 120.11(13) . . ?
C31 P1 C20 105.68(13) . . ?
C15 P1 C20 91.45(14) . . ?
O2 P2 C38 112.03(14) . . ?
O2 P2 C22 119.74(13) . . ?
C38 P2 C22 107.52(14) . . ?
O2 P2 C19 118.55(13) . . ?
C38 P2 C19 104.92(14) . . ?
C22 P2 C19 91.59(14) . . ?
O5 P3 C74 113.40(13) . . ?
O5 P3 C58 116.51(14) . . ?
C74 P3 C58 107.57(14) . . ?
O5 P3 C63 120.49(13) . . ?
C74 P3 C63 104.83(13) . . ?
C58 P3 C63 91.39(14) . . ?
O6 P4 C81 111.66(13) . . ?
O6 P4 C65 118.06(13) . . ?
C81 P4 C65 108.54(14) . . ?
O6 P4 C62 117.26(13) . . ?
C81 P4 C62 107.62(13) . . ?
C65 P4 C62 91.81(14) . . ?
C1 N1 C13 121.5(3) . . ?
C1 N1 C7 120.4(3) . . ?
C13 N1 C7 118.1(3) . . ?
C56 N2 C50 121.2(3) . . ?
C56 N2 C44 119.5(3) . . ?
C50 N2 C44 117.3(3) . . ?
C34 O3 C37 118.4(3) . . ?
C41 O4 C100 117.8(3) . . ?
C77 O7 C80 117.7(3) . . ?
C84 O8 C87 117.7(3) . . ?
C90 O10 C89 116.1(4) . . ?
C94 O12 C93 116.8(4) . . ?
C98 O13 C97 120.4(7) . . ?
H112 O1W H212 101(4) . . ?
H113 O2W H213 100(5) . . ?
C2 C1 C6 118.7(3) . . ?
C2 C1 N1 121.1(3) . . ?
C6 C1 N1 120.1(3) . . ?
C1 C2 C3 120.7(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.0(4) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C12 C7 C8 119.4(3) . . ?
C12 C7 N1 120.4(3) . . ?
C8 C7 N1 120.2(3) . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.4(3) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C18 119.0(3) . . ?
C14 C13 N1 119.3(3) . . ?
C18 C13 N1 121.6(3) . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 121.6(3) . . ?
C14 C15 P1 127.9(2) . . ?
C16 C15 P1 110.5(2) . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 C19 128.8(3) . . ?
C15 C16 C19 111.8(3) . . ?
C16 C17 C18 119.4(3) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C13 121.4(3) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
C20 C19 C16 116.4(3) . . ?
C20 C19 P2 110.3(2) . . ?
C16 C19 P2 132.7(2) . . ?
C19 C20 C21 116.3(3) . . ?
C19 C20 P1 109.5(2) . . ?
C21 C20 P1 133.5(2) . . ?
C26 C21 C22 120.7(3) . . ?
C26 C21 C20 127.8(3) . . ?
C22 C21 C20 111.5(3) . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 P2 129.1(2) . . ?
C21 C22 P2 110.0(2) . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C30 122.2(3) . . ?
C23 C24 C25 119.3(3) . . ?
C30 C24 C25 118.5(3) . . ?
C27 C25 C24 119.0(3) . . ?
C27 C25 C26 121.4(3) . . ?
C24 C25 C26 119.6(3) . . ?
C21 C26 C25 119.5(3) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C28 C27 C25 120.9(3) . . ?
C28 C27 H27 119.6 . . ?
C25 C27 H27 119.6 . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C24 121.2(3) . . ?
C29 C30 H30 119.4 . . ?
C24 C30 H30 119.4 . . ?
C36 C31 C32 118.2(3) . . ?
C36 C31 P1 119.5(2) . . ?
C32 C31 P1 122.3(2) . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.8(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
O3 C34 C35 124.2(3) . . ?
O3 C34 C33 116.3(3) . . ?
C35 C34 C33 119.5(3) . . ?
C34 C35 C36 119.5(3) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 121.6(3) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 118.2(3) . . ?
C39 C38 P2 118.4(2) . . ?
C43 C38 P2 123.4(2) . . ?
C38 C39 C40 121.5(3) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C39 C40 C41 119.3(3) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
O4 C41 C40 124.4(3) . . ?
O4 C41 C42 115.1(3) . . ?
C40 C41 C42 120.5(3) . . ?
C43 C42 C41 119.3(3) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C42 C43 C38 121.1(3) . . ?
C42 C43 H43 119.5 . . ?
C38 C43 H43 119.5 . . ?
C49 C44 C45 121.1(4) . . ?
C49 C44 N2 119.9(4) . . ?
C45 C44 N2 118.9(4) . . ?
C46 C45 C44 119.2(6) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C47 C46 C45 120.5(8) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 120.8(6) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C49 120.3(7) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C44 C49 C48 118.1(6) . . ?
C44 C49 H49 121.0 . . ?
C48 C49 H49 121.0 . . ?
C51 C50 C55 118.9(3) . . ?
C51 C50 N2 120.8(3) . . ?
C55 C50 N2 120.3(3) . . ?
C52 C51 C50 120.1(3) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C53 C52 C51 121.2(3) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C52 C53 C54 119.1(3) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 H53 120.5 . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C50 120.4(3) . . ?
C54 C55 H55 119.8 . . ?
C50 C55 H55 119.8 . . ?
N2 C56 C61 120.3(3) . . ?
N2 C56 C57 121.3(3) . . ?
