 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C31 H55 F6 N2 P'
_chemical_formula_weight          600.74
 
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'
 'F'  'F'   0.0171   0.0103
 '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            Orthorhombic
_symmetry_space_group_name_H-M    P2(1)2(1)2(1)
_symmetry_space_group_name_hall   'P 2ac 2ab'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, y+1/2, -z+1/2'
 
_cell_length_a                    8.5353(4)
_cell_length_b                    9.3386(3)
_cell_length_c                    43.444(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      3462.9(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     4281
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       26.02
 
_exptl_crystal_description        needle
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.60
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.152
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1296
_exptl_absorpt_coefficient_mu     0.133
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9246
_exptl_absorpt_correction_T_max   0.9868
_exptl_absorpt_process_details    'SORTAV (Blessing, 1997)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method        'ω and φ scans to fill Ewald sphere'
_diffrn_detector_area_resol_mean  '9.091 pixels/mm'
_diffrn_standards_number          'n/a'
_diffrn_standards_interval_count  'n/a'
_diffrn_standards_interval_time   'n/a'
_diffrn_standards_decay_%         'n/a'
_diffrn_reflns_number             7474
_diffrn_reflns_av_R_equivalents   0.0494
_diffrn_reflns_av_sigmaI/netI     0.0847
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        7
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -49
_diffrn_reflns_limit_l_max        40
_diffrn_reflns_theta_min          3.04
_diffrn_reflns_theta_max          26.03
_reflns_number_total              4301
_reflns_number_gt                 2567
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_cell_refinement        'DENZO and COLLECT'
_computing_data_reduction         'DENZO and COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     ?
_computing_publication_material   SHELXL-97
 
_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 > 2σ(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)+(0.1358P)²+0.1529P] 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_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.1(2)
_refine_ls_number_reflns          4301
_refine_ls_number_parameters      363
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1411
_refine_ls_R_factor_gt            0.0756
_refine_ls_wR_factor_ref          0.2279
_refine_ls_wR_factor_gt           0.1952
_refine_ls_goodness_of_fit_ref    1.028
_refine_ls_restrained_S_all       1.028
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C 0.4717(6) 0.8465(5) 0.70915(15) 0.0628(15) Uani 1 1 d . . .
C2 C 0.6219(6) 0.8010(7) 0.71627(16) 0.0783(18) Uani 1 1 d . . .
H2 H 0.7051 0.8673 0.7191 0.094 Uiso 1 1 calc R . .
C3 C 0.6456(7) 0.6578(7) 0.71909(18) 0.086(2) Uani 1 1 d . . .
H3 H 0.7479 0.6233 0.7234 0.103 Uiso 1 1 calc R . .
C4 C 0.5240(8) 0.5610(7) 0.71575(17) 0.081(2) Uani 1 1 d . . .
H4 H 0.5439 0.4617 0.7185 0.097 Uiso 1 1 calc R . .
C5 C 0.3731(7) 0.6062(5) 0.70847(18) 0.0752(18) Uani 1 1 d . . .
H5 H 0.2896 0.5404 0.7056 0.090 Uiso 1 1 calc R . .
C6 C 0.3519(6) 0.7505(5) 0.70574(15) 0.0627(16) Uani 1 1 d . . .
C7 C 0.2593(7) 0.9675(6) 0.69918(18) 0.083(2) Uani 1 1 d . . .
H7 H 0.1896 1.0446 0.6952 0.100 Uiso 1 1 calc R . .
C8 C 0.0595(6) 0.7770(7) 0.69374(19) 0.088(2) Uani 1 1 d . . .
H8A H -0.0183 0.8527 0.6983 0.106 Uiso 1 1 calc R . .
H8B H 0.0386 0.6954 0.7077 0.106 Uiso 1 1 calc R . .
C9 C 0.0400(9) 0.7292(9) 0.6614(2) 0.116(3) Uani 1 1 d . . .
H9A H 0.1119 0.6474 0.6583 0.139 Uiso 1 1 calc R . .
