 
data_iciq_378b-19_hfp-1580-1rt_20190905
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C17 H24 F3 N2 O5 P' 
_chemical_formula_weight          424.35

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'
 'F'  'F'   0.0171   0.0103
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            1
_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'
 
_cell_length_a                    11.8281(3)
_cell_length_b                    11.8983(3)
_cell_length_c                    19.0954(5)
_cell_angle_alpha                 72.310(2)
_cell_angle_beta                  72.182(2)
_cell_angle_gamma                 61.141(2)
_cell_volume                      2201.06(11)
_cell_formula_units_Z             4
_cell_measurement_temperature     298(2)
_cell_measurement_reflns_used   11199
_cell_measurement_theta_min     2.4600
_cell_measurement_theta_max     25.0970
 
_exptl_crystal_description       'block'
_exptl_crystal_colour             colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.281          
_exptl_crystal_F_000              888
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.400
_exptl_crystal_size_mid           0.200
_exptl_crystal_size_min           0.200
_exptl_absorpt_coefficient_mu     0.177
_shelx_estimated_absorpt_T_min    0.932
_shelx_estimated_absorpt_T_max    0.965
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min                   0.71158
_exptl_absorpt_correction_T_max                   1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       298(2)
_diffrn_radiation_wavelength      0.71075
_diffrn_radiation_type            MoK\a
_diffrn_source                    'Microfocus rotating anode X-ray tube' 
_diffrn_source_type               'Rigaku MicroMax-007HF'
_diffrn_source_power              50
_diffrn_source_current            24
_diffrn_source_size               '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator   'Confocal Max Flux optic'
_diffrn_detector_type             'PILATUS 200K'
_diffrn_measurement_device_type   '1/4chi goniometer' 
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean  5.8140 
_diffrn_reflns_number             30077
_diffrn_reflns_av_unetI/netI      0.0468
_diffrn_reflns_av_R_equivalents   0.0278
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -25
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_theta_min          2.100
_diffrn_reflns_theta_max          28.709
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.863
_diffrn_measured_fraction_theta_full  0.981
_diffrn_reflns_Laue_measured_fraction_max    0.863
_diffrn_reflns_Laue_measured_fraction_full   0.981
_diffrn_reflns_point_group_measured_fraction_max   0.737
_diffrn_reflns_point_group_measured_fraction_full  0.877
_reflns_number_total              16764
_reflns_number_gt                 11167
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.708
_reflns_Friedel_fraction_max      0.611
_reflns_Friedel_fraction_full     0.773
 
_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     'CrysAlisPro 1.171.40.35 (Rigaku OD, 2018)' 
_computing_cell_refinement     'CrysAlisPro 1.171.40.35 (Rigaku OD, 2018)' 
_computing_data_reduction      'CrysAlisPro 1.171.40.35 (Rigaku OD, 2018)' 
_computing_structure_solution
;
  SHELXT V2018/2 (Sheldrick 2018); G.M. Sheldrick (2015)
 "SHELXT - Integrated space-group and crystal-structure
 determination", Acta Cryst., A71, 3-8. 
;
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics
;
 SHELXle: C.B. Huebschle, G.M. Sheldrick & B. Dittrich
 J.Appl.Cryst. (2011) 44, 1281-1284.
; 
_computing_publication_material 'SHELXL-2018/3 (Sheldrick, 2018)' 
_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)+(0.0784P)²+0.0199P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Flack x determined using 4061 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.01(3)
_chemical_absolute_configuration  ad
_refine_ls_number_reflns          16764
_refine_ls_number_parameters      1365
_refine_ls_number_restraints      1131
_refine_ls_R_factor_all           0.0733
_refine_ls_R_factor_gt            0.0466
_refine_ls_wR_factor_ref          0.1366
_refine_ls_wR_factor_gt           0.1216
_refine_ls_goodness_of_fit_ref    1.014
_refine_ls_restrained_S_all       1.091
_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
C1A C 0.9108(7) 0.4140(6) 0.5895(3) 0.1013(16) Uani 1 1 d . . . . .
N1A N 0.9183(3) 0.2219(3) 0.68303(17) 0.0623(7) Uani 1 1 d . . . . .
H1A H 0.995344 0.210100 0.684292 0.075 Uiso 1 1 calc R U . . .
O1A O 0.7296(12) 0.3595(12) 0.6394(7) 0.087(3) Uani 0.484(9) 1 d . U P A 1
O1A' O 0.7622(16) 0.3249(16) 0.6146(8) 0.117(6) Uani 0.484(9) 1 d . U P A 2
P1A P 0.43156(9) 0.27191(10) 0.90842(6) 0.0692(3) Uani 1 1 d . . . . .
N2A N 0.6758(3) 0.1580(3) 0.83372(18) 0.0667(8) Uani 1 1 d . . . . .
H2A H 0.650882 0.128722 0.808058 0.080 Uiso 1 1 calc R U . . .
O2A O 0.8083(3) 0.2447(3) 0.83269(16) 0.0799(8) Uani 1 1 d . . . . .
C2A C 0.8505(5) 0.3201(5) 0.6364(3) 0.0821(12) Uani 1 1 d . . . . .
C3A C 0.8648(3) 0.1319(4) 0.7330(2) 0.0619(8) Uani 1 1 d . . . . .
H3A H 0.812213 0.119590 0.707540 0.074 Uiso 1 1 calc R U . . .
O3A O 0.4140(4) 0.4080(3) 0.86027(19) 0.0983(9) Uani 1 1 d . . . . .
F1A F 1.0078(7) 0.4024(7) 0.6133(4) 0.130(2) Uani 0.772(11) 1 d . U P B 1
F2A F 0.9490(10) 0.3983(8) 0.5183(4) 0.144(3) Uani 0.772(11) 1 d . U P B 1
F3A F 0.8237(6) 0.5374(5) 0.5873(4) 0.133(2) Uani 0.772(11) 1 d . U P B 1
F1A' F 0.897(3) 0.495(3) 0.6206(16) 0.157(7) Uani 0.228(11) 1 d . U P B 2
F2A' F 1.0514(18) 0.333(2) 0.5735(14) 0.128(6) Uani 0.228(11) 1 d . U P B 2
F3A' F 0.889(2) 0.453(2) 0.5268(12) 0.111(6) Uani 0.228(11) 1 d . U P B 2
C4A C 0.9765(4) -0.0005(4) 0.7572(2) 0.0686(9) Uani 1 1 d . . . . .
H4AA H 1.031930 0.014559 0.778170 0.082 Uiso 1 1 calc R U . . .
H4AB H 0.938189 -0.052980 0.796693 0.082 Uiso 1 1 calc R U . . .
O4A O 0.3710(3) 0.2080(3) 0.88809(19) 0.0887(8) Uani 1 1 d . . . . .
C5A C 1.0617(4) -0.0777(4) 0.6959(2) 0.0723(10) Uani 1 1 d . . . . .
C6A C 1.1695(4) -0.0590(5) 0.6497(3) 0.0893(13) Uani 1 1 d . . . . .
H6A H 1.190179 0.002998 0.656015 0.107 Uiso 1 1 calc R U . . .
C7A C 1.2457(5) -0.1317(6) 0.5948(3) 0.1048(16) Uani 1 1 d . . . . .
H7A H 1.317691 -0.117828 0.564261 0.126 Uiso 1 1 calc R U . . .
C8A C 1.2190(6) -0.2231(5) 0.5839(4) 0.1093(17) Uani 1 1 d . . . . .
H8A H 1.270865 -0.271005 0.546078 0.131 Uiso 1 1 calc R U . . .
C9A C 1.1139(7) -0.2432(6) 0.6300(4) 0.120(2) Uani 1 1 d . . . . .
H9A H 1.095688 -0.307176 0.624119 0.144 Uiso 1 1 calc R U . . .
C10A C 1.0347(5) -0.1710(5) 0.6849(3) 0.0981(15) Uani 1 1 d . . . . .
H10A H 0.962444 -0.185029 0.714837 0.118 Uiso 1 1 calc R U . . .
C11A C 0.7799(3) 0.1850(4) 0.8035(2) 0.0617(8) Uani 1 1 d . . . . .
C12A C 0.6048(4) 0.1769(4) 0.9084(2) 0.0712(10) Uani 1 1 d . . . . .
H12A H 0.634650 0.227422 0.924340 0.085 Uiso 1 1 calc R U . . .
C13A C 0.6344(5) 0.0487(6) 0.9626(3) 0.1169(19) Uani 1 1 d . . . . .
H13A H 0.726305 0.005768 0.964638 0.140 Uiso 1 1 calc R U . . .
H13B H 0.612269 -0.005804 0.946332 0.140 Uiso 1 1 calc R U . . .
H13Y H 0.583485 0.064274 1.011512 0.140 Uiso 1 1 calc R U . . .
C14A C 0.3977(8) 0.4456(6) 0.7838(3) 0.1211(19) Uani 1 1 d . . . . .
H14T H 0.309099 0.464686 0.781868 0.145 Uiso 1 1 calc R U . . .
H14R H 0.458959 0.374835 0.757060 0.145 Uiso 1 1 calc R U . . .
C15A C 0.4219(13) 0.5595(10) 0.7497(5) 0.190(4) Uani 1 1 d . . . . .
H15A H 0.441025 0.568335 0.696173 0.286 Uiso 1 1 calc R U . . .
H15B H 0.495363 0.550717 0.765967 0.286 Uiso 1 1 calc R U . . .
H15C H 0.345344 0.635576 0.764012 0.286 Uiso 1 1 calc R U . . .
O5A O 0.3838(7) 0.3011(8) 0.9904(4) 0.0888(16) Uani 0.825(12) 1 d D U P C 1
C16A C 0.2530(8) 0.3811(8) 1.0196(4) 0.119(2) Uani 0.825(12) 1 d D U P C 1
H16U H 0.197075 0.339755 1.024160 0.143 Uiso 0.825(12) 1 calc R U P C 1
H16V H 0.222798 0.464184 0.985418 0.143 Uiso 0.825(12) 1 calc R U P C 1
C17A C 0.2422(13) 0.4033(15) 1.0910(6) 0.180(5) Uani 0.825(12) 1 d D U P C 1
H17I H 0.167748 0.392062 1.124696 0.269 Uiso 0.825(12) 1 calc R U P C 1
H17' H 0.230807 0.490641 1.086164 0.269 Uiso 0.825(12) 1 calc R U P C 1
H17O H 0.320674 0.342076 1.110275 0.269 Uiso 0.825(12) 1 calc R U P C 1
O5V O 0.368(5) 0.283(4) 0.984(2) 0.100(5) Uani 0.175(12) 1 d D U P C 2
C16V C 0.338(4) 0.363(4) 1.0337(18) 0.113(5) Uani 0.175(12) 1 d D U P C 2
H16G H 0.285316 0.453077 1.013302 0.136 Uiso 0.175(12) 1 calc R U P C 2
H16H H 0.418060 0.356576 1.041599 0.136 Uiso 0.175(12) 1 calc R U P C 2
C17V C 0.263(5) 0.319(5) 1.106(2) 0.130(8) Uani 0.175(12) 1 d D U P C 2
H17J H 0.241184 0.372497 1.141011 0.195 Uiso 0.175(12) 1 calc R U P C 2
H17K H 0.183708 0.325466 1.097576 0.195 Uiso 0.175(12) 1 calc R U P C 2
H17P H 0.315919 0.229352 1.125759 0.195 Uiso 0.175(12) 1 calc R U P C 2
O1B O 0.4004(13) 0.751(2) 0.4153(6) 0.100(4) Uani 0.46(3) 1 d . U P D 1
O1B' O 0.4311(12) 0.6854(18) 0.4058(6) 0.096(4) Uani 0.54(3) 1 d . U P D 2
C1B C 0.6214(7) 0.6380(8) 0.4422(4) 0.116(2) Uani 1 1 d . . . . .
