 
data_sv16-n42_auto
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C10 H3.50 Cl0.50 N6.50 O18' 
_chemical_formula_weight          520.42

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 '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'
 'Cl'  'Cl'   0.3639   0.7018
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       tetragonal
_space_group_IT_number            81
_space_group_name_H-M_alt         'P -4'
_space_group_name_Hall            'P -4'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 'y, -x, -z'
 '-y, x, -z'
 
_cell_length_a                    23.43538(16)
_cell_length_b                    23.43538(16)
_cell_length_c                    12.39150(13)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      6805.62(11)
_cell_formula_units_Z             8
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.016          
_exptl_crystal_F_000              2092
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.010
_exptl_crystal_size_mid           0.010
_exptl_crystal_size_min           0.010
_exptl_absorpt_coefficient_mu     1.248
_shelx_estimated_absorpt_T_min    0.988
_shelx_estimated_absorpt_T_max    0.988
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             96053
_diffrn_reflns_av_unetI/netI      0.0253
_diffrn_reflns_av_R_equivalents   0.0415
_diffrn_reflns_limit_h_min        -29
_diffrn_reflns_limit_h_max        29
_diffrn_reflns_limit_k_min        -29
_diffrn_reflns_limit_k_max        29
_diffrn_reflns_limit_l_min        -12
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          2.666
_diffrn_reflns_theta_max          77.425
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.992
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.992
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.982
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              14228
_reflns_number_gt                 12682
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.888
_reflns_Friedel_fraction_max      0.971
_reflns_Friedel_fraction_full     1.000
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1345P)²+3.7897P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Flack x determined using 5369 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.522(12)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          14228
_refine_ls_number_parameters      1004
_refine_ls_number_restraints      502
_refine_ls_R_factor_all           0.0820
_refine_ls_R_factor_gt            0.0763
_refine_ls_wR_factor_ref          0.2305
_refine_ls_wR_factor_gt           0.2222
_refine_ls_goodness_of_fit_ref    1.112
_refine_ls_restrained_S_all       1.138
_refine_ls_shift/su_max           0.756
_refine_ls_shift/su_mean          0.016
 
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
Cl4 Cl 0.6407(3) 0.6204(3) 0.4532(6) 0.050 Uiso 0.102(2) 1 d . U P . .
O6 O 0.62874(8) 0.63007(8) 0.43702(16) 0.0367(4) Uiso 0.898(2) 1 d . . P . .
H4A H 0.662(3) 0.645(3) 0.349(6) 0.055 Uiso 0.5 1 d . U P . .
Cl5 Cl 0.3652(2) 0.7320(2) 1.0315(4) 0.0691(11) Uiso 0.205(3) 1 d . . P . .
O06 O 0.37009(10) 0.73477(10) 1.06512(19) 0.0395(5) Uiso 0.795(3) 1 d . . P . .
Cl9 Cl 0.7700(3) 0.7486(3) 0.2511(10) 0.0389(12) Uiso 0.0760(16) 1 d . . P . .
O0X O 0.77317(7) 0.73014(7) 0.2478(3) 0.0455(3) Uiso 0.9240(16) 1 d . . P . .
Cl14 Cl 0.2426(7) 0.8791(7) 1.0875(14) 0.043(3) Uiso 0.038(2) 1 d . . P . .
O0Q O 0.23428(8) 0.87297(8) 1.05615(14) 0.0357(4) Uiso 0.962(2) 1 d . . P A .
Cl05 Cl 0.29062(8) 1.05553(8) 1.2519(3) 0.0381(4) Uiso 0.2439(16) 1 d . . P . .
O2 O 0.29039(10) 1.03767(10) 1.2535(4) 0.0558(5) Uiso 0.7561(16) 1 d . . P . .
Cl01 Cl 0.22551(5) 1.14460(5) 1.2496(2) 0.0276(3) Uani 0.3233(15) 1 d . . P . .
O1 O 0.21079(10) 1.14438(10) 1.2529(3) 0.0450(6) Uani 0.6767(15) 1 d . . P . .
O0R O 0.26592(8) 0.98779(7) 0.45021(15) 0.0415(5) Uani 1.035(5) 1 d . . . . .
Cl11 Cl 0.7351(5) 0.5584(5) 0.2604(13) 0.050 Uiso 0.0533(17) 1 d . U . . .
O01L O 0.76061(17) 0.57619(17) 0.2519(7) 0.0519(9) Uiso 0.412(4) 1 d . . . . .
Cl03 Cl 0.31242(5) 0.72832(5) 1.2485(2) 0.0564(3) Uiso 0.5 1 d . . P . .
O3 O 0.29308(18) 0.72287(18) 1.2678(4) 0.0218(9) Uiso 0.267(4) 1 d . . . . .
O11 O 0.4779(4) 0.7605(4) -0.0083(7) 0.0172(17) Uiso 0.137(4) 1 d . . P . .
O0V O 0.47684(10) 0.76129(10) -0.0436(2) 0.0490(5) Uiso 0.863(4) 1 d . . P . .
O10 O 0.63189(14) 0.62702(14) 0.0514(3) 0.0403(7) Uiso 0.574(7) 1 d . . P . .
H10 H 0.626(3) 0.584(3) 0.067(6) 0.060 Uiso 0.5 1 d . U P . .
O0C O 0.62745(17) 0.62961(17) 0.0709(3) 0.0349(8) Uiso 0.426(7) 1 d . . P . .
O5 O 0.58338(14) 0.96615(14) 0.2495(5) 0.0407(7) Uiso 0.4401(6) 1 d . . . . .
O13 O 0.59082(11) 0.95282(11) 0.2493(4) 0.0407(6) Uiso 0.541(4) 1 d . . . . .
O12 O 0.6079(7) 0.9632(7) 0.252(3) 0.0407(6) Uiso 0.084(4) 1 d . . . . .
O02 O 0.500000 0.500000 0.500000 0.0352(8) Uani 1 4 d S T P . .
O04 O 0.61081(5) 0.73092(5) -0.2494(2) 0.0322(3) Uani 1 1 d . . . . .
H0BA H 0.518(2) 0.988(3) 0.046(5) 0.048 Uiso 0.5 1 d . U P . .
H0D H 0.497(3) 0.614(3) -0.142(5) 0.048 Uiso 0.5 1 d . U P . .
O7 O 0.36880(8) 0.73386(7) 1.44389(18) 0.0446(5) Uani 1 1 d . . . . .
O07 O 0.39492(7) 0.89647(7) 0.86130(13) 0.0359(4) Uani 1 1 d . . . . .
H07A H 0.381(3) 0.924(3) 0.876(5) 0.054 Uiso 0.5 1 d . U P . .
O08 O 0.42258(5) 1.15420(5) 0.7521(2) 0.0326(3) Uani 1 1 d . . . . .
H08A H 0.402(2) 1.226(2) 0.748(8) 0.049 Uiso 0.5 1 d . U P . .
H08B H 0.393(2) 1.142(2) 0.760(6) 0.049 Uiso 0.5 1 d . U P . .
O09 O 0.50489(7) 0.87113(7) 0.57933(13) 0.0358(4) Uani 1 1 d . . . . .
H09A H 0.532(3) 0.858(3) 0.646(5) 0.054 Uiso 0.5 1 d . U P . .
H09B H 0.510(3) 0.886(3) 0.556(6) 0.054 Uiso 0.5 1 d . U P . .
O0A O 0.36232(7) 1.00287(7) 0.57324(13) 0.0319(4) Uani 1 1 d . . . . .
H3B H 0.679(3) 0.821(3) 0.007(5) 0.048 Uiso 0.5 1 d . U P . .
H0EA H 0.358(3) 1.030(3) 0.867(5) 0.048 Uiso 0.5 1 d . U P . .
O0B O 0.54410(7) 0.96072(7) 0.04595(14) 0.0354(4) Uani 1 1 d . . . . .
H0BB H 0.565(3) 0.962(3) 0.010(5) 0.053 Uiso 0.5 1 d . U P . .
O0D O 0.55349(7) 0.67674(7) -0.08111(14) 0.0380(4) Uani 1 1 d . . . . .
H04A H 0.578(3) 0.691(3) -0.143(5) 0.057 Uiso 0.5 1 d . U P . .
H0EB H 0.314(2) 1.080(2) 0.755(8) 0.057 Uiso 0.5 1 d . U P . .
O0E O 0.33877(5) 1.07135(5) 0.7507(2) 0.0322(3) Uani 1 1 d . . . . .
H11 H 0.5369(14) 0.6990(14) -0.076(3) 0.048 Uiso 1 1 d . U . . .
O0F O 0.54425(7) 0.96148(7) 0.45755(12) 0.0329(4) Uani 1 1 d . . . . .
H5 H 0.554(3) 0.957(3) 0.428(5) 0.049 Uiso 0.5 1 d . U P . .
H0IA H 0.207(3) 1.092(3) 0.678(5) 0.049 Uiso 0.5 1 d . U P . .
O0G O 0.47652(7) 0.59209(7) -0.13672(13) 0.0338(4) Uani 1 1 d . . . . .
H0KA H 0.833(3) 0.776(3) 0.807(5) 0.051 Uiso 0.5 1 d . U P . .
O0H O 0.59189(7) 0.52359(7) 0.36485(13) 0.0358(4) Uani 1 1 d . . . . .
H0HA H 0.587(3) 0.523(3) 0.306(5) 0.054 Uiso 0.5 1 d . U P . .
O0I O 0.22500(5) 1.10512(5) 0.7496(2) 0.0340(3) Uani 1 1 d . . . . .
H0IB H 0.217(2) 1.132(2) 0.742(7) 0.051 Uiso 0.5 1 d . U P . .
O0J O 0.18571(8) 1.05080(8) 0.56673(14) 0.0396(4) Uani 1 1 d . . . . .
O0K O 0.81277(5) 0.78081(5) 0.7470(2) 0.0352(3) Uani 1 1 d . . . . .
H0A H 0.389(3) 1.018(3) 0.540(5) 0.053 Uiso 0.5 1 d . U P . .
H0HB H 0.628(3) 0.486(3) 0.388(5) 0.053 Uiso 0.5 1 d . U P . .
O0L O 0.26588(7) 0.98869(8) 1.05357(16) 0.0421(5) Uani 1 1 d . . . . .
H2 H 0.280(3) 1.007(3) 1.126(6) 0.063 Uiso 0.5 1 d . U P . .
O0M O 0.36155(7) 1.00304(7) 0.92806(14) 0.0360(4) Uani 1 1 d . . . . .
H07B H 0.371(3) 0.972(3) 0.892(6) 0.054 Uiso 0.5 1 d . U P . .
H04B H 0.600(2) 0.721(2) -0.263(6) 0.054 Uiso 0.5 1 d . U P . .
H0KB H 0.783(2) 0.757(2) 0.740(7) 0.054 Uiso 0.5 1 d . U P . .
O0N O 0.31452(8) 0.81943(7) 0.93392(14) 0.0389(4) Uani 1 1 d . . . . .
H0N H 0.297(3) 0.808(3) 0.859(6) 0.058 Uiso 0.5 1 d . U P . .
H07C H 0.338(3) 0.840(3) 0.904(6) 0.058 Uiso 0.5 1 d . U P . .
O0O O 0.55434(8) 0.67748(7) 0.57945(14) 0.0380(4) Uani 1 1 d . . . . .
H4B H 0.597(3) 0.644(3) 0.492(6) 0.057 Uiso 0.5 1 d . U P . .
O0P O 0.87299(7) 0.76706(8) 0.55599(16) 0.0422(5) Uani 1 1 d . . . . .
H0PA H 0.855(3) 0.738(3) 0.501(6) 0.063 Uiso 0.5 1 d . U P . .
O0S O 0.81931(7) 0.68419(7) 0.43229(14) 0.0382(4) Uani 1 1 d . . . . .
H0PB H 0.830(3) 0.707(3) 0.466(6) 0.057 Uiso 0.5 1 d . U P . .
O0T O 0.39478(7) 0.89667(7) 0.64072(14) 0.0348(4) Uani 1 1 d . . . . .
H0T H 0.365(3) 0.867(3) 0.615(5) 0.052 Uiso 0.5 1 d . U P . .
H09C H 0.422(3) 0.882(3) 0.622(5) 0.052 Uiso 0.5 1 d . U P . .
H07D H 0.394(3) 0.896(3) 0.709(5) 0.052 Uiso 0.5 1 d . U P . .
O0U O 0.50534(8) 0.87138(7) -0.07898(14) 0.0387(4) Uani 1 1 d . . . . .
H0UA H 0.477(3) 0.885(3) -0.125(5) 0.058 Uiso 0.5 1 d . U P . .
H0BC H 0.524(3) 0.903(3) -0.030(6) 0.058 Uiso 0.5 1 d . U P . .
H0UB H 0.558(3) 0.853(3) -0.199(5) 0.058 Uiso 0.5 1 d . U P . .
O0W O 0.13936(8) 1.13408(8) 0.43519(15) 0.0420(5) Uani 1 1 d . . . . .
O0Y O 0.67713(6) 0.66585(6) 0.2483(2) 0.0456(4) Uani 1 1 d . . . . .
H0X H 0.712(3) 0.688(3) 0.249(10) 0.068 Uiso 0.5 1 d . U P . .
O0Z O 0.500000 0.500000 0.000000 0.0307(7) Uani 1 4 d S T P . .
O4 O 0.13577(8) 0.85974(8) 0.93706(15) 0.0444(5) Uani 1 1 d . . . . .
H4 H 0.135(3) 0.821(3) 0.854(6) 0.067 Uiso 0.5 1 d . U P . .
O14 O 0.18663(9) 1.05081(8) 0.93718(14) 0.0442(5) Uani 1 1 d . . . . .
O17 O 0.47598(10) 0.76037(8) 0.5372(2) 0.0585(6) Uani 1 1 d . . . . .
H09D H 0.487(4) 0.807(4) 0.556(7) 0.088 Uiso 0.5 1 d . U P . .
