 
data_4bp 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C97 H128 F6 N7 O18 P' 
_chemical_formula_weight          1825.03 
 
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' 
 'F'  'F'   0.0171   0.0103 
 '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' 
 
_symmetry_cell_setting           'Monoclinic'
_symmetry_space_group_name_H-M   'P2(1)/c  '
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    24.434(4) 
_cell_length_b                    20.026(3) 
_cell_length_c                    23.779(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  118.706(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      10205(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     123(2) 
_cell_measurement_reflns_used    7129
_cell_measurement_theta_min        2.20
_cell_measurement_theta_max       22.21

_exptl_crystal_description       '?'
_exptl_crystal_colour            '?'
_exptl_crystal_size_max           0.28 
_exptl_crystal_size_mid           0.21 
_exptl_crystal_size_min           0.18 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.188 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3888 
_exptl_absorpt_coefficient_mu     0.103 
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9716
_exptl_absorpt_correction_T_max   0.9816
_exptl_absorpt_process_details    sadabs
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       123(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number             48435 
_diffrn_reflns_av_R_equivalents   0.0643 
_diffrn_reflns_av_sigmaI/netI     0.0840 
_diffrn_reflns_limit_h_min        -29 
_diffrn_reflns_limit_h_max        29 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        23 
_diffrn_reflns_limit_l_min        -28 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          1.41 
_diffrn_reflns_theta_max          25.10 
_reflns_number_total              17763 
_reflns_number_gt                 8884 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection      'Bruker SMART'
_computing_cell_refinement      'Bruker SMART'
_computing_data_reduction       'Bruker SAINT'
_computing_structure_solution   'Bruker SHELXTL'
_computing_structure_refinement 'Bruker SHELXTL'
_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)+(0.1500P)²+0.2019P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          17763 
_refine_ls_number_parameters      1263 
_refine_ls_number_restraints      2166 
_refine_ls_R_factor_all           0.1696 
_refine_ls_R_factor_gt            0.1058 
_refine_ls_wR_factor_ref          0.3133 
_refine_ls_wR_factor_gt           0.2825 
_refine_ls_goodness_of_fit_ref    1.165 
_refine_ls_restrained_S_all       1.173 
_refine_ls_shift/su_max           0.004 
_refine_ls_shift/su_mean          0.001 
 
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 
C1 C -0.0977(2) 0.2555(3) 0.4797(2) 0.0589(13) Uani 1 1 d U . . 
H1A H -0.0592 0.2706 0.5168 0.088 Uiso 1 1 calc R . . 
H1B H -0.1324 0.2841 0.4744 0.088 Uiso 1 1 calc R . . 
H1C H -0.0930 0.2581 0.4410 0.088 Uiso 1 1 calc R . . 
C2 C -0.1107(2) 0.1852(3) 0.4899(2) 0.0556(13) Uani 1 1 d U . . 
H2A H -0.1134 0.1821 0.5300 0.067 Uiso 1 1 calc R . . 
H2B H -0.1514 0.1711 0.4540 0.067 Uiso 1 1 calc R . . 
C3 C -0.0127(2) 0.1230(2) 0.5512(2) 0.0485(11) Uani 1 1 d U . . 
H3 H -0.0132 0.1360 0.5894 0.058 Uiso 1 1 calc R . . 
C4 C -0.0613(2) 0.1187(2) 0.4407(2) 0.0445(11) Uani 1 1 d U . . 
H4 H -0.0960 0.1290 0.4003 0.053 Uiso 1 1 calc R . . 
C5 C 0.0368(2) 0.0876(2) 0.5556(2) 0.0455(11) Uani 1 1 d U . . 
H5 H 0.0703 0.0767 0.5966 0.055 Uiso 1 1 calc R . . 
C6 C -0.0146(2) 0.0835(2) 0.44223(19) 0.0442(11) Uani 1 1 d U . . 
H6 H -0.0171 0.0689 0.4031 0.053 Uiso 1 1 calc R . . 
C7 C 0.03844(19) 0.0673(2) 0.50053(18) 0.0411(10) Uani 1 1 d U . . 
C8 C 0.0913(2) 0.0307(2) 0.5041(2) 0.0453(11) Uani 1 1 d U . . 
C9 C 0.1406(2) 0.0103(3) 0.5624(2) 0.0592(13) Uani 1 1 d U . . 
H9 H 0.1404 0.0217 0.6010 0.071 Uiso 1 1 calc R . . 
C10 C 0.0944(2) 0.0132(3) 0.4483(2) 0.0554(13) Uani 1 1 d U . . 
H10 H 0.0619 0.0267 0.4076 0.066 Uiso 1 1 calc R . . 
C11 C 0.1904(3) -0.0266(3) 0.5655(3) 0.0743(16) Uani 1 1 d U . . 
H11 H 0.2234 -0.0405 0.6057 0.089 Uiso 1 1 calc R . . 
C12 C 0.1437(3) -0.0231(3) 0.4517(3) 0.0674(15) Uani 1 1 d U . . 
H12 H 0.1451 -0.0348 0.4137 0.081 Uiso 1 1 calc R . . 
C1A C 0.2248(3) 0.6813(3) 0.2317(2) 0.0567(13) Uani 1 1 d U . . 
C2A C -0.0264(3) 0.7116(2) 0.1135(2) 0.0489(11) Uani 1 1 d U . . 
C3A C 0.1565(3) 0.6869(2) 0.2825(2) 0.0528(12) Uani 1 1 d U . . 
C4A C 0.1574(3) 0.6878(2) 0.3416(2) 0.0579(13) Uani 1 1 d U . . 
C5A C 0.1028(3) 0.6890(3) 0.3445(2) 0.0623(14) Uani 1 1 d U . . 
H5A H 0.1040 0.6881 0.3850 0.075 Uiso 1 1 calc R . . 
C6A C 0.0450(3) 0.6915(2) 0.2884(2) 0.0565(13) Uani 1 1 d U . . 
C7A C 0.0450(3) 0.6934(2) 0.2289(2) 0.0515(12) Uani 1 1 d U . . 
C8A C 0.1000(3) 0.6902(2) 0.2273(2) 0.0523(12) Uani 1 1 d U . . 
H8A H 0.0993 0.6902 0.1870 0.063 Uiso 1 1 calc R . . 
C9A C 0.2191(3) 0.6938(3) 0.4546(2) 0.0808(19) Uani 1 1 d U . . 
H9A1 H 0.1997 0.7364 0.4555 0.121 Uiso 1 1 calc R . . 
H9A2 H 0.2627 0.6937 0.4884 0.121 Uiso 1 1 calc R . . 
H9A3 H 0.1967 0.6571 0.4619 0.121 Uiso 1 1 calc R . . 
C10A C -0.0110(3) 0.6978(3) 0.3455(2) 0.0731(17) Uani 1 1 d U . . 
H10A H 0.0125 0.6607 0.3737 0.110 Uiso 1 1 calc R . . 
H10B H -0.0541 0.6967 0.3380 0.110 Uiso 1 1 calc R . . 
H10C H 0.0084 0.7402 0.3659 0.110 Uiso 1 1 calc R . . 
C11A C -0.0908(2) 0.7010(2) 0.0593(2) 0.0494(11) Uani 1 1 d U . . 
C12A C -0.1433(2) 0.6755(2) 0.0614(2) 0.0529(12) Uani 1 1 d U . . 
C13A C -0.1976(2) 0.6628(3) 0.0057(2) 0.0540(12) Uani 1 1 d U . . 
H13A H -0.2333 0.6471 0.0076 0.065 Uiso 1 1 calc R . . 
C14A C -0.2005(2) 0.6731(3) -0.0545(2) 0.0516(12) Uani 1 1 d U . . 
C15A C -0.1488(2) 0.6977(2) -0.0577(2) 0.0417(10) Uani 1 1 d U . . 
C16A C -0.0969(2) 0.7116(2) -0.00082(19) 0.0406(10) Uani 1 1 d U . . 
H16A H -0.0621 0.7301 -0.0028 0.049 Uiso 1 1 calc R . . 
C17A C -0.1870(3) 0.6342(3) 0.1249(3) 0.0803(18) Uani 1 1 d U . . 
H17A H -0.2034 0.5956 0.0954 0.096 Uiso 1 1 calc R . . 
H17B H -0.2214 0.6667 0.1130 0.096 Uiso 1 1 calc R . . 
C18A C -0.1624(3) 0.6100(3) 0.1965(3) 0.0767(16) Uani 1 1 d U . . 
H18A H -0.1437 0.6495 0.2253 0.092 Uiso 1 1 calc R . . 
C19A C -0.1107(4) 0.5571(3) 0.2146(3) 0.095(2) Uani 1 1 d U . . 
H19A H -0.1286 0.5166 0.1881 0.114 Uiso 1 1 calc R . . 
H19B H -0.0780 0.5748 0.2054 0.114 Uiso 1 1 calc R . . 
C20A C -0.0819(4) 0.5387(4) 0.2845(3) 0.116(3) Uani 1 1 d U . . 
H20A H -0.0770 0.5790 0.3099 0.174 Uiso 1 1 calc R . . 
H20B H -0.0409 0.5183 0.2983 0.174 Uiso 1 1 calc R . . 
H20C H -0.1090 0.5069 0.2907 0.174 Uiso 1 1 calc R . . 
C21A C -0.2155(4) 0.5863(4) 0.2043(3) 0.100(2) Uani 1 1 d U . . 
H21A H -0.1994 0.5660 0.2473 0.120 Uiso 1 1 calc R . . 
H21B H -0.2378 0.5510 0.1721 0.120 Uiso 1 1 calc R . . 
C22A C -0.2622(4) 0.6421(4) 0.1965(4) 0.109(2) Uani 1 1 d U . . 
H22A H -0.2431 0.6724 0.2333 0.164 Uiso 1 1 calc R . . 
H22B H -0.2999 0.6223 0.1942 0.164 Uiso 1 1 calc R . . 
H22C H -0.2733 0.6671 0.1570 0.164 Uiso 1 1 calc R . . 
C23A C -0.3073(3) 0.6342(4) -0.1085(3) 0.098(2) Uani 1 1 d U . . 
H23A H -0.3209 0.6669 -0.0865 0.118 Uiso 1 1 calc R . . 
H23B H -0.2983 0.5913 -0.0851 0.118 Uiso 1 1 calc R . . 
C24A C -0.3559(3) 0.6253(5) -0.1750(4) 0.121(3) Uani 1 1 d DU . . 
H24A H -0.3522 0.6650 -0.1985 0.145 Uiso 1 1 calc R . . 
C25A C -0.4205(4) 0.6291(8) -0.1828(6) 0.197(5) Uani 1 1 d DU . . 
H25A H -0.4211 0.6617 -0.1518 0.236 Uiso 1 1 calc R . . 
H25B H -0.4323 0.5849 -0.1733 0.236 Uiso 1 1 calc R . . 