N1B N 0.5569(3) 0.7947(3) 0.33288(18) 0.0692(8) Uani 1 1 d . . . . .
H1B H 0.634826 0.789856 0.323733 0.083 Uiso 1 1 calc R U . . .
P1B P 0.35022(11) 0.72941(13) 0.11853(7) 0.0839(3) Uani 1 1 d . . . . .
C2B C 0.5225(5) 0.7177(6) 0.3922(3) 0.0948(14) Uani 1 1 d . . . . .
N2B N 0.3982(3) 0.8682(4) 0.18320(19) 0.0769(9) Uani 1 1 d . . . . .
H2B H 0.321132 0.900947 0.210122 0.092 Uiso 1 1 calc R U . . .
O2B O 0.6156(3) 0.7818(4) 0.17919(19) 0.0939(9) Uani 1 1 d . . . . .
C3B C 0.4687(4) 0.8867(4) 0.2828(2) 0.0729(10) Uani 1 1 d . . . . .
H3B H 0.378816 0.899247 0.307943 0.087 Uiso 1 1 calc R U . . .
F1B F 0.733(4) 0.596(3) 0.4087(19) 0.142(8) Uani 0.261(17) 1 d . U P E 1
F2B F 0.597(3) 0.567(3) 0.4873(17) 0.148(6) Uani 0.261(17) 1 d . U P E 1
F3B F 0.589(2) 0.730(3) 0.4942(13) 0.137(6) Uani 0.261(17) 1 d . U P E 1
F1B' F 0.7343(8) 0.6423(10) 0.4189(6) 0.126(3) Uani 0.739(17) 1 d . U P E 2
F2B' F 0.6488(9) 0.5057(9) 0.4540(6) 0.159(3) Uani 0.739(17) 1 d . U P E 2
F3B' F 0.5736(8) 0.6567(15) 0.5101(4) 0.158(3) Uani 0.739(17) 1 d . U P E 2
C4B C 0.4748(5) 1.0186(4) 0.2630(3) 0.0880(13) Uani 1 1 d . . . . .
H4BA H 0.565732 1.004671 0.244234 0.106 Uiso 1 1 calc R U . . .
H4BB H 0.426417 1.073853 0.223075 0.106 Uiso 1 1 calc R U . . .
O4B O 0.2097(3) 0.7748(4) 0.1465(2) 0.1017(11) Uani 1 1 d . . . . .
C5B C 0.4206(4) 1.0885(4) 0.3269(3) 0.0888(13) Uani 1 1 d . . . . .
C6B C 0.4928(6) 1.0617(6) 0.3792(4) 0.1143(19) Uani 1 1 d . . . . .
H6B H 0.580650 1.001451 0.373642 0.137 Uiso 1 1 calc R U . . .
C7B C 0.4354(8) 1.1237(7) 0.4396(5) 0.141(3) Uani 1 1 d . . . . .
H7B H 0.484596 1.102356 0.475416 0.170 Uiso 1 1 calc R U . . .
C8B C 0.3100(7) 1.2146(7) 0.4482(5) 0.127(2) Uani 1 1 d . . . . .
H8B H 0.271321 1.252695 0.490499 0.152 Uiso 1 1 calc R U . . .
C9B C 0.2401(6) 1.2500(6) 0.3935(5) 0.127(2) Uani 1 1 d . . . . .
H9B H 0.155618 1.317454 0.396785 0.152 Uiso 1 1 calc R U . . .
C10B C 0.2931(6) 1.1875(5) 0.3348(4) 0.1092(17) Uani 1 1 d . . . . .
H10B H 0.243312 1.211154 0.298908 0.131 Uiso 1 1 calc R U . . .
C11B C 0.5014(4) 0.8382(4) 0.2115(2) 0.0731(10) Uani 1 1 d . . . . .
C12B C 0.4080(4) 0.8489(5) 0.1098(2) 0.0800(11) Uani 1 1 d . . . . .
H12B H 0.500476 0.816741 0.084664 0.096 Uiso 1 1 calc R U . . .
C13B C 0.3296(7) 0.9760(6) 0.0629(3) 0.1189(19) Uani 1 1 d . . . . .
H13F H 0.361572 1.038946 0.058016 0.143 Uiso 1 1 calc R U . . .
H13G H 0.238533 1.008131 0.086716 0.143 Uiso 1 1 calc R U . . .
H13Z H 0.338903 0.961764 0.014191 0.143 Uiso 1 1 calc R U . . .
O3B O 0.439(3) 0.598(2) 0.1668(12) 0.110(3) Uani 0.571(16) 1 d D U P F 1
C14B C 0.3846(13) 0.5201(17) 0.2256(7) 0.128(3) Uani 0.571(16) 1 d D U P F 1
H14E H 0.372396 0.462365 0.205074 0.154 Uiso 0.571(16) 1 calc R U P F 1
H14H H 0.299526 0.575860 0.251089 0.154 Uiso 0.571(16) 1 calc R U P F 1
C15B C 0.4761(16) 0.4415(18) 0.2798(9) 0.149(5) Uani 0.571(16) 1 d D U P F 1
H15G H 0.444034 0.383081 0.317021 0.223 Uiso 0.571(16) 1 calc R U P F 1
H15X H 0.480956 0.499030 0.303570 0.223 Uiso 0.571(16) 1 calc R U P F 1
H15W H 0.561984 0.391933 0.253489 0.223 Uiso 0.571(16) 1 calc R U P F 1
O3W O 0.440(5) 0.613(3) 0.1643(17) 0.114(4) Uani 0.429(16) 1 d D U P F 2
C14W C 0.416(2) 0.5625(16) 0.2415(10) 0.131(4) Uani 0.429(16) 1 d D U P F 2
H14A H 0.325113 0.609425 0.263750 0.157 Uiso 0.429(16) 1 calc R U P F 2
H14B H 0.471519 0.570300 0.266700 0.157 Uiso 0.429(16) 1 calc R U P F 2
C15W C 0.449(3) 0.4222(19) 0.2482(15) 0.148(6) Uani 0.429(16) 1 d D U P F 2
H15D H 0.386488 0.399289 0.287695 0.222 Uiso 0.429(16) 1 calc R U P F 2
H15E H 0.535810 0.368504 0.259323 0.222 Uiso 0.429(16) 1 calc R U P F 2
H15F H 0.446382 0.408589 0.201819 0.222 Uiso 0.429(16) 1 calc R U P F 2
O5B O 0.3925(14) 0.6878(10) 0.0430(6) 0.114(3) Uani 0.662(12) 1 d D U P F 1
C16B C 0.5151(11) 0.6351(12) -0.0023(6) 0.129(3) Uani 0.662(12) 1 d D U P F 1
H16N H 0.581724 0.590837 0.028619 0.154 Uiso 0.662(12) 1 calc R U P F 1
H16M H 0.532111 0.705726 -0.037921 0.154 Uiso 0.662(12) 1 calc R U P F 1
C17B C 0.5269(17) 0.5455(15) -0.0422(9) 0.150(5) Uani 0.662(12) 1 d D U P F 1
H17U H 0.615504 0.507682 -0.069241 0.224 Uiso 0.662(12) 1 calc R U P F 1
H17V H 0.467531 0.590556 -0.076731 0.224 Uiso 0.662(12) 1 calc R U P F 1
H17W H 0.505787 0.477598 -0.007510 0.224 Uiso 0.662(12) 1 calc R U P F 1
O5Y O 0.380(3) 0.7245(19) 0.0298(12) 0.108(4) Uani 0.338(12) 1 d D U P F 2
C16Y C 0.425(2) 0.5930(19) 0.0161(11) 0.126(4) Uani 0.338(12) 1 d D U P F 2
H16E H 0.488707 0.528847 0.047301 0.152 Uiso 0.338(12) 1 calc R U P F 2
H16F H 0.351882 0.571035 0.027833 0.152 Uiso 0.338(12) 1 calc R U P F 2
C17Y C 0.486(3) 0.594(3) -0.0623(14) 0.138(6) Uani 0.338(12) 1 d D U P F 2
H17G H 0.491963 0.520450 -0.076942 0.207 Uiso 0.338(12) 1 calc R U P F 2
H17H H 0.572524 0.588155 -0.070003 0.207 Uiso 0.338(12) 1 calc R U P F 2
H17L H 0.433546 0.673267 -0.091843 0.207 Uiso 0.338(12) 1 calc R U P F 2
C1C C -0.1626(5) 0.5784(5) 0.7793(4) 0.0960(15) Uani 1 1 d . . . . .
N1C N -0.0157(3) 0.3560(3) 0.81735(17) 0.0608(7) Uani 1 1 d . . . . .
H1C H -0.076821 0.337802 0.815649 0.073 Uiso 1 1 calc R U . . .
O1C O 0.037(2) 0.5189(19) 0.812(3) 0.099(5) Uani 0.49(8) 1 d . U P G 1
O1C' O 0.056(2) 0.5126(18) 0.781(2) 0.088(6) Uani 0.51(8) 1 d . U P G 2
P1C P 0.54720(11) 0.06539(14) 0.68727(8) 0.0925(4) Uani 1 1 d . . . . .
O2C O 0.1504(3) 0.1678(3) 0.73186(18) 0.0872(9) Uani 1 1 d . . . . .
N2C N 0.3194(3) 0.1163(3) 0.7839(2) 0.0755(9) Uani 1 1 d . . . . .
H2C H 0.345984 0.132727 0.815144 0.091 Uiso 1 1 calc R U . . .
C2C C -0.0315(4) 0.4781(4) 0.7974(3) 0.0756(11) Uani 1 1 d . . . . .
C3C C 0.1021(3) 0.2527(4) 0.8419(2) 0.0631(9) Uani 1 1 d . . . . .
H3C H 0.147565 0.290946 0.855676 0.076 Uiso 1 1 calc R U . . .
F1C F -0.1336(15) 0.6462(11) 0.7010(8) 0.114(3) Uani 0.58(3) 1 d . U P H 1
F2C F -0.2139(14) 0.6727(12) 0.8118(11) 0.127(4) Uani 0.58(3) 1 d . U P H 1
F3C F -0.2463(15) 0.5342(17) 0.7845(10) 0.098(3) Uani 0.58(3) 1 d . U P H 1
F1C' F -0.1736(17) 0.6708(17) 0.7337(15) 0.133(5) Uani 0.42(3) 1 d . U P H 2
F2C' F -0.2392(13) 0.633(2) 0.8465(12) 0.128(4) Uani 0.42(3) 1 d . U P H 2
F3C' F -0.228(3) 0.530(3) 0.7587(13) 0.105(5) Uani 0.42(3) 1 d . U P H 2
O3C O 0.6238(3) 0.0613(5) 0.7331(2) 0.1201(14) Uani 1 1 d . . . . .