O16 O 0.09899(16) 0.97146(16) 0.8760(3) 0.0473(8) Uiso 0.537(5) 1 d . . . A 8
O8 O 0.10057(15) 0.97155(14) 0.6228(3) 0.0565(8) Uiso 0.670(6) 1 d . . . A 9
O01P O 0.14288(14) 0.95998(14) 0.8334(3) 0.0582(7) Uiso 0.688(5) 1 d . . . A 9
N1 N 0.5617(3) 0.7987(3) 0.2475(8) 0.0332(4) Uani 0.1575(17) 1 d D U P B 2
C1A C 0.5119(4) 0.8326(5) 0.2116(9) 0.0362(6) Uani 0.1575(17) 1 d D U P B 2
H1AA H 0.492560 0.811290 0.153167 0.043 Uiso 0.1575(17) 1 calc R U P B 2
H1AB H 0.526289 0.868650 0.179996 0.043 Uiso 0.1575(17) 1 calc R U P B 2
C2A C 0.4678(4) 0.8475(6) 0.2963(10) 0.0351(7) Uani 0.1575(17) 1 d D U P B 2
H2AA H 0.486319 0.869859 0.354334 0.042 Uiso 0.1575(17) 1 calc R U P B 2
H2AB H 0.453030 0.811810 0.328757 0.042 Uiso 0.1575(17) 1 calc R U P B 2
C3A C 0.4179(4) 0.8817(5) 0.2506(18) 0.0380(8) Uani 0.1575(17) 1 d D U P B 2
H3AA H 0.415897 0.876136 0.172287 0.057 Uiso 0.1575(17) 1 calc R U P B 2
H3AB H 0.423516 0.922331 0.266302 0.057 Uiso 0.1575(17) 1 calc R U P B 2
H3AC H 0.382242 0.868720 0.283782 0.057 Uiso 0.1575(17) 1 calc R U P B 2
C1B C 0.5999(4) 0.7857(4) 0.1548(7) 0.0319(8) Uani 0.1575(17) 1 d D U P B 2
H1BA H 0.576922 0.766587 0.098294 0.038 Uiso 0.1575(17) 1 calc R U P B 2
H1BB H 0.629049 0.758034 0.179451 0.038 Uiso 0.1575(17) 1 calc R U P B 2
C2B C 0.6302(4) 0.8357(5) 0.1039(8) 0.0341(9) Uani 0.1575(17) 1 d D U P B 2
H2BA H 0.654662 0.855059 0.157831 0.041 Uiso 0.1575(17) 1 calc R U P B 2
H2BB H 0.602203 0.863573 0.075828 0.041 Uiso 0.1575(17) 1 calc R U P B 2
C3B C 0.6671(5) 0.8118(6) 0.0107(9) 0.0380(9) Uani 0.1575(17) 1 d D U P B 2
H3BA H 0.680592 0.773183 0.030767 0.046 Uiso 0.1575(17) 1 calc R U P B 2
H3BB H 0.642885 0.807862 -0.054355 0.046 Uiso 0.1575(17) 1 calc R U P B 2
C4B C 0.7157(5) 0.8465(6) -0.0158(11) 0.0370(9) Uani 0.1575(17) 1 d D U P B 2
H4BA H 0.741274 0.825101 -0.063717 0.056 Uiso 0.1575(17) 1 calc R U P B 2
H4BB H 0.736178 0.856646 0.050419 0.056 Uiso 0.1575(17) 1 calc R U P B 2
H4BC H 0.702941 0.881291 -0.052320 0.056 Uiso 0.1575(17) 1 calc R U P B 2
C1C C 0.5920(4) 0.8325(4) 0.3314(8) 0.0371(8) Uani 0.1575(17) 1 d D U P B 2
H1C H 0.564817 0.842141 0.389755 0.045 Uiso 0.1575(17) 1 calc R U P B 2
H13 H 0.605424 0.868695 0.298970 0.045 Uiso 0.1575(17) 1 calc R U P B 2
C2C C 0.6425(5) 0.8013(6) 0.3796(8) 0.0381(9) Uani 0.1575(17) 1 d D U P B 2
H2CA H 0.671030 0.793155 0.322650 0.046 Uiso 0.1575(17) 1 calc R U P B 2
H2CB H 0.629845 0.764538 0.410826 0.046 Uiso 0.1575(17) 1 calc R U P B 2
C3C C 0.6696(6) 0.8388(6) 0.4683(10) 0.0460(11) Uani 0.1575(17) 1 d D U P B 2
H3CA H 0.639738 0.856715 0.513528 0.055 Uiso 0.1575(17) 1 calc R U P B 2
H3CB H 0.693509 0.869143 0.436088 0.055 Uiso 0.1575(17) 1 calc R U P B 2
C4C C 0.7066(7) 0.7969(8) 0.5363(11) 0.0615(19) Uani 0.1575(17) 1 d D U P B 2
H4CA H 0.740877 0.786550 0.495390 0.092 Uiso 0.1575(17) 1 calc R U P B 2
H4CB H 0.684502 0.762495 0.552325 0.092 Uiso 0.1575(17) 1 calc R U P B 2
H4CC H 0.717827 0.815479 0.603952 0.092 Uiso 0.1575(17) 1 calc R U P B 2
C1D C 0.5450(5) 0.7443(3) 0.2992(9) 0.0370(7) Uani 0.1575(17) 1 d D U P B 2
H1DA H 0.524062 0.752557 0.366827 0.044 Uiso 0.1575(17) 1 calc R U P B 2
H1DB H 0.579770 0.722526 0.318204 0.044 Uiso 0.1575(17) 1 calc R U P B 2
C2D C 0.5082(5) 0.7086(4) 0.2271(11) 0.0427(9) Uani 0.1575(17) 1 d D U P B 2
H2DA H 0.527191 0.704230 0.156259 0.051 Uiso 0.1575(17) 1 calc R U P B 2
H2DB H 0.471459 0.728539 0.215049 0.051 Uiso 0.1575(17) 1 calc R U P B 2
C3D C 0.4963(6) 0.6492(4) 0.2747(11) 0.0462(10) Uani 0.1575(17) 1 d D U P B 2
H3DA H 0.531807 0.626349 0.274770 0.055 Uiso 0.1575(17) 1 calc R U P B 2
H3DB H 0.482963 0.653002 0.350171 0.055 Uiso 0.1575(17) 1 calc R U P B 2
C4D C 0.4510(6) 0.6193(5) 0.2076(13) 0.0462(17) Uani 0.1575(17) 1 d D U P B 2
H4DA H 0.452434 0.633575 0.133261 0.069 Uiso 0.1575(17) 1 calc R U P B 2
H4DB H 0.413243 0.626999 0.238289 0.069 Uiso 0.1575(17) 1 calc R U P B 2
H4DC H 0.458127 0.578118 0.207844 0.069 Uiso 0.1575(17) 1 calc R U P B 2
N13 N 0.55291(18) 0.78680(18) 0.2503(6) 0.0332(4) Uani 0.3394(16) 1 d D U P C 4
C1A3 C 0.5065(2) 0.8230(3) 0.2012(5) 0.0362(6) Uani 0.3394(16) 1 d D U P C 4
H11A H 0.491420 0.803003 0.136864 0.043 Uiso 0.3394(16) 1 calc R U P C 4
H1A3 H 0.523615 0.859300 0.176417 0.043 Uiso 0.3394(16) 1 calc R U P C 4
C2A3 C 0.4568(3) 0.8367(3) 0.2763(5) 0.0351(7) Uani 0.3394(16) 1 d D U P C 4
H2AC H 0.471076 0.855476 0.342555 0.042 Uiso 0.3394(16) 1 calc R U P C 4
H2AD H 0.437058 0.801013 0.297489 0.042 Uiso 0.3394(16) 1 calc R U P C 4
C3A3 C 0.4149(3) 0.8766(3) 0.2169(6) 0.0380(8) Uani 0.3394(16) 1 d D U P C 4
H3AD H 0.398563 0.856873 0.153319 0.046 Uiso 0.3394(16) 1 calc R U P C 4
H3AE H 0.435105 0.911188 0.191671 0.046 Uiso 0.3394(16) 1 calc R U P C 4
C4A3 C 0.3663(3) 0.8933(3) 0.2974(7) 0.0443(9) Uani 0.3394(16) 1 d . U P C 4
H4AA H 0.331924 0.903586 0.256895 0.066 Uiso 0.3394(16) 1 calc R U P C 4
H4AB H 0.378655 0.925999 0.340986 0.066 Uiso 0.3394(16) 1 calc R U P C 4
H4AC H 0.357997 0.860944 0.344893 0.066 Uiso 0.3394(16) 1 calc R U P C 4
C1B3 C 0.5928(2) 0.7692(3) 0.1604(5) 0.0319(8) Uani 0.3394(16) 1 d D U P C 4
H1B3 H 0.569993 0.751942 0.101559 0.038 Uiso 0.3394(16) 1 calc R U P C 4
H0Y H 0.618958 0.739401 0.188073 0.038 Uiso 0.3394(16) 1 calc R U P C 4
C2B3 C 0.6281(3) 0.8173(3) 0.1139(5) 0.0341(9) Uani 0.3394(16) 1 d D U P C 4
H2BC H 0.649375 0.836371 0.172795 0.041 Uiso 0.3394(16) 1 calc R U P C 4
H2BD H 0.602434 0.845896 0.080599 0.041 Uiso 0.3394(16) 1 calc R U P C 4
C3B3 C 0.6699(3) 0.7958(3) 0.0299(5) 0.0380(9) Uani 0.3394(16) 1 d D U P C 4
H3BC H 0.698183 0.770736 0.065514 0.046 Uiso 0.3394(16) 1 calc R U P C 4
H3BD H 0.648907 0.772504 -0.023716 0.046 Uiso 0.3394(16) 1 calc R U P C 4
C4B3 C 0.7003(3) 0.8422(3) -0.0270(5) 0.0370(9) Uani 0.3394(16) 1 d D U P C 4
H4BD H 0.705034 0.874763 0.021805 0.056 Uiso 0.3394(16) 1 calc R U P C 4
H4BE H 0.678181 0.853991 -0.090251 0.056 Uiso 0.3394(16) 1 calc R U P C 4
H4BF H 0.737893 0.828541 -0.050136 0.056 Uiso 0.3394(16) 1 calc R U P C 4
C1C3 C 0.5823(3) 0.8194(3) 0.3379(5) 0.0371(8) Uani 0.3394(16) 1 d D U P C 4
H1CA H 0.593887 0.856688 0.307537 0.045 Uiso 0.3394(16) 1 calc R U P C 4
H1CB H 0.553722 0.827243 0.394864 0.045 Uiso 0.3394(16) 1 calc R U P C 4
C2C3 C 0.6330(3) 0.7942(3) 0.3910(6) 0.0381(9) Uani 0.3394(16) 1 d D U P C 4
C3C3 C 0.6668(4) 0.7958(4) 0.4772(6) 0.0460(11) Uani 0.3394(16) 1 d . U P C 4
H3CC H 0.702440 0.775586 0.461395 0.069 Uiso 0.3394(16) 1 calc R U P C 4
H3CD H 0.647567 0.777387 0.538191 0.069 Uiso 0.3394(16) 1 calc R U P C 4
H3CE H 0.675264 0.835581 0.495501 0.069 Uiso 0.3394(16) 1 calc R U P C 4
C1D3 C 0.5295(3) 0.7340(2) 0.2988(5) 0.0370(7) Uani 0.3394(16) 1 d D U P C 4
H17 H 0.508425 0.744563 0.365052 0.044 Uiso 0.3394(16) 1 calc R U P C 4
H1D3 H 0.561938 0.709545 0.320931 0.044 Uiso 0.3394(16) 1 calc R U P C 4
C2D3 C 0.4911(3) 0.6997(3) 0.2293(6) 0.0427(9) Uani 0.3394(16) 1 d D U P C 4
H2DC H 0.509686 0.690746 0.159641 0.051 Uiso 0.3394(16) 1 calc R U P C 4
H2DD H 0.455164 0.720588 0.214912 0.051 Uiso 0.3394(16) 1 calc R U P C 4
C3D3 C 0.4789(3) 0.6439(3) 0.2941(6) 0.0462(10) Uani 0.3394(16) 1 d D U P C 4
H3DC H 0.514697 0.622854 0.308878 0.055 Uiso 0.3394(16) 1 calc R U P C 4
H3DD H 0.459843 0.652569 0.363535 0.055 Uiso 0.3394(16) 1 calc R U P C 4
C4D3 C 0.4401(3) 0.6098(3) 0.2213(6) 0.0462(17) Uani 0.3394(16) 1 d D U P C 4
H4DD H 0.462437 0.593599 0.161826 0.069 Uiso 0.3394(16) 1 calc R U P C 4
H4DE H 0.410328 0.634717 0.192151 0.069 Uiso 0.3394(16) 1 calc R U P C 4
H4DF H 0.422450 0.578824 0.262716 0.069 Uiso 0.3394(16) 1 calc R U P C 4
N14 N 0.55530(14) 0.78931(14) 0.2521(5) 0.0332(4) Uani 0.4486(17) 1 d D U P D 5
C1A4 C 0.5080(2) 0.8265(2) 0.2967(4) 0.0362(6) Uani 0.4486(17) 1 d D U P D 5
H1AC H 0.525223 0.862781 0.321445 0.043 Uiso 0.4486(17) 1 calc R U P D 5
H1AD H 0.491962 0.807255 0.360981 0.043 Uiso 0.4486(17) 1 calc R U P D 5
C2A4 C 0.4589(2) 0.8409(2) 0.2213(4) 0.0351(7) Uani 0.4486(17) 1 d D U P D 5
H2AE H 0.442420 0.805324 0.191610 0.042 Uiso 0.4486(17) 1 calc R U P D 5
H2AF H 0.473143 0.864151 0.160249 0.042 Uiso 0.4486(17) 1 calc R U P D 5
C3A4 C 0.4126(2) 0.8741(2) 0.2820(4) 0.0380(8) Uani 0.4486(17) 1 d D U P D 5
H3AF H 0.398642 0.850545 0.342776 0.046 Uiso 0.4486(17) 1 calc R U P D 5
H3AG H 0.429711 0.909183 0.312725 0.046 Uiso 0.4486(17) 1 calc R U P D 5
C4A4 C 0.3626(2) 0.8906(2) 0.2118(5) 0.0443(9) Uani 0.4486(17) 1 d . U P D 5
H4AD H 0.376425 0.902034 0.140391 0.066 Uiso 0.4486(17) 1 calc R U P D 5
H4AE H 0.342081 0.922494 0.245095 0.066 Uiso 0.4486(17) 1 calc R U P D 5
H4AF H 0.336805 0.857900 0.204401 0.066 Uiso 0.4486(17) 1 calc R U P D 5
C1B4 C 0.5839(2) 0.8214(2) 0.1613(4) 0.0319(8) Uani 0.4486(17) 1 d D U P D 5
H13A H 0.594796 0.859730 0.187977 0.038 Uiso 0.4486(17) 1 calc R U P D 5
H1B4 H 0.555826 0.826855 0.102508 0.038 Uiso 0.4486(17) 1 calc R U P D 5
C2B4 C 0.6372(2) 0.7927(2) 0.1140(4) 0.0341(9) Uani 0.4486(17) 1 d D U P D 5