C26A C -0.4674(4) 0.6498(7) -0.2499(5) 0.196(5) Uani 1 1 d DU . . 
H26A H -0.4774 0.6114 -0.2788 0.295 Uiso 1 1 calc R . . 
H26B H -0.4497 0.6856 -0.2643 0.295 Uiso 1 1 calc R . . 
H26C H -0.5055 0.6657 -0.2503 0.295 Uiso 1 1 calc R . . 
C27A C -0.3428(4) 0.5675(5) -0.2044(4) 0.132(3) Uani 1 1 d DU . . 
H27A H -0.2991 0.5714 -0.1960 0.158 Uiso 1 1 calc R . . 
H27B H -0.3698 0.5711 -0.2514 0.158 Uiso 1 1 calc R . . 
C28A C -0.3508(5) 0.5000(5) -0.1851(5) 0.168(4) Uani 1 1 d DU . . 
H28A H -0.3138 0.4879 -0.1449 0.251 Uiso 1 1 calc R . . 
H28B H -0.3564 0.4680 -0.2186 0.251 Uiso 1 1 calc R . . 
H28C H -0.3876 0.4992 -0.1788 0.251 Uiso 1 1 calc R . . 
C29A C -0.1415(2) 0.7072(2) -0.1168(2) 0.0438(11) Uani 1 1 d U . . 
C30A C -0.00835(18) 0.6442(2) -0.24076(18) 0.0350(9) Uani 1 1 d U . . 
C31A C -0.17998(18) 0.6768(2) -0.22934(19) 0.0401(10) Uani 1 1 d U . . 
C32A C -0.23514(19) 0.6768(2) -0.2867(2) 0.0454(11) Uani 1 1 d U . . 
C33A C -0.23393(18) 0.6730(2) -0.34508(19) 0.0438(11) Uani 1 1 d U . . 
H33A H -0.2716 0.6740 -0.3848 0.053 Uiso 1 1 calc R . . 
C34A C -0.17625(18) 0.6676(2) -0.34354(18) 0.0370(10) Uani 1 1 d U . . 
C35A C -0.12098(17) 0.6655(2) -0.28536(17) 0.0306(9) Uani 1 1 d U . . 
C36A C -0.12393(17) 0.6711(2) -0.22968(18) 0.0344(9) Uani 1 1 d U . . 
H36A H -0.0863 0.6711 -0.1900 0.041 Uiso 1 1 calc R . . 
C37A C -0.3457(2) 0.6796(4) -0.3410(3) 0.096(2) Uani 1 1 d U . . 
H37A H -0.3464 0.7169 -0.3680 0.143 Uiso 1 1 calc R . . 
H37B H -0.3807 0.6839 -0.3320 0.143 Uiso 1 1 calc R . . 
H37C H -0.3492 0.6374 -0.3633 0.143 Uiso 1 1 calc R . . 
C38A C -0.22490(19) 0.6667(3) -0.45790(19) 0.0516(13) Uani 1 1 d U . . 
H38A H -0.2509 0.6276 -0.4631 0.077 Uiso 1 1 calc R . . 
H38B H -0.2136 0.6675 -0.4923 0.077 Uiso 1 1 calc R . . 
H38C H -0.2481 0.7074 -0.4599 0.077 Uiso 1 1 calc R . . 
C39A C 0.04519(17) 0.6396(2) -0.25407(17) 0.0322(9) Uani 1 1 d U . . 
C40A C 0.04371(17) 0.6352(2) -0.31384(17) 0.0328(9) Uani 1 1 d U . . 
C41A C 0.09827(17) 0.6375(2) -0.31723(18) 0.0346(9) Uani 1 1 d U . . 
H41A H 0.0966 0.6361 -0.3580 0.041 Uiso 1 1 calc R . . 
C42A C 0.15604(17) 0.6419(2) -0.26208(18) 0.0364(10) Uani 1 1 d U . . 
C43A C 0.15883(18) 0.6417(2) -0.20252(19) 0.0406(10) Uani 1 1 d U . . 
C44A C 0.10213(17) 0.6421(2) -0.20082(19) 0.0387(10) Uani 1 1 d U . . 
H44A H 0.1037 0.6442 -0.1602 0.046 Uiso 1 1 calc R . . 
C45A C -0.01581(18) 0.6146(2) -0.42726(17) 0.0362(10) Uani 1 1 d U . . 
H45A H 0.0087 0.5741 -0.4244 0.043 Uiso 1 1 calc R . . 
H45B H 0.0018 0.6528 -0.4396 0.043 Uiso 1 1 calc R . . 
C46A C -0.08403(19) 0.6044(3) -0.47644(19) 0.0458(11) Uani 1 1 d U . . 
H46A H -0.1074 0.6440 -0.4732 0.055 Uiso 1 1 calc R . . 
C47A C -0.1122(2) 0.5437(3) -0.4635(2) 0.0566(13) Uani 1 1 d U . . 
H47A H -0.1577 0.5443 -0.4933 0.068 Uiso 1 1 calc R . . 
H47B H -0.1065 0.5474 -0.4195 0.068 Uiso 1 1 calc R . . 
C48A C -0.0872(3) 0.4771(3) -0.4695(4) 0.092(2) Uani 1 1 d U . . 
H48A H -0.0910 0.4730 -0.5123 0.138 Uiso 1 1 calc R . . 
H48B H -0.1110 0.4414 -0.4631 0.138 Uiso 1 1 calc R . . 
H48C H -0.0432 0.4735 -0.4370 0.138 Uiso 1 1 calc R . . 
C49A C -0.0891(2) 0.6068(3) -0.5436(2) 0.0617(14) Uani 1 1 d U . . 
H49A H -0.0668 0.6468 -0.5465 0.074 Uiso 1 1 calc R . . 
H49B H -0.0682 0.5670 -0.5491 0.074 Uiso 1 1 calc R . . 
C50A C -0.1549(3) 0.6088(4) -0.5970(2) 0.089(2) Uani 1 1 d U . . 
H50A H -0.1764 0.5675 -0.5968 0.133 Uiso 1 1 calc R . . 
H50B H -0.1548 0.6130 -0.6380 0.133 Uiso 1 1 calc R . . 
H50C H -0.1765 0.6471 -0.5911 0.133 Uiso 1 1 calc R . . 
C51A C 0.21148(19) 0.6458(3) -0.3229(2) 0.0505(12) Uani 1 1 d U . . 
H51A H 0.1943 0.6887 -0.3453 0.061 Uiso 1 1 calc R . . 
H51B H 0.1854 0.6091 -0.3507 0.061 Uiso 1 1 calc R . . 
C52A C 0.27764(19) 0.6377(3) -0.3098(2) 0.0510(12) Uani 1 1 d U . . 
H52A H 0.3025 0.6748 -0.2804 0.061 Uiso 1 1 calc R . . 
C53A C 0.3049(2) 0.5738(3) -0.2762(3) 0.0688(15) Uani 1 1 d U . . 
H53A H 0.3488 0.5712 -0.2673 0.083 Uiso 1 1 calc R . . 
H53B H 0.3052 0.5742 -0.2344 0.083 Uiso 1 1 calc R . . 
C54A C 0.2719(3) 0.5140(4) -0.3116(4) 0.100(2) Uani 1 1 d U . . 
H54A H 0.2286 0.5155 -0.3198 0.150 Uiso 1 1 calc R . . 
H54B H 0.2926 0.4742 -0.2863 0.150 Uiso 1 1 calc R . . 
H54C H 0.2725 0.5124 -0.3525 0.150 Uiso 1 1 calc R . . 
C55A C 0.2800(2) 0.6468(3) -0.3727(2) 0.0594(14) Uani 1 1 d U . . 
H55A H 0.2561 0.6103 -0.4024 0.071 Uiso 1 1 calc R . . 
H55B H 0.2593 0.6894 -0.3927 0.071 Uiso 1 1 calc R . . 
C56A C 0.3456(2) 0.6473(4) -0.3646(3) 0.0800(18) Uani 1 1 d U . . 
H56A H 0.3714 0.6794 -0.3311 0.120 Uiso 1 1 calc R . . 
H56B H 0.3439 0.6602 -0.4052 0.120 Uiso 1 1 calc R . . 
H56C H 0.3639 0.6026 -0.3523 0.120 Uiso 1 1 calc R . . 
C57A C 0.2151(2) 0.6436(3) -0.1386(2) 0.0704(17) Uani 1 1 d U . . 
C58A C 0.3355(2) 0.6839(3) 0.1120(2) 0.0612(14) Uani 1 1 d U . . 
C59A C 0.32598(18) 0.6696(2) -0.07443(19) 0.0401(10) Uani 1 1 d U . . 
C60A C 0.38209(19) 0.6742(3) -0.0758(2) 0.0480(12) Uani 1 1 d U . . 
C61A C 0.4379(2) 0.6788(3) -0.0196(2) 0.0606(14) Uani 1 1 d U . . 
H61A H 0.4760 0.6819 -0.0211 0.073 Uiso 1 1 calc R . . 
C62A C 0.4386(2) 0.6791(3) 0.0394(2) 0.0559(13) Uani 1 1 d U . . 
C63A C 0.3837(2) 0.6771(2) 0.0421(2) 0.0466(11) Uani 1 1 d U . . 
C64A C 0.32630(18) 0.6719(2) -0.01612(19) 0.0404(10) Uani 1 1 d U . . 
H64A H 0.2880 0.6700 -0.0149 0.048 Uiso 1 1 calc R . . 
C65A C 0.4319(2) 0.6675(3) -0.1403(3) 0.0690(16) Uani 1 1 d U . . 
H65A H 0.4564 0.7084 -0.1230 0.104 Uiso 1 1 calc R . . 
H65B H 0.4216 0.6621 -0.1852 0.104 Uiso 1 1 calc R . . 
H65C H 0.4562 0.6290 -0.1155 0.104 Uiso 1 1 calc R . . 
C66A C 0.5501(3) 0.6742(6) 0.0957(3) 0.148(4) Uani 1 1 d U . . 
H66A H 0.5514 0.6300 0.0786 0.222 Uiso 1 1 calc R . . 
H66B H 0.5850 0.6784 0.1394 0.222 Uiso 1 1 calc R . . 
H66C H 0.5536 0.7088 0.0684 0.222 Uiso 1 1 calc R . . 
C67A C 0.3456(2) 0.6789(2) 0.1791(2) 0.0529(12) Uani 1 1 d U . . 
C68A C 0.4022(3) 0.6702(3) 0.2361(2) 0.0628(14) Uani 1 1 d U B . 
C69A C 0.4002(3) 0.6653(3) 0.2947(2) 0.0673(15) Uani 1 1 d U . . 
H69A H 0.4382 0.6599 0.3335 0.081 Uiso 1 1 calc R . . 
C70A C 0.3466(3) 0.6679(3) 0.2971(2) 0.0607(13) Uani 1 1 d U . . 
C71A C 0.2886(3) 0.6779(3) 0.2396(2) 0.0594(13) Uani 1 1 d U . . 