C4C C 0.0692(4) 0.1579(4) 0.9101(3) 0.0786(11) Uani 1 1 d . . . . .
H4CA H 0.035598 0.111001 0.894733 0.094 Uiso 1 1 calc R U . . .
H4CB H 0.149398 0.094334 0.928250 0.094 Uiso 1 1 calc R U . . .
C5C C -0.0302(5) 0.2233(5) 0.9734(2) 0.0839(12) Uani 1 1 d . . . . .
C6C C -0.0212(9) 0.3134(8) 0.9985(4) 0.139(3) Uani 1 1 d . . . . .
H6C H 0.049900 0.333922 0.976139 0.166 Uiso 1 1 calc R U . . .
C7C C -0.1117(13) 0.3755(10) 1.0553(5) 0.169(4) Uani 1 1 d . . . . .
H7C H -0.101993 0.435869 1.071676 0.203 Uiso 1 1 calc R U . . .
C8C C -0.2155(11) 0.3460(10) 1.0866(5) 0.162(3) Uani 1 1 d . . . . .
H8C H -0.279435 0.387847 1.124507 0.194 Uiso 1 1 calc R U . . .
C9C C -0.2278(8) 0.2546(11) 1.0629(4) 0.149(3) Uani 1 1 d . . . . .
H9C H -0.297787 0.232607 1.086204 0.179 Uiso 1 1 calc R U . . .
C10C C -0.1372(6) 0.1964(7) 1.0053(3) 0.1115(17) Uani 1 1 d . . . . .
H10C H -0.148167 0.138220 0.987619 0.134 Uiso 1 1 calc R U . . .
C11C C 0.1934(3) 0.1766(4) 0.7802(2) 0.0654(9) Uani 1 1 d . . . . .
C12C C 0.4138(4) 0.0229(5) 0.7364(3) 0.0885(13) Uani 1 1 d . . . . .
H12C H 0.369571 0.026641 0.699340 0.106 Uiso 1 1 calc R U . . .
C13C C 0.4634(7) -0.1157(6) 0.7819(7) 0.170(4) Uani 1 1 d . U . . .
H13H H 0.389807 -0.132176 0.812557 0.255 Uiso 1 1 calc R U . . .
H13I H 0.518426 -0.125100 0.813214 0.255 Uiso 1 1 calc R U . . .
H13J H 0.513038 -0.176947 0.748563 0.255 Uiso 1 1 calc R U . . .
O4C O 0.4809(8) 0.1817(8) 0.6289(5) 0.132(2) Uani 0.648(10) 1 d D U P I 1
C14C C 0.4985(12) 0.2989(11) 0.5972(8) 0.130(3) Uani 0.648(10) 1 d D U P I 1
H14F H 0.558727 0.289630 0.549434 0.157 Uiso 0.648(10) 1 calc R U P I 1
H14W H 0.537302 0.312435 0.630138 0.157 Uiso 0.648(10) 1 calc R U P I 1
C15C C 0.3733(19) 0.4132(15) 0.5863(12) 0.191(6) Uani 0.648(10) 1 d D U P I 1
H15H H 0.335585 0.400941 0.552892 0.286 Uiso 0.648(10) 1 calc R U P I 1
H15I H 0.388718 0.489960 0.565247 0.286 Uiso 0.648(10) 1 calc R U P I 1
H15Z H 0.313893 0.423383 0.633657 0.286 Uiso 0.648(10) 1 calc R U P I 1
O4C' O 0.4831(15) 0.2303(15) 0.6657(8) 0.134(4) Uani 0.352(10) 1 d D U P I 2
C14' C 0.409(3) 0.294(3) 0.6178(14) 0.157(5) Uani 0.352(10) 1 d D U P I 2
H14' H 0.324537 0.348992 0.643734 0.189 Uiso 0.352(10) 1 calc R U P I 2
H14" H 0.395976 0.230694 0.602810 0.189 Uiso 0.352(10) 1 calc R U P I 2
C15' C 0.445(4) 0.378(3) 0.5477(16) 0.175(7) Uani 0.352(10) 1 d D U P I 2
H15Q H 0.367229 0.442690 0.528942 0.262 Uiso 0.352(10) 1 calc R U P I 2
H15R H 0.503856 0.325160 0.510782 0.262 Uiso 0.352(10) 1 calc R U P I 2
H15S H 0.488039 0.420606 0.558132 0.262 Uiso 0.352(10) 1 calc R U P I 2
O5C O 0.6080(7) 0.0062(9) 0.6188(5) 0.111(2) Uani 0.604(9) 1 d D U P I 1
C16C C 0.7390(10) -0.0594(11) 0.5898(6) 0.117(3) Uani 0.604(9) 1 d D U P I 1
H16W H 0.787479 -0.107862 0.630348 0.141 Uiso 0.604(9) 1 calc R U P I 1
H16Z H 0.773240 0.002858 0.558716 0.141 Uiso 0.604(9) 1 calc R U P I 1
C17C C 0.759(2) -0.1553(15) 0.5423(9) 0.152(5) Uani 0.604(9) 1 d D U P I 1
H17M H 0.792933 -0.243146 0.569902 0.228 Uiso 0.604(9) 1 calc R U P I 1
H17N H 0.819212 -0.148020 0.496325 0.228 Uiso 0.604(9) 1 calc R U P I 1
H17Q H 0.675622 -0.133823 0.531436 0.228 Uiso 0.604(9) 1 calc R U P I 1
O5X O 0.6437(9) -0.0700(10) 0.6506(5) 0.086(2) Uani 0.396(9) 1 d D U P I 2
C16X C 0.6421(17) -0.1082(17) 0.5947(9) 0.126(4) Uani 0.396(9) 1 d D U P I 2
H16C H 0.558999 -0.053351 0.577886 0.151 Uiso 0.396(9) 1 calc R U P I 2
H16D H 0.652405 -0.197646 0.609353 0.151 Uiso 0.396(9) 1 calc R U P I 2
C17X C 0.759(3) -0.098(3) 0.5299(13) 0.142(6) Uani 0.396(9) 1 d D U P I 2
H17D H 0.755809 -0.119035 0.486031 0.213 Uiso 0.396(9) 1 calc R U P I 2
H17E H 0.841273 -0.158200 0.545557 0.213 Uiso 0.396(9) 1 calc R U P I 2
H17F H 0.751818 -0.010693 0.518504 0.213 Uiso 0.396(9) 1 calc R U P I 2
N1D N -0.1111(3) 0.6511(3) 0.20480(18) 0.0661(8) Uani 1 1 d . . . . .
H1D H -0.182121 0.666084 0.192676 0.079 Uiso 1 1 calc R U . . .
O1D O 0.0586(4) 0.5019(3) 0.2607(2) 0.1148(12) Uani 1 1 d . . . . .
C1D C -0.1043(8) 0.4399(6) 0.2641(4) 0.1078(18) Uani 1 1 d . . . . .
P1D P 0.05408(12) 0.93931(12) 0.33422(7) 0.0845(3) Uani 1 1 d . . . . .
C2D C -0.0450(5) 0.5366(4) 0.2436(3) 0.0756(10) Uani 1 1 d . . . . .
N2D N -0.0381(3) 0.8823(3) 0.24640(18) 0.0691(8) Uani 1 1 d . . . . .
H2D H 0.036684 0.865247 0.216408 0.083 Uiso 1 1 calc R U . . .
O2D O -0.2141(3) 0.8397(3) 0.29026(18) 0.0873(9) Uani 1 1 d . . . . .
C3D C -0.0653(3) 0.7522(3) 0.1824(2) 0.0594(8) Uani 1 1 d . . . . .
H3D H 0.031112 0.711338 0.171024 0.071 Uiso 1 1 calc R U . . .
O3D O 0.1544(3) 0.9706(4) 0.2784(2) 0.1134(12) Uani 1 1 d . . . . .
F1D F -0.0814(13) 0.3664(9) 0.3318(6) 0.141(3) Uani 0.620(19) 1 d . U P J 1
F2D F -0.0495(17) 0.3587(15) 0.2156(8) 0.162(4) Uani 0.620(19) 1 d . U P J 1
F3D F -0.2295(10) 0.4916(9) 0.2682(9) 0.142(4) Uani 0.620(19) 1 d . U P J 1
F1D' F -0.153(3) 0.416(2) 0.3310(12) 0.180(6) Uani 0.380(19) 1 d . U P J 2
F2D' F -0.0075(16) 0.3291(13) 0.2443(11) 0.126(4) Uani 0.380(19) 1 d . U P J 2
F3D' F -0.190(2) 0.4693(18) 0.2240(14) 0.143(5) Uani 0.380(19) 1 d . U P J 2
C4D C -0.1158(4) 0.8477(4) 0.1127(2) 0.0715(10) Uani 1 1 d . . . . .
H4DA H -0.210666 0.879983 0.122251 0.086 Uiso 1 1 calc R U . . .
H4DB H -0.096614 0.921812 0.104512 0.086 Uiso 1 1 calc R U . . .
C5D C -0.0594(4) 0.7923(4) 0.0427(2) 0.0711(10) Uani 1 1 d . . . . .
C6D C 0.0534(6) 0.7980(5) -0.0043(3) 0.0977(14) Uani 1 1 d . . . . .
H6D H 0.097572 0.833632 0.008456 0.117 Uiso 1 1 calc R U . . .
C7D C 0.1005(7) 0.7506(7) -0.0703(3) 0.124(2) Uani 1 1 d . . . . .
H7D H 0.175318 0.756818 -0.102203 0.149 Uiso 1 1 calc R U . . .
C8D C 0.0404(8) 0.6956(6) -0.0896(4) 0.1184(19) Uani 1 1 d . . . . .
H8D H 0.074138 0.663611 -0.133934 0.142 Uiso 1 1 calc R U . . .
C9D C -0.0688(8) 0.6875(6) -0.0440(4) 0.1121(18) Uani 1 1 d . . . . .
H9D H -0.110116 0.649473 -0.057163 0.134 Uiso 1 1 calc R U . . .
C10D C -0.1207(5) 0.7354(4) 0.0227(3) 0.0881(13) Uani 1 1 d . . . . .
H10D H -0.196162 0.729285 0.053688 0.106 Uiso 1 1 calc R U . . .
C11D C -0.1116(3) 0.8261(4) 0.2456(2) 0.0632(9) Uani 1 1 d . . . . .
C12D C -0.0816(4) 0.9715(4) 0.2967(3) 0.0777(11) Uani 1 1 d . . . . .
H12D H -0.146069 0.952054 0.338558 0.093 Uiso 1 1 calc R U . . .