H2BE H 0.626821 0.755868 0.079961 0.041 Uiso 0.4486(17) 1 calc R U P D 5
H2BF H 0.665413 0.785152 0.171719 0.041 Uiso 0.4486(17) 1 calc R U P D 5
C3B4 C 0.6628(2) 0.8338(2) 0.0284(4) 0.0380(9) Uani 0.4486(17) 1 d D U P D 5
H3BE H 0.633346 0.843787 -0.025634 0.046 Uiso 0.4486(17) 1 calc R U P D 5
H3BF H 0.675603 0.869476 0.063862 0.046 Uiso 0.4486(17) 1 calc R U P D 5
C4B4 C 0.7126(2) 0.8056(2) -0.0266(4) 0.0370(9) Uani 0.4486(17) 1 d D U P D 5
H4BG H 0.729646 0.832192 -0.078463 0.056 Uiso 0.4486(17) 1 calc R U P D 5
H4BH H 0.699398 0.771403 -0.064718 0.056 Uiso 0.4486(17) 1 calc R U P D 5
H4BI H 0.741160 0.794799 0.027385 0.056 Uiso 0.5 1 calc R U P D 5
C1C4 C 0.5974(2) 0.7775(2) 0.3416(4) 0.0371(8) Uani 0.4486(17) 1 d D U P D 5
H1CC H 0.576331 0.758893 0.401319 0.045 Uiso 0.4486(17) 1 calc R U P D 5
H1CD H 0.625443 0.749443 0.314280 0.045 Uiso 0.4486(17) 1 calc R U P D 5
C2C4 C 0.6298(2) 0.8265(2) 0.3880(4) 0.0381(9) Uani 0.4486(17) 1 d D U P D 5
H2C4 H 0.629622 0.860846 0.347151 0.046 Uiso 0.4486(17) 1 calc R U P D 5
C3C4 C 0.6593(3) 0.8274(3) 0.4819(5) 0.0460(11) Uani 0.4486(17) 1 d D U P D 5
H3C4 H 0.634487 0.840089 0.537529 0.055 Uiso 0.4486(17) 1 calc R U P D 5
C4C4 C 0.7137(3) 0.8165(4) 0.5279(6) 0.0615(19) Uani 0.4486(17) 1 d D U P D 5
H4CD H 0.716689 0.775913 0.546287 0.092 Uiso 0.4486(17) 1 calc R U P D 5
H4CE H 0.718405 0.839499 0.593265 0.092 Uiso 0.4486(17) 1 calc R U P D 5
H4CF H 0.743550 0.826422 0.475767 0.092 Uiso 0.4486(17) 1 calc R U P D 5
C1D4 C 0.5334(2) 0.7333(2) 0.2095(4) 0.0370(7) Uani 0.4486(17) 1 d D U P D 5
H11B H 0.510823 0.741219 0.143662 0.044 Uiso 0.4486(17) 1 calc R U P D 5
H1D4 H 0.566751 0.710129 0.187166 0.044 Uiso 0.4486(17) 1 calc R U P D 5
C2D4 C 0.4976(2) 0.6976(2) 0.2830(5) 0.0427(9) Uani 0.4486(17) 1 d D U P D 5
H2DE H 0.464153 0.720088 0.306885 0.051 Uiso 0.4486(17) 1 calc R U P D 5
H2DF H 0.520141 0.687445 0.347796 0.051 Uiso 0.4486(17) 1 calc R U P D 5
C3D4 C 0.4766(3) 0.6418(2) 0.2264(5) 0.0462(10) Uani 0.4486(17) 1 d . U P D 5
H3DE H 0.454030 0.651716 0.162565 0.069 Uiso 0.4486(17) 1 calc R U P D 5
H3DF H 0.453045 0.619746 0.276670 0.069 Uiso 0.4486(17) 1 calc R U P D 5
H3DG H 0.509668 0.618915 0.204497 0.069 Uiso 0.4486(17) 1 calc R U P D 5
ON2 O 0.000000 1.000000 0.500000 0.0486(15) Uiso 0.600(11) 4 d S . . E 12
N22 N 0.0022(5) 0.9998(5) 0.4658(9) 0.050 Uiso 0.0271(6) 1 d D U P F -14
C21E C 0.0382(5) 0.9694(6) 0.3914(10) 0.050 Uiso 0.0271(6) 1 d D U P F -14
H21E H 0.029520 0.932333 0.364938 0.060 Uiso 0.144(3) 1 calc R U P F -14
C22E C 0.0907(6) 1.0019(10) 0.3598(10) 0.050 Uiso 0.0271(6) 1 d D U P F -14
H22A H 0.124072 0.985689 0.398053 0.060 Uiso 0.144(3) 1 calc R U P F -14
H22B H 0.086531 1.042162 0.382977 0.060 Uiso 0.144(3) 1 calc R U P F -14
C23E C 0.1017(10) 1.0003(8) 0.2396(11) 0.050 Uiso 0.0271(6) 1 d D U P F -14
H23A H 0.065240 1.006230 0.200909 0.060 Uiso 0.144(3) 1 calc R U P F -14
H23B H 0.127683 1.031935 0.220027 0.060 Uiso 0.144(3) 1 calc R U P F -14
C24E C 0.1277(14) 0.9447(8) 0.2035(18) 0.050 Uiso 0.0271(6) 1 d D U P F -14
H24A H 0.106976 0.930364 0.140396 0.075 Uiso 0.144(3) 1 calc R U P F -14
H24B H 0.125151 0.916748 0.262193 0.075 Uiso 0.144(3) 1 calc R U P F -14
H24C H 0.167814 0.950774 0.184556 0.075 Uiso 0.144(3) 1 calc R U P F -14
C21F C -0.0423(5) 1.0329(6) 0.4169(10) 0.050 Uiso 0.0271(6) 1 d D U P F -14
H21A H -0.025090 1.065199 0.377028 0.060 Uiso 0.144(3) 1 calc R U P F -14
H21B H -0.067017 1.048906 0.474190 0.060 Uiso 0.144(3) 1 calc R U P F -14
C22F C -0.0784(8) 0.9982(10) 0.3404(12) 0.050 Uiso 0.0271(6) 1 d D U P F -14
H22C H -0.111965 0.982911 0.379331 0.060 Uiso 0.144(3) 1 calc R U P F -14
H22D H -0.055916 0.965563 0.312869 0.060 Uiso 0.144(3) 1 calc R U P F -14
C23F C -0.0985(12) 1.0351(13) 0.2453(13) 0.050 Uiso 0.0271(6) 1 d D U P F -14
H23C H -0.069299 1.035003 0.188735 0.075 Uiso 0.144(3) 1 calc R U P F -14
H23D H -0.104890 1.074286 0.270153 0.075 Uiso 0.144(3) 1 calc R U P F -14
H23E H -0.134189 1.019548 0.216376 0.075 Uiso 0.144(3) 1 calc R U P F -14
C21G C 0.0373(5) 1.0382(5) 0.5361(10) 0.050 Uiso 0.0271(6) 1 d D U P F -14
H21C H 0.068885 1.055225 0.493985 0.060 Uiso 0.144(3) 1 calc R U P F -14
H21D H 0.053751 1.016384 0.596947 0.060 Uiso 0.144(3) 1 calc R U P F -14
C22G C -0.0023(11) 1.0852(7) 0.5786(10) 0.050 Uiso 0.0271(6) 1 d D U P F -14
H22E H 0.016429 1.122758 0.570108 0.060 Uiso 0.144(3) 1 calc R U P F -14
H22F H -0.038022 1.085500 0.536028 0.060 Uiso 0.144(3) 1 calc R U P F -14
C23G C -0.0161(10) 1.0752(10) 0.6967(10) 0.050 Uiso 0.0271(6) 1 d D U P F -14
H23F H -0.007411 1.035117 0.715905 0.060 Uiso 0.144(3) 1 calc R U P F -14
H23G H -0.057331 1.081725 0.709057 0.060 Uiso 0.144(3) 1 calc R U P F -14
C24G C 0.0186(13) 1.1153(11) 0.7682(13) 0.050 Uiso 0.0271(6) 1 d D U P F -14
H24D H 0.028120 1.149900 0.727584 0.075 Uiso 0.144(3) 1 calc R U P F -14
H24E H 0.053804 1.096175 0.790796 0.075 Uiso 0.144(3) 1 calc R U P F -14
H24F H -0.003867 1.125552 0.831983 0.075 Uiso 0.144(3) 1 calc R U P F -14
C21H C -0.0229(6) 0.9568(5) 0.5425(11) 0.050 Uiso 0.0271(6) 1 d D U P F -14
H21F H -0.054174 0.935458 0.507305 0.060 Uiso 0.144(3) 1 calc R U P F -14
H21G H -0.038184 0.976104 0.607437 0.060 Uiso 0.144(3) 1 calc R U P F -14
C22H C 0.0260(8) 0.9163(6) 0.5735(12) 0.050 Uiso 0.0271(6) 1 d D U P F -14
H22G H 0.043694 0.900510 0.507349 0.060 Uiso 0.144(3) 1 calc R U P F -14
H22H H 0.055642 0.937610 0.613682 0.060 Uiso 0.144(3) 1 calc R U P F -14
C23H C 0.0035(15) 0.8678(6) 0.6430(12) 0.050 Uiso 0.0271(6) 1 d D U P F -14
H23H H 0.032873 0.837574 0.648835 0.060 Uiso 0.144(3) 1 calc R U P F -14
H23I H -0.030760 0.851037 0.608780 0.060 Uiso 0.144(3) 1 calc R U P F -14
C24H C -0.0117(16) 0.8896(16) 0.7557(11) 0.050 Uiso 0.0271(6) 1 d D U P F -14
H24G H -0.029277 0.927453 0.749808 0.075 Uiso 0.144(3) 1 calc R U P F -14
H24H H 0.023044 0.892289 0.799456 0.075 Uiso 0.144(3) 1 calc R U P F -14
H24I H -0.038532 0.863204 0.789908 0.075 Uiso 0.144(3) 1 calc R U P F -14
N23 N 0.0005(5) 0.9998(5) 0.4840(8) 0.050 Uiso 0.0532(6) 1 d D U P G -15
C21I C 0.0552(4) 1.0110(7) 0.4359(9) 0.050 Uiso 0.0532(6) 1 d D U P G -15
H21H H 0.060252 1.052900 0.432988 0.060 Uiso 0.283(3) 1 calc R U P G -15
H21I H 0.084788 0.995920 0.485321 0.060 Uiso 0.283(3) 1 calc R U P G -15
C22I C 0.0670(6) 0.9889(9) 0.3303(10) 0.050 Uiso 0.0532(6) 1 d D U P G -15
H22I H 0.070364 1.021702 0.280244 0.060 Uiso 0.283(3) 1 calc R U P G -15
H22J H 0.033501 0.966333 0.306917 0.060 Uiso 0.283(3) 1 calc R U P G -15
C23I C 0.1198(7) 0.9519(9) 0.3164(12) 0.050 Uiso 0.0532(6) 1 d D U P G -15
H23J H 0.112632 0.913257 0.345707 0.060 Uiso 0.283(3) 1 calc R U P G -15
H23K H 0.152342 0.968816 0.356118 0.060 Uiso 0.283(3) 1 calc R U P G -15
C24I C 0.1337(10) 0.9482(15) 0.1964(12) 0.050 Uiso 0.0532(6) 1 d D U P G -15
H24J H 0.099664 0.936305 0.156535 0.075 Uiso 0.283(3) 1 calc R U P G -15
H24K H 0.164308 0.920314 0.185130 0.075 Uiso 0.283(3) 1 calc R U P G -15
H24L H 0.146229 0.985706 0.170466 0.075 Uiso 0.283(3) 1 calc R U P G -15
C21J C -0.0464(5) 0.9886(7) 0.4174(10) 0.050 Uiso 0.0532(6) 1 d D U P G -15
H21J H -0.062798 0.951596 0.414274 0.060 Uiso 0.283(3) 1 calc R U P G -15
C22J C -0.0701(5) 1.0366(8) 0.3511(12) 0.050 Uiso 0.0532(6) 1 d D U P G -15
H22K H -0.047208 1.041259 0.284461 0.060 Uiso 0.283(3) 1 calc R U P G -15
H22L H -0.068252 1.072642 0.392474 0.060 Uiso 0.283(3) 1 calc R U P G -15
C23J C -0.1331(6) 1.0228(15) 0.3214(12) 0.050 Uiso 0.0532(6) 1 d D U P G -15
H23L H -0.143669 0.984838 0.350214 0.060 Uiso 0.283(3) 1 calc R U P G -15
H23M H -0.158751 1.051579 0.354130 0.060 Uiso 0.283(3) 1 calc R U P G -15
C24J C -0.1398(10) 1.023(2) 0.2008(11) 0.050 Uiso 0.0532(6) 1 d D U P G -15
H24M H -0.116308 0.993008 0.169196 0.075 Uiso 0.283(3) 1 calc R U P G -15
H24N H -0.127651 1.060325 0.172373 0.075 Uiso 0.283(3) 1 calc R U P G -15
H24O H -0.179965 1.016745 0.182230 0.075 Uiso 0.283(3) 1 calc R U P G -15
C21K C -0.0112(6) 1.0492(5) 0.5605(11) 0.050 Uiso 0.0532(6) 1 d D U P G -15
H21K H -0.033451 1.035722 0.623407 0.060 Uiso 0.283(3) 1 calc R U P G -15
H21L H -0.033545 1.079100 0.523116 0.060 Uiso 0.283(3) 1 calc R U P G -15
C22K C 0.0459(7) 1.0736(7) 0.5980(16) 0.050 Uiso 0.0532(6) 1 d D U P G -15
H22M H 0.069531 1.083596 0.534553 0.060 Uiso 0.283(3) 1 calc R U P G -15
H22N H 0.066697 1.044554 0.640704 0.060 Uiso 0.283(3) 1 calc R U P G -15
C23K C 0.0358(13) 1.1270(7) 0.6673(17) 0.050 Uiso 0.0532(6) 1 d D U P G -15
H23N H 0.018608 1.156982 0.622873 0.075 Uiso 0.283(3) 1 calc R U P G -15
H23O H 0.072362 1.140511 0.696177 0.075 Uiso 0.283(3) 1 calc R U P G -15
H23P H 0.010159 1.117572 0.727126 0.075 Uiso 0.283(3) 1 calc R U P G -15
C21L C 0.0089(6) 0.9495(5) 0.5615(10) 0.050 Uiso 0.0532(6) 1 d D U P G -15
H21M H 0.015653 0.914414 0.518958 0.060 Uiso 0.283(3) 1 calc R U P G -15
H21N H 0.043288 0.956576 0.605980 0.060 Uiso 0.283(3) 1 calc R U P G -15
C22L C -0.0404(8) 0.9403(6) 0.6336(11) 0.050 Uiso 0.0532(6) 1 d D U P G -15