C72A C 0.2922(3) 0.6814(3) 0.1839(2) 0.0576(13) Uani 1 1 d U . . 
H72A H 0.2540 0.6860 0.1451 0.069 Uiso 1 1 calc R . . 
C73A C 0.5115(3) 0.6478(5) 0.2872(3) 0.117(3) Uani 1 1 d U B . 
H73A H 0.5052 0.6112 0.3114 0.140 Uiso 1 1 calc R . . 
H73B H 0.5289 0.6870 0.3158 0.140 Uiso 1 1 calc R . . 
C74A C 0.5565(4) 0.6250(5) 0.2609(4) 0.129(3) Uani 1 1 d DU . . 
H74A H 0.5533 0.6594 0.2289 0.154 Uiso 1 1 calc R A 1 
C75A C 0.6233(5) 0.6239(7) 0.3124(5) 0.157(3) Uani 1 1 d U B . 
H75A H 0.6438 0.5841 0.3063 0.189 Uiso 1 1 calc R . . 
H75B H 0.6246 0.6195 0.3545 0.189 Uiso 1 1 calc R . . 
C76A C 0.6611(6) 0.6878(8) 0.3135(7) 0.222(6) Uani 1 1 d U . . 
H76A H 0.7036 0.6849 0.3496 0.333 Uiso 1 1 calc R B . 
H76B H 0.6405 0.7277 0.3183 0.333 Uiso 1 1 calc R . . 
H76C H 0.6630 0.6907 0.2733 0.333 Uiso 1 1 calc R . . 
C77A C 0.5426(17) 0.5623(16) 0.2289(16) 0.126(5) Uani 0.50 1 d PU B 1 
H77A H 0.5001 0.5631 0.1917 0.151 Uiso 0.50 1 calc PR B 1 
H77B H 0.5727 0.5527 0.2132 0.151 Uiso 0.50 1 calc PR B 1 
C78A C 0.5464(10) 0.5157(12) 0.2699(11) 0.150(6) Uani 0.50 1 d PU B 1 
H78A H 0.5885 0.5155 0.3068 0.225 Uiso 0.50 1 calc PR B 1 
H78B H 0.5375 0.4720 0.2489 0.225 Uiso 0.50 1 calc PR B 1 
H78C H 0.5159 0.5250 0.2846 0.225 Uiso 0.50 1 calc PR B 1 
C77B C 0.5267(18) 0.5591(17) 0.227(2) 0.152(8) Uani 0.50 1 d PDU B 2 
H77C H 0.5341 0.5239 0.2596 0.182 Uiso 0.50 1 calc PR B 2 
H77D H 0.4811 0.5647 0.2001 0.182 Uiso 0.50 1 calc PR B 2 
C78B C 0.5566(11) 0.5406(13) 0.1877(11) 0.184(9) Uani 0.50 1 d PDU B 2 
H78D H 0.5735 0.5808 0.1781 0.275 Uiso 0.50 1 calc PR B 2 
H78E H 0.5254 0.5202 0.1475 0.275 Uiso 0.50 1 calc PR B 2 
H78F H 0.5904 0.5088 0.2113 0.275 Uiso 0.50 1 calc PR B 2 
C79A C 0.3988(3) 0.6426(4) 0.4104(2) 0.0868(19) Uani 1 1 d U . . 
H79A H 0.4278 0.6810 0.4273 0.104 Uiso 1 1 calc R . . 
H79B H 0.4202 0.6055 0.4013 0.104 Uiso 1 1 calc R . . 
C80A C 0.3772(4) 0.6203(4) 0.4592(3) 0.104(2) Uani 1 1 d U . . 
H80A H 0.3497 0.6566 0.4605 0.125 Uiso 1 1 calc R . . 
C81A C 0.4354(4) 0.6176(6) 0.5263(3) 0.142(3) Uani 1 1 d U . . 
H81A H 0.4543 0.6627 0.5360 0.170 Uiso 1 1 calc R . . 
H81B H 0.4209 0.6080 0.5579 0.170 Uiso 1 1 calc R . . 
C82A C 0.4819(5) 0.5723(6) 0.5364(5) 0.168(4) Uani 1 1 d U . . 
H82A H 0.4662 0.5268 0.5340 0.252 Uiso 1 1 calc R . . 
H82B H 0.5178 0.5797 0.5789 0.252 Uiso 1 1 calc R . . 
H82C H 0.4948 0.5782 0.5035 0.252 Uiso 1 1 calc R . . 
C83A C 0.3380(5) 0.5582(5) 0.4366(4) 0.133(3) Uani 1 1 d U . . 
H83A H 0.3641 0.5225 0.4330 0.159 Uiso 1 1 calc R . . 
H83B H 0.3036 0.5669 0.3928 0.159 Uiso 1 1 calc R . . 
C84A C 0.3090(6) 0.5308(6) 0.4771(6) 0.174(4) Uani 1 1 d U . . 
H84A H 0.3330 0.5468 0.5214 0.261 Uiso 1 1 calc R . . 
H84B H 0.3097 0.4818 0.4767 0.261 Uiso 1 1 calc R . . 
H84C H 0.2657 0.5463 0.4590 0.261 Uiso 1 1 calc R . . 
P1 P 0.59143(15) 0.6852(3) 0.47381(14) 0.0831(13) Uani 0.50 1 d PDU C 1 
F1 F 0.5439(3) 0.6303(5) 0.4284(3) 0.098(2) Uani 0.50 1 d PDU C 1 
F2 F 0.6320(3) 0.6322(4) 0.5237(3) 0.0806(19) Uani 0.50 1 d PDU C 1 
F3 F 0.5525(3) 0.7010(6) 0.5068(4) 0.107(3) Uani 0.50 1 d PDU C 1 
F4 F 0.6392(3) 0.7368(5) 0.5253(3) 0.082(2) Uani 0.50 1 d PDU C 1 
F5 F 0.6317(3) 0.6750(5) 0.4416(4) 0.092(2) Uani 0.50 1 d PDU C 1 
F6 F 0.5553(5) 0.7393(7) 0.4181(5) 0.117(4) Uani 0.50 1 d PDU C 1 
P1' P 0.60516(13) 0.7481(3) 0.47155(16) 0.0782(10) Uani 0.50 1 d PDU D 2 
F1' F 0.5685(5) 0.7667(10) 0.5055(5) 0.197(5) Uani 0.50 1 d PDU D 2 
F2' F 0.6428(5) 0.7296(9) 0.4371(5) 0.162(4) Uani 0.50 1 d PDU D 2 
F3' F 0.6314(6) 0.6844(8) 0.5067(8) 0.150(4) Uani 0.50 1 d PDU D 2 
F4' F 0.5766(5) 0.8041(8) 0.4237(7) 0.208(5) Uani 0.50 1 d PDU D 2 
F5' F 0.6612(4) 0.7863(7) 0.5196(6) 0.175(5) Uani 0.50 1 d PDU D 2 
F6' F 0.5460(6) 0.7037(8) 0.4294(7) 0.140(4) Uani 0.50 1 d PDU D 2 
N1 N -0.06119(17) 0.14022(19) 0.49381(16) 0.0436(9) Uani 1 1 d U . . 
C13 C 0.1909(2) -0.0424(3) 0.5107(3) 0.0698(15) Uani 1 1 d U . . 
H13 H 0.2248 -0.0675 0.5128 0.084 Uiso 1 1 calc R . . 
N1A N 0.26990(14) 0.66268(18) -0.13190(15) 0.0396(9) Uani 1 1 d U . . 
H1A1 H 0.2712 0.6720 -0.1674 0.048 Uiso 1 1 calc R . . 
N2A N 0.38489(18) 0.6773(2) 0.10111(17) 0.0514(10) Uani 1 1 d U . . 
H2A1 H 0.4217 0.6726 0.1352 0.062 Uiso 1 1 calc R . . 
N3A N 0.2142(2) 0.6837(2) 0.28243(17) 0.0573(11) Uani 1 1 d U . . 
H3A H 0.2477 0.6831 0.3204 0.069 Uiso 1 1 calc R . . 
N4A N -0.0132(2) 0.6932(2) 0.17401(17) 0.0581(11) Uani 1 1 d U . . 
H4A H -0.0449 0.6797 0.1789 0.070 Uiso 1 1 calc R . . 
N5A N -0.18403(15) 0.6803(2) -0.17190(16) 0.0447(9) Uani 1 1 d U . . 
H5A1 H -0.2175 0.6631 -0.1727 0.054 Uiso 1 1 calc R . . 
N6A N -0.06598(13) 0.65713(17) -0.28941(14) 0.0326(8) Uani 1 1 d U . . 
H6A H -0.0694 0.6607 -0.3279 0.039 Uiso 1 1 calc R . . 
O1A O 0.2080(2) 0.6365(4) -0.0916(2) 0.183(3) Uani 1 1 d U . . 
O2A O 0.28198(17) 0.6938(2) 0.06852(16) 0.0820(13) Uani 1 1 d U . . 
O3A O 0.37634(13) 0.67197(19) -0.13617(14) 0.0595(9) Uani 1 1 d U . . 
O4A O 0.49073(15) 0.6822(2) 0.09681(15) 0.0809(13) Uani 1 1 d U . . 
O5A O 0.45356(17) 0.6648(2) 0.23133(15) 0.0725(11) Uani 1 1 d U . . 
O6A O 0.34123(17) 0.6618(2) 0.35173(14) 0.0715(11) Uani 1 1 d U . . 
O7A O 0.17979(18) 0.6809(3) 0.17598(16) 0.0896(14) Uani 1 1 d U . . 
O8A O 0.21631(19) 0.6857(2) 0.39412(14) 0.0740(11) Uani 1 1 d U . . 
O9A O -0.01068(19) 0.69174(17) 0.28627(14) 0.0617(10) Uani 1 1 d U . . 
O10A O 0.01452(17) 0.73387(16) 0.10341(13) 0.0532(9) Uani 1 1 d U . . 
O11A O -0.13770(17) 0.66401(18) 0.11962(15) 0.0618(9) Uani 1 1 d U . . 
O12A O -0.25213(14) 0.6584(2) -0.11046(16) 0.0655(10) Uani 1 1 d U . . 
O13A O -0.09529(14) 0.73658(17) -0.11157(13) 0.0480(8) Uani 1 1 d U . . 
O14A O -0.28817(13) 0.68059(19) -0.28193(15) 0.0589(9) Uani 1 1 d U . . 
O15A O -0.16977(12) 0.66350(16) -0.39755(12) 0.0438(8) Uani 1 1 d U . . 
O16A O 0.00065(13) 0.63740(18) -0.18567(12) 0.0509(9) Uani 1 1 d U . . 
O17A O -0.01375(11) 0.62743(14) -0.36644(11) 0.0340(7) Uani 1 1 d U . . 