C13D C -0.1488(7) 1.1120(5) 0.2608(5) 0.134(3) Uani 1 1 d . U . . .
H13C H -0.221547 1.124500 0.242153 0.200 Uiso 1 1 calc R U . . .
H13D H -0.087558 1.135121 0.220113 0.200 Uiso 1 1 calc R U . . .
H13E H -0.180253 1.166354 0.297182 0.200 Uiso 1 1 calc R U . . .
O4D O 0.0138(14) 0.9790(15) 0.4027(7) 0.083(3) Uani 0.360(15) 1 d D U P K 1
C14D C 0.018(2) 1.0500(19) 0.4527(12) 0.110(4) Uani 0.360(15) 1 d D U P K 1
H14M H 0.065655 0.981791 0.490079 0.132 Uiso 0.360(15) 1 calc R U P K 1
H14N H 0.075807 1.090253 0.422432 0.132 Uiso 0.360(15) 1 calc R U P K 1
C15D C -0.085(3) 1.146(2) 0.4935(13) 0.120(6) Uani 0.360(15) 1 d D U P K 1
H15M H -0.048177 1.176794 0.518017 0.180 Uiso 0.360(15) 1 calc R U P K 1
H15N H -0.140109 1.109171 0.530372 0.180 Uiso 0.360(15) 1 calc R U P K 1
H15O H -0.136850 1.218390 0.459827 0.180 Uiso 0.360(15) 1 calc R U P K 1
O4U O -0.0274(9) 1.0418(11) 0.3923(4) 0.0922(19) Uani 0.640(15) 1 d D U P K 2
C14U C 0.0710(12) 1.0480(11) 0.4256(7) 0.103(2) Uani 0.640(15) 1 d D U P K 2
H14C H 0.137946 0.961323 0.440351 0.124 Uiso 0.640(15) 1 calc R U P K 2
H14D H 0.113261 1.100928 0.390257 0.124 Uiso 0.640(15) 1 calc R U P K 2
C15U C -0.0112(17) 1.1088(14) 0.4913(7) 0.126(4) Uani 0.640(15) 1 d D U P K 2
H15J H 0.041820 1.121773 0.514652 0.190 Uiso 0.640(15) 1 calc R U P K 2
H15K H -0.048669 1.052815 0.526429 0.190 Uiso 0.640(15) 1 calc R U P K 2
H15L H -0.080456 1.191598 0.475715 0.190 Uiso 0.640(15) 1 calc R U P K 2
O5D O 0.1519(8) 0.7837(8) 0.3487(5) 0.099(2) Uani 0.467(8) 1 d D U P K 1
C16D C 0.1095(19) 0.6882(15) 0.3866(10) 0.143(4) Uani 0.467(8) 1 d D U P K 1
H16S H 0.118237 0.642543 0.349601 0.172 Uiso 0.467(8) 1 calc R U P K 1
H16T H 0.016037 0.732815 0.405791 0.172 Uiso 0.467(8) 1 calc R U P K 1
C17D C 0.168(2) 0.5859(17) 0.4501(10) 0.160(6) Uani 0.467(8) 1 d D U P K 1
H17S H 0.163064 0.507206 0.451463 0.240 Uiso 0.467(8) 1 calc R U P K 1
H17T H 0.121034 0.616208 0.496381 0.240 Uiso 0.467(8) 1 calc R U P K 1
H17R H 0.258843 0.568535 0.443083 0.240 Uiso 0.467(8) 1 calc R U P K 1
O5D' O 0.0552(8) 0.8162(7) 0.3991(4) 0.115(2) Uani 0.533(8) 1 d D U P K 2
C16' C 0.1566(12) 0.6914(10) 0.4109(9) 0.126(3) Uani 0.533(8) 1 d D U P K 2
H16A H 0.186776 0.675544 0.456386 0.151 Uiso 0.533(8) 1 calc R U P K 2
H16B H 0.230263 0.680162 0.369137 0.151 Uiso 0.533(8) 1 calc R U P K 2
C17' C 0.0975(17) 0.6014(14) 0.4178(10) 0.143(4) Uani 0.533(8) 1 d D U P K 2
H17A H 0.163572 0.525115 0.397970 0.214 Uiso 0.533(8) 1 calc R U P K 2
H17B H 0.027235 0.645253 0.390272 0.214 Uiso 0.533(8) 1 calc R U P K 2
H17C H 0.063731 0.576111 0.469596 0.214 Uiso 0.533(8) 1 calc R U P K 2
 
 
_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
C1A F1A' 1.20(3) . ?
C1A F3A' 1.20(2) . ?
C1A F1A 1.293(8) . ?
C1A F3A 1.321(9) . ?
C1A F2A 1.335(9) . ?
C1A F2A' 1.45(2) . ?
C1A C2A 1.526(7) . ?
N1A C2A 1.305(5) . ?
N1A C3A 1.456(5) . ?
N1A H1A 0.8600 . ?
O1A C2A 1.261(14) . ?
O1A' C2A 1.209(17) . ?
P1A O5V 1.43(4) . ?
P1A O4A 1.455(3) . ?
P1A O3A 1.548(4) . ?
P1A O5A 1.577(6) . ?
P1A C12A 1.800(4) . ?
N2A C11A 1.336(4) . ?
N2A C12A 1.439(5) . ?
N2A H2A 0.8600 . ?
O2A C11A 1.231(4) . ?
C3A C11A 1.516(5) . ?
C3A C4A 1.537(5) . ?
C3A H3A 0.9800 . ?
O3A C14A 1.435(7) . ?
C4A C5A 1.507(6) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C5A C10A 1.379(6) . ?
C5A C6A 1.385(6) . ?
C6A C7A 1.371(7) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.356(8) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.366(9) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.372(8) . ?
C9A H9A 0.9300 . ?
C10A H10A 0.9300 . ?
C12A C13A 1.506(7) . ?
C12A H12A 0.9800 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13Y 0.9600 . ?
C14A C15A 1.438(11) . ?
C14A H14T 0.9700 . ?
C14A H14R 0.9700 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
O5A C16A 1.409(9) . ?
C16A C17A 1.421(13) . ?
C16A H16U 0.9700 . ?
C16A H16V 0.9700 . ?
C17A H17I 0.9600 . ?
C17A H17' 0.9600 . ?
C17A H17O 0.9600 . ?
O5V C16V 1.39(2) . ?
C16V C17V 1.49(3) . ?
C16V H16G 0.9700 . ?
C16V H16H 0.9700 . ?
C17V H17J 0.9600 . ?
C17V H17K 0.9600 . ?
C17V H17P 0.9600 . ?
O1B C2B 1.265(12) . ?
O1B' C2B 1.246(10) . ?
C1B F2B 1.08(2) . ?
C1B F1B 1.20(4) . ?
C1B F3B' 1.287(10) . ?
C1B F1B' 1.294(11) . ?
C1B F2B' 1.403(13) . ?
C1B C2B 1.497(8) . ?
C1B F3B 1.53(2) . ?
N1B C2B 1.317(6) . ?
N1B C3B 1.440(5) . ?
N1B H1B 0.8600 . ?
P1B O4B 1.451(3) . ?
P1B O3W 1.49(4) . ?
P1B O5B 1.525(11) . ?
P1B O3B 1.59(2) . ?
P1B O5Y 1.63(2) . ?
P1B C12B 1.800(5) . ?
N2B C11B 1.332(5) . ?
N2B C12B 1.449(6) . ?
N2B H2B 0.8600 . ?
O2B C11B 1.234(5) . ?
C3B C11B 1.510(6) . ?
C3B C4B 1.531(6) . ?
C3B H3B 0.9800 . ?
C4B C5B 1.487(7) . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C5B C6B 1.376(7) . ?
C5B C10B 1.392(7) . ?
C6B C7B 1.376(9) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.344(10) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.369(10) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.353(8) . ?
C9B H9B 0.9300 . ?
C10B H10B 0.9300 . ?
C12B C13B 1.510(7) . ?
C12B H12B 0.9800 . ?
C13B H13F 0.9600 . ?
C13B H13G 0.9600 . ?
C13B H13Z 0.9600 . ?
O3B C14B 1.429(15) . ?
C14B C15B 1.495(15) . ?
C14B H14E 0.9700 . ?
C14B H14H 0.9700 . ?
C15B H15G 0.9600 . ?
C15B H15X 0.9600 . ?
C15B H15W 0.9600 . ?
O3W C14W 1.41(2) . ?
C14W C15W 1.49(2) . ?
C14W H14A 0.9700 . ?
C14W H14B 0.9700 . ?
C15W H15D 0.9600 . ?
C15W H15E 0.9600 . ?
C15W H15F 0.9600 . ?
O5B C16B 1.389(14) . ?
C16B C17B 1.423(16) . ?
C16B H16N 0.9700 . ?
C16B H16M 0.9700 . ?
C17B H17U 0.9600 . ?
C17B H17V 0.9600 . ?
C17B H17W 0.9600 . ?
O5Y C16Y 1.47(2) . ?
C16Y C17Y 1.45(2) . ?
C16Y H16E 0.9700 . ?
C16Y H16F 0.9700 . ?
C17Y H17G 0.9600 . ?
C17Y H17H 0.9600 . ?
C17Y H17L 0.9600 . ?
C1C F1C' 1.154(16) . ?
C1C F2C 1.243(11) . ?
C1C F3C 1.29(2) . ?
C1C F3C' 1.35(3) . ?
C1C F2C' 1.452(17) . ?
C1C F1C 1.492(15) . ?
C1C C2C 1.497(7) . ?
N1C C2C 1.317(5) . ?
N1C C3C 1.439(5) . ?
N1C H1C 0.8600 . ?
O1C C2C 1.257(19) . ?
O1C' C2C 1.216(16) . ?
P1C O3C 1.417(4) . ?
P1C O5C 1.489(7) . ?
P1C O4C 1.525(8) . ?
P1C O5X 1.676(9) . ?
P1C O4C' 1.690(15) . ?
P1C C12C 1.789(5) . ?
O2C C11C 1.233(5) . ?
N2C C11C 1.319(5) . ?
N2C C12C 1.449(5) . ?
N2C H2C 0.8600 . ?
C3C C11C 1.517(6) . ?
C3C C4C 1.531(6) . ?
C3C H3C 0.9800 . ?
C4C C5C 1.504(7) . ?
C4C H4CA 0.9700 . ?
C4C H4CB 0.9700 . ?
C5C C6C 1.359(8) . ?
C5C C10C 1.370(8) . ?
C6C C7C 1.371(11) . ?
C6C H6C 0.9300 . ?
C7C C8C 1.353(14) . ?
C7C H7C 0.9300 . ?
C8C C9C 1.377(13) . ?
C8C H8C 0.9300 . ?
C9C C10C 1.366(10) . ?
C9C H9C 0.9300 . ?
C10C H10C 0.9300 . ?
C12C C13C 1.525(9) . ?
C12C H12C 0.9800 . ?
C13C H13H 0.9600 . ?
C13C H13I 0.9600 . ?
C13C H13J 0.9600 . ?
O4C C14C 1.429(12) . ?
C14C C15C 1.469(17) . ?