H9B H -0.0679 0.6913 0.6595 0.139 Uiso 1 1 calc R . .
C10 C 0.0647(9) 0.8290(10) 0.6356(2) 0.114(3) Uani 1 1 d . . .
H10A H -0.0036 0.9132 0.6391 0.137 Uiso 1 1 calc R . .
H10B H 0.1743 0.8632 0.6367 0.137 Uiso 1 1 calc R . .
C11 C 0.0375(11) 0.7801(11) 0.6044(3) 0.143(3) Uani 1 1 d . . .
H11A H -0.0728 0.7477 0.6033 0.172 Uiso 1 1 calc R . .
H11B H 0.1036 0.6942 0.6013 0.172 Uiso 1 1 calc R . .
C12 C 0.0637(12) 0.8744(11) 0.5778(3) 0.133(3) Uani 1 1 d . . .
H12A H 0.1737 0.9080 0.5786 0.159 Uiso 1 1 calc R . .
H12B H -0.0040 0.9597 0.5803 0.159 Uiso 1 1 calc R . .
C13 C 0.0350(13) 0.8143(12) 0.5465(3) 0.153(3) Uani 1 1 d . . .
H13A H 0.0992 0.7265 0.5447 0.183 Uiso 1 1 calc R . .
H13B H -0.0760 0.7835 0.5459 0.183 Uiso 1 1 calc R . .
C14 C 0.0625(13) 0.8969(12) 0.5190(3) 0.149(4) Uani 1 1 d . . .
H14A H -0.0007 0.9853 0.5209 0.179 Uiso 1 1 calc R . .
H14B H 0.1738 0.9266 0.5195 0.179 Uiso 1 1 calc R . .
C15 C 0.0334(14) 0.8403(12) 0.4891(3) 0.154(4) Uani 1 1 d . . .
H15A H -0.0781 0.8110 0.4888 0.185 Uiso 1 1 calc R . .
H15B H 0.0956 0.7510 0.4876 0.185 Uiso 1 1 calc R . .
C16 C 0.0597(15) 0.9165(13) 0.4612(3) 0.169(4) Uani 1 1 d . . .
H16A H -0.0072 1.0030 0.4621 0.203 Uiso 1 1 calc R . .
H16B H 0.1696 0.9504 0.4619 0.203 Uiso 1 1 calc R . .
C17 C 0.0373(14) 0.8559(11) 0.4314(3) 0.150(4) Uani 1 1 d . . .
H17A H 0.0979 0.7656 0.4314 0.180 Uiso 1 1 calc R . .
H17B H -0.0745 0.8280 0.4305 0.180 Uiso 1 1 calc R . .
C18 C 0.0696(18) 0.9222(17) 0.4034(4) 0.204(6) Uani 1 1 d . . .
H18A H 0.1838 0.9408 0.4034 0.244 Uiso 1 1 calc R . .
H18B H 0.0182 1.0172 0.4043 0.244 Uiso 1 1 calc R . .
C19 C 0.0340(17) 0.8660(15) 0.3735(4) 0.213(6) Uani 1 1 d . . .
H19A H -0.0698 0.8213 0.3738 0.320 Uiso 1 1 calc R . .
H19B H 0.1128 0.7944 0.3678 0.320 Uiso 1 1 calc R . .
H19C H 0.0348 0.9439 0.3584 0.320 Uiso 1 1 calc R . .
C20 C 0.4971(8) 1.1183(6) 0.7023(2) 0.096(2) Uani 1 1 d . . .
H20A H 0.4280 1.1979 0.7088 0.115 Uiso 1 1 calc R . .
H20B H 0.5878 1.1159 0.7165 0.115 Uiso 1 1 calc R . .
C21 C 0.5518(18) 1.1451(15) 0.6718(3) 0.226(7) Uani 1 1 d . . .
H21A H 0.5273 1.2477 0.6688 0.271 Uiso 1 1 calc R . .
H21B H 0.6671 1.1412 0.6741 0.271 Uiso 1 1 calc R . .
C22 C 0.530(2) 1.0929(13) 0.6453(4) 0.225(8) Uani 1 1 d . . .