O18A O 0.21073(11) 0.64483(16) -0.26311(12) 0.0425(7) Uani 1 1 d 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 
C1 C2 1.489(7) . ? 
C1 H1A 0.9800 . ? 
C1 H1B 0.9800 . ? 
C1 H1C 0.9800 . ? 
C2 N1 1.475(6) . ? 
C2 H2A 0.9900 . ? 
C2 H2B 0.9900 . ? 
C3 N1 1.353(5) . ? 
C3 C5 1.360(7) . ? 
C3 H3 0.9500 . ? 
C4 C6 1.326(6) . ? 
C4 N1 1.333(5) . ? 
C4 H4 0.9500 . ? 
C5 C7 1.391(6) . ? 
C5 H5 0.9500 . ? 
C6 C7 1.408(6) . ? 
C6 H6 0.9500 . ? 
C7 C8 1.452(7) . ? 
C8 C9 1.392(6) . ? 
C8 C10 1.409(7) . ? 
C9 C11 1.393(8) . ? 
C9 H9 0.9500 . ? 
C10 C12 1.374(7) . ? 
C10 H10 0.9500 . ? 
C11 C13 1.348(8) . ? 
C11 H11 0.9500 . ? 
C12 C13 1.376(8) . ? 
C12 H12 0.9500 . ? 
C1A O7A 1.251(5) . ? 
C1A N3A 1.350(6) . ? 
C1A C71A 1.480(8) . ? 
C2A O10A 1.220(6) . ? 
C2A N4A 1.364(6) . ? 
C2A C11A 1.495(7) . ? 
C3A C8A 1.376(7) . ? 
C3A C4A 1.395(7) . ? 
C3A N3A 1.413(7) . ? 
C4A C5A 1.369(8) . ? 
C4A O8A 1.381(6) . ? 
C5A C6A 1.401(7) . ? 
C5A H5A 0.9500 . ? 
C6A O9A 1.338(6) . ? 
C6A C7A 1.415(6) . ? 
C7A C8A 1.365(7) . ? 
C7A N4A 1.394(6) . ? 
C8A H8A 0.9500 . ? 
C9A O8A 1.417(6) . ? 
C9A H9A1 0.9800 . ? 
C9A H9A2 0.9800 . ? 
C9A H9A3 0.9800 . ? 
C10A O9A 1.419(5) . ? 
C10A H10A 0.9800 . ? 
C10A H10B 0.9800 . ? 
C10A H10C 0.9800 . ? 
C11A C16A 1.381(6) . ? 
C11A C12A 1.404(7) . ? 
C12A O11A 1.344(5) . ? 
C12A C13A 1.375(7) . ? 
C13A C14A 1.413(6) . ? 
C13A H13A 0.9500 . ? 
C14A O12A 1.355(6) . ? 
C14A C15A 1.392(6) . ? 
C15A C16A 1.366(6) . ? 
C15A C29A 1.510(6) . ? 
C16A H16A 0.9500 . ? 
C17A O11A 1.404(7) . ? 
C17A C18A 1.585(7) . ? 
C17A H17A 0.9900 . ? 
C17A H17B 0.9900 . ? 
C18A C21A 1.476(9) . ? 
C18A C19A 1.543(9) . ? 
C18A H18A 1.0000 . ? 
C19A C20A 1.505(8) . ? 
C19A H19A 0.9900 . ? 
C19A H19B 0.9900 . ? 
C20A H20A 0.9800 . ? 
C20A H20B 0.9800 . ? 
C20A H20C 0.9800 . ? 
C21A C22A 1.544(10) . ? 
C21A H21A 0.9900 . ? 
C21A H21B 0.9900 . ? 
C22A H22A 0.9800 . ? 
C22A H22B 0.9800 . ? 
C22A H22C 0.9800 . ? 
C23A O12A 1.453(6) . ? 
C23A C24A 1.463(9) . ? 
C23A H23A 0.9900 . ? 
C23A H23B 0.9900 . ? 
C24A C27A 1.465(11) . ? 
C24A C25A 1.502(10) . ? 
C24A H24A 1.0000 . ? 
C25A C26A 1.508(11) . ? 
C25A H25A 0.9900 . ? 
C25A H25B 0.9900 . ? 
C26A H26A 0.9800 . ? 
C26A H26B 0.9800 . ? 
C26A H26C 0.9800 . ? 
C27A C28A 1.471(11) . ? 
C27A H27A 0.9900 . ? 
C27A H27B 0.9900 . ? 
C28A H28A 0.9800 . ? 
C28A H28B 0.9800 . ? 
C28A H28C 0.9800 . ? 
C29A O13A 1.226(5) . ? 
C29A N5A 1.334(6) . ? 
C30A O16A 1.227(5) . ? 
C30A N6A 1.350(5) . ? 
C30A C39A 1.489(6) . ? 
C31A C36A 1.378(5) . ? 
C31A C32A 1.382(5) . ? 
C31A N5A 1.418(5) . ? 
C32A O14A 1.356(5) . ? 
C32A C33A 1.405(6) . ? 
C33A C34A 1.396(6) . ? 
C33A H33A 0.9500 . ? 
C34A O15A 1.370(5) . ? 
C34A C35A 1.394(5) . ? 
C35A C36A 1.365(5) . ? 
C35A N6A 1.403(5) . ? 
C36A H36A 0.9500 . ? 
C37A O14A 1.432(5) . ? 
C37A H37A 0.9800 . ? 
C37A H37B 0.9800 . ? 
C37A H37C 0.9800 . ? 
C38A O15A 1.422(4) . ? 
C38A H38A 0.9800 . ? 
C38A H38B 0.9800 . ? 
C38A H38C 0.9800 . ? 
C39A C44A 1.360(5) . ? 
C39A C40A 1.407(5) . ? 
C40A O17A 1.368(4) . ? 
C40A C41A 1.375(5) . ? 
C41A C42A 1.394(5) . ? 
C41A H41A 0.9500 . ? 
C42A O18A 1.349(5) . ? 
C42A C43A 1.385(6) . ? 
C43A C44A 1.405(6) . ? 
C43A C57A 1.482(6) . ? 
C44A H44A 0.9500 . ? 
C45A O17A 1.446(4) . ? 
C45A C46A 1.521(5) . ? 
C45A H45A 0.9900 . ? 
C45A H45B 0.9900 . ? 
C46A C47A 1.501(7) . ? 
C46A C49A 1.542(6) . ? 
C46A H46A 1.0000 . ? 
C47A C48A 1.502(8) . ? 
C47A H47A 0.9900 . ? 
C47A H47B 0.9900 . ? 
C48A H48A 0.9800 . ? 
C48A H48B 0.9800 . ? 
C48A H48C 0.9800 . ? 
C49A C50A 1.494(7) . ? 
C49A H49A 0.9900 . ? 
C49A H49B 0.9900 . ? 
C50A H50A 0.9800 . ? 
C50A H50B 0.9800 . ? 
C50A H50C 0.9800 . ? 
C51A O18A 1.431(5) . ? 
C51A C52A 1.501(6) . ? 
C51A H51A 0.9900 . ? 
C51A H51B 0.9900 . ? 
C52A C53A 1.486(7) . ? 
C52A C55A 1.534(6) . ? 
C52A H52A 1.0000 . ? 
C53A C54A 1.463(9) . ? 
C53A H53A 0.9900 . ? 
C53A H53B 0.9900 . ? 
C54A H54A 0.9800 . ? 
C54A H54B 0.9800 . ? 
C54A H54C 0.9800 . ? 
C55A C56A 1.520(6) . ? 
C55A H55A 0.9900 . ? 
C55A H55B 0.9900 . ? 
C56A H56A 0.9800 . ? 
C56A H56B 0.9800 . ? 
C56A H56C 0.9800 . ? 
C57A O1A 1.219(6) . ? 
C57A N1A 1.325(6) . ? 
C58A O2A 1.232(6) . ? 
C58A N2A 1.358(6) . ? 
C58A C67A 1.497(7) . ? 
C59A C64A 1.384(6) . ? 
C59A C60A 1.390(6) . ? 
C59A N1A 1.402(5) . ? 
C60A O3A 1.374(5) . ? 
C60A C61A 1.380(6) . ? 
C61A C62A 1.394(7) . ? 
C61A H61A 0.9500 . ? 
C62A O4A 1.349(5) . ? 
C62A C63A 1.376(7) . ? 
C63A N2A 1.389(6) . ? 
C63A C64A 1.424(5) . ? 
C64A H64A 0.9500 . ? 
C65A O3A 1.409(6) . ? 
C65A H65A 0.9800 . ? 
C65A H65B 0.9800 . ? 
C65A H65C 0.9800 . ? 
C66A O4A 1.473(8) . ? 
C66A H66A 0.9800 . ? 
C66A H66B 0.9800 . ? 
C66A H66C 0.9800 . ? 
C67A C72A 1.364(7) . ? 
C67A C68A 1.407(6) . ? 
C68A O5A 1.318(6) . ? 
C68A C69A 1.421(7) . ? 
C69A C70A 1.338(8) . ? 
C69A H69A 0.9500 . ? 
C70A O6A 1.373(6) . ? 
C70A C71A 1.435(7) . ? 
C71A C72A 1.371(7) . ? 
C72A H72A 0.9500 . ? 
C73A O5A 1.442(6) . ? 
C73A C74A 1.570(11) . ? 
C73A H73A 0.9900 . ? 
C73A H73B 0.9900 . ? 
C74A C77A 1.42(3) . ? 
C74A C75A 1.497(11) . ? 
C74A C77B 1.533(19) . ? 
C74A H74A 1.0000 . ? 
C75A C76A 1.572(17) . ? 
C75A H75A 0.9900 . ? 
C75A H75B 0.9900 . ? 
C76A H76A 0.9800 . ? 
C76A H76B 0.9800 . ? 
C76A H76C 0.9800 . ? 
C77A C78A 1.32(4) . ? 
C77A H77A 0.9900 . ? 
C77A H77B 0.9900 . ? 
C78A H78A 0.9800 . ? 
C78A H78B 0.9800 . ? 
C78A H78C 0.9800 . ? 
C77B C78B 1.493(19) . ? 
C77B H77C 0.9900 . ? 
C77B H77D 0.9900 . ? 
C78B H78D 0.9800 . ? 
C78B H78E 0.9800 . ? 
C78B H78F 0.9800 . ? 
C79A O6A 1.479(6) . ? 
C79A C80A 1.554(9) . ? 
C79A H79A 0.9900 . ? 
C79A H79B 0.9900 . ? 
C80A C83A 1.501(12) . ? 
C80A C81A 1.546(9) . ? 
C80A H80A 1.0000 . ? 
C81A C82A 1.383(11) . ? 
C81A H81A 0.9900 . ? 
C81A H81B 0.9900 . ? 
C82A H82A 0.9800 . ? 
C82A H82B 0.9800 . ? 
C82A H82C 0.9800 . ? 
C83A C84A 1.548(12) . ? 
C83A H83A 0.9900 . ? 