C14C H14F 0.9700 . ?
C14C H14W 0.9700 . ?
C15C H15H 0.9600 . ?
C15C H15I 0.9600 . ?
C15C H15Z 0.9600 . ?
O4C' C14' 1.26(2) . ?
C14' C15' 1.49(2) . ?
C14' H14' 0.9700 . ?
C14' H14" 0.9700 . ?
C15' H15Q 0.9600 . ?
C15' H15R 0.9600 . ?
C15' H15S 0.9600 . ?
O5C C16C 1.374(11) . ?
C16C C17C 1.557(18) . ?
C16C H16W 0.9700 . ?
C16C H16Z 0.9700 . ?
C17C H17M 0.9600 . ?
C17C H17N 0.9600 . ?
C17C H17Q 0.9600 . ?
O5X C16X 1.290(16) . ?
C16X C17X 1.58(2) . ?
C16X H16C 0.9700 . ?
C16X H16D 0.9700 . ?
C17X H17D 0.9600 . ?
C17X H17E 0.9600 . ?
C17X H17F 0.9600 . ?
N1D C2D 1.315(5) . ?
N1D C3D 1.450(4) . ?
N1D H1D 0.8600 . ?
O1D C2D 1.206(5) . ?
C1D F1D' 1.239(19) . ?
C1D F3D 1.287(11) . ?
C1D F3D' 1.308(18) . ?
C1D F2D' 1.332(16) . ?
C1D F2D 1.335(12) . ?
C1D F1D 1.345(11) . ?
C1D C2D 1.519(7) . ?
P1D O4D 1.392(11) . ?
P1D O3D 1.448(4) . ?
P1D O5D' 1.603(7) . ?
P1D O5D 1.631(8) . ?
P1D O4U 1.637(8) . ?
P1D C12D 1.783(4) . ?
N2D C11D 1.333(4) . ?
N2D C12D 1.450(5) . ?
N2D H2D 0.8600 . ?
O2D C11D 1.218(4) . ?
C3D C11D 1.519(5) . ?
C3D C4D 1.526(6) . ?
C3D H3D 0.9800 . ?
C4D C5D 1.495(6) . ?
C4D H4DA 0.9700 . ?
C4D H4DB 0.9700 . ?
C5D C6D 1.381(7) . ?
C5D C10D 1.389(6) . ?
C6D C7D 1.386(8) . ?
C6D H6D 0.9300 . ?
C7D C8D 1.350(10) . ?
C7D H7D 0.9300 . ?
C8D C9D 1.348(10) . ?
C8D H8D 0.9300 . ?
C9D C10D 1.396(8) . ?
C9D H9D 0.9300 . ?
C10D H10D 0.9300 . ?
C12D C13D 1.500(8) . ?
C12D H12D 0.9800 . ?
C13D H13C 0.9600 . ?
C13D H13D 0.9600 . ?
C13D H13E 0.9600 . ?
O4D C14D 1.476(17) . ?
C14D C15D 1.42(2) . ?
C14D H14M 0.9700 . ?
C14D H14N 0.9700 . ?
C15D H15M 0.9600 . ?
C15D H15N 0.9600 . ?
C15D H15O 0.9600 . ?
O4U C14U 1.527(11) . ?
C14U C15U 1.473(14) . ?
C14U H14C 0.9700 . ?
C14U H14D 0.9700 . ?
C15U H15J 0.9600 . ?
C15U H15K 0.9600 . ?
C15U H15L 0.9600 . ?
O5D C16D 1.376(12) . ?
C16D C17D 1.496(12) . ?
C16D H16S 0.9700 . ?
C16D H16T 0.9700 . ?
C17D H17S 0.9600 . ?
C17D H17T 0.9600 . ?
C17D H17R 0.9600 . ?
O5D' C16' 1.392(11) . ?
C16' C17' 1.495(11) . ?
C16' H16A 0.9700 . ?
C16' H16B 0.9700 . ?
C17' H17A 0.9600 . ?
C17' H17B 0.9600 . ?
C17' H17C 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
F1A' C1A F3A' 116.1(19) . . ?
F1A C1A F3A 106.2(7) . . ?
F1A C1A F2A 110.0(7) . . ?
F3A C1A F2A 104.8(6) . . ?
F1A' C1A F2A' 106.0(19) . . ?
F3A' C1A F2A' 99.5(14) . . ?
F1A' C1A C2A 115.3(12) . . ?
F3A' C1A C2A 112.5(12) . . ?
F1A C1A C2A 114.0(5) . . ?
F3A C1A C2A 111.9(5) . . ?
F2A C1A C2A 109.4(6) . . ?
F2A' C1A C2A 105.2(8) . . ?
C2A N1A C3A 120.7(3) . . ?
C2A N1A H1A 119.6 . . ?
C3A N1A H1A 119.6 . . ?
O5V P1A O4A 102.9(16) . . ?
O5V P1A O3A 110.6(18) . . ?
O4A P1A O3A 115.3(2) . . ?
O4A P1A O5A 117.4(3) . . ?
O3A P1A O5A 101.9(3) . . ?
O5V P1A C12A 107(2) . . ?
O4A P1A C12A 114.31(19) . . ?
O3A P1A C12A 106.7(2) . . ?
O5A P1A C12A 99.2(3) . . ?
C11A N2A C12A 121.2(3) . . ?
C11A N2A H2A 119.4 . . ?
C12A N2A H2A 119.4 . . ?
O1A' C2A N1A 124.2(9) . . ?
O1A C2A N1A 124.2(7) . . ?
O1A' C2A C1A 116.2(9) . . ?
O1A C2A C1A 116.6(7) . . ?
N1A C2A C1A 117.1(4) . . ?
N1A C3A C11A 110.2(3) . . ?
N1A C3A C4A 110.4(3) . . ?
C11A C3A C4A 107.1(3) . . ?
N1A C3A H3A 109.7 . . ?
C11A C3A H3A 109.7 . . ?
C4A C3A H3A 109.7 . . ?
C14A O3A P1A 123.2(4) . . ?
C5A C4A C3A 115.2(3) . . ?
C5A C4A H4AA 108.5 . . ?
C3A C4A H4AA 108.5 . . ?
C5A C4A H4AB 108.5 . . ?
C3A C4A H4AB 108.5 . . ?
H4AA C4A H4AB 107.5 . . ?
C10A C5A C6A 118.1(4) . . ?
C10A C5A C4A 120.2(4) . . ?
C6A C5A C4A 121.6(4) . . ?
C7A C6A C5A 120.2(4) . . ?
C7A C6A H6A 119.9 . . ?
C5A C6A H6A 119.9 . . ?
C8A C7A C6A 121.7(5) . . ?
C8A C7A H7A 119.1 . . ?
C6A C7A H7A 119.1 . . ?
C7A C8A C9A 118.3(5) . . ?
C7A C8A H8A 120.9 . . ?
C9A C8A H8A 120.9 . . ?
C8A C9A C10A 121.5(5) . . ?
C8A C9A H9A 119.3 . . ?
C10A C9A H9A 119.3 . . ?
C9A C10A C5A 120.2(5) . . ?
C9A C10A H10A 119.9 . . ?
C5A C10A H10A 119.9 . . ?
O2A C11A N2A 122.2(3) . . ?
O2A C11A C3A 121.8(3) . . ?
N2A C11A C3A 115.9(3) . . ?
N2A C12A C13A 111.4(4) . . ?
N2A C12A P1A 110.1(3) . . ?
C13A C12A P1A 112.4(3) . . ?
N2A C12A H12A 107.5 . . ?
C13A C12A H12A 107.5 . . ?
P1A C12A H12A 107.5 . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12A C13A H13Y 109.5 . . ?
H13A C13A H13Y 109.5 . . ?
H13B C13A H13Y 109.5 . . ?
O3A C14A C15A 108.7(6) . . ?
O3A C14A H14T 110.0 . . ?
C15A C14A H14T 110.0 . . ?
O3A C14A H14R 110.0 . . ?
C15A C14A H14R 110.0 . . ?
H14T C14A H14R 108.3 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C16A O5A P1A 123.8(6) . . ?
O5A C16A C17A 111.3(9) . . ?
O5A C16A H16U 109.4 . . ?
C17A C16A H16U 109.4 . . ?
O5A C16A H16V 109.4 . . ?
C17A C16A H16V 109.4 . . ?
H16U C16A H16V 108.0 . . ?
C16A C17A H17I 109.5 . . ?
C16A C17A H17' 109.5 . . ?
H17I C17A H17' 109.5 . . ?
C16A C17A H17O 109.5 . . ?
H17I C17A H17O 109.5 . . ?
H17' C17A H17O 109.5 . . ?
C16V O5V P1A 137(4) . . ?
O5V C16V C17V 108(3) . . ?
O5V C16V H16G 110.1 . . ?
C17V C16V H16G 110.1 . . ?
O5V C16V H16H 110.1 . . ?
C17V C16V H16H 110.1 . . ?
H16G C16V H16H 108.5 . . ?
C16V C17V H17J 109.5 . . ?
C16V C17V H17K 109.5 . . ?
H17J C17V H17K 109.5 . . ?
C16V C17V H17P 109.5 . . ?
H17J C17V H17P 109.5 . . ?
H17K C17V H17P 109.5 . . ?
F2B C1B F1B 115(2) . . ?
F3B' C1B F1B' 110.9(8) . . ?
F3B' C1B F2B' 99.3(8) . . ?
F1B' C1B F2B' 105.7(8) . . ?
F2B C1B C2B 114.5(13) . . ?
F1B C1B C2B 113.5(16) . . ?
F3B' C1B C2B 112.6(7) . . ?
F1B' C1B C2B 117.1(6) . . ?
F2B' C1B C2B 109.6(7) . . ?
F2B C1B F3B 94(2) . . ?
F1B C1B F3B 115.0(17) . . ?
C2B C1B F3B 103.6(10) . . ?
C2B N1B C3B 122.3(3) . . ?
C2B N1B H1B 118.8 . . ?
C3B N1B H1B 118.8 . . ?
O4B P1B O3W 117.8(13) . . ?
O4B P1B O5B 112.4(6) . . ?
O4B P1B O3B 114.9(9) . . ?
O5B P1B O3B 100.3(12) . . ?
O4B P1B O5Y 108.5(10) . . ?
O3W P1B O5Y 115.5(17) . . ?
O4B P1B C12B 113.0(2) . . ?
O3W P1B C12B 101.7(19) . . ?
O5B P1B C12B 108.4(6) . . ?
O3B P1B C12B 106.9(13) . . ?
O5Y P1B C12B 98.6(10) . . ?
O1B' C2B N1B 128.8(5) . . ?
O1B C2B N1B 116.6(8) . . ?
O1B' C2B C1B 114.8(7) . . ?
O1B C2B C1B 123.1(7) . . ?
N1B C2B C1B 115.1(4) . . ?
C11B N2B C12B 124.0(3) . . ?
C11B N2B H2B 118.0 . . ?
C12B N2B H2B 118.0 . . ?
N1B C3B C11B 111.5(3) . . ?
N1B C3B C4B 110.4(3) . . ?