H22A H 0.4152 1.0957 0.6429 0.270 Uiso 1 1 calc R . .
H22B H 0.5565 0.9904 0.6481 0.270 Uiso 1 1 calc R . .
C23 C 0.5847(17) 1.1220(17) 0.6158(4) 0.216(7) Uani 1 1 d . . .
H23A H 0.6028 1.2268 0.6156 0.260 Uiso 1 1 calc R . .
H23B H 0.6900 1.0778 0.6150 0.260 Uiso 1 1 calc R . .
C24 C 0.5224(17) 1.0941(12) 0.5884(4) 0.176(5) Uani 1 1 d . . .
H24A H 0.4195 1.1429 0.5885 0.211 Uiso 1 1 calc R . .
H24B H 0.4993 0.9902 0.5887 0.211 Uiso 1 1 calc R . .
C25 C 0.5874(16) 1.1216(16) 0.5578(4) 0.189(5) Uani 1 1 d . . .
H25A H 0.6205 1.2232 0.5584 0.227 Uiso 1 1 calc R . .
H25B H 0.6855 1.0651 0.5571 0.227 Uiso 1 1 calc R . .
C26 C 0.522(2) 1.1041(14) 0.5292(5) 0.197(6) Uani 1 1 d . . .
H26A H 0.4213 1.1563 0.5300 0.236 Uiso 1 1 calc R . .
H26B H 0.4948 1.0012 0.5279 0.236 Uiso 1 1 calc R . .
C27 C 0.5879(16) 1.1385(14) 0.5000(4) 0.170(4) Uani 1 1 d . . .
H27A H 0.6187 1.2405 0.5015 0.204 Uiso 1 1 calc R . .
H27B H 0.6869 1.0836 0.4989 0.204 Uiso 1 1 calc R . .
C28 C 0.521(3) 1.1246(16) 0.4715(5) 0.227(7) Uani 1 1 d . . .
H28A H 0.4198 1.1757 0.4730 0.273 Uiso 1 1 calc R . .
H28B H 0.4946 1.0217 0.4697 0.273 Uiso 1 1 calc R . .
C29 C 0.5799(17) 1.1616(16) 0.4431(4) 0.181(5) Uani 1 1 d . . .
H29A H 0.6807 1.1095 0.4418 0.217 Uiso 1 1 calc R . .
H29B H 0.6083 1.2639 0.4453 0.217 Uiso 1 1 calc R . .
C30 C 0.518(3) 1.1518(18) 0.4134(5) 0.246(8) Uani 1 1 d . . .
H30A H 0.4884 1.0498 0.4110 0.295 Uiso 1 1 calc R . .
H30B H 0.4174 1.2051 0.4144 0.295 Uiso 1 1 calc R . .
C31 C 0.579(2) 1.1879(16) 0.3867(4) 0.220(6) Uani 1 1 d . . .
H31A H 0.6764 1.1341 0.3834 0.331 Uiso 1 1 calc R . .
H31B H 0.6021 1.2907 0.3866 0.331 Uiso 1 1 calc R . .
H31C H 0.5051 1.1657 0.3701 0.331 Uiso 1 1 calc R . .
N1 N 0.2185(5) 0.8329(5) 0.69980(12) 0.0709(16) Uani 1 1 d . . .
N2 N 0.4106(5) 0.9824(4) 0.70478(14) 0.0720(16) Uani 1 1 d . . .
F1 F 0.1177(9) 0.8929(7) 0.81341(15) 0.202(3) Uani 1 1 d . . .
F2 F 0.1887(4) 0.7893(6) 0.77225(13) 0.151(2) Uani 1 1 d . . .
F3 F -0.0006(7) 0.9368(5) 0.7707(2) 0.198(3) Uani 1 1 d . . .
F4 F -0.1297(6) 0.8140(7) 0.80590(16) 0.176(3) Uani 1 1 d . . .
F5 F 0.0562(6) 0.6670(5) 0.80896(14) 0.151(2) Uani 1 1 d . . .