H22O H -0.075188 0.953791 0.596027 0.060 Uiso 0.283(3) 1 calc R U P G -15
H22P H -0.035343 0.964398 0.698470 0.060 Uiso 0.283(3) 1 calc R U P G -15
C23L C -0.0506(12) 0.8795(6) 0.6702(12) 0.050 Uiso 0.0532(6) 1 d D U P G -15
H23Q H -0.020614 0.854350 0.640153 0.060 Uiso 0.283(3) 1 calc R U P G -15
H23R H -0.087994 0.866099 0.643069 0.060 Uiso 0.283(3) 1 calc R U P G -15
C24L C -0.050(2) 0.8762(11) 0.7934(11) 0.050 Uiso 0.0532(6) 1 d D U P G -15
H24P H -0.011643 0.864498 0.817682 0.075 Uiso 0.283(3) 1 calc R U P G -15
H24Q H -0.077976 0.848281 0.817898 0.075 Uiso 0.283(3) 1 calc R U P G -15
H24R H -0.058830 0.913758 0.823644 0.075 Uiso 0.283(3) 1 calc R U P G -15
C31 C -0.0368(6) 0.9563(6) 0.9328(11) 0.050 Uiso 0.227(4) 1 d . U P H 10
H31 H -0.051315 0.975863 0.994043 0.060 Uiso 0.302(5) 1 calc R U P H 10
C32 C -0.0172(6) 0.9297(6) 0.8497(11) 0.050 Uiso 0.227(4) 1 d . U P H 10
H32 H 0.023377 0.928886 0.850092 0.060 Uiso 0.302(5) 1 calc R U P H 10
C33 C -0.0463(5) 0.8926(5) 0.7294(10) 0.050 Uiso 0.227(4) 1 d . U P H 10
H33 H -0.083328 0.889714 0.698844 0.060 Uiso 0.302(5) 1 calc R U P H 10
C34 C -0.0142(6) 0.8794(6) 0.7122(10) 0.050 Uiso 0.227(4) 1 d . U P H 10
H34 H 0.022046 0.864429 0.692827 0.060 Uiso 0.302(5) 1 calc R U P H 10
N32 N -0.0027(5) 1.0066(5) 0.9951(8) 0.050 Uiso 0.0000(7) 1 d D U P I -18
C31E C -0.0411(6) 0.9786(5) 0.9180(10) 0.050 Uiso 0.0000(7) 1 d D U P I -18
H31A H -0.054719 1.006726 0.864189 0.060 Uiso 0.000(4) 1 calc R U P I -18
H31B H -0.074727 0.963072 0.956497 0.060 Uiso 0.000(4) 1 calc R U P I -18
C32E C -0.0091(9) 0.9304(6) 0.8612(12) 0.050 Uiso 0.0000(7) 1 d D U P I -18
H32A H 0.006675 0.903663 0.915451 0.060 Uiso 0.000(4) 1 calc R U P I -18
H32B H 0.023022 0.946268 0.818955 0.060 Uiso 0.000(4) 1 calc R U P I -18
C33E C -0.0500(9) 0.8985(8) 0.7861(13) 0.050 Uiso 0.0000(7) 1 d D U P I -18
H33A H -0.073246 0.871189 0.828350 0.060 Uiso 0.000(4) 1 calc R U P I -18
H33B H -0.076145 0.925946 0.750872 0.060 Uiso 0.000(4) 1 calc R U P I -18
C34E C -0.0158(15) 0.8663(10) 0.7003(14) 0.050 Uiso 0.0000(7) 1 d D U P I -18
H34A H -0.012731 0.889899 0.635184 0.075 Uiso 0.000(4) 1 calc R U P I -18
H34B H -0.035276 0.830518 0.682608 0.075 Uiso 0.000(4) 1 calc R U P I -18
H34C H 0.022440 0.858007 0.728011 0.075 Uiso 0.000(4) 1 calc R U P I -18
C31F C 0.0392(6) 1.0412(6) 0.9353(10) 0.050 Uiso 0.0000(7) 1 d D U P I -18
H31C H 0.069740 1.016412 0.906221 0.060 Uiso 0.000(4) 1 calc R U P I -18
H31D H 0.056825 1.069639 0.984051 0.060 Uiso 0.000(4) 1 calc R U P I -18
C32F C 0.0083(10) 1.0715(8) 0.8428(13) 0.050 Uiso 0.0000(7) 1 d D U P I -18
H32C H -0.007890 1.042935 0.792530 0.060 Uiso 0.000(4) 1 calc R U P I -18
H32D H -0.023507 1.094709 0.871886 0.060 Uiso 0.000(4) 1 calc R U P I -18
C33F C 0.0502(12) 1.1100(9) 0.7825(17) 0.050 Uiso 0.0000(7) 1 d D U P I -18
H33C H 0.045387 1.149527 0.806691 0.075 Uiso 0.000(4) 1 calc R U P I -18
H33D H 0.042873 1.107651 0.704788 0.075 Uiso 0.000(4) 1 calc R U P I -18
H33E H 0.089364 1.097516 0.797421 0.075 Uiso 0.000(4) 1 calc R U P I -18
C31G C 0.0274(6) 0.9634(5) 1.0588(10) 0.050 Uiso 0.0000(7) 1 d D U P I -18
H31E H 0.051678 0.939838 1.010973 0.060 Uiso 0.000(4) 1 calc R U P I -18
H31F H -0.000607 0.937921 1.094488 0.060 Uiso 0.000(4) 1 calc R U P I -18
C32G C 0.0643(7) 0.9929(9) 1.1439(11) 0.050 Uiso 0.0000(7) 1 d D U P I -18
H32E H 0.039580 1.012621 1.196894 0.060 Uiso 0.000(4) 1 calc R U P I -18
H32F H 0.088970 1.021734 1.108940 0.060 Uiso 0.000(4) 1 calc R U P I -18
C33G C 0.1012(8) 0.9485(9) 1.2016(13) 0.050 Uiso 0.0000(7) 1 d D U P I -18
H33F H 0.076771 0.917489 1.230060 0.060 Uiso 0.000(4) 1 calc R U P I -18
H33G H 0.128704 0.931619 1.150079 0.060 Uiso 0.000(4) 1 calc R U P I -18
C34G C 0.1335(10) 0.9769(17) 1.2945(14) 0.050 Uiso 0.0000(7) 1 d D U P I -18
H34D H 0.149627 0.947535 1.341696 0.075 Uiso 0.000(4) 1 calc R U P I -18
H34E H 0.107128 1.000901 1.336026 0.075 Uiso 0.000(4) 1 calc R U P I -18
H34F H 0.164279 1.000625 1.265343 0.075 Uiso 0.000(4) 1 calc R U P I -18
C31H C -0.0357(6) 1.0439(6) 1.0665(9) 0.050 Uiso 0.0000(7) 1 d D U P I -18
H31G H -0.062979 1.066732 1.023399 0.060 Uiso 0.000(4) 1 calc R U P I -18
H31H H -0.009699 1.070584 1.104325 0.060 Uiso 0.000(4) 1 calc R U P I -18
C32H C -0.0681(7) 1.0079(9) 1.1490(11) 0.050 Uiso 0.0000(7) 1 d D U P I -18
H32G H -0.040712 0.987649 1.196200 0.060 Uiso 0.000(4) 1 calc R U P I -18
H32H H -0.091650 0.979099 1.111225 0.060 Uiso 0.000(4) 1 calc R U P I -18
C33H C -0.1064(8) 1.0467(10) 1.2171(13) 0.050 Uiso 0.0000(7) 1 d D U P I -18
H33H H -0.082876 1.075911 1.254033 0.060 Uiso 0.000(4) 1 calc R U P I -18
H33I H -0.134094 1.066636 1.169969 0.060 Uiso 0.000(4) 1 calc R U P I -18
C34H C -0.1383(10) 1.0110(14) 1.3008(15) 0.050 Uiso 0.0000(7) 1 d D U P I -18
H34G H -0.112004 0.999812 1.358544 0.075 Uiso 0.000(4) 1 calc R U P I -18
H34H H -0.153777 0.976697 1.266203 0.075 Uiso 0.000(4) 1 calc R U P I -18
H34I H -0.169653 1.033476 1.331368 0.075 Uiso 0.000(4) 1 calc R U P I -18
N33 N 0.0013(5) 0.9998(5) 0.9964(8) 0.050 Uiso 0.0186(6) 1 d D U P J -19
C31I C -0.0374(6) 0.9642(5) 0.9332(10) 0.050 Uiso 0.0186(6) 1 d D U P J -19
H31I H -0.064632 0.988744 0.893574 0.060 Uiso 0.099(3) 1 calc R U P J -19
H31J H -0.059539 0.939214 0.982193 0.060 Uiso 0.099(3) 1 calc R U P J -19
C32I C -0.0043(9) 0.9274(6) 0.8530(11) 0.050 Uiso 0.0186(6) 1 d D U P J -19
H32I H 0.023660 0.903400 0.891901 0.060 Uiso 0.099(3) 1 calc R U P J -19
H32J H 0.016772 0.952157 0.801902 0.060 Uiso 0.099(3) 1 calc R U P J -19
C33I C -0.0465(9) 0.8894(8) 0.7909(13) 0.050 Uiso 0.0186(6) 1 d D U P J -19
H33J H -0.063544 0.861115 0.840566 0.060 Uiso 0.099(3) 1 calc R U P J -19
H33K H -0.077618 0.913148 0.760840 0.060 Uiso 0.099(3) 1 calc R U P J -19
C34I C -0.0156(15) 0.8587(10) 0.6995(14) 0.050 Uiso 0.0186(6) 1 d D U P J -19
H34J H 0.003004 0.886772 0.652640 0.075 Uiso 0.099(3) 1 calc R U P J -19
H34K H -0.043113 0.836473 0.657403 0.075 Uiso 0.099(3) 1 calc R U P J -19
H34L H 0.013305 0.833017 0.729869 0.075 Uiso 0.099(3) 1 calc R U P J -19
C31J C 0.0390(6) 1.0323(5) 0.9253(10) 0.050 Uiso 0.0186(6) 1 d D U P J -19
H31K H 0.060726 1.005758 0.878802 0.060 Uiso 0.099(3) 1 calc R U P J -19
H31L H 0.066618 1.054228 0.969341 0.060 Uiso 0.099(3) 1 calc R U P J -19
C32J C 0.0047(9) 1.0733(6) 0.8549(11) 0.050 Uiso 0.0186(6) 1 d D U P J -19
H32K H -0.021476 1.096100 0.900368 0.060 Uiso 0.099(3) 1 calc R U P J -19
H32L H -0.018431 1.051482 0.802293 0.060 Uiso 0.099(3) 1 calc R U P J -19
C33J C 0.0461(10) 1.1131(7) 0.7948(13) 0.050 Uiso 0.0186(6) 1 d D U P J -19
H33L H 0.059550 1.143435 0.844127 0.060 Uiso 0.099(3) 1 calc R U P J -19
H33M H 0.079722 1.091100 0.769970 0.060 Uiso 0.099(3) 1 calc R U P J -19
C34J C 0.0161(16) 1.1398(10) 0.6980(13) 0.050 Uiso 0.0186(6) 1 d D U P J -19
H34M H 0.044074 1.159954 0.653271 0.075 Uiso 0.099(3) 1 calc R U P J -19
H34N H -0.012871 1.166873 0.723334 0.075 Uiso 0.099(3) 1 calc R U P J -19
H34O H -0.002299 1.109838 0.655187 0.075 Uiso 0.099(3) 1 calc R U P J -19
C31K C 0.0363(5) 0.9631(6) 1.0671(10) 0.050 Uiso 0.0186(6) 1 d D U P J -19
H31M H 0.061240 0.938430 1.022418 0.060 Uiso 0.099(3) 1 calc R U P J -19
H31N H 0.011207 0.938118 1.110690 0.060 Uiso 0.099(3) 1 calc R U P J -19
C32K C 0.0728(7) 0.9997(9) 1.1414(14) 0.050 Uiso 0.0186(6) 1 d D U P J -19
H32M H 0.047832 1.022189 1.189924 0.060 Uiso 0.099(3) 1 calc R U P J -19
H32N H 0.095749 1.026702 1.097953 0.060 Uiso 0.099(3) 1 calc R U P J -19
C33K C 0.1125(8) 0.9618(13) 1.2088(17) 0.050 Uiso 0.0186(6) 1 d D U P J -19
H33N H 0.149050 0.957469 1.171312 0.075 Uiso 0.099(3) 1 calc R U P J -19
H33O H 0.094898 0.924268 1.218722 0.075 Uiso 0.099(3) 1 calc R U P J -19
H33P H 0.118892 0.979574 1.279379 0.075 Uiso 0.099(3) 1 calc R U P J -19
C31L C -0.0320(5) 1.0391(6) 1.0643(10) 0.050 Uiso 0.0186(6) 1 d D U P J -19
H31O H -0.055156 1.064486 1.017907 0.060 Uiso 0.099(3) 1 calc R U P J -19
H31P H -0.005739 1.063113 1.107334 0.060 Uiso 0.099(3) 1 calc R U P J -19
C32L C -0.0711(6) 1.0056(9) 1.1398(11) 0.050 Uiso 0.0186(6) 1 d D U P J -19
H32O H -0.047965 0.981689 1.189093 0.060 Uiso 0.099(3) 1 calc R U P J -19
H32P H -0.096161 0.980069 1.097182 0.060 Uiso 0.099(3) 1 calc R U P J -19
C33L C -0.1076(8) 1.0475(10) 1.2056(13) 0.050 Uiso 0.0186(6) 1 d D U P J -19
H33Q H -0.083270 1.078730 1.233273 0.060 Uiso 0.099(3) 1 calc R U P J -19
H33R H -0.137329 1.064383 1.158727 0.060 Uiso 0.099(3) 1 calc R U P J -19
C34L C -0.1357(10) 1.0164(15) 1.2999(13) 0.050 Uiso 0.0186(6) 1 d D U P J -19
H34P H -0.162727 0.988074 1.272122 0.075 Uiso 0.099(3) 1 calc R U P J -19
H34Q H -0.156097 1.044033 1.345070 0.075 Uiso 0.099(3) 1 calc R U P J -19
H34R H -0.106382 0.997232 1.342998 0.075 Uiso 0.099(3) 1 calc R U P J -19
ON3 O 0.000000 1.000000 1.000000 0.0350(10) Uiso 0.696(9) 4 d S . . K 13
 
 
_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
Cl4 O7 2.540(7) 3_567 ?