C11B C3B C4B 108.9(4) . . ?
N1B C3B H3B 108.6 . . ?
C11B C3B H3B 108.6 . . ?
C4B C3B H3B 108.6 . . ?
C5B C4B C3B 114.0(4) . . ?
C5B C4B H4BA 108.7 . . ?
C3B C4B H4BA 108.7 . . ?
C5B C4B H4BB 108.7 . . ?
C3B C4B H4BB 108.7 . . ?
H4BA C4B H4BB 107.6 . . ?
C6B C5B C10B 117.1(5) . . ?
C6B C5B C4B 122.6(4) . . ?
C10B C5B C4B 120.2(5) . . ?
C7B C6B C5B 120.2(5) . . ?
C7B C6B H6B 119.9 . . ?
C5B C6B H6B 119.9 . . ?
C8B C7B C6B 121.6(6) . . ?
C8B C7B H7B 119.2 . . ?
C6B C7B H7B 119.2 . . ?
C7B C8B C9B 118.9(6) . . ?
C7B C8B H8B 120.5 . . ?
C9B C8B H8B 120.5 . . ?
C10B C9B C8B 120.4(6) . . ?
C10B C9B H9B 119.8 . . ?
C8B C9B H9B 119.8 . . ?
C9B C10B C5B 121.4(5) . . ?
C9B C10B H10B 119.3 . . ?
C5B C10B H10B 119.3 . . ?
O2B C11B N2B 122.2(4) . . ?
O2B C11B C3B 122.4(3) . . ?
N2B C11B C3B 115.2(3) . . ?
N2B C12B C13B 110.7(4) . . ?
N2B C12B P1B 110.2(3) . . ?
C13B C12B P1B 109.9(3) . . ?
N2B C12B H12B 108.7 . . ?
C13B C12B H12B 108.7 . . ?
P1B C12B H12B 108.7 . . ?
C12B C13B H13F 109.5 . . ?
C12B C13B H13G 109.5 . . ?
H13F C13B H13G 109.5 . . ?
C12B C13B H13Z 109.5 . . ?
H13F C13B H13Z 109.5 . . ?
H13G C13B H13Z 109.5 . . ?
C14B O3B P1B 122(2) . . ?
O3B C14B C15B 109.0(18) . . ?
O3B C14B H14E 109.9 . . ?
C15B C14B H14E 109.9 . . ?
O3B C14B H14H 109.9 . . ?
C15B C14B H14H 109.9 . . ?
H14E C14B H14H 108.3 . . ?
C14B C15B H15G 109.5 . . ?
C14B C15B H15X 109.5 . . ?
H15G C15B H15X 109.5 . . ?
C14B C15B H15W 109.5 . . ?
H15G C15B H15W 109.5 . . ?
H15X C15B H15W 109.5 . . ?
C14W O3W P1B 129(3) . . ?
O3W C14W C15W 106(2) . . ?
O3W C14W H14A 110.5 . . ?
C15W C14W H14A 110.5 . . ?
O3W C14W H14B 110.5 . . ?
C15W C14W H14B 110.5 . . ?
H14A C14W H14B 108.7 . . ?
C14W C15W H15D 109.5 . . ?
C14W C15W H15E 109.5 . . ?
H15D C15W H15E 109.5 . . ?
C14W C15W H15F 109.5 . . ?
H15D C15W H15F 109.5 . . ?
H15E C15W H15F 109.5 . . ?
C16B O5B P1B 132.0(12) . . ?
O5B C16B C17B 113.6(13) . . ?
O5B C16B H16N 108.8 . . ?
C17B C16B H16N 108.8 . . ?
O5B C16B H16M 108.8 . . ?
C17B C16B H16M 108.8 . . ?
H16N C16B H16M 107.7 . . ?
C16B C17B H17U 109.5 . . ?
C16B C17B H17V 109.5 . . ?
H17U C17B H17V 109.5 . . ?
C16B C17B H17W 109.5 . . ?
H17U C17B H17W 109.5 . . ?
H17V C17B H17W 109.5 . . ?
C16Y O5Y P1B 113.2(16) . . ?
C17Y C16Y O5Y 107(2) . . ?
C17Y C16Y H16E 110.3 . . ?
O5Y C16Y H16E 110.3 . . ?
C17Y C16Y H16F 110.3 . . ?
O5Y C16Y H16F 110.3 . . ?
H16E C16Y H16F 108.5 . . ?
C16Y C17Y H17G 109.5 . . ?
C16Y C17Y H17H 109.5 . . ?
H17G C17Y H17H 109.5 . . ?
C16Y C17Y H17L 109.5 . . ?
H17G C17Y H17L 109.5 . . ?
H17H C17Y H17L 109.5 . . ?
F2C C1C F3C 111.2(10) . . ?
F1C' C1C F3C' 101.9(15) . . ?
F1C' C1C F2C' 102.5(11) . . ?
F3C' C1C F2C' 109.7(12) . . ?
F2C C1C F1C 99.2(9) . . ?
F3C C1C F1C 109.9(10) . . ?
F1C' C1C C2C 121.9(10) . . ?
F2C C1C C2C 113.9(6) . . ?
F3C C1C C2C 115.9(8) . . ?
F3C' C1C C2C 113.7(11) . . ?
F2C' C1C C2C 106.3(8) . . ?
F1C C1C C2C 105.3(7) . . ?
C2C N1C C3C 121.0(3) . . ?
C2C N1C H1C 119.5 . . ?
C3C N1C H1C 119.5 . . ?
O3C P1C O5C 122.1(3) . . ?
O3C P1C O4C 125.9(4) . . ?
O5C P1C O4C 79.3(5) . . ?
O3C P1C O5X 103.1(4) . . ?
O3C P1C O4C' 91.4(6) . . ?
O5X P1C O4C' 143.1(6) . . ?
O3C P1C C12C 115.2(3) . . ?
O5C P1C C12C 107.6(3) . . ?
O4C P1C C12C 100.4(3) . . ?
O5X P1C C12C 97.3(4) . . ?
O4C' P1C C12C 107.0(6) . . ?
C11C N2C C12C 121.4(3) . . ?
C11C N2C H2C 119.3 . . ?
C12C N2C H2C 119.3 . . ?
O1C' C2C N1C 125.2(9) . . ?
O1C C2C N1C 124.2(12) . . ?
O1C' C2C C1C 117.5(8) . . ?
O1C C2C C1C 116.6(9) . . ?
N1C C2C C1C 116.2(4) . . ?
N1C C3C C11C 110.9(3) . . ?
N1C C3C C4C 110.7(3) . . ?
C11C C3C C4C 108.5(3) . . ?
N1C C3C H3C 108.9 . . ?
C11C C3C H3C 108.9 . . ?
C4C C3C H3C 108.9 . . ?
C5C C4C C3C 113.8(4) . . ?
C5C C4C H4CA 108.8 . . ?
C3C C4C H4CA 108.8 . . ?
C5C C4C H4CB 108.8 . . ?
C3C C4C H4CB 108.8 . . ?
H4CA C4C H4CB 107.7 . . ?
C6C C5C C10C 117.9(6) . . ?
C6C C5C C4C 122.4(5) . . ?
C10C C5C C4C 119.7(5) . . ?
C5C C6C C7C 123.3(8) . . ?
C5C C6C H6C 118.3 . . ?
C7C C6C H6C 118.3 . . ?
C8C C7C C6C 117.7(9) . . ?
C8C C7C H7C 121.2 . . ?
C6C C7C H7C 121.2 . . ?
C7C C8C C9C 120.8(8) . . ?
C7C C8C H8C 119.6 . . ?
C9C C8C H8C 119.6 . . ?
C10C C9C C8C 120.0(8) . . ?
C10C C9C H9C 120.0 . . ?
C8C C9C H9C 120.0 . . ?
C9C C10C C5C 120.3(7) . . ?
C9C C10C H10C 119.9 . . ?
C5C C10C H10C 119.9 . . ?
O2C C11C N2C 122.7(4) . . ?
O2C C11C C3C 121.3(3) . . ?
N2C C11C C3C 115.9(3) . . ?
N2C C12C C13C 111.0(5) . . ?
N2C C12C P1C 110.2(3) . . ?
C13C C12C P1C 111.1(4) . . ?
N2C C12C H12C 108.2 . . ?
C13C C12C H12C 108.2 . . ?
P1C C12C H12C 108.2 . . ?
C12C C13C H13H 109.5 . . ?
C12C C13C H13I 109.5 . . ?
H13H C13C H13I 109.5 . . ?
C12C C13C H13J 109.5 . . ?
H13H C13C H13J 109.5 . . ?
H13I C13C H13J 109.5 . . ?
C14C O4C P1C 129.9(7) . . ?
O4C C14C C15C 111.7(11) . . ?
O4C C14C H14F 109.3 . . ?
C15C C14C H14F 109.3 . . ?
O4C C14C H14W 109.3 . . ?
C15C C14C H14W 109.3 . . ?
H14F C14C H14W 107.9 . . ?
C14C C15C H15H 109.5 . . ?
C14C C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
C14C C15C H15Z 109.5 . . ?
H15H C15C H15Z 109.5 . . ?
H15I C15C H15Z 109.5 . . ?
C14' O4C' P1C 120.9(19) . . ?
O4C' C14' C15' 122(2) . . ?
O4C' C14' H14' 106.9 . . ?
C15' C14' H14' 106.9 . . ?
O4C' C14' H14" 106.9 . . ?
C15' C14' H14" 106.9 . . ?
H14' C14' H14" 106.7 . . ?
C14' C15' H15Q 109.5 . . ?
C14' C15' H15R 109.5 . . ?
H15Q C15' H15R 109.5 . . ?
C14' C15' H15S 109.5 . . ?
H15Q C15' H15S 109.5 . . ?
H15R C15' H15S 109.5 . . ?
C16C O5C P1C 128.6(8) . . ?
O5C C16C C17C 110.5(11) . . ?
O5C C16C H16W 109.6 . . ?
C17C C16C H16W 109.6 . . ?
O5C C16C H16Z 109.6 . . ?
C17C C16C H16Z 109.6 . . ?
H16W C16C H16Z 108.1 . . ?
C16C C17C H17M 109.5 . . ?
C16C C17C H17N 109.5 . . ?
H17M C17C H17N 109.5 . . ?
C16C C17C H17Q 109.5 . . ?
H17M C17C H17Q 109.5 . . ?
H17N C17C H17Q 109.5 . . ?
C16X O5X P1C 132.9(11) . . ?
O5X C16X C17X 107.8(17) . . ?
O5X C16X H16C 110.1 . . ?
C17X C16X H16C 110.1 . . ?
O5X C16X H16D 110.1 . . ?
C17X C16X H16D 110.1 . . ?
H16C C16X H16D 108.5 . . ?
C16X C17X H17D 109.5 . . ?
C16X C17X H17E 109.5 . . ?
H17D C17X H17E 109.5 . . ?
C16X C17X H17F 109.5 . . ?
H17D C17X H17F 109.5 . . ?
H17E C17X H17F 109.5 . . ?
C2D N1D C3D 120.4(3) . . ?