F6 F -0.0574(7) 0.7094(6) 0.76547(14) 0.178(2) Uani 1 1 d . . .
P1 P 0.03112(18) 0.80189(16) 0.78927(5) 0.0755(6) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C6 1.368(7) . ?
C1 N2 1.386(6) . ?
C1 C2 1.386(7) . ?
C2 C3 1.357(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.365(7) . ?
C5 H5 0.9500 . ?
C6 N1 1.398(6) . ?
C7 N1 1.305(7) . ?
C7 N2 1.321(7) . ?
C7 H7 0.9500 . ?
C8 N1 1.478(7) . ?
C8 C9 1.482(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.475(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.449(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.468(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.494(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.440(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.424(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.425(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.423(15) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.396(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.433(17) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.427(15) . ?
C20 N2 1.472(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.262(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.392(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.327(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.464(19) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.372(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.424(18) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.369(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.376(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.40(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.317(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
F1 P1 1.539(6) . ?
F2 P1 1.539(4) . ?
F3 P1 1.521(5) . ?
F4 P1 1.556(5) . ?
F5 P1 1.538(5) . ?
F6 P1 1.545(5) . ?
 
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
C6 C1 N2 107.7(5) . . ?
C6 C1 C2 121.0(5) . . ?
N2 C1 C2 131.3(5) . . ?
C3 C2 C1 117.4(5) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C2 C3 C4 121.5(5) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 121.3(5) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 116.3(5) . . ?
C6 C5 H5 121.9 . . ?
C4 C5 H5 121.9 . . ?
C5 C6 C1 122.5(5) . . ?
C5 C6 N1 131.9(5) . . ?
C1 C6 N1 105.6(4) . . ?
N1 C7 N2 111.0(5) . . ?
N1 C7 H7 124.5 . . ?
N2 C7 H7 124.5 . . ?
N1 C8 C9 112.2(5) . . ?
N1 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 121.0(7) . . ?
C10 C9 H9A 107.1 . . ?
C8 C9 H9A 107.1 . . ?
C10 C9 H9B 107.1 . . ?
C8 C9 H9B 107.1 . . ?
H9A C9 H9B 106.8 . . ?
C11 C10 C9 119.4(8) . . ?
C11 C10 H10A 107.5 . . ?
C9 C10 H10A 107.5 . . ?
C11 C10 H10B 107.5 . . ?
C9 C10 H10B 107.5 . . ?
H10A C10 H10B 107.0 . . ?
C10 C11 C12 121.4(9) . . ?
C10 C11 H11A 107.0 . . ?
C12 C11 H11A 107.0 . . ?
C10 C11 H11B 107.0 . . ?
C12 C11 H11B 107.0 . . ?
H11A C11 H11B 106.7 . . ?
C11 C12 C13 117.7(9) . . ?
C11 C12 H12A 107.9 . . ?
C13 C12 H12A 107.9 . . ?
C11 C12 H12B 107.9 . . ?
C13 C12 H12B 107.9 . . ?
H12A C12 H12B 107.2 . . ?
C14 C13 C12 121.9(10) . . ?
C14 C13 H13A 106.9 . . ?
C12 C13 H13A 106.9 . . ?
C14 C13 H13B 106.9 . . ?
C12 C13 H13B 106.9 . . ?
H13A C13 H13B 106.7 . . ?
C15 C14 C13 121.9(10) . . ?
C15 C14 H14A 106.8 . . ?
C13 C14 H14A 106.8 . . ?
C15 C14 H14B 106.8 . . ?
C13 C14 H14B 106.8 . . ?
H14A C14 H14B 106.7 . . ?
C14 C15 C16 124.3(11) . . ?
C14 C15 H15A 106.2 . . ?
C16 C15 H15A 106.2 . . ?
C14 C15 H15B 106.2 . . ?
C16 C15 H15B 106.2 . . ?
H15A C15 H15B 106.4 . . ?
C17 C16 C15 123.6(12) . . ?
C17 C16 H16A 106.4 . . ?