C83A H83B 0.9900 . ? 
C84A H84A 0.9800 . ? 
C84A H84B 0.9800 . ? 
C84A H84C 0.9800 . ? 
P1 F5 1.524(9) . ? 
P1 F3 1.530(8) . ? 
P1 F2 1.544(8) . ? 
P1 F1 1.587(8) . ? 
P1 F4 1.599(9) . ? 
P1 F6 1.608(10) . ? 
P1' F3' 1.491(12) . ? 
P1' F5' 1.505(9) . ? 
P1' F4' 1.508(11) . ? 
P1' F1' 1.514(9) . ? 
P1' F2' 1.542(10) . ? 
P1' F6' 1.579(11) . ? 
C13 H13 0.9500 . ? 
N1A H1A1 0.8800 . ? 
N2A H2A1 0.8800 . ? 
N3A H3A 0.8800 . ? 
N4A H4A 0.8800 . ? 
N5A H5A1 0.8800 . ? 
N6A H6A 0.8800 . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
C2 C1 H1A 109.5 . . ? 
C2 C1 H1B 109.5 . . ? 
H1A C1 H1B 109.5 . . ? 
C2 C1 H1C 109.5 . . ? 
H1A C1 H1C 109.5 . . ? 
H1B C1 H1C 109.5 . . ? 
N1 C2 C1 110.8(4) . . ? 
N1 C2 H2A 109.5 . . ? 
C1 C2 H2A 109.5 . . ? 
N1 C2 H2B 109.5 . . ? 
C1 C2 H2B 109.5 . . ? 
H2A C2 H2B 108.1 . . ? 
N1 C3 C5 121.7(4) . . ? 
N1 C3 H3 119.1 . . ? 
C5 C3 H3 119.1 . . ? 
C6 C4 N1 122.4(4) . . ? 
C6 C4 H4 118.8 . . ? 
N1 C4 H4 118.8 . . ? 
C3 C5 C7 120.4(4) . . ? 
C3 C5 H5 119.8 . . ? 
C7 C5 H5 119.8 . . ? 
C4 C6 C7 121.5(4) . . ? 
C4 C6 H6 119.2 . . ? 
C7 C6 H6 119.2 . . ? 
C5 C7 C6 115.5(4) . . ? 
C5 C7 C8 121.4(4) . . ? 
C6 C7 C8 123.1(4) . . ? 
C9 C8 C10 116.9(5) . . ? 
C9 C8 C7 121.7(4) . . ? 
C10 C8 C7 121.3(4) . . ? 
C8 C9 C11 121.6(5) . . ? 
C8 C9 H9 119.2 . . ? 
C11 C9 H9 119.2 . . ? 
C12 C10 C8 121.2(5) . . ? 
C12 C10 H10 119.4 . . ? 
C8 C10 H10 119.4 . . ? 
C13 C11 C9 119.1(5) . . ? 
C13 C11 H11 120.5 . . ? 
C9 C11 H11 120.5 . . ? 
C10 C12 C13 119.4(5) . . ? 
C10 C12 H12 120.3 . . ? 
C13 C12 H12 120.3 . . ? 
O7A C1A N3A 119.9(5) . . ? 
O7A C1A C71A 118.1(4) . . ? 
N3A C1A C71A 122.0(4) . . ? 
O10A C2A N4A 120.3(5) . . ? 
O10A C2A C11A 120.3(4) . . ? 
N4A C2A C11A 119.2(5) . . ? 
C8A C3A C4A 118.9(5) . . ? 
C8A C3A N3A 123.0(4) . . ? 
C4A C3A N3A 118.0(5) . . ? 
C5A C4A O8A 125.0(4) . . ? 
C5A C4A C3A 120.5(5) . . ? 
O8A C4A C3A 114.5(5) . . ? 
C4A C5A C6A 120.8(5) . . ? 
C4A C5A H5A 119.6 . . ? 
C6A C5A H5A 119.6 . . ? 
O9A C6A C5A 125.2(4) . . ? 
O9A C6A C7A 116.8(5) . . ? 
C5A C6A C7A 118.0(5) . . ? 
C8A C7A N4A 123.3(4) . . ? 
C8A C7A C6A 120.0(5) . . ? 
N4A C7A C6A 116.5(5) . . ? 
C7A C8A C3A 121.7(4) . . ? 
C7A C8A H8A 119.2 . . ? 
C3A C8A H8A 119.2 . . ? 
O8A C9A H9A1 109.5 . . ? 
O8A C9A H9A2 109.5 . . ? 
H9A1 C9A H9A2 109.5 . . ? 
O8A C9A H9A3 109.5 . . ? 
H9A1 C9A H9A3 109.5 . . ? 
H9A2 C9A H9A3 109.5 . . ? 
O9A C10A H10A 109.5 . . ? 
O9A C10A H10B 109.5 . . ? 
H10A C10A H10B 109.5 . . ? 
O9A C10A H10C 109.5 . . ? 
H10A C10A H10C 109.5 . . ? 
H10B C10A H10C 109.5 . . ? 
C16A C11A C12A 116.5(4) . . ? 
C16A C11A C2A 114.6(4) . . ? 
C12A C11A C2A 128.6(4) . . ? 
O11A C12A C13A 122.4(5) . . ? 
O11A C12A C11A 117.1(5) . . ? 
C13A C12A C11A 120.5(4) . . ? 
C12A C13A C14A 120.4(5) . . ? 
C12A C13A H13A 119.8 . . ? 
C14A C13A H13A 119.8 . . ? 
O12A C14A C15A 117.7(4) . . ? 
O12A C14A C13A 122.2(4) . . ? 
C15A C14A C13A 120.1(5) . . ? 
C16A C15A C14A 116.9(4) . . ? 
C16A C15A C29A 115.4(4) . . ? 
C14A C15A C29A 127.6(4) . . ? 
C15A C16A C11A 125.6(4) . . ? 
C15A C16A H16A 117.2 . . ? 
C11A C16A H16A 117.2 . . ? 
O11A C17A C18A 109.0(5) . . ? 
O11A C17A H17A 109.9 . . ? 
C18A C17A H17A 109.9 . . ? 
O11A C17A H17B 109.9 . . ? 
C18A C17A H17B 109.9 . . ? 
H17A C17A H17B 108.3 . . ? 
C21A C18A C19A 113.3(6) . . ? 
C21A C18A C17A 109.2(5) . . ? 
C19A C18A C17A 110.3(5) . . ? 
C21A C18A H18A 108.0 . . ? 
C19A C18A H18A 108.0 . . ? 
C17A C18A H18A 108.0 . . ? 
C20A C19A C18A 111.2(6) . . ? 
C20A C19A H19A 109.4 . . ? 
C18A C19A H19A 109.4 . . ? 
C20A C19A H19B 109.4 . . ? 
C18A C19A H19B 109.4 . . ? 
H19A C19A H19B 108.0 . . ? 
C19A C20A H20A 109.5 . . ? 
C19A C20A H20B 109.5 . . ? 
H20A C20A H20B 109.5 . . ? 
C19A C20A H20C 109.5 . . ? 
H20A C20A H20C 109.5 . . ? 
H20B C20A H20C 109.5 . . ? 
C18A C21A C22A 113.3(6) . . ? 
C18A C21A H21A 108.9 . . ? 
C22A C21A H21A 108.9 . . ? 
C18A C21A H21B 108.9 . . ? 
C22A C21A H21B 108.9 . . ? 
H21A C21A H21B 107.7 . . ? 
C21A C22A H22A 109.5 . . ? 
C21A C22A H22B 109.5 . . ? 
H22A C22A H22B 109.5 . . ? 
C21A C22A H22C 109.5 . . ? 
H22A C22A H22C 109.5 . . ? 
H22B C22A H22C 109.5 . . ? 
O12A C23A C24A 106.8(5) . . ? 
O12A C23A H23A 110.4 . . ? 
C24A C23A H23A 110.4 . . ? 
O12A C23A H23B 110.4 . . ? 
C24A C23A H23B 110.4 . . ? 
H23A C23A H23B 108.6 . . ? 
C23A C24A C27A 111.3(7) . . ? 
C23A C24A C25A 112.8(8) . . ? 
C27A C24A C25A 116.0(9) . . ? 
C23A C24A H24A 105.2 . . ? 
C27A C24A H24A 105.2 . . ? 
C25A C24A H24A 105.2 . . ? 
C24A C25A C26A 111.3(9) . . ? 
C24A C25A H25A 109.4 . . ? 
C26A C25A H25A 109.4 . . ? 
C24A C25A H25B 109.4 . . ? 
C26A C25A H25B 109.4 . . ? 
H25A C25A H25B 108.0 . . ? 
C25A C26A H26A 109.5 . . ? 
C25A C26A H26B 109.5 . . ? 
H26A C26A H26B 109.5 . . ? 
C25A C26A H26C 109.5 . . ? 
H26A C26A H26C 109.5 . . ? 
H26B C26A H26C 109.5 . . ? 
C24A C27A C28A 119.0(10) . . ? 
C24A C27A H27A 107.6 . . ? 
C28A C27A H27A 107.6 . . ? 
C24A C27A H27B 107.6 . . ? 
C28A C27A H27B 107.6 . . ? 
H27A C27A H27B 107.0 . . ? 
C27A C28A H28A 109.5 . . ? 
C27A C28A H28B 109.5 . . ? 
H28A C28A H28B 109.5 . . ? 
C27A C28A H28C 109.5 . . ? 
H28A C28A H28C 109.5 . . ? 
H28B C28A H28C 109.5 . . ? 
O13A C29A N5A 122.5(4) . . ? 
O13A C29A C15A 118.7(4) . . ? 
N5A C29A C15A 118.7(4) . . ? 
O16A C30A N6A 121.0(4) . . ? 
O16A C30A C39A 119.7(3) . . ? 
N6A C30A C39A 119.4(3) . . ? 
C36A C31A C32A 119.7(4) . . ? 
C36A C31A N5A 122.6(3) . . ? 
C32A C31A N5A 117.7(4) . . ? 
O14A C32A C31A 115.8(4) . . ? 
O14A C32A C33A 124.1(4) . . ? 
C31A C32A C33A 120.1(4) . . ? 
C34A C33A C32A 118.6(4) . . ? 
C34A C33A H33A 120.7 . . ? 
C32A C33A H33A 120.7 . . ? 
O15A C34A C35A 115.8(3) . . ? 
O15A C34A C33A 123.4(3) . . ? 
C35A C34A C33A 120.9(4) . . ? 
C36A C35A C34A 118.9(3) . . ? 
C36A C35A N6A 125.1(3) . . ? 
C34A C35A N6A 116.0(3) . . ? 
C35A C36A C31A 121.9(3) . . ? 
C35A C36A H36A 119.1 . . ? 
C31A C36A H36A 119.1 . . ? 
O14A C37A H37A 109.5 . . ? 
O14A C37A H37B 109.5 . . ? 