C2D N1D H1D 119.8 . . ?
C3D N1D H1D 119.8 . . ?
F1D' C1D F3D' 108.2(15) . . ?
F1D' C1D F2D' 108.7(13) . . ?
F3D' C1D F2D' 102.5(11) . . ?
F3D C1D F2D 107.0(9) . . ?
F3D C1D F1D 106.5(8) . . ?
F2D C1D F1D 107.2(8) . . ?
F1D' C1D C2D 116.1(12) . . ?
F3D C1D C2D 115.1(6) . . ?
F3D' C1D C2D 114.0(8) . . ?
F2D' C1D C2D 106.4(9) . . ?
F2D C1D C2D 111.6(7) . . ?
F1D C1D C2D 109.1(7) . . ?
O4D P1D O3D 118.9(5) . . ?
O3D P1D O5D' 134.5(4) . . ?
O4D P1D O5D 106.6(7) . . ?
O3D P1D O5D 92.7(4) . . ?
O3D P1D O4U 112.3(3) . . ?
O5D' P1D O4U 92.9(4) . . ?
O4D P1D C12D 112.1(6) . . ?
O3D P1D C12D 113.0(2) . . ?
O5D' P1D C12D 99.7(3) . . ?
O5D P1D C12D 111.6(3) . . ?
O4U P1D C12D 97.4(3) . . ?
O1D C2D N1D 125.9(4) . . ?
O1D C2D C1D 118.9(5) . . ?
N1D C2D C1D 115.2(5) . . ?
C11D N2D C12D 121.5(3) . . ?
C11D N2D H2D 119.3 . . ?
C12D N2D H2D 119.3 . . ?
N1D C3D C11D 110.0(3) . . ?
N1D C3D C4D 110.8(3) . . ?
C11D C3D C4D 109.4(3) . . ?
N1D C3D H3D 108.9 . . ?
C11D C3D H3D 108.9 . . ?
C4D C3D H3D 108.9 . . ?
C5D C4D C3D 115.0(3) . . ?
C5D C4D H4DA 108.5 . . ?
C3D C4D H4DA 108.5 . . ?
C5D C4D H4DB 108.5 . . ?
C3D C4D H4DB 108.5 . . ?
H4DA C4D H4DB 107.5 . . ?
C6D C5D C10D 118.4(4) . . ?
C6D C5D C4D 121.0(4) . . ?
C10D C5D C4D 120.6(4) . . ?
C5D C6D C7D 119.8(5) . . ?
C5D C6D H6D 120.1 . . ?
C7D C6D H6D 120.1 . . ?
C8D C7D C6D 121.6(6) . . ?
C8D C7D H7D 119.2 . . ?
C6D C7D H7D 119.2 . . ?
C9D C8D C7D 119.5(6) . . ?
C9D C8D H8D 120.2 . . ?
C7D C8D H8D 120.2 . . ?
C8D C9D C10D 120.9(6) . . ?
C8D C9D H9D 119.6 . . ?
C10D C9D H9D 119.6 . . ?
C5D C10D C9D 119.8(5) . . ?
C5D C10D H10D 120.1 . . ?
C9D C10D H10D 120.1 . . ?
O2D C11D N2D 122.0(4) . . ?
O2D C11D C3D 121.8(3) . . ?
N2D C11D C3D 116.0(3) . . ?
N2D C12D C13D 112.9(4) . . ?
N2D C12D P1D 109.3(3) . . ?
C13D C12D P1D 112.7(3) . . ?
N2D C12D H12D 107.2 . . ?
C13D C12D H12D 107.2 . . ?
P1D C12D H12D 107.2 . . ?
C12D C13D H13C 109.5 . . ?
C12D C13D H13D 109.5 . . ?
H13C C13D H13D 109.5 . . ?
C12D C13D H13E 109.5 . . ?
H13C C13D H13E 109.5 . . ?
H13D C13D H13E 109.5 . . ?
P1D O4D C14D 150.7(13) . . ?
C15D C14D O4D 130.9(19) . . ?
C15D C14D H14M 104.5 . . ?
O4D C14D H14M 104.5 . . ?
C15D C14D H14N 104.5 . . ?
O4D C14D H14N 104.5 . . ?
H14M C14D H14N 105.7 . . ?
C14D C15D H15M 109.5 . . ?
C14D C15D H15N 109.5 . . ?
H15M C15D H15N 109.5 . . ?
C14D C15D H15O 109.5 . . ?
H15M C15D H15O 109.5 . . ?
H15N C15D H15O 109.5 . . ?
C14U O4U P1D 108.5(8) . . ?
C15U C14U O4U 103.3(9) . . ?
C15U C14U H14C 111.1 . . ?
O4U C14U H14C 111.1 . . ?
C15U C14U H14D 111.1 . . ?
O4U C14U H14D 111.1 . . ?
H14C C14U H14D 109.1 . . ?
C14U C15U H15J 109.5 . . ?
C14U C15U H15K 109.5 . . ?
H15J C15U H15K 109.5 . . ?
C14U C15U H15L 109.5 . . ?
H15J C15U H15L 109.5 . . ?
H15K C15U H15L 109.5 . . ?
C16D O5D P1D 123.8(10) . . ?
O5D C16D C17D 122.5(16) . . ?
O5D C16D H16S 106.7 . . ?
C17D C16D H16S 106.7 . . ?
O5D C16D H16T 106.7 . . ?
C17D C16D H16T 106.7 . . ?
H16S C16D H16T 106.6 . . ?
C16D C17D H17S 109.5 . . ?
C16D C17D H17T 109.5 . . ?
H17S C17D H17T 109.5 . . ?
C16D C17D H17R 109.5 . . ?
H17S C17D H17R 109.5 . . ?
H17T C17D H17R 109.5 . . ?
C16' O5D' P1D 129.2(9) . . ?
O5D' C16' C17' 104.7(11) . . ?
O5D' C16' H16A 110.8 . . ?
C17' C16' H16A 110.8 . . ?
O5D' C16' H16B 110.8 . . ?
C17' C16' H16B 110.8 . . ?
H16A C16' H16B 108.9 . . ?
C16' C17' H17A 109.5 . . ?
C16' C17' H17B 109.5 . . ?
H17A C17' H17B 109.5 . . ?
C16' C17' H17C 109.5 . . ?
H17A C17' H17C 109.5 . . ?
H17B C17' H17C 109.5 . . ?
 
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
C3A N1A C2A O1A' -22.3(11) . . . . ?
C3A N1A C2A O1A 13.4(10) . . . . ?
C3A N1A C2A C1A 176.4(4) . . . . ?
F1A' C1A C2A O1A' 116(2) . . . . ?
F3A' C1A C2A O1A' -20.2(18) . . . . ?
F2A' C1A C2A O1A' -127.5(15) . . . . ?
F1A C1A C2A O1A 149.4(10) . . . . ?
F3A C1A C2A O1A 28.8(10) . . . . ?
F2A C1A C2A O1A -86.9(10) . . . . ?
F1A' C1A C2A N1A -81(2) . . . . ?
F3A' C1A C2A N1A 142.5(14) . . . . ?
F1A C1A C2A N1A -14.9(9) . . . . ?
F3A C1A C2A N1A -135.5(6) . . . . ?
F2A C1A C2A N1A 108.8(7) . . . . ?
F2A' C1A C2A N1A 35.2(14) . . . . ?
C2A N1A C3A C11A -85.3(4) . . . . ?
C2A N1A C3A C4A 156.6(4) . . . . ?
O5V P1A O3A C14A -144(2) . . . . ?
O4A P1A O3A C14A -28.1(5) . . . . ?
O5A P1A O3A C14A -156.4(5) . . . . ?
C12A P1A O3A C14A 100.0(5) . . . . ?
N1A C3A C4A C5A -67.8(4) . . . . ?
C11A C3A C4A C5A 172.2(3) . . . . ?
C3A C4A C5A C10A -94.3(5) . . . . ?
C3A C4A C5A C6A 86.5(5) . . . . ?
C10A C5A C6A C7A 0.3(7) . . . . ?
C4A C5A C6A C7A 179.4(5) . . . . ?
C5A C6A C7A C8A -0.1(9) . . . . ?
C6A C7A C8A C9A -0.8(10) . . . . ?
C7A C8A C9A C10A 1.7(10) . . . . ?
C8A C9A C10A C5A -1.5(10) . . . . ?
C6A C5A C10A C9A 0.5(8) . . . . ?
C4A C5A C10A C9A -178.6(5) . . . . ?
C12A N2A C11A O2A -11.0(6) . . . . ?
C12A N2A C11A C3A 166.1(3) . . . . ?
N1A C3A C11A O2A -36.8(5) . . . . ?
C4A C3A C11A O2A 83.3(4) . . . . ?
N1A C3A C11A N2A 146.0(3) . . . . ?
C4A C3A C11A N2A -93.9(4) . . . . ?
C11A N2A C12A C13A -105.6(5) . . . . ?
C11A N2A C12A P1A 128.9(3) . . . . ?
O5V P1A C12A N2A 178.0(17) . . . . ?
O4A P1A C12A N2A 65.0(3) . . . . ?
O3A P1A C12A N2A -63.7(3) . . . . ?
O5A P1A C12A N2A -169.2(4) . . . . ?
O5V P1A C12A C13A 53.1(18) . . . . ?
O4A P1A C12A C13A -60.0(4) . . . . ?
O3A P1A C12A C13A 171.4(4) . . . . ?
O5A P1A C12A C13A 65.9(5) . . . . ?
P1A O3A C14A C15A -163.6(7) . . . . ?
O4A P1A O5A C16A -60.3(9) . . . . ?
O3A P1A O5A C16A 66.6(8) . . . . ?
C12A P1A O5A C16A 176.0(8) . . . . ?
P1A O5A C16A C17A -172.5(9) . . . . ?
O4A P1A O5V C16V -154(6) . . . . ?
O3A P1A O5V C16V -31(7) . . . . ?
C12A P1A O5V C16V 85(6) . . . . ?
P1A O5V C16V C17V 178(5) . . . . ?
C3B N1B C2B O1B' 19.4(15) . . . . ?
C3B N1B C2B O1B -18.7(12) . . . . ?
C3B N1B C2B C1B -174.0(5) . . . . ?
F3B' C1B C2B O1B' -68.0(16) . . . . ?
F1B' C1B C2B O1B' 161.7(13) . . . . ?
F2B' C1B C2B O1B' 41.4(14) . . . . ?
F2B C1B C2B O1B 33(3) . . . . ?
F1B C1B C2B O1B 167(2) . . . . ?
F3B C1B C2B O1B -67.6(19) . . . . ?
F2B C1B C2B N1B -174(3) . . . . ?
F1B C1B C2B N1B -39(2) . . . . ?
F3B' C1B C2B N1B 123.5(11) . . . . ?
F1B' C1B C2B N1B -6.7(12) . . . . ?
F2B' C1B C2B N1B -127.0(7) . . . . ?
F3B C1B C2B N1B 86.0(14) . . . . ?
C2B N1B C3B C11B -103.1(5) . . . . ?
C2B N1B C3B C4B 135.7(5) . . . . ?