C15 C16 H16A 106.4 . . ?
C17 C16 H16B 106.4 . . ?
C15 C16 H16B 106.4 . . ?
H16A C16 H16B 106.5 . . ?
C18 C17 C16 126.2(13) . . ?
C18 C17 H17A 105.8 . . ?
C16 C17 H17A 105.8 . . ?
C18 C17 H17B 105.8 . . ?
C16 C17 H17B 105.8 . . ?
H17A C17 H17B 106.2 . . ?
C17 C18 C19 126.0(15) . . ?
C17 C18 H18A 105.8 . . ?
C19 C18 H18A 105.8 . . ?
C17 C18 H18B 105.8 . . ?
C19 C18 H18B 105.8 . . ?
H18A C18 H18B 106.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N2 112.5(7) . . ?
C21 C20 H20A 109.1 . . ?
N2 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
N2 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 137.0(9) . . ?
C22 C21 H21A 102.9 . . ?
C20 C21 H21A 102.9 . . ?
C22 C21 H21B 102.9 . . ?
C20 C21 H21B 102.9 . . ?
H21A C21 H21B 105.1 . . ?
C21 C22 C23 135.8(12) . . ?
C21 C22 H22A 103.2 . . ?
C23 C22 H22A 103.2 . . ?
C21 C22 H22B 103.2 . . ?
C23 C22 H22B 103.2 . . ?
H22A C22 H22B 105.2 . . ?
C24 C23 C22 130.9(14) . . ?
C24 C23 H23A 104.5 . . ?
C22 C23 H23A 104.5 . . ?
C24 C23 H23B 104.5 . . ?
C22 C23 H23B 104.5 . . ?
H23A C23 H23B 105.7 . . ?
C23 C24 C25 128.8(14) . . ?
C23 C24 H24A 105.1 . . ?
C25 C24 H24A 105.1 . . ?
C23 C24 H24B 105.1 . . ?
C25 C24 H24B 105.1 . . ?
H24A C24 H24B 105.9 . . ?
C26 C25 C24 130.4(14) . . ?
C26 C25 H25A 104.7 . . ?
C24 C25 H25A 104.7 . . ?
C26 C25 H25B 104.7 . . ?
C24 C25 H25B 104.7 . . ?
H25A C25 H25B 105.7 . . ?
C25 C26 C27 128.3(15) . . ?
C25 C26 H26A 105.2 . . ?
C27 C26 H26A 105.2 . . ?
C25 C26 H26B 105.2 . . ?
C27 C26 H26B 105.2 . . ?
H26A C26 H26B 105.9 . . ?
C28 C27 C26 128.3(15) . . ?
C28 C27 H27A 105.2 . . ?
C26 C27 H27A 105.2 . . ?
C28 C27 H27B 105.2 . . ?
C26 C27 H27B 105.2 . . ?
H27A C27 H27B 105.9 . . ?
C27 C28 C29 129.5(17) . . ?
C27 C28 H28A 104.9 . . ?
C29 C28 H28A 104.9 . . ?
C27 C28 H28B 104.9 . . ?
C29 C28 H28B 104.9 . . ?
H28A C28 H28B 105.8 . . ?
C28 C29 C30 132.3(17) . . ?
C28 C29 H29A 104.2 . . ?
C30 C29 H29A 104.2 . . ?
C28 C29 H29B 104.2 . . ?
C30 C29 H29B 104.2 . . ?
H29A C29 H29B 105.5 . . ?
C31 C30 C29 130.0(19) . . ?
C31 C30 H30A 104.8 . . ?
C29 C30 H30A 104.8 . . ?
C31 C30 H30B 104.8 . . ?
C29 C30 H30B 104.8 . . ?
H30A C30 H30B 105.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C7 N1 C6 108.4(4) . . ?
C7 N1 C8 125.6(5) . . ?
C6 N1 C8 125.9(5) . . ?
C7 N2 C1 107.2(4) . . ?
C7 N2 C20 124.6(5) . . ?
C1 N2 C20 127.7(5) . . ?
F3 P1 F5 177.3(4) . . ?