Cl4 O0H 2.767(7) . ?
Cl4 O0Y 2.883(8) . ?
Cl4 O0O 2.887(7) . ?
Cl4 H4A 1.50(7) . ?
Cl4 H4B 1.25(7) . ?
O6 O0O 2.718(3) . ?
O6 O0Y 2.731(3) . ?
O6 O0H 2.788(3) . ?
O6 O7 2.872(3) 3_567 ?
O6 H4A 1.38(7) . ?
O6 H4B 1.05(7) . ?
Cl5 O10 2.568(6) 4_656 ?
Cl5 O0N 2.659(5) . ?
Cl5 O0C 2.762(6) 4_656 ?
Cl5 O11 2.767(10) 1_556 ?
Cl5 O0V 2.859(5) 1_556 ?
O06 Cl03 2.649(3) . ?
O06 O11 2.752(9) 1_556 ?
O06 O10 2.811(4) 4_656 ?
O06 O0N 2.877(3) . ?
O06 O0V 2.909(3) 1_556 ?
O06 O0C 3.027(5) 4_656 ?
O06 O3 3.105(5) . ?
Cl9 O1 2.547(7) 2_674 ?
Cl9 O0Y 2.916(6) . ?
Cl9 O0S 2.943(10) . ?
Cl9 O0N 2.965(10) 3_566 ?
O0X O0Y 2.709(2) . ?
O0X O0N 2.709(3) 3_566 ?
O0X O0S 2.749(3) . ?
O0X Cl01 2.936(2) 2_674 ?
O0X O1 2.965(3) 2_674 ?
Cl14 O0K 2.632(17) 4_657 ?
Cl14 O0L 2.659(17) . ?
Cl14 O0N 2.901(17) . ?
O0Q O0N 2.721(3) . ?
O0Q O4 2.757(3) . ?
O0Q O0L 2.811(3) . ?
O0Q O0K 2.840(3) 4_657 ?
Cl05 O12 2.418(17) 2_676 ?
Cl05 O13 2.786(3) 2_676 ?
Cl05 O1 2.799(3) . ?
Cl05 O0L 2.972(4) . ?
Cl05 O0R 2.982(4) 1_556 ?
O2 O12 2.383(17) 2_676 ?
O2 O0R 2.764(4) 1_556 ?
O2 O0L 2.790(4) . ?
O2 O13 2.793(4) 2_676 ?
O2 Cl01 2.932(3) . ?
O2 O5 2.960(4) 2_676 ?
O2 O1 3.120(3) . ?
Cl01 H4 1.71(8) 4_667 ?
O1 O0W 2.822(4) 1_556 ?
O1 O4 2.883(4) 4_667 ?
O0R O0A 2.748(2) . ?
O0R O0J 2.793(3) . ?
O0R O0P 2.800(2) 4_656 ?
Cl11 O01L 0.736(11) . ?
Cl11 O17 2.700(15) 3_566 ?
Cl11 O0Y 2.866(11) . ?
Cl11 O0V 2.876(15) 3_565 ?
O01L O0V 2.864(8) 3_565 ?
O01L O0Y 2.871(4) . ?
O01L O17 2.886(8) 3_566 ?
O01L O11 3.273(12) 3_565 ?
Cl03 O3 0.528(5) . ?
Cl03 O7 2.761(3) . ?
Cl03 O04 2.9353(18) 4_656 ?
Cl03 O0K 2.9485(18) 4_657 ?
O3 O04 2.695(4) 4_656 ?
O3 O0K 2.733(4) 4_657 ?
O3 O7 2.825(5) . ?
O11 O0D 2.794(9) . ?
O11 O0U 2.817(9) . ?
O0V O0U 2.701(3) . ?
O0V O0D 2.715(3) . ?
O10 O0D 2.726(4) . ?
O10 O0G 2.806(4) 3_565 ?
O10 O0Y 2.811(4) . ?
O10 H10 1.03(7) . ?
O0C O0Y 2.628(5) . ?
O0C O0G 2.746(4) 3_565 ?
O0C O0D 2.788(4) . ?
O0C H10 1.07(7) . ?
O5 O12 0.580(17) . ?
O5 O0B 2.688(6) . ?
O5 O0F 2.739(6) . ?
O13 O0B 2.753(5) . ?
O13 O0F 2.810(5) . ?
O12 O0B 2.96(3) . ?
O12 O0F 2.96(3) . ?
O02 O0H 2.7836(17) . ?
O02 O0H 2.7836(17) 2_665 ?
O02 O0H 2.7836(17) 4_656 ?
O02 O0H 2.7836(17) 3_566 ?
O04 O0D 2.787(3) . ?
O04 O0O 2.796(3) 1_554 ?
O04 O08 2.8038(17) 2_674 ?
O04 H04B 0.38(6) . ?
O04 H08A 1.04(5) 2_674 ?
O7 O0S 2.812(3) 4_657 ?
O7 O17 2.834(3) 1_556 ?
O07 O0T 2.733(2) . ?
O07 O0M 2.745(2) . ?
O07 O0U 2.755(2) 1_556 ?
O07 O0N 2.760(2) . ?
O07 H07A 0.75(7) . ?
O08 O0U 2.755(3) 2_676 ?
O08 O0E 2.7618(17) . ?
O08 O09 2.798(3) 2_675 ?
O08 H08B 0.75(5) . ?
O08 H0UB 0.78(7) 2_676 ?
O09 O17 2.733(3) . ?
O09 O0F 2.759(2) . ?
O09 O0T 2.756(2) . ?
O09 H09A 1.09(7) . ?
O09 H09B 0.47(7) . ?
O0A O0T 2.733(2) . ?
O0A O0F 2.747(2) 2_675 ?
O0A O0E 2.778(3) . ?
O0A H0A 0.82(7) . ?
O0B O0U 2.758(2) . ?
O0B O0B 2.768(3) 2_675 ?
O0B O0M 2.783(2) 2_674 ?
O0B H0BA 0.88(6) . ?
O0B H0BB 0.67(7) . ?
O0D O0G 2.769(2) . ?
O0D H04A 1.01(7) . ?
O0D H11 0.65(3) . ?
O0E O0M 2.771(3) . ?
O0E O0I 2.7813(17) . ?
O0E H0EB 0.61(6) . ?
O0F O0F 2.750(3) 2_675 ?
O0F H5 0.44(7) . ?
O0G O0Z 2.7983(16) . ?
O0G O0H 2.827(2) 4_655 ?
O0G H0D 0.71(6) . ?
O0H O0O 2.799(2) 3_566 ?
O0H H0HA 0.74(7) . ?
O0H H0HB 1.25(7) . ?
O0I O0J 2.757(3) . ?
O0I O14 2.799(3) . ?
O0I O0K 2.8163(18) 2_675 ?
O0I H0IA 1.04(7) . ?
O0I H0IB 0.67(5) . ?
O0J O0W 2.765(3) . ?
O0J O8 2.813(4) . ?
O0K O0P 2.774(3) . ?
O0K H0KA 0.90(6) . ?
O0K H0KB 0.90(6) . ?
O0L O0M 2.749(2) . ?
O0L O14 2.766(3) . ?
O0L H2 1.05(7) . ?
O0M H0EA 0.99(6) . ?
O0M H07B 0.89(7) . ?
O0N H0N 1.04(7) . ?
O0N H07C 0.81(7) . ?
O0O O17 2.724(3) . ?
O0P O0W 2.774(3) 2_675 ?
O0P O0S 2.776(3) . ?
O0P H0PA 1.05(8) . ?
O0S O0T 2.744(2) 3_566 ?
O0S H0PB 0.73(7) . ?
O0T H0T 1.04(7) . ?
O0T H09C 0.76(7) . ?
O0T H07D 0.85(6) . ?
O0U H0UA 0.92(7) . ?
O0U H0BC 1.06(7) . ?
O0W O8 2.809(4) 4_666 ?
O0Y H4A 1.39(7) . ?
O0Y H0X 0.97(6) . ?
O4 O01P 2.683(4) . ?
O4 O14 2.752(3) 3_467 ?
O4 O16 2.858(4) . ?
O4 H4 1.36(7) . ?
O14 O01P 2.690(4) . ?
O14 O16 2.873(4) . ?
O17 H09D 1.14(9) . ?
O8 O01P 2.805(5) . ?
N1 C1D 1.479(11) . ?
N1 C1A 1.480(11) . ?
N1 C1C 1.488(12) . ?
N1 C1B 1.488(12) . ?
C1A C2A 1.514(14) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.528(15) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C1B C2B 1.509(13) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B C3B 1.548(14) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.438(15) . ?
C3B H3B 0.34(7) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B H3B 1.10(7) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C1C C2C 1.514(13) . ?
C1C H1C 0.9900 . ?
C1C H13 0.9900 . ?
C2C C3C 1.544(15) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C C4C 1.557(17) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C4C H4CA 0.9800 . ?
C4C H4CB 0.9800 . ?
C4C H4CC 0.9800 . ?
C1D C2D 1.497(14) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C2D C3D 1.537(14) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C3D C4D 1.519(16) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C4D H4DA 0.9800 . ?
C4D H4DB 0.9800 . ?
C4D H4DC 0.9800 . ?
N13 C1D3 1.481(7) . ?
N13 C1C3 1.496(9) . ?
N13 C1A3 1.506(7) . ?
N13 C1B3 1.512(8) . ?
C1A3 C2A3 1.526(8) . ?
C1A3 H11A 0.9900 . ?
C1A3 H1A3 0.9900 . ?
C2A3 C3A3 1.543(9) . ?
C2A3 H2AC 0.9900 . ?
C2A3 H2AD 0.9900 . ?
C3A3 C4A3 1.564(10) . ?
C3A3 H3AD 0.9900 . ?
C3A3 H3AE 0.9900 . ?
C4A3 H4AA 0.9800 . ?
C4A3 H4AB 0.9800 . ?
C4A3 H4AC 0.9800 . ?
C1B3 C2B3 1.513(8) . ?
C1B3 H1B3 0.9900 . ?
C1B3 H0Y 0.9900 . ?
C2B3 C3B3 1.515(9) . ?
C2B3 H2BC 0.9900 . ?
C2B3 H2BD 0.9900 . ?
C3B3 C4B3 1.479(9) . ?
C3B3 H3B 0.68(7) . ?
C3B3 H3BC 0.9900 . ?
C3B3 H3BD 0.9900 . ?
C4B3 H3B 0.83(7) . ?
C4B3 H4BD 0.9800 . ?
C4B3 H4BE 0.9800 . ?
C4B3 H4BF 0.9800 . ?
C1C3 C2C3 1.481(10) . ?
C1C3 H1CA 0.9900 . ?
C1C3 H1CB 0.9900 . ?
C2C3 C3C3 1.330(11) . ?
C3C3 H3CC 0.9800 . ?
C3C3 H3CD 0.9800 . ?
C3C3 H3CE 0.9800 . ?
C1D3 C2D3 1.484(9) . ?
C1D3 H17 0.9900 . ?
C1D3 H1D3 0.9900 . ?
C2D3 C3D3 1.561(9) . ?
C2D3 H2DC 0.9900 . ?
C2D3 H2DD 0.9900 . ?
C3D3 C4D3 1.510(10) . ?
C3D3 H3DC 0.9900 . ?
C3D3 H3DD 0.9900 . ?
C4D3 H4DD 0.9800 . ?