N1B C3B C4B C5B -68.0(5) . . . . ?
C11B C3B C4B C5B 169.2(4) . . . . ?
C3B C4B C5B C6B 82.7(6) . . . . ?
C3B C4B C5B C10B -98.8(6) . . . . ?
C10B C5B C6B C7B 5.3(9) . . . . ?
C4B C5B C6B C7B -176.1(6) . . . . ?
C5B C6B C7B C8B -2.3(12) . . . . ?
C6B C7B C8B C9B -3.0(13) . . . . ?
C7B C8B C9B C10B 5.0(12) . . . . ?
C8B C9B C10B C5B -1.8(10) . . . . ?
C6B C5B C10B C9B -3.4(9) . . . . ?
C4B C5B C10B C9B 178.1(5) . . . . ?
C12B N2B C11B O2B -5.6(7) . . . . ?
C12B N2B C11B C3B 170.1(4) . . . . ?
N1B C3B C11B O2B -40.5(5) . . . . ?
C4B C3B C11B O2B 81.6(5) . . . . ?
N1B C3B C11B N2B 143.8(4) . . . . ?
C4B C3B C11B N2B -94.1(4) . . . . ?
C11B N2B C12B C13B -123.0(5) . . . . ?
C11B N2B C12B P1B 115.2(4) . . . . ?
O4B P1B C12B N2B 68.4(4) . . . . ?
O3W P1B C12B N2B -58.9(14) . . . . ?
O5B P1B C12B N2B -166.4(6) . . . . ?
O3B P1B C12B N2B -59.0(10) . . . . ?
O5Y P1B C12B N2B -177.3(9) . . . . ?
O4B P1B C12B C13B -53.9(4) . . . . ?
O3W P1B C12B C13B 178.9(14) . . . . ?
O5B P1B C12B C13B 71.4(6) . . . . ?
O3B P1B C12B C13B 178.7(10) . . . . ?
O5Y P1B C12B C13B 60.5(9) . . . . ?
O4B P1B O3B C14B 10(3) . . . . ?
O5B P1B O3B C14B -111(3) . . . . ?
C12B P1B O3B C14B 136(2) . . . . ?
P1B O3B C14B C15B -156(2) . . . . ?
O4B P1B O3W C14W -23(5) . . . . ?
O5Y P1B O3W C14W -154(4) . . . . ?
C12B P1B O3W C14W 101(4) . . . . ?
P1B O3W C14W C15W 126(4) . . . . ?
O4B P1B O5B C16B -177.6(11) . . . . ?
O3B P1B O5B C16B -55.0(18) . . . . ?
C12B P1B O5B C16B 56.9(13) . . . . ?
P1B O5B C16B C17B 146.2(11) . . . . ?
O4B P1B O5Y C16Y -99.1(19) . . . . ?
O3W P1B O5Y C16Y 36(3) . . . . ?
C12B P1B O5Y C16Y 143.2(19) . . . . ?
P1B O5Y C16Y C17Y -163(2) . . . . ?
C3C N1C C2C O1C' 18(3) . . . . ?
C3C N1C C2C O1C -15(3) . . . . ?
C3C N1C C2C C1C -174.9(4) . . . . ?
F1C' C1C C2C O1C' 22(3) . . . . ?
F3C' C1C C2C O1C' 145(3) . . . . ?
F2C' C1C C2C O1C' -94(3) . . . . ?
F2C C1C C2C O1C -31(3) . . . . ?
F3C C1C C2C O1C -162(3) . . . . ?
F1C C1C C2C O1C 77(3) . . . . ?
F1C' C1C C2C N1C -146.0(18) . . . . ?
F2C C1C C2C N1C 130.1(13) . . . . ?
F3C C1C C2C N1C -0.6(11) . . . . ?
F3C' C1C C2C N1C -23.5(13) . . . . ?
F2C' C1C C2C N1C 97.3(11) . . . . ?
F1C C1C C2C N1C -122.3(6) . . . . ?
C2C N1C C3C C11C -102.1(4) . . . . ?
C2C N1C C3C C4C 137.4(4) . . . . ?
N1C C3C C4C C5C -53.2(4) . . . . ?
C11C C3C C4C C5C -175.1(3) . . . . ?
C3C C4C C5C C6C -47.4(7) . . . . ?
C3C C4C C5C C10C 129.8(5) . . . . ?
C10C C5C C6C C7C 1.8(11) . . . . ?
C4C C5C C6C C7C 179.0(7) . . . . ?
C5C C6C C7C C8C -0.9(14) . . . . ?
C6C C7C C8C C9C 1.3(15) . . . . ?
C7C C8C C9C C10C -2.5(14) . . . . ?
C8C C9C C10C C5C 3.4(11) . . . . ?
C6C C5C C10C C9C -3.0(9) . . . . ?
C4C C5C C10C C9C 179.7(6) . . . . ?
C12C N2C C11C O2C -7.4(6) . . . . ?
C12C N2C C11C C3C 169.4(4) . . . . ?
N1C C3C C11C O2C -28.2(5) . . . . ?
C4C C3C C11C O2C 93.6(4) . . . . ?
N1C C3C C11C N2C 154.9(3) . . . . ?
C4C C3C C11C N2C -83.3(4) . . . . ?
C11C N2C C12C C13C -109.6(6) . . . . ?
C11C N2C C12C P1C 126.9(4) . . . . ?
O3C P1C C12C N2C 63.5(4) . . . . ?
O5C P1C C12C N2C -156.5(5) . . . . ?
O4C P1C C12C N2C -74.6(5) . . . . ?
O5X P1C C12C N2C 171.7(5) . . . . ?
O4C' P1C C12C N2C -36.4(7) . . . . ?
O3C P1C C12C C13C -59.9(6) . . . . ?
O5C P1C C12C C13C 80.1(7) . . . . ?
O4C P1C C12C C13C 162.0(7) . . . . ?
O5X P1C C12C C13C 48.3(6) . . . . ?
O4C' P1C C12C C13C -159.8(8) . . . . ?
O3C P1C O4C C14C 12.9(13) . . . . ?
O5C P1C O4C C14C -109.1(11) . . . . ?
C12C P1C O4C C14C 144.7(10) . . . . ?
P1C O4C C14C C15C -141.4(13) . . . . ?
O3C P1C O4C' C14' 174.0(18) . . . . ?
O5X P1C O4C' C14' 60(2) . . . . ?
C12C P1C O4C' C14' -69.1(19) . . . . ?
P1C O4C' C14' C15' -119(3) . . . . ?
O3C P1C O5C C16C 0.6(13) . . . . ?
O4C P1C O5C C16C 126.4(11) . . . . ?
C12C P1C O5C C16C -136.0(10) . . . . ?
P1C O5C C16C C17C 154.4(11) . . . . ?
O3C P1C O5X C16X -164.2(14) . . . . ?
O4C' P1C O5X C16X -53.7(18) . . . . ?
C12C P1C O5X C16X 77.8(14) . . . . ?
P1C O5X C16X C17X 107.2(17) . . . . ?
C3D N1D C2D O1D -3.8(7) . . . . ?
C3D N1D C2D C1D 179.4(4) . . . . ?
F1D' C1D C2D O1D 74.2(18) . . . . ?
F3D C1D C2D O1D 157.2(10) . . . . ?
F3D' C1D C2D O1D -159.1(14) . . . . ?
F2D' C1D C2D O1D -46.9(12) . . . . ?
F2D C1D C2D O1D -80.7(12) . . . . ?
F1D C1D C2D O1D 37.6(9) . . . . ?
F1D' C1D C2D N1D -108.8(17) . . . . ?
F3D C1D C2D N1D -25.8(11) . . . . ?
F3D' C1D C2D N1D 17.9(15) . . . . ?
F2D' C1D C2D N1D 130.1(11) . . . . ?
F2D C1D C2D N1D 96.3(11) . . . . ?
F1D C1D C2D N1D -145.4(8) . . . . ?
C2D N1D C3D C11D -84.0(4) . . . . ?
C2D N1D C3D C4D 154.9(4) . . . . ?
N1D C3D C4D C5D -68.2(4) . . . . ?
C11D C3D C4D C5D 170.3(3) . . . . ?
C3D C4D C5D C6D -90.3(5) . . . . ?
C3D C4D C5D C10D 90.7(5) . . . . ?
C10D C5D C6D C7D 1.6(7) . . . . ?
C4D C5D C6D C7D -177.4(5) . . . . ?
C5D C6D C7D C8D -1.6(9) . . . . ?
C6D C7D C8D C9D 0.7(10) . . . . ?
C7D C8D C9D C10D 0.1(9) . . . . ?
C6D C5D C10D C9D -0.9(7) . . . . ?
C4D C5D C10D C9D 178.2(4) . . . . ?
C8D C9D C10D C5D 0.0(8) . . . . ?
C12D N2D C11D O2D -5.1(6) . . . . ?
C12D N2D C11D C3D 170.6(3) . . . . ?
N1D C3D C11D O2D -30.3(5) . . . . ?
C4D C3D C11D O2D 91.7(4) . . . . ?
N1D C3D C11D N2D 154.0(3) . . . . ?
C4D C3D C11D N2D -84.0(4) . . . . ?
C11D N2D C12D C13D -95.1(5) . . . . ?
C11D N2D C12D P1D 138.7(3) . . . . ?
O4D P1D C12D N2D -155.3(7) . . . . ?
O3D P1D C12D N2D 67.1(4) . . . . ?
O5D' P1D C12D N2D -80.6(4) . . . . ?
O5D P1D C12D N2D -35.8(5) . . . . ?
O4U P1D C12D N2D -174.8(4) . . . . ?
O4D P1D C12D C13D 78.4(8) . . . . ?
O3D P1D C12D C13D -59.2(5) . . . . ?
O5D' P1D C12D C13D 153.0(5) . . . . ?
O5D P1D C12D C13D -162.1(5) . . . . ?
O4U P1D C12D C13D 58.8(5) . . . . ?
O3D P1D O4D C14D 5(4) . . . . ?
O5D P1D O4D C14D 108(3) . . . . ?
C12D P1D O4D C14D -130(3) . . . . ?
P1D O4D C14D C15D 127(4) . . . . ?
O3D P1D O4U C14U -53.7(7) . . . . ?
O5D' P1D O4U C14U 87.6(7) . . . . ?
C12D P1D O4U C14U -172.3(6) . . . . ?
P1D O4U C14U C15U -163.7(8) . . . . ?
O4D P1D O5D C16D 72.9(13) . . . . ?
O3D P1D O5D C16D -165.8(11) . . . . ?
C12D P1D O5D C16D -49.8(12) . . . . ?
P1D O5D C16D C17D -128.7(15) . . . . ?
O3D P1D O5D' C16' -12.9(12) . . . . ?
O4U P1D O5D' C16' -138.5(10) . . . . ?
C12D P1D O5D' C16' 123.5(10) . . . . ?
P1D O5D' C16' C17' -127.8(11) . . . . ?
 
_refine_diff_density_max    0.198
_refine_diff_density_min   -0.202
_refine_diff_density_rms    0.035