H37A C37A H37B 109.5 . . ? 
O14A C37A H37C 109.5 . . ? 
H37A C37A H37C 109.5 . . ? 
H37B C37A H37C 109.5 . . ? 
O15A C38A H38A 109.5 . . ? 
O15A C38A H38B 109.5 . . ? 
H38A C38A H38B 109.5 . . ? 
O15A C38A H38C 109.5 . . ? 
H38A C38A H38C 109.5 . . ? 
H38B C38A H38C 109.5 . . ? 
C44A C39A C40A 117.5(4) . . ? 
C44A C39A C30A 114.2(3) . . ? 
C40A C39A C30A 128.3(3) . . ? 
O17A C40A C41A 123.3(3) . . ? 
O17A C40A C39A 116.6(3) . . ? 
C41A C40A C39A 120.1(3) . . ? 
C40A C41A C42A 121.3(4) . . ? 
C40A C41A H41A 119.4 . . ? 
C42A C41A H41A 119.4 . . ? 
O18A C42A C43A 117.1(3) . . ? 
O18A C42A C41A 123.4(3) . . ? 
C43A C42A C41A 119.5(4) . . ? 
C42A C43A C44A 117.7(3) . . ? 
C42A C43A C57A 127.9(4) . . ? 
C44A C43A C57A 114.4(4) . . ? 
C39A C44A C43A 123.7(4) . . ? 
C39A C44A H44A 118.1 . . ? 
C43A C44A H44A 118.1 . . ? 
O17A C45A C46A 106.9(3) . . ? 
O17A C45A H45A 110.3 . . ? 
C46A C45A H45A 110.3 . . ? 
O17A C45A H45B 110.3 . . ? 
C46A C45A H45B 110.3 . . ? 
H45A C45A H45B 108.6 . . ? 
C47A C46A C45A 113.1(4) . . ? 
C47A C46A C49A 114.9(4) . . ? 
C45A C46A C49A 107.8(4) . . ? 
C47A C46A H46A 106.9 . . ? 
C45A C46A H46A 106.9 . . ? 
C49A C46A H46A 106.9 . . ? 
C46A C47A C48A 116.8(5) . . ? 
C46A C47A H47A 108.1 . . ? 
C48A C47A H47A 108.1 . . ? 
C46A C47A H47B 108.1 . . ? 
C48A C47A H47B 108.1 . . ? 
H47A C47A H47B 107.3 . . ? 
C47A C48A H48A 109.5 . . ? 
C47A C48A H48B 109.5 . . ? 
H48A C48A H48B 109.5 . . ? 
C47A C48A H48C 109.5 . . ? 
H48A C48A H48C 109.5 . . ? 
H48B C48A H48C 109.5 . . ? 
C50A C49A C46A 113.6(4) . . ? 
C50A C49A H49A 108.9 . . ? 
C46A C49A H49A 108.8 . . ? 
C50A C49A H49B 108.9 . . ? 
C46A C49A H49B 108.9 . . ? 
H49A C49A H49B 107.7 . . ? 
C49A C50A H50A 109.5 . . ? 
C49A C50A H50B 109.5 . . ? 
H50A C50A H50B 109.5 . . ? 
C49A C50A H50C 109.5 . . ? 
H50A C50A H50C 109.5 . . ? 
H50B C50A H50C 109.5 . . ? 
O18A C51A C52A 108.6(3) . . ? 
O18A C51A H51A 110.0 . . ? 
C52A C51A H51A 110.0 . . ? 
O18A C51A H51B 110.0 . . ? 
C52A C51A H51B 110.0 . . ? 
H51A C51A H51B 108.3 . . ? 
C53A C52A C51A 111.4(4) . . ? 
C53A C52A C55A 114.2(5) . . ? 
C51A C52A C55A 109.1(4) . . ? 
C53A C52A H52A 107.3 . . ? 
C51A C52A H52A 107.3 . . ? 
C55A C52A H52A 107.3 . . ? 
C54A C53A C52A 114.5(5) . . ? 
C54A C53A H53A 108.6 . . ? 
C52A C53A H53A 108.6 . . ? 
C54A C53A H53B 108.6 . . ? 
C52A C53A H53B 108.6 . . ? 
H53A C53A H53B 107.6 . . ? 
C53A C54A H54A 109.5 . . ? 
C53A C54A H54B 109.5 . . ? 
H54A C54A H54B 109.5 . . ? 
C53A C54A H54C 109.5 . . ? 
H54A C54A H54C 109.5 . . ? 
H54B C54A H54C 109.5 . . ? 
C56A C55A C52A 114.1(4) . . ? 
C56A C55A H55A 108.7 . . ? 
C52A C55A H55A 108.7 . . ? 
C56A C55A H55B 108.7 . . ? 
C52A C55A H55B 108.7 . . ? 
H55A C55A H55B 107.6 . . ? 
C55A C56A H56A 109.5 . . ? 
C55A C56A H56B 109.5 . . ? 
H56A C56A H56B 109.5 . . ? 
C55A C56A H56C 109.5 . . ? 
H56A C56A H56C 109.5 . . ? 
H56B C56A H56C 109.5 . . ? 
O1A C57A N1A 120.2(4) . . ? 
O1A C57A C43A 117.8(4) . . ? 
N1A C57A C43A 121.2(4) . . ? 
O2A C58A N2A 122.5(5) . . ? 
O2A C58A C67A 118.1(5) . . ? 
N2A C58A C67A 119.3(4) . . ? 
C64A C59A C60A 119.4(4) . . ? 
C64A C59A N1A 120.8(4) . . ? 
C60A C59A N1A 119.8(4) . . ? 
O3A C60A C61A 124.9(4) . . ? 
O3A C60A C59A 114.5(3) . . ? 
C61A C60A C59A 120.6(4) . . ? 
C60A C61A C62A 120.3(4) . . ? 
C60A C61A H61A 119.9 . . ? 
C62A C61A H61A 119.9 . . ? 
O4A C62A C63A 115.0(4) . . ? 
O4A C62A C61A 124.6(4) . . ? 
C63A C62A C61A 120.4(4) . . ? 
C62A C63A N2A 120.0(4) . . ? 
C62A C63A C64A 118.9(4) . . ? 
N2A C63A C64A 121.1(4) . . ? 
C59A C64A C63A 120.4(4) . . ? 
C59A C64A H64A 119.8 . . ? 
C63A C64A H64A 119.8 . . ? 
O3A C65A H65A 109.5 . . ? 
O3A C65A H65B 109.5 . . ? 
H65A C65A H65B 109.5 . . ? 
O3A C65A H65C 109.5 . . ? 
H65A C65A H65C 109.5 . . ? 
H65B C65A H65C 109.5 . . ? 
O4A C66A H66A 109.5 . . ? 
O4A C66A H66B 109.5 . . ? 
H66A C66A H66B 109.5 . . ? 
O4A C66A H66C 109.5 . . ? 
H66A C66A H66C 109.5 . . ? 
H66B C66A H66C 109.5 . . ? 
C72A C67A C68A 117.5(5) . . ? 
C72A C67A C58A 114.3(4) . . ? 
C68A C67A C58A 128.2(5) . . ? 
O5A C68A C67A 117.6(5) . . ? 
O5A C68A C69A 124.2(5) . . ? 
C67A C68A C69A 118.2(5) . . ? 
C70A C69A C68A 122.3(5) . . ? 
C70A C69A H69A 118.9 . . ? 
C68A C69A H69A 118.9 . . ? 
C69A C70A O6A 125.3(5) . . ? 
C69A C70A C71A 120.3(5) . . ? 
O6A C70A C71A 114.4(5) . . ? 
C72A C71A C70A 115.8(5) . . ? 
C72A C71A C1A 115.3(4) . . ? 
C70A C71A C1A 128.8(5) . . ? 
C67A C72A C71A 125.9(5) . . ? 
C67A C72A H72A 117.0 . . ? 
C71A C72A H72A 117.0 . . ? 
O5A C73A C74A 105.5(5) . . ? 
O5A C73A H73A 110.6 . . ? 
C74A C73A H73A 110.6 . . ? 
O5A C73A H73B 110.6 . . ? 
C74A C73A H73B 110.6 . . ? 
H73A C73A H73B 108.8 . . ? 
C77A C74A C75A 108.1(18) . . ? 
C77A C74A C77B 14(2) . . ? 
C75A C74A C77B 118(2) . . ? 
C77A C74A C73A 115.9(14) . . ? 
C75A C74A C73A 112.0(7) . . ? 
C77B C74A C73A 101.9(12) . . ? 
C77A C74A H74A 106.8 . . ? 
C75A C74A H74A 106.8 . . ? 
C77B C74A H74A 110.7 . . ? 
C73A C74A H74A 106.8 . . ? 
C74A C75A C76A 113.8(10) . . ? 
C74A C75A H75A 108.8 . . ? 
C76A C75A H75A 108.8 . . ? 
C74A C75A H75B 108.8 . . ? 
C76A C75A H75B 108.8 . . ? 
H75A C75A H75B 107.7 . . ? 
C75A C76A H76A 109.5 . . ? 
C75A C76A H76B 109.5 . . ? 
H76A C76A H76B 109.5 . . ? 
C75A C76A H76C 109.5 . . ? 
H76A C76A H76C 109.5 . . ? 
H76B C76A H76C 109.5 . . ? 
C78A C77A C74A 108(2) . . ? 
C78A C77A H77A 110.0 . . ? 
C74A C77A H77A 110.0 . . ? 
C78A C77A H77B 110.0 . . ? 
C74A C77A H77B 110.0 . . ? 
H77A C77A H77B 108.4 . . ? 
C78B C77B C74A 106.6(19) . . ? 
C78B C77B H77C 110.4 . . ? 
C74A C77B H77C 110.4 . . ? 
C78B C77B H77D 110.4 . . ? 
C74A C77B H77D 110.4 . . ? 
H77C C77B H77D 108.6 . . ? 
C77B C78B H78D 109.5 . . ? 
C77B C78B H78E 109.5 . . ? 
H78D C78B H78E 109.5 . . ? 
C77B C78B H78F 109.5 . . ? 
H78D C78B H78F 109.5 . . ? 
H78E C78B H78F 109.5 . . ? 
O6A C79A C80A 105.5(5) . . ? 
O6A C79A H79A 110.6 . . ? 
C80A C79A H79A 110.6 . . ? 
O6A C79A H79B 110.6 . . ? 
C80A C79A H79B 110.6 . . ? 
H79A C79A H79B 108.8 . . ? 
C83A C80A C81A 116.8(7) . . ? 
C83A C80A C79A 111.0(6) . . ? 
C81A C80A C79A 107.9(7) . . ? 
C83A C80A H80A 106.9 . . ? 
C81A C80A H80A 106.9 . . ? 
C79A C80A H80A 106.9 . . ? 
C82A C81A C80A 118.3(8) . . ? 
C82A C81A H81A 107.7 . . ? 