C4D3 H4DE 0.9800 . ?
C4D3 H4DF 0.9800 . ?
N14 C1D4 1.506(6) . ?
N14 C1C4 1.509(7) . ?
N14 C1B4 1.512(7) . ?
N14 C1A4 1.514(6) . ?
C1A4 C2A4 1.521(7) . ?
C1A4 H1AC 0.9900 . ?
C1A4 H1AD 0.9900 . ?
C2A4 C3A4 1.532(7) . ?
C2A4 H2AE 0.9900 . ?
C2A4 H2AF 0.9900 . ?
C3A4 C4A4 1.510(8) . ?
C3A4 H3AF 0.9900 . ?
C3A4 H3AG 0.9900 . ?
C4A4 H4AD 0.9800 . ?
C4A4 H4AE 0.9800 . ?
C4A4 H4AF 0.9800 . ?
C1B4 C2B4 1.535(7) . ?
C1B4 H13A 0.9900 . ?
C1B4 H1B4 0.9900 . ?
C2B4 C3B4 1.555(7) . ?
C2B4 H2BE 0.9900 . ?
C2B4 H2BF 0.9900 . ?
C3B4 C4B4 1.505(7) . ?
C3B4 H3B 0.55(7) . ?
C3B4 H3BE 0.9900 . ?
C3B4 H3BF 0.9900 . ?
C4B4 H3B 0.96(7) . ?
C4B4 H4BG 0.9800 . ?
C4B4 H4BH 0.9800 . ?
C4B4 H4BI 0.9800 . ?
C1C4 C2C4 1.492(7) . ?
C1C4 H1CC 0.9900 . ?
C1C4 H1CD 0.9900 . ?
C2C4 C3C4 1.355(7) . ?
C2C4 H2C4 0.9500 . ?
C3C4 C4C4 1.419(9) . ?
C3C4 H3C4 0.9500 . ?
C4C4 H4CD 0.9800 . ?
C4C4 H4CE 0.9800 . ?
C4C4 H4CF 0.9800 . ?
C1D4 C2D4 1.494(8) . ?
C1D4 H11B 0.9900 . ?
C1D4 H1D4 0.9900 . ?
C2D4 C3D4 1.564(8) . ?
C2D4 H2DE 0.9900 . ?
C2D4 H2DF 0.9900 . ?
C3D4 H3DE 0.9800 . ?
C3D4 H3DF 0.9800 . ?
C3D4 H3DG 0.9800 . ?
N22 C21F 1.435(14) . ?
N22 C21E 1.437(14) . ?
N22 C21G 1.498(14) . ?
N22 C21H 1.505(14) . ?
C21E C22E 1.501(18) . ?
C21E H21E 0.9500 . ?
C22E C23E 1.512(16) . ?
C22E H22A 0.9900 . ?
C22E H22B 0.9900 . ?
C23E C24E 1.51(2) . ?
C23E H23A 0.9900 . ?
C23E H23B 0.9900 . ?
C24E H24A 0.9800 . ?
C24E H24B 0.9800 . ?
C24E H24C 0.9800 . ?
C21F C22F 1.508(18) . ?
C21F H21A 0.9900 . ?
C21F H21B 0.9900 . ?
C22F C23F 1.54(2) . ?
C22F H22C 0.9900 . ?
C22F H22D 0.9900 . ?
C23F H23C 0.9800 . ?
C23F H23D 0.9800 . ?
C23F H23E 0.9800 . ?
C21G C22G 1.531(19) . ?
C21G H21C 0.9900 . ?
C21G H21D 0.9900 . ?
C22G C23G 1.516(17) . ?
C22G H22E 0.9900 . ?
C22G H22F 0.9900 . ?
C23G C24G 1.53(2) . ?
C23G H23F 0.9900 . ?
C23G H23G 0.9900 . ?
C24G H24D 0.9800 . ?
C24G H24E 0.9800 . ?
C24G H24F 0.9800 . ?
C21H C22H 1.537(18) . ?
C21H H21F 0.9900 . ?
C21H H21G 0.9900 . ?
C22H C23H 1.520(19) . ?
C22H H22G 0.9900 . ?
C22H H22H 0.9900 . ?
C23H C24H 1.53(2) . ?
C23H H23H 0.9900 . ?
C23H H23I 0.9900 . ?
C24H H24G 0.9800 . ?
C24H H24H 0.9800 . ?
C24H H24I 0.9800 . ?
N23 C21J 1.399(14) . ?
N23 C21I 1.439(14) . ?
N23 C21K 1.522(14) . ?
N23 C21L 1.533(14) . ?
C21I C22I 1.434(16) . ?
C21I H21H 0.9900 . ?
C21I H21I 0.9900 . ?
C22I C23I 1.522(19) . ?
C22I H22I 0.9900 . ?
C22I H22J 0.9900 . ?
C23I C24I 1.525(18) . ?
C23I H23J 0.9900 . ?
C23I H23K 0.9900 . ?
C24I H24J 0.9800 . ?
C24I H24K 0.9800 . ?
C24I H24L 0.9800 . ?
C21J C22J 1.499(18) . ?
C21J H21J 0.9500 . ?
C22J C23J 1.556(18) . ?
C22J H22K 0.9900 . ?
C22J H22L 0.9900 . ?
C23J C24J 1.503(18) . ?
C23J H23L 0.9900 . ?
C23J H23M 0.9900 . ?
C24J H24M 0.9800 . ?
C24J H24N 0.9800 . ?
C24J H24O 0.9800 . ?
C21K C22K 1.527(18) . ?
C21K H21K 0.9900 . ?
C21K H21L 0.9900 . ?
C22K C23K 1.536(19) . ?
C22K H22M 0.9900 . ?
C22K H22N 0.9900 . ?
C23K H23N 0.9800 . ?
C23K H23O 0.9800 . ?
C23K H23P 0.9800 . ?
C21L C22L 1.477(18) . ?
C21L H21M 0.9900 . ?
C21L H21N 0.9900 . ?
C22L C23L 1.514(17) . ?
C22L H22O 0.9900 . ?
C22L H22P 0.9900 . ?
C23L C24L 1.529(17) . ?
C23L H23Q 0.9900 . ?
C23L H23R 0.9900 . ?
C24L H24P 0.9800 . ?
C24L H24Q 0.9800 . ?
C24L H24R 0.9800 . ?
C31 C32 1.289(19) . ?
C31 H31 0.9500 . ?
C32 C33 1.855(18) . ?
C32 H32 0.9500 . ?
C33 C34 0.840(18) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
N32 C31G 1.464(14) . ?
N32 C31E 1.468(14) . ?
N32 C31H 1.465(14) . ?
N32 C31F 1.473(15) . ?
C31E C32E 1.529(18) . ?
C31E H31A 0.9900 . ?
C31E H31B 0.9900 . ?
C32E C33E 1.53(2) . ?
C32E H32A 0.9900 . ?
C32E H32B 0.9900 . ?
C33E C34E 1.53(2) . ?
C33E H33A 0.9900 . ?
C33E H33B 0.9900 . ?
C34E H34A 1.0836 . ?
C34E H34B 1.0838 . ?
C34E H34C 1.0838 . ?
C31F C32F 1.531(18) . ?
C31F H31C 0.9900 . ?
C31F H31D 0.9900 . ?
C32F C33F 1.53(2) . ?
C32F H32C 0.9900 . ?
C32F H32D 0.9900 . ?
C33F H33C 1.1142 . ?
C33F H33D 1.1144 . ?
C33F H33E 1.1143 . ?
C31G C32G 1.529(17) . ?
C31G H31E 0.9900 . ?
C31G H31F 0.9900 . ?
C32G C33G 1.53(2) . ?
C32G H32E 0.9900 . ?
C32G H32F 0.9900 . ?
C33G C34G 1.53(2) . ?
C33G H33F 0.9900 . ?
C33G H33G 0.9900 . ?
C34G H34D 1.0198 . ?
C34G H34E 1.0198 . ?
C34G H34F 1.0198 . ?
C31H C32H 1.527(18) . ?
C31H H31G 0.9900 . ?
C31H H31H 0.9900 . ?
C32H C33H 1.53(2) . ?
C32H H32G 0.9900 . ?
C32H H32H 0.9900 . ?
C33H C34H 1.53(2) . ?
C33H H33H 0.9900 . ?
C33H H33I 0.9900 . ?
C34H H34G 0.9917 . ?
C34H H34H 0.9917 . ?
C34H H34I 0.9917 . ?
N33 C31I 1.460(14) . ?
N33 C31J 1.463(14) . ?
N33 C31L 1.470(14) . ?
N33 C31K 1.477(14) . ?
C31I C32I 1.526(18) . ?
C31I H31I 0.9900 . ?
C31I H31J 0.9900 . ?
C32I C33I 1.54(2) . ?
C32I H32I 0.9900 . ?
C32I H32J 0.9900 . ?
C33I C34I 1.52(2) . ?
C33I H33J 0.9900 . ?
C33I H33K 0.9900 . ?
C34I H34J 0.9800 . ?
C34I H34K 0.9800 . ?
C34I H34L 0.9800 . ?
C31J C32J 1.526(18) . ?
C31J H31K 0.9900 . ?
C31J H31L 0.9900 . ?
C32J C33J 1.54(2) . ?
C32J H32K 0.9900 . ?
C32J H32L 0.9900 . ?
C33J C34J 1.53(2) . ?
C33J H33L 0.9900 . ?
C33J H33M 0.9900 . ?
C34J H34M 0.9800 . ?
C34J H34N 0.9800 . ?
C34J H34O 0.9800 . ?
C31K C32K 1.522(19) . ?
C31K H31M 0.9900 . ?
C31K H31N 0.9900 . ?
C32K C33K 1.53(2) . ?
C32K H32M 0.9900 . ?
C32K H32N 0.9900 . ?
C33K H33N 0.9800 . ?
C33K H33O 0.9800 . ?
C33K H33P 0.9800 . ?
C31L C32L 1.528(18) . ?
C31L H31O 0.9900 . ?
C31L H31P 0.9900 . ?
C32L C33L 1.54(2) . ?
C32L H32O 0.9900 . ?
C32L H32P 0.9900 . ?
C33L C34L 1.53(2) . ?
C33L H33Q 0.9900 . ?
C33L H33R 0.9900 . ?
C34L H34P 0.9800 . ?
C34L H34Q 0.9800 . ?
C34L H34R 0.9800 . ?
 
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
O7 Cl4 O0H 129.5(3) 3_567 . ?
O7 Cl4 O0Y 98.7(2) 3_567 . ?
O0H Cl4 O0Y 94.4(2) . . ?
O7 Cl4 O0O 106.5(2) 3_567 . ?
O0H Cl4 O0O 107.7(2) . . ?
O0Y Cl4 O0O 120.9(3) . . ?
O7 Cl4 H4A 97(3) 3_567 . ?
O0H Cl4 H4A 96(3) . . ?
O0Y Cl4 H4A 2(3) . . ?
O0O Cl4 H4A 121(3) . . ?
O7 Cl4 H4B 117(3) 3_567 . ?
O0H Cl4 H4B 101(3) . . ?
O0Y Cl4 H4B 114(3) . . ?
O0O Cl4 H4B 11(3) . . ?
H4A Cl4 H4B 115(4) . . ?
O0O O6 O0Y 134.18(9) . . ?
O0O O6 O0H 112.05(8) . . ?
O0Y O6 O0H 97.39(8) . . ?
O0O O6 O7 102.29(8) . 3_567 ?
O0Y O6 O7 94.65(8) . 3_567 ?
O0H O6 O7 116.02(8) . 3_567 ?
O0O O6 H4A 140(3) . . ?
O0Y O6 H4A 9(3) . . ?
O0H O6 H4A 98(3) . . ?
O7 O6 H4A 86(3) 3_567 . ?
O0O O6 H4B 6(4) . . ?
O0Y O6 H4B 138(4) . . ?
O0H O6 H4B 106(4) . . ?
O7 O6 H4B 105(4) 3_567 . ?
H4A O6 H4B 145(5) . . ?
O10 Cl5 O0N 123.6(2) 4_656 . ?
O10 Cl5 O0C 4.02(12) 4_656 4_656 ?
O0N Cl5 O0C 119.6(2) . 4_656 ?
O10 Cl5 O11 94.7(3) 4_656 1_556 ?
O0N Cl5 O11 99.2(2) . 1_556 ?
O0C Cl5 O11 95.2(3) 4_656 1_556 ?
O10 Cl5 O0V 91.40(17) 4_656 1_556 ?
O0N Cl5 O0V 94.37(16) . 1_556 ?
O0C Cl5 O0V 91.34(17) 4_656 1_556 ?
O11 Cl5 O0V 8.74(19) 1_556 1_556 ?
Cl03 O06 O11 139.9(2) . 1_556 ?
Cl03 O06 O10 113.84(11) . 4_656 ?
O11 O06 O10 89.8(2) 1_556 4_656 ?
Cl03 O06 O0N 107.06(9) . . ?
O11 O06 O0N 94.4(2) 1_556 . ?
O10 O06 O0N 108.18(11) 4_656 . ?
Cl03 O06 O0V 148.06(11) . 1_556 ?
O11 O06 O0V 8.30(19) 1_556 1_556 ?
O10 O06 O0V 85.68(10) 4_656 1_556 ?
O0N O06 O0V 88.86(9) . 1_556 ?
Cl03 O06 O0C 115.56(11) . 4_656 ?
O11 O06 O0C 89.8(2) 1_556 4_656 ?
O10 O06 O0C 3.16(11) 4_656 4_656 ?
O0N O06 O0C 105.04(11) . 4_656 ?
O0V O06 O0C 85.28(11) 1_556 4_656 ?
Cl03 O06 O3 5.30(9) . . ?
O11 O06 O3 145.1(2) 1_556 . ?
O10 O06 O3 110.64(13) 4_656 . ?
O0N O06 O3 104.83(11) . . ?
O0V O06 O3 153.35(13) 1_556 . ?
O0C O06 O3 112.14(13) 4_656 . ?