C61 C56 C57 118.5(3) . . ?
C58 C57 C56 119.2(3) . . ?
C58 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
C57 C58 C59 122.6(3) . . ?
C57 C58 P3 127.1(2) . . ?
C59 C58 P3 110.4(2) . . ?
C60 C59 C58 118.2(3) . . ?
C60 C59 C62 129.9(3) . . ?
C58 C59 C62 111.9(3) . . ?
C59 C60 C61 119.9(3) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 C56 121.6(3) . . ?
C60 C61 H61 119.2 . . ?
C56 C61 H61 119.2 . . ?
C63 C62 C59 116.1(3) . . ?
C63 C62 P4 109.5(2) . . ?
C59 C62 P4 134.3(2) . . ?
C62 C63 C64 117.4(3) . . ?
C62 C63 P3 109.9(2) . . ?
C64 C63 P3 132.2(2) . . ?
C69 C64 C65 120.4(3) . . ?
C69 C64 C63 128.0(3) . . ?
C65 C64 C63 111.6(3) . . ?
C66 C65 C64 120.9(3) . . ?
C66 C65 P4 129.4(2) . . ?
C64 C65 P4 109.7(2) . . ?
C65 C66 C67 119.7(3) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 H66 120.2 . . ?
C73 C67 C68 118.6(3) . . ?
C73 C67 C66 121.8(3) . . ?
C68 C67 C66 119.6(3) . . ?
C70 C68 C69 121.6(3) . . ?
C70 C68 C67 119.0(3) . . ?
C69 C68 C67 119.3(3) . . ?
C64 C69 C68 120.0(3) . . ?
C64 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C71 C70 C68 120.7(3) . . ?
C71 C70 H70 119.6 . . ?
C68 C70 H70 119.6 . . ?
C70 C71 C72 120.3(3) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 H71 119.8 . . ?
C73 C72 C71 120.6(3) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C72 C73 C67 120.7(3) . . ?
C72 C73 H73 119.6 . . ?
C67 C73 H73 119.6 . . ?
C75 C74 C79 119.3(3) . . ?
C75 C74 P3 120.4(2) . . ?
C79 C74 P3 120.4(2) . . ?
C74 C75 C76 121.0(3) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C75 C76 C77 118.8(3) . . ?
C75 C76 H76 120.6 . . ?
C77 C76 H76 120.6 . . ?
O7 C77 C76 124.1(3) . . ?
O7 C77 C78 115.2(3) . . ?
C76 C77 C78 120.8(3) . . ?
C79 C78 C77 119.9(3) . . ?
C79 C78 H78 120.1 . . ?
C77 C78 H78 120.1 . . ?
C78 C79 C74 120.3(3) . . ?
C78 C79 H79 119.9 . . ?
C74 C79 H79 119.9 . . ?
O7 C80 H80A 109.5 . . ?
O7 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O7 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C86 C81 C82 118.5(3) . . ?
C86 C81 P4 118.9(2) . . ?
C82 C81 P4 122.5(2) . . ?
C83 C82 C81 120.6(3) . . ?
C83 C82 H82 119.7 . . ?
C81 C82 H82 119.7 . . ?
C82 C83 C84 120.2(3) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
O8 C84 C85 124.0(3) . . ?
O8 C84 C83 115.6(3) . . ?
C85 C84 C83 120.4(3) . . ?
C84 C85 C86 118.8(3) . . ?
C84 C85 H85 120.6 . . ?
C86 C85 H85 120.6 . . ?
C85 C86 C81 121.4(3) . . ?
C85 C86 H86 119.3 . . ?
C81 C86 H86 119.3 . . ?
O8 C87 H87A 109.5 . . ?
O8 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
O8 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O10 C89 C88 107.2(4) . . ?
O10 C89 H89A 110.3 . . ?
C88 C89 H89A 110.3 . . ?
O10 C89 H89B 110.3 . . ?
C88 C89 H89B 110.3 . . ?
H89A C89 H89B 108.5 . . ?
O9 C90 O10 122.8(5) . . ?
O9 C90 C91 125.7(5) . . ?
O10 C90 C91 111.5(4) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C92 H92A 109.5 . . ?
C93 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C93 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O12 C93 C92 108.1(4) . . ?
O12 C93 H93A 110.1 . . ?
C92 C93 H93A 110.1 . . ?
O12 C93 H93B 110.1 . . ?
C92 C93 H93B 110.1 . . ?
H93A C93 H93B 108.4 . . ?
O11 C94 O12 122.5(4) . . ?
O11 C94 C95 124.7(4) . . ?
O12 C94 C95 112.7(4) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C97 C96 H96A 109.5 . . ?
C97 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C97 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C96 C97 O13 112.0(10) . . ?
C96 C97 H97A 109.2 . . ?
O13 C97 H97A 109.2 . . ?
C96 C97 H97B 109.2 . . ?
O13 C97 H97B 109.2 . . ?
H97A C97 H97B 107.9 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O4 C100 H02A 109.5 . . ?
O4 C100 H02B 109.5 . . ?
H02A C100 H02B 109.5 . . ?
O4 C100 H02C 109.5 . . ?
H02A C100 H02C 109.5 . . ?
H02B C100 H02C 109.5 . . ?
O14 C98 O13 117.2(7) . . ?
O14 C98 C99 127.1(7) . . ?
O13 C98 C99 115.1(6) . . ?
 
_refine_diff_density_max    1.075
_refine_diff_density_min   -0.678
_refine_diff_density_rms    0.073