C80A C81A H81A 107.7 . . ? 
C82A C81A H81B 107.7 . . ? 
C80A C81A H81B 107.7 . . ? 
H81A C81A H81B 107.1 . . ? 
C81A C82A H82A 109.5 . . ? 
C81A C82A H82B 109.5 . . ? 
H82A C82A H82B 109.5 . . ? 
C81A C82A H82C 109.5 . . ? 
H82A C82A H82C 109.5 . . ? 
H82B C82A H82C 109.5 . . ? 
C80A C83A C84A 118.4(8) . . ? 
C80A C83A H83A 107.7 . . ? 
C84A C83A H83A 107.7 . . ? 
C80A C83A H83B 107.7 . . ? 
C84A C83A H83B 107.7 . . ? 
H83A C83A H83B 107.1 . . ? 
C83A C84A H84A 109.5 . . ? 
C83A C84A H84B 109.5 . . ? 
H84A C84A H84B 109.5 . . ? 
C83A C84A H84C 109.5 . . ? 
H84A C84A H84C 109.5 . . ? 
H84B C84A H84C 109.5 . . ? 
F5 P1 F3 175.6(7) . . ? 
F5 P1 F2 87.9(5) . . ? 
F3 P1 F2 94.4(5) . . ? 
F5 P1 F1 90.3(5) . . ? 
F3 P1 F1 93.4(5) . . ? 
F2 P1 F1 92.2(5) . . ? 
F5 P1 F4 93.5(5) . . ? 
F3 P1 F4 83.0(5) . . ? 
F2 P1 F4 83.8(4) . . ? 
F1 P1 F4 174.3(5) . . ? 
F5 P1 F6 84.7(7) . . ? 
F3 P1 F6 93.0(7) . . ? 
F2 P1 F6 172.6(7) . . ? 
F1 P1 F6 88.5(5) . . ? 
F4 P1 F6 96.0(6) . . ? 
F3' P1' F5' 91.2(8) . . ? 
F3' P1' F4' 167.8(10) . . ? 
F5' P1' F4' 96.7(9) . . ? 
F3' P1' F1' 96.7(10) . . ? 
F5' P1' F1' 91.5(8) . . ? 
F4' P1' F1' 92.4(9) . . ? 
F3' P1' F2' 83.5(8) . . ? 
F5' P1' F2' 88.2(8) . . ? 
F4' P1' F2' 87.4(9) . . ? 
F1' P1' F2' 179.6(11) . . ? 
F3' P1' F6' 83.7(10) . . ? 
F5' P1' F6' 172.1(10) . . ? 
F4' P1' F6' 89.3(7) . . ? 
F1' P1' F6' 83.2(9) . . ? 
F2' P1' F6' 97.2(9) . . ? 
C4 N1 C3 118.3(4) . . ? 
C4 N1 C2 120.6(4) . . ? 
C3 N1 C2 120.9(4) . . ? 
C11 C13 C12 121.8(5) . . ? 
C11 C13 H13 119.1 . . ? 
C12 C13 H13 119.1 . . ? 
C57A N1A C59A 127.1(4) . . ? 
C57A N1A H1A1 116.4 . . ? 
C59A N1A H1A1 116.4 . . ? 
C58A N2A C63A 127.1(4) . . ? 
C58A N2A H2A1 116.4 . . ? 
C63A N2A H2A1 116.4 . . ? 
C1A N3A C3A 128.5(4) . . ? 
C1A N3A H3A 115.8 . . ? 
C3A N3A H3A 115.8 . . ? 
C2A N4A C7A 127.2(5) . . ? 
C2A N4A H4A 116.4 . . ? 
C7A N4A H4A 116.4 . . ? 
C29A N5A C31A 125.8(4) . . ? 
C29A N5A H5A1 117.1 . . ? 
C31A N5A H5A1 117.1 . . ? 
C30A N6A C35A 127.1(3) . . ? 
C30A N6A H6A 116.5 . . ? 
C35A N6A H6A 116.5 . . ? 
C60A O3A C65A 117.1(3) . . ? 
C62A O4A C66A 115.8(5) . . ? 
C68A O5A C73A 119.6(5) . . ? 
C70A O6A C79A 115.8(5) . . ? 
C4A O8A C9A 115.8(5) . . ? 
C6A O9A C10A 117.0(4) . . ? 
C12A O11A C17A 119.8(4) . . ? 
C14A O12A C23A 118.8(4) . . ? 
C32A O14A C37A 116.4(4) . . ? 
C34A O15A C38A 117.6(3) . . ? 
C40A O17A C45A 117.5(3) . . ? 
C42A O18A C51A 120.3(3) . . ? 
 
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 
N1 C3 C5 C7 -0.7(7) . . . . ? 
N1 C4 C6 C7 -0.7(7) . . . . ? 
C3 C5 C7 C6 -2.5(6) . . . . ? 
C3 C5 C7 C8 178.6(4) . . . . ? 
C4 C6 C7 C5 3.2(6) . . . . ? 
C4 C6 C7 C8 -177.8(4) . . . . ? 
C5 C7 C8 C9 4.7(6) . . . . ? 
C6 C7 C8 C9 -174.2(4) . . . . ? 
C5 C7 C8 C10 -176.7(4) . . . . ? 
C6 C7 C8 C10 4.5(6) . . . . ? 
C10 C8 C9 C11 -0.8(7) . . . . ? 
C7 C8 C9 C11 177.9(5) . . . . ? 
C9 C8 C10 C12 0.7(7) . . . . ? 
C7 C8 C10 C12 -178.0(5) . . . . ? 
C8 C9 C11 C13 0.5(8) . . . . ? 
C8 C10 C12 C13 -0.4(8) . . . . ? 
C8A C3A C4A C5A 2.8(7) . . . . ? 
N3A C3A C4A C5A -178.2(4) . . . . ? 
C8A C3A C4A O8A -178.7(4) . . . . ? 
N3A C3A C4A O8A 0.4(6) . . . . ? 
O8A C4A C5A C6A 179.6(4) . . . . ? 
C3A C4A C5A C6A -2.0(8) . . . . ? 
C4A C5A C6A O9A 178.9(5) . . . . ? 
C4A C5A C6A C7A -0.7(7) . . . . ? 
O9A C6A C7A C8A -177.0(4) . . . . ? 
C5A C6A C7A C8A 2.7(7) . . . . ? 
O9A C6A C7A N4A -2.1(6) . . . . ? 
C5A C6A C7A N4A 177.6(4) . . . . ? 
N4A C7A C8A C3A -176.5(4) . . . . ? 
C6A C7A C8A C3A -1.9(7) . . . . ? 
C4A C3A C8A C7A -0.8(7) . . . . ? 
N3A C3A C8A C7A -179.8(4) . . . . ? 
O10A C2A C11A C16A 6.4(6) . . . . ? 
N4A C2A C11A C16A -170.5(4) . . . . ? 
O10A C2A C11A C12A 179.2(5) . . . . ? 
N4A C2A C11A C12A 2.4(7) . . . . ? 
C16A C11A C12A O11A 179.0(4) . . . . ? 
C2A C11A C12A O11A 6.3(7) . . . . ? 
C16A C11A C12A C13A -0.6(7) . . . . ? 
C2A C11A C12A C13A -173.4(5) . . . . ? 
O11A C12A C13A C14A -177.4(4) . . . . ? 
C11A C12A C13A C14A 2.3(7) . . . . ? 
C12A C13A C14A O12A 177.0(4) . . . . ? 
C12A C13A C14A C15A -1.6(7) . . . . ? 
O12A C14A C15A C16A -179.3(4) . . . . ? 
C13A C14A C15A C16A -0.8(7) . . . . ? 
O12A C14A C15A C29A -3.3(7) . . . . ? 
C13A C14A C15A C29A 175.3(4) . . . . ? 
C14A C15A C16A C11A 2.5(7) . . . . ? 
C29A C15A C16A C11A -174.0(4) . . . . ? 
C12A C11A C16A C15A -1.9(7) . . . . ? 
C2A C11A C16A C15A 171.9(4) . . . . ? 
O11A C17A C18A C21A 173.1(5) . . . . ? 
O11A C17A C18A C19A -61.9(7) . . . . ? 
C21A C18A C19A C20A -63.2(8) . . . . ? 
C17A C18A C19A C20A 174.1(6) . . . . ? 
C19A C18A C21A C22A 171.0(6) . . . . ? 
C17A C18A C21A C22A -65.7(7) . . . . ? 
O12A C23A C24A C27A 72.0(9) . . . . ? 
O12A C23A C24A C25A -155.6(8) . . . . ? 
C23A C24A C25A C26A 155.2(10) . . . . ? 
C27A C24A C25A C26A -74.9(13) . . . . ? 
C23A C24A C27A C28A 72.8(10) . . . . ? 
C25A C24A C27A C28A -57.9(11) . . . . ? 
C16A C15A C29A O13A -12.1(6) . . . . ? 
C14A C15A C29A O13A 171.8(5) . . . . ? 
C16A C15A C29A N5A 164.4(4) . . . . ? 
C14A C15A C29A N5A -11.7(7) . . . . ? 
C36A C31A C32A O14A 178.1(4) . . . . ? 
N5A C31A C32A O14A 0.5(6) . . . . ? 
C36A C31A C32A C33A -1.9(7) . . . . ? 
N5A C31A C32A C33A -179.5(4) . . . . ? 
O14A C32A C33A C34A -178.4(4) . . . . ? 
C31A C32A C33A C34A 1.6(7) . . . . ? 
C32A C33A C34A O15A -180.0(4) . . . . ? 
C32A C33A C34A C35A 0.5(7) . . . . ? 
O15A C34A C35A C36A 178.2(4) . . . . ? 
C33A C34A C35A C36A -2.2(6) . . . . ? 
O15A C34A C35A N6A -2.2(5) . . . . ? 
C33A C34A C35A N6A 177.4(4) . . . . ? 
C34A C35A C36A C31A 1.9(6) . . . . ? 
N6A C35A C36A C31A -177.6(4) . . . . ? 
C32A C31A C36A C35A 0.1(7) . . . . ? 
N5A C31A C36A C35A 177.6(4) . . . . ? 
O16A C30A C39A C44A -13.2(6) . . . . ? 
N6A C30A C39A C44A 165.4(4) . . . . ? 
O16A C30A C39A C40A 168.8(4) . . . . ? 
N6A C30A C39A C40A -12.6(6) . . . . ? 
C44A C39A C40A O17A 175.0(4) . . . . ? 
C30A C39A C40A O17A -7.1(6) . . . . ? 
C44A C39A C40A C41A -3.9(6) . . . . ? 
C30A C39A C40A C41A 174.0(4) . . . . ? 
O17A C40A C41A C42A -176.6(4) . . . . ? 
C39A C40A C41A C42A 2.2(6) . . . . ? 
C40A C41A C42A O18A -179.5(4) . . . . ? 
C40A C41A C42A C43A 2.2(6) . . . . ? 