F3 P1 F1 89.5(4) . . ?
F5 P1 F1 90.4(4) . . ?
F3 P1 F2 87.9(3) . . ?
F5 P1 F2 94.8(3) . . ?
F1 P1 F2 87.1(4) . . ?
F3 P1 F6 91.2(4) . . ?
F5 P1 F6 89.0(3) . . ?
F1 P1 F6 179.1(3) . . ?
F2 P1 F6 93.6(4) . . ?
F3 P1 F4 91.7(3) . . ?
F5 P1 F4 85.6(3) . . ?
F1 P1 F4 93.9(4) . . ?
F2 P1 F4 178.9(4) . . ?
F6 P1 F4 85.4(4) . . ?
 
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
C6 C1 C2 C3 1.3(10) . . . . ?
N2 C1 C2 C3 -179.9(7) . . . . ?
C1 C2 C3 C4 -1.6(11) . . . . ?
C2 C3 C4 C5 1.9(11) . . . . ?
C3 C4 C5 C6 -1.8(11) . . . . ?
C4 C5 C6 C1 1.5(11) . . . . ?
C4 C5 C6 N1 -177.6(6) . . . . ?
N2 C1 C6 C5 179.6(7) . . . . ?
C2 C1 C6 C5 -1.3(10) . . . . ?
N2 C1 C6 N1 -1.0(7) . . . . ?
C2 C1 C6 N1 178.0(6) . . . . ?
N1 C8 C9 C10 -58.6(9) . . . . ?
C8 C9 C10 C11 -177.2(8) . . . . ?
C9 C10 C11 C12 -178.7(8) . . . . ?
C10 C11 C12 C13 179.1(9) . . . . ?
C11 C12 C13 C14 -177.9(9) . . . . ?
C12 C13 C14 C15 -179.3(11) . . . . ?
C13 C14 C15 C16 -179.4(11) . . . . ?
C14 C15 C16 C17 176.8(11) . . . . ?
C15 C16 C17 C18 -176.1(13) . . . . ?
C16 C17 C18 C19 -174.1(14) . . . . ?
N2 C20 C21 C22 11(3) . . . . ?
C20 C21 C22 C23 179.3(18) . . . . ?
C21 C22 C23 C24 -156(2) . . . . ?
C22 C23 C24 C25 -177.1(17) . . . . ?
C23 C24 C25 C26 -174.6(19) . . . . ?
C24 C25 C26 C27 176.9(14) . . . . ?
C25 C26 C27 C28 -178.1(18) . . . . ?
C26 C27 C28 C29 177.5(16) . . . . ?
C27 C28 C29 C30 -179.2(18) . . . . ?
C28 C29 C30 C31 -179(2) . . . . ?
N2 C7 N1 C6 -1.0(8) . . . . ?
N2 C7 N1 C8 -178.3(6) . . . . ?
C5 C6 N1 C7 -179.5(8) . . . . ?
C1 C6 N1 C7 1.3(7) . . . . ?
C5 C6 N1 C8 -2.2(11) . . . . ?
C1 C6 N1 C8 178.5(6) . . . . ?
C9 C8 N1 C7 96.1(8) . . . . ?
C9 C8 N1 C6 -80.7(8) . . . . ?
N1 C7 N2 C1 0.4(8) . . . . ?
N1 C7 N2 C20 172.7(6) . . . . ?
C6 C1 N2 C7 0.4(7) . . . . ?
C2 C1 N2 C7 -178.5(7) . . . . ?
C6 C1 N2 C20 -171.6(7) . . . . ?
C2 C1 N2 C20 9.5(12) . . . . ?
C21 C20 N2 C7 -86.2(11) . . . . ?
C21 C20 N2 C1 84.6(11) . . . . ?
 
_diffrn_measured_fraction_theta_max    0.709
_diffrn_reflns_theta_full              26.03
_diffrn_measured_fraction_theta_full   0.709
_refine_diff_density_max    0.296
_refine_diff_density_min   -0.179
_refine_diff_density_rms    0.036