O1 Cl9 O0Y 141.9(2) 2_674 . ?
O1 Cl9 O0S 115.4(4) 2_674 . ?
O0Y Cl9 O0S 87.7(2) . . ?
O1 Cl9 O0N 115.4(4) 2_674 3_566 ?
O0Y Cl9 O0N 87.1(2) . 3_566 ?
O0S Cl9 O0N 100.38(19) . 3_566 ?
O0Y O0X O0N 96.87(10) . 3_566 ?
O0Y O0X O0S 96.14(10) . . ?
O0N O0X O0S 112.48(7) 3_566 . ?
O0Y O0X Cl01 124.40(7) . 2_674 ?
O0N O0X Cl01 112.88(11) 3_566 2_674 ?
O0S O0X Cl01 112.39(11) . 2_674 ?
O0Y O0X O1 131.07(8) . 2_674 ?
O0N O0X O1 110.50(12) 3_566 2_674 ?
O0S O0X O1 108.71(12) . 2_674 ?
Cl01 O0X O1 6.73(5) 2_674 2_674 ?
O0K Cl14 O0L 137.4(7) 4_657 . ?
O0K Cl14 O0N 110.4(6) 4_657 . ?
O0L Cl14 O0N 104.1(5) . . ?
O0N O0Q O4 103.23(8) . . ?
O0N O0Q O0L 104.86(8) . . ?
O4 O0Q O0L 108.84(8) . . ?
O0N O0Q O0K 109.58(8) . 4_657 ?
O4 O0Q O0K 107.43(8) . 4_657 ?
O0L O0Q O0K 121.45(8) . 4_657 ?
O12 Cl05 O13 6.5(4) 2_676 2_676 ?
O12 Cl05 O1 142.4(4) 2_676 . ?
O13 Cl05 O1 135.97(10) 2_676 . ?
O12 Cl05 O0L 95.4(7) 2_676 . ?
O13 Cl05 O0L 98.50(14) 2_676 . ?
O1 Cl05 O0L 105.37(13) . . ?
O12 Cl05 O0R 95.5(7) 2_676 1_556 ?
O13 Cl05 O0R 99.56(14) 2_676 1_556 ?
O1 Cl05 O0R 105.24(13) . 1_556 ?
O0L Cl05 O0R 111.29(7) . 1_556 ?
O12 O2 O0R 102.3(8) 2_676 1_556 ?
O12 O2 O0L 101.2(8) 2_676 . ?
O0R O2 O0L 124.50(10) 1_556 . ?
O12 O2 O13 5.1(4) 2_676 2_676 ?
O0R O2 O13 104.89(16) 1_556 2_676 ?
O0L O2 O13 102.80(16) . 2_676 ?
O12 O2 Cl01 121.7(4) 2_676 . ?
O0R O2 Cl01 105.55(13) 1_556 . ?
O0L O2 Cl01 103.33(13) . . ?
O13 O2 Cl01 116.64(10) 2_676 . ?
O12 O2 O5 1.3(5) 2_676 2_676 ?
O0R O2 O5 102.08(16) 1_556 2_676 ?
O0L O2 O5 100.29(16) . 2_676 ?
O13 O2 O5 6.31(9) 2_676 2_676 ?
Cl01 O2 O5 122.95(11) . 2_676 ?
O12 O2 O1 127.2(4) 2_676 . ?
O0R O2 O1 102.54(13) 1_556 . ?
O0L O2 O1 101.80(13) . . ?
O13 O2 O1 122.14(11) 2_676 . ?
Cl01 O2 O1 5.53(5) . . ?
O5 O2 O1 128.45(11) 2_676 . ?
O2 Cl01 O0X 148.15(7) . 2_676 ?
O2 Cl01 H4 104(2) . 4_667 ?
O0X Cl01 H4 98(2) 2_676 4_667 ?
Cl9 O1 Cl05 127.87(17) 2_676 . ?
Cl9 O1 O0W 101.3(3) 2_676 1_556 ?
Cl05 O1 O0W 109.64(14) . 1_556 ?
Cl9 O1 O4 99.4(3) 2_676 4_667 ?
Cl05 O1 O4 109.14(14) . 4_667 ?
O0W O1 O4 107.91(9) 1_556 4_667 ?
Cl9 O1 O0X 2.99(16) 2_676 2_676 ?
Cl05 O1 O0X 130.75(10) . 2_676 ?
O0W O1 O0X 100.20(11) 1_556 2_676 ?
O4 O1 O0X 97.16(11) 4_667 2_676 ?
Cl9 O1 O2 133.09(17) 2_676 . ?
Cl05 O1 O2 5.23(6) . . ?
O0W O1 O2 106.51(13) 1_556 . ?
O4 O1 O2 106.78(13) 4_667 . ?
O0X O1 O2 135.98(10) 2_676 . ?
O0A O0R O2 105.33(9) . 1_554 ?
O0A O0R O0J 101.45(8) . . ?
O2 O0R O0J 111.84(9) 1_554 . ?
O0A O0R O0P 111.45(8) . 4_656 ?
O2 O0R O0P 116.07(10) 1_554 4_656 ?
O0J O0R O0P 109.66(8) . 4_656 ?
O0A O0R Cl05 103.24(8) . 1_554 ?
O2 O0R Cl05 7.14(8) 1_554 1_554 ?
O0J O0R Cl05 105.97(8) . 1_554 ?
O0P O0R Cl05 122.85(9) 4_656 1_554 ?
O01L Cl11 O17 97.2(14) . 3_566 ?
O01L Cl11 O0Y 83.0(9) . . ?
O17 Cl11 O0Y 114.5(5) 3_566 . ?
O01L Cl11 O0V 81.7(13) . 3_565 ?
O17 Cl11 O0V 137.4(4) 3_566 3_565 ?
O0Y Cl11 O0V 107.7(5) . 3_565 ?
Cl11 O01L O0V 83.5(13) . 3_565 ?
Cl11 O01L O0Y 82.3(9) . . ?
O0V O01L O0Y 107.9(2) 3_565 . ?
Cl11 O01L O17 68.2(13) . 3_566 ?
O0V O01L O17 129.22(16) 3_565 3_566 ?
O0Y O01L O17 108.8(2) . 3_566 ?
Cl11 O01L O11 84.9(13) . 3_565 ?
O0V O01L O11 2.96(17) 3_565 3_565 ?
O0Y O01L O11 105.6(3) . 3_565 ?
O17 O01L O11 132.2(2) 3_566 3_565 ?
O3 Cl03 O06 147.1(6) . . ?
O3 Cl03 O7 91.5(6) . . ?
O06 Cl03 O7 120.36(8) . . ?
O3 Cl03 O04 58.3(5) . 4_656 ?
O06 Cl03 O04 103.49(9) . 4_656 ?
O7 Cl03 O04 101.92(8) . 4_656 ?
O3 Cl03 O0K 61.2(5) . 4_657 ?
O06 Cl03 O0K 110.85(10) . 4_657 ?
O7 Cl03 O0K 107.85(9) . 4_657 ?
O04 Cl03 O0K 111.92(5) 4_656 4_657 ?
Cl03 O3 O04 112.1(5) . 4_656 ?
Cl03 O3 O0K 109.1(5) . 4_657 ?
O04 O3 O0K 127.82(17) 4_656 4_657 ?
Cl03 O3 O7 77.7(5) . . ?
O04 O3 O7 106.57(16) 4_656 . ?
O0K O3 O7 112.29(16) 4_657 . ?
Cl03 O3 O06 27.6(5) . . ?
O04 O3 O06 98.08(15) 4_656 . ?
O0K O3 O06 104.18(15) 4_657 . ?
O7 O3 O06 104.57(14) . . ?
O06 O11 Cl5 9.08(11) 1_554 1_554 ?
O06 O11 O0D 122.3(3) 1_554 . ?
Cl5 O11 O0D 119.5(3) 1_554 . ?
O06 O11 O0U 121.0(3) 1_554 . ?
Cl5 O11 O0U 119.7(3) 1_554 . ?
O0D O11 O0U 113.8(3) . . ?
O06 O11 O01L 87.1(3) 1_554 4_655 ?
Cl5 O11 O01L 78.2(3) 1_554 4_655 ?
O0D O11 O01L 87.0(3) . 4_655 ?
O0U O11 O01L 78.5(2) . 4_655 ?
O0U O0V O0D 120.38(10) . . ?
O0U O0V Cl5 120.54(14) . 1_554 ?
O0D O0V Cl5 119.08(13) . 1_554 ?
O0U O0V O01L 88.08(11) . 4_655 ?
O0D O0V O01L 97.40(12) . 4_655 ?
Cl5 O0V O01L 83.97(15) 1_554 4_655 ?
O0U O0V Cl11 97.1(2) . 4_655 ?
O0D O0V Cl11 82.8(2) . 4_655 ?
Cl5 O0V Cl11 89.5(3) 1_554 4_655 ?
O01L O0V Cl11 14.7(2) 4_655 4_655 ?
O0U O0V O06 119.48(10) . 1_554 ?
O0D O0V O06 119.51(10) . 1_554 ?
Cl5 O0V O06 8.63(11) 1_554 1_554 ?
O01L O0V O06 92.47(13) 4_655 1_554 ?
Cl11 O0V O06 98.1(2) 4_655 1_554 ?
Cl5 O10 O0D 110.17(16) 3_566 . ?
Cl5 O10 O0G 121.03(17) 3_566 3_565 ?
O0D O10 O0G 111.87(12) . 3_565 ?
Cl5 O10 O06 7.75(12) 3_566 3_566 ?
O0D O10 O06 104.96(12) . 3_566 ?
O0G O10 O06 119.96(13) 3_565 3_566 ?
Cl5 O10 O0Y 88.83(15) 3_566 . ?
O0D O10 O0Y 129.69(13) . . ?
O0G O10 O0Y 94.50(11) 3_565 . ?
O06 O10 O0Y 96.58(12) 3_566 . ?
Cl5 O10 H10 105(4) 3_566 . ?
O0D O10 H10 116(4) . . ?
O0G O10 H10 17(4) 3_565 . ?
O06 O10 H10 104(4) 3_566 . ?
O0Y O10 H10 102(4) . . ?
O0Y O0C O0G 100.24(14) . 3_565 ?
O0Y O0C Cl5 88.67(16) . 3_566 ?
O0G O0C Cl5 116.35(18) 3_565 3_566 ?
O0Y O0C O0D 135.43(16) . . ?
O0G O0C O0D 111.84(15) 3_565 . ?
Cl5 O0C O0D 102.95(17) 3_566 . ?
O0Y O0C O06 95.56(14) . 3_566 ?
O0G O0C O06 114.72(15) 3_565 3_566 ?
Cl5 O0C O06 6.89(11) 3_566 3_566 ?
O0D O0C O06 98.02(13) . 3_566 ?
O0Y O0C H10 112(4) . . ?
O0G O0C H10 26(4) 3_565 . ?
Cl5 O0C H10 93(4) 3_566 . ?
O0D O0C H10 110(4) . . ?
O06 O0C H10 90(4) 3_566 . ?
O12 O5 O0B 112(3) . . ?
O12 O5 O0F 107(3) . . ?
O0B O5 O0F 140.06(14) . . ?
O12 O5 O2 5(2) . 2_674 ?
O0B O5 O2 110.9(2) . 2_674 ?
O0F O5 O2 108.5(2) . 2_674 ?
O0B O13 Cl05 114.35(19) . 2_674 ?
O0B O13 O2 114.08(19) . 2_674 ?
Cl05 O13 O2 8.61(6) 2_674 2_674 ?
O0B O13 O0F 132.94(11) . . ?
Cl05 O13 O0F 112.43(18) 2_674 . ?
O2 O13 O0F 111.36(19) 2_674 . ?
O5 O12 O2 173(2) . 2_674 ?
O5 O12 Cl05 176(3) . 2_674 ?
O2 O12 Cl05 9.98(10) 2_674 2_674 ?
O5 O12 O0B 57(3) . . ?
O2 O12 O0B 120.9(12) 2_674 . ?
Cl05 O12 O0B 119.7(11) 2_674 . ?
O5 O12 O0F 63(3) . . ?
O2 O12 O0F 119.8(12) 2_674 . ?
Cl05 O12 O0F 119.5(11) 2_674 . ?
O0B O12 O0F 119.2(6) . . ?
O0H O02 O0H 106.02(7) . 2_665 ?
O0H O02 O0H 111.22(4) . 4_656 ?
O0H O02 O0H 111.22(4) 2_665 4_656 ?
O0H O02 O0H 111.22(4) . 3_566 ?
O0H O02 O0H 111.22(4) 2_665 3_566 ?
O0H O02 O0H 106.02(7) 4_656 3_566 ?
O3 O04 O0D 115.95(12) 3_566 . ?
O3 O04 O0O 107.68(12) 3_566 1_554 ?
O0D O04 O0O 97.78(6) . 1_554 ?
O3 O04 O08 118.23(10) 3_566 2_674 ?
O0D O04 O08 107.33(8) . 2_674 ?
O0O O04 O08 107.65(8) 1_554 2_674 ?
O3 O04 Cl03 9.58(10) 3_566 3_566 ?
O0D O04 Cl03 106.96(8) . 3_566 ?
O0O O04 Cl03 106.97(8) 1_554 3_566 ?
O08 O04 Cl03 126.45(6) 2_674 3_566 ?
O3 O04 H04B 118(9) 3_566 . ?
O0D O04 H04B 74(10) . . ?
O0O O04 H04B 23(10) 1_554 . ?
O08 O04 H04B 115(9) 2_674 . ?
Cl03 O04 H04B 113(9) 3_566 . ?
O3 O04 H08A 119(3) 3_566 2_674 ?
O0D O04 H08A 109(5) . 2_674 ?
O0O O04 H08A 105(5) 1_554 2_674 ?
O08 O04 H08A 2(5) 2_674 2_674 ?
Cl03 O04 H08A 127(3) 3_566 2_674 ?
H04B O04 H08A 113(10) . 2_674 ?