O18A C42A C43A C44A 176.9(4) . . . . ? 
C41A C42A C43A C44A -4.7(6) . . . . ? 
O18A C42A C43A C57A -0.7(7) . . . . ? 
C41A C42A C43A C57A 177.7(5) . . . . ? 
C40A C39A C44A C43A 1.3(6) . . . . ? 
C30A C39A C44A C43A -176.9(4) . . . . ? 
C42A C43A C44A C39A 3.0(7) . . . . ? 
C57A C43A C44A C39A -179.1(5) . . . . ? 
O17A C45A C46A C47A -64.7(5) . . . . ? 
O17A C45A C46A C49A 167.2(4) . . . . ? 
C45A C46A C47A C48A -66.2(6) . . . . ? 
C49A C46A C47A C48A 58.2(6) . . . . ? 
C47A C46A C49A C50A 62.5(6) . . . . ? 
C45A C46A C49A C50A -170.5(5) . . . . ? 
O18A C51A C52A C53A 59.6(6) . . . . ? 
O18A C51A C52A C55A -173.5(4) . . . . ? 
C51A C52A C53A C54A 60.2(6) . . . . ? 
C55A C52A C53A C54A -63.9(6) . . . . ? 
C53A C52A C55A C56A -61.1(6) . . . . ? 
C51A C52A C55A C56A 173.6(5) . . . . ? 
C42A C43A C57A O1A -173.0(7) . . . . ? 
C44A C43A C57A O1A 9.4(9) . . . . ? 
C42A C43A C57A N1A 17.3(9) . . . . ? 
C44A C43A C57A N1A -160.3(5) . . . . ? 
C64A C59A C60A O3A -179.5(4) . . . . ? 
N1A C59A C60A O3A 0.4(6) . . . . ? 
C64A C59A C60A C61A 2.2(7) . . . . ? 
N1A C59A C60A C61A -177.9(4) . . . . ? 
O3A C60A C61A C62A -178.3(5) . . . . ? 
C59A C60A C61A C62A -0.2(8) . . . . ? 
C60A C61A C62A O4A 178.8(5) . . . . ? 
C60A C61A C62A C63A -2.3(8) . . . . ? 
O4A C62A C63A N2A -1.0(7) . . . . ? 
C61A C62A C63A N2A 179.9(5) . . . . ? 
O4A C62A C63A C64A -178.3(4) . . . . ? 
C61A C62A C63A C64A 2.7(8) . . . . ? 
C60A C59A C64A C63A -1.8(7) . . . . ? 
N1A C59A C64A C63A 178.3(4) . . . . ? 
C62A C63A C64A C59A -0.6(7) . . . . ? 
N2A C63A C64A C59A -177.9(4) . . . . ? 
O2A C58A C67A C72A 4.3(7) . . . . ? 
N2A C58A C67A C72A -175.4(5) . . . . ? 
O2A C58A C67A C68A -177.6(5) . . . . ? 
N2A C58A C67A C68A 2.6(8) . . . . ? 
C72A C67A C68A O5A 177.1(5) . . . . ? 
C58A C67A C68A O5A -0.8(8) . . . . ? 
C72A C67A C68A C69A -0.6(7) . . . . ? 
C58A C67A C68A C69A -178.6(5) . . . . ? 
O5A C68A C69A C70A -176.8(5) . . . . ? 
C67A C68A C69A C70A 0.8(9) . . . . ? 
C68A C69A C70A O6A 178.3(5) . . . . ? 
C68A C69A C70A C71A -2.0(9) . . . . ? 
C69A C70A C71A C72A 2.8(8) . . . . ? 
O6A C70A C71A C72A -177.5(4) . . . . ? 
C69A C70A C71A C1A 179.0(5) . . . . ? 
O6A C70A C71A C1A -1.3(8) . . . . ? 
O7A C1A C71A C72A 6.3(7) . . . . ? 
N3A C1A C71A C72A -174.8(5) . . . . ? 
O7A C1A C71A C70A -169.9(5) . . . . ? 
N3A C1A C71A C70A 9.0(8) . . . . ? 
C68A C67A C72A C71A 1.8(8) . . . . ? 
C58A C67A C72A C71A -180.0(5) . . . . ? 
C70A C71A C72A C67A -2.8(8) . . . . ? 
C1A C71A C72A C67A -179.5(5) . . . . ? 
O5A C73A C74A C77A -71(2) . . . . ? 
O5A C73A C74A C75A 164.0(8) . . . . ? 
O5A C73A C74A C77B -69(2) . . . . ? 
C77A C74A C75A C76A 132.7(16) . . . . ? 
C77B C74A C75A C76A 143.6(17) . . . . ? 
C73A C74A C75A C76A -98.5(12) . . . . ? 
C75A C74A C77A C78A 66(2) . . . . ? 
C77B C74A C77A C78A -72(13) . . . . ? 
C73A C74A C77A C78A -61(3) . . . . ? 
C77A C74A C77B C78B -23(11) . . . . ? 
C75A C74A C77B C78B -70(3) . . . . ? 
C73A C74A C77B C78B 167(2) . . . . ? 
O6A C79A C80A C83A 65.6(7) . . . . ? 
O6A C79A C80A C81A -165.2(6) . . . . ? 
C83A C80A C81A C82A 62.3(13) . . . . ? 
C79A C80A C81A C82A -63.5(12) . . . . ? 
C81A C80A C83A C84A 59.3(11) . . . . ? 
C79A C80A C83A C84A -176.5(7) . . . . ? 
C6 C4 N1 C3 -2.6(7) . . . . ? 
C6 C4 N1 C2 173.5(4) . . . . ? 
C5 C3 N1 C4 3.3(6) . . . . ? 
C5 C3 N1 C2 -172.8(4) . . . . ? 
C1 C2 N1 C4 -81.0(5) . . . . ? 
C1 C2 N1 C3 95.1(5) . . . . ? 
C9 C11 C13 C12 -0.1(9) . . . . ? 
C10 C12 C13 C11 0.0(9) . . . . ? 
O1A C57A N1A C59A 7.6(10) . . . . ? 
C43A C57A N1A C59A 177.0(5) . . . . ? 
C64A C59A N1A C57A -15.6(7) . . . . ? 
C60A C59A N1A C57A 164.5(5) . . . . ? 
O2A C58A N2A C63A -3.3(9) . . . . ? 
C67A C58A N2A C63A 176.5(4) . . . . ? 
C62A C63A N2A C58A 171.1(5) . . . . ? 
C64A C63A N2A C58A -11.7(7) . . . . ? 
O7A C1A N3A C3A -1.1(8) . . . . ? 
C71A C1A N3A C3A -179.9(5) . . . . ? 
C8A C3A N3A C1A -2.0(8) . . . . ? 
C4A C3A N3A C1A 179.0(5) . . . . ? 
O10A C2A N4A C7A -3.4(7) . . . . ? 
C11A C2A N4A C7A 173.4(4) . . . . ? 
C8A C7A N4A C2A -23.4(7) . . . . ? 
C6A C7A N4A C2A 161.9(4) . . . . ? 
O13A C29A N5A C31A 5.2(7) . . . . ? 
C15A C29A N5A C31A -171.2(4) . . . . ? 
C36A C31A N5A C29A 31.5(7) . . . . ? 
C32A C31A N5A C29A -150.9(4) . . . . ? 
O16A C30A N6A C35A 1.0(6) . . . . ? 
C39A C30A N6A C35A -177.5(4) . . . . ? 
C36A C35A N6A C30A 9.8(7) . . . . ? 
C34A C35A N6A C30A -169.8(4) . . . . ? 
C61A C60A O3A C65A 6.4(8) . . . . ? 
C59A C60A O3A C65A -171.8(5) . . . . ? 
C63A C62A O4A C66A 171.2(6) . . . . ? 
C61A C62A O4A C66A -9.9(9) . . . . ? 
C67A C68A O5A C73A -172.6(6) . . . . ? 
C69A C68A O5A C73A 5.1(9) . . . . ? 
C74A C73A O5A C68A 163.6(6) . . . . ? 
C69A C70A O6A C79A -8.0(8) . . . . ? 
C71A C70A O6A C79A 172.3(5) . . . . ? 
C80A C79A O6A C70A -164.8(5) . . . . ? 
C5A C4A O8A C9A -8.1(7) . . . . ? 
C3A C4A O8A C9A 173.4(4) . . . . ? 
C5A C6A O9A C10A 7.7(7) . . . . ? 
C7A C6A O9A C10A -172.7(4) . . . . ? 
C13A C12A O11A C17A 4.1(7) . . . . ? 
C11A C12A O11A C17A -175.5(5) . . . . ? 
C18A C17A O11A C12A 165.8(4) . . . . ? 
C15A C14A O12A C23A -178.5(5) . . . . ? 
C13A C14A O12A C23A 2.9(7) . . . . ? 
C24A C23A O12A C14A 177.7(6) . . . . ? 
C31A C32A O14A C37A -179.1(5) . . . . ? 
C33A C32A O14A C37A 0.8(7) . . . . ? 
C35A C34A O15A C38A -178.8(4) . . . . ? 
C33A C34A O15A C38A 1.7(6) . . . . ? 
C41A C40A O17A C45A 6.3(6) . . . . ? 
C39A C40A O17A C45A -172.6(3) . . . . ? 
C46A C45A O17A C40A 177.1(3) . . . . ? 
C43A C42A O18A C51A -179.4(4) . . . . ? 
C41A C42A O18A C51A 2.2(6) . . . . ? 
C52A C51A O18A C42A -170.8(4) . . . . ? 

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
         1     0.275     0.022     0.069      28.7       1.9
         2     0.799     0.008     0.216     194.8      33.0
         3     0.500     0.000     0.500     339.2      84.7
         4     0.201    -0.008     0.784     194.3      33.3
         5     0.725    -0.022     0.931      29.0       1.7
         6     0.415     0.010     0.090       6.2       0.8
         7     0.894     0.028     0.894       9.3       0.4
         8     0.500     0.500     0.000     339.3      84.8
         9     0.275     0.478     0.569      28.8       2.2
        10     0.799     0.492     0.716     194.6      32.5
        11     0.201     0.508     0.284     194.4      34.0
        12     0.894     0.472     0.394       9.3       0.7
        13     0.725     0.522     0.431      29.0       1.3
        14     0.415     0.490     0.590       6.2       0.7
        15     0.585     0.510     0.410       6.3       0.6
        16     0.106     0.528     0.606       9.3       0.4
        17     0.106     0.972     0.106       9.3       0.7
        18     0.585     0.990     0.910       6.3       0.5
_platon_squeeze_details
;
;

 
_diffrn_measured_fraction_theta_max    0.978 
_diffrn_reflns_theta_full              25.10 
_diffrn_measured_fraction_theta_full   0.978 
_refine_diff_density_max    0.922 
_refine_diff_density_min   -0.505 
_refine_diff_density_rms    0.076 