Cl4 O7 Cl03 116.58(18) 4_657 . ?
Cl4 O7 O0S 112.46(18) 4_657 4_657 ?
Cl03 O7 O0S 107.49(8) . 4_657 ?
Cl4 O7 O3 111.85(19) 4_657 . ?
Cl03 O7 O3 10.76(9) . . ?
O0S O7 O3 102.07(11) 4_657 . ?
Cl4 O7 O17 83.98(18) 4_657 1_556 ?
Cl03 O7 O17 142.39(10) . 1_556 ?
O0S O7 O17 90.73(8) 4_657 1_556 ?
O3 O7 O17 153.13(13) . 1_556 ?
Cl4 O7 O6 5.23(17) 4_657 4_657 ?
Cl03 O7 O6 114.49(8) . 4_657 ?
O0S O7 O6 109.55(9) 4_657 4_657 ?
O3 O7 O6 108.94(11) . 4_657 ?
O17 O7 O6 88.30(8) 1_556 4_657 ?
O0T O07 O0M 107.42(8) . . ?
O0T O07 O0U 105.67(8) . 1_556 ?
O0M O07 O0U 112.39(8) . 1_556 ?
O0T O07 O0N 109.05(8) . . ?
O0M O07 O0N 107.60(8) . . ?
O0U O07 O0N 114.46(8) 1_556 . ?
O0T O07 H07A 104(5) . . ?
O0M O07 H07A 9(5) . . ?
O0U O07 H07A 122(5) 1_556 . ?
O0N O07 H07A 102(5) . . ?
O0U O08 O0E 106.73(8) 2_676 . ?
O0U O08 O09 99.36(6) 2_676 2_675 ?
O0E O08 O09 106.15(8) . 2_675 ?
O0U O08 O04 112.66(9) 2_676 2_676 ?
O0E O08 O04 118.46(6) . 2_676 ?
O09 O08 O04 111.59(9) 2_675 2_676 ?
O0U O08 H08B 112(6) 2_676 . ?
O0E O08 H08B 24(4) . . ?
O09 O08 H08B 126(5) 2_675 . ?
O04 O08 H08B 96(4) 2_676 . ?
O0U O08 H0UB 1(5) 2_676 2_676 ?
O0E O08 H0UB 106(5) . 2_676 ?
O09 O08 H0UB 101(5) 2_675 2_676 ?
O04 O08 H0UB 112(5) 2_676 2_676 ?
H08B O08 H0UB 112(7) . 2_676 ?
O17 O09 O0F 135.01(9) . . ?
O17 O09 O0T 91.54(8) . . ?
O0F O09 O0T 107.30(8) . . ?
O17 O09 O08 95.47(8) . 2_675 ?
O0F O09 O08 112.23(7) . 2_675 ?
O0T O09 O08 113.81(8) . 2_675 ?
O17 O09 H09A 92(3) . . ?
O0F O09 H09A 115(4) . . ?
O0T O09 H09A 114(4) . . ?
O08 O09 H09A 4(4) 2_675 . ?
O17 O09 H09B 130(9) . . ?
O0F O09 H09B 6(9) . . ?
O0T O09 H09B 106(8) . . ?
O08 O09 H09B 118(8) 2_675 . ?
H09A O09 H09B 121(9) . . ?
O0T O0A O0F 102.40(7) . 2_675 ?
O0T O0A O0R 106.35(7) . . ?
O0F O0A O0R 113.88(7) 2_675 . ?
O0T O0A O0E 109.82(8) . . ?
O0F O0A O0E 113.31(7) 2_675 . ?
O0R O0A O0E 110.50(7) . . ?
O0T O0A H0A 110(5) . . ?
O0F O0A H0A 8(5) 2_675 . ?
O0R O0A H0A 114(5) . . ?
O0E O0A H0A 107(5) . . ?
O5 O0B O13 7.42(10) . . ?
O5 O0B O0U 132.49(10) . . ?
O13 O0B O0U 126.41(9) . . ?
O5 O0B O0B 102.96(9) . 2_675 ?
O13 O0B O0B 109.98(8) . 2_675 ?
O0U O0B O0B 105.01(8) . 2_675 ?
O5 O0B O0M 101.89(10) . 2_674 ?
O13 O0B O0M 100.66(9) . 2_674 ?
O0U O0B O0M 101.46(8) . 2_674 ?
O0B O0B O0M 112.98(8) 2_675 2_674 ?
O5 O0B O12 10.5(4) . . ?
O13 O0B O12 8.5(4) . . ?
O0U O0B O12 131.7(3) . . ?
O0B O0B O12 111.4(4) 2_675 . ?
O0M O0B O12 92.5(4) 2_674 . ?
O5 O0B H0BA 101(4) . . ?
O13 O0B H0BA 109(4) . . ?
O0U O0B H0BA 109(4) . . ?
O0B O0B H0BA 5(4) 2_675 . ?
O0M O0B H0BA 109(4) 2_674 . ?
O12 O0B H0BA 109(4) . . ?
O5 O0B H0BB 112(6) . . ?
O13 O0B H0BB 109(6) . . ?
O0U O0B H0BB 84(6) . . ?
O0B O0B H0BB 121(6) 2_675 . ?
O0M O0B H0BB 17(6) 2_674 . ?
O12 O0B H0BB 102(6) . . ?
H0BA O0B H0BB 119(7) . . ?
O0V O0D O10 130.91(11) . . ?
O0V O0D O0G 97.72(8) . . ?
O10 O0D O0G 106.43(10) . . ?
O0V O0D O0C 125.80(12) . . ?
O10 O0D O0C 5.45(11) . . ?
O0G O0D O0C 106.82(11) . . ?
O0V O0D O04 96.58(8) . . ?
O10 O0D O04 108.71(10) . . ?
O0G O0D O04 117.02(8) . . ?
O0C O0D O04 112.73(11) . . ?
O0V O0D O11 8.98(19) . . ?
O10 O0D O11 122.2(2) . . ?
O0G O0D O11 99.8(2) . . ?
O0C O0D O11 117.0(2) . . ?
O04 O0D O11 103.1(2) . . ?
O0V O0D H04A 105(4) . . ?
O10 O0D H04A 103(4) . . ?
O0G O0D H04A 115(4) . . ?
O0C O0D H04A 107(4) . . ?
O04 O0D H04A 8(4) . . ?
O11 O0D H04A 111(4) . . ?
O0V O0D H11 7(3) . . ?
O10 O0D H11 133(3) . . ?
O0G O0D H11 102(3) . . ?
O0C O0D H11 128(3) . . ?
O04 O0D H11 90(3) . . ?
O11 O0D H11 14(3) . . ?
H04A O0D H11 98(5) . . ?
O08 O0E O0M 105.32(9) . . ?
O08 O0E O0A 105.66(8) . . ?
O0M O0E O0A 104.82(6) . . ?
O08 O0E O0I 118.80(6) . . ?
O0M O0E O0I 110.69(9) . . ?
O0A O0E O0I 110.53(9) . . ?
O08 O0E H0EB 115(5) . . ?
O0M O0E H0EB 108(8) . . ?
O0A O0E H0EB 117(8) . . ?
O0I O0E H0EB 6(8) . . ?
O5 O0F O0A 102.25(10) . 2_675 ?
O5 O0F O0F 103.08(8) . 2_675 ?
O0A O0F O0F 113.67(8) 2_675 2_675 ?
O5 O0F O09 131.11(10) . . ?
O0A O0F O09 102.38(7) 2_675 . ?
O0F O0F O09 104.58(8) 2_675 . ?
O5 O0F O13 7.25(9) . . ?
O0A O0F O13 101.05(9) 2_675 . ?
O0F O0F O13 109.90(7) 2_675 . ?
O09 O0F O13 125.23(9) . . ?
O5 O0F O12 10.8(4) . . ?
O0A O0F O12 92.5(4) 2_675 . ?
O0F O0F O12 111.8(4) 2_675 . ?
O09 O0F O12 130.7(3) . . ?
O13 O0F O12 8.9(4) . . ?
O5 O0F H5 20(9) . . ?
O0A O0F H5 95(9) 2_675 . ?
O0F O0F H5 123(9) 2_675 . ?
O09 O0F H5 116(8) . . ?
O13 O0F H5 13(9) . . ?
O12 O0F H5 14(8) . . ?
O0C O0G O0D 107.46(11) 4_655 . ?
O0C O0G O0Z 103.36(10) 4_655 . ?
O0D O0G O0Z 105.89(6) . . ?
O0C O0G O10 5.42(11) 4_655 4_655 ?
O0D O0G O10 103.38(9) . 4_655 ?
O0Z O0G O10 101.44(8) . 4_655 ?
O0C O0G O0H 107.27(11) 4_655 4_655 ?
O0D O0G O0H 104.51(8) . 4_655 ?
O0Z O0G O0H 127.19(7) . 4_655 ?
O10 O0G O0H 112.11(10) 4_655 4_655 ?
O0C O0G H0D 114(5) 4_655 . ?
O0D O0G H0D 20(5) . . ?
O0Z O0G H0D 119(5) . . ?
O10 O0G H0D 112(5) 4_655 . ?
O0H O0G H0D 85(5) 4_655 . ?
Cl4 O0H O02 104.17(16) . . ?
Cl4 O0H O6 8.52(15) . . ?
O02 O0H O6 102.97(7) . . ?
Cl4 O0H O0O 98.10(16) . 3_566 ?
O02 O0H O0O 106.05(7) . 3_566 ?
O6 O0H O0O 106.44(8) . 3_566 ?
Cl4 O0H O0G 113.31(16) . 3_565 ?
O02 O0H O0G 127.07(7) . 3_565 ?
O6 O0H O0G 108.73(8) . 3_565 ?
O0O O0H O0G 104.18(8) 3_566 3_565 ?
Cl4 O0H H0HA 118(5) . . ?
O02 O0H H0HA 118(5) . . ?
O6 O0H H0HA 113(5) . . ?
O0O O0H H0HA 110(5) 3_566 . ?
O0G O0H H0HA 9(5) 3_565 . ?
Cl4 O0H H0HB 102(3) . . ?
O02 O0H H0HB 104(3) . . ?
O6 O0H H0HB 110(3) . . ?
O0O O0H H0HB 4(3) 3_566 . ?
O0G O0H H0HB 103(3) 3_565 . ?
H0HA O0H H0HB 108(6) . . ?
O0J O0I O0E 101.13(9) . . ?
O0J O0I O14 111.43(6) . . ?
O0E O0I O14 100.04(9) . . ?
O0J O0I O0K 108.90(9) . 2_675 ?
O0E O0I O0K 124.86(6) . 2_675 ?
O14 O0I O0K 109.88(9) . 2_675 ?
O0J O0I H0IA 10(3) . . ?
O0E O0I H0IA 108(3) . . ?
O14 O0I H0IA 116(4) . . ?
O0K O0I H0IA 99(3) 2_675 . ?
O0J O0I H0IB 103(7) . . ?
O0E O0I H0IB 124(5) . . ?
O14 O0I H0IB 117(7) . . ?
O0K O0I H0IB 7(7) 2_675 . ?
H0IA O0I H0IB 93(8) . . ?
O0I O0J O0W 106.84(8) . . ?
O0I O0J O0R 116.37(8) . . ?
O0W O0J O0R 109.44(8) . . ?
O0I O0J O8 109.80(10) . . ?
O0W O0J O8 109.45(10) . . ?
O0R O0J O8 104.83(10) . . ?
Cl14 O0K O3 112.0(4) 3_567 3_567 ?
Cl14 O0K O0P 109.9(4) 3_567 . ?
O3 O0K O0P 105.16(12) 3_567 . ?
Cl14 O0K O0I 112.0(4) 3_567 2_675 ?
O3 O0K O0I 111.09(10) 3_567 2_675 ?
O0P O0K O0I 106.25(9) . 2_675 ?
Cl14 O0K O0Q 8.5(4) 3_567 3_567 ?
O3 O0K O0Q 111.19(12) 3_567 3_567 ?
O0P O0K O0Q 117.75(6) . 3_567 ?
O0I O0K O0Q 105.34(9) 2_675 3_567 ?
Cl14 O0K Cl03 103.1(4) 3_567 3_567 ?
O3 O0K Cl03 9.73(10) 3_567 3_567 ?
O0P O0K Cl03 105.75(9) . 3_567 ?
O0I O0K Cl03 119.48(6) 2_675 3_567 ?
O0Q O0K Cl03 103.00(9) 3_567 3_567 ?
Cl14 O0K H0KA 6(4) 3_567 . ?
O3 O0K H0KA 112(4) 3_567 . ?
O0P O0K H0KA 115(4) . . ?
O0I O0K H0KA 107(4) 2_675 . ?
O0Q O0K H0KA 3(4) 3_567 . ?
Cl03 O0K H0KA 104(4) 3_567 . ?
Cl14 O0K H0KB 114(5) 3_567 . ?
O3 O0K H0KB 2(5) 3_567 . ?
O0P O0K H0KB 104(5) . . ?
O0I O0K H0KB 111(3) 2_675 . ?
O0Q O0K H0KB 113(5) 3_567 . ?
Cl03 O0K H0KB 11(4) 3_567 . ?
H0KA O0K H0KB 114(6) . . ?
Cl14 O0L O0M 112.0(4) . . ?
Cl14 O0L O14 117.0(4) . . ?
O0M O0L O14 100.85(8) . . ?
Cl14 O0L O2 107.4(4) . . ?
O0M O0L O2 106.50(9) . . ?
O14 O0L O2 112.62(9) . . ?
Cl14 O0L O0Q 9.1(4) . . ?
O0M O0L O0Q 109.83(8) . . ?
O14 O0L O0Q 109.68(8) . . ?
O2 O0L O0Q 116.17(10) . . ?
Cl14 O0L Cl05 114.7(4) . . ?
O0M O0L Cl05 104.14(8) . . ?
O14 O0L Cl05 106.55(8) . . ?
O2 O0L Cl05 7.51(8) . . ?
O0Q O0L Cl05 123.40(9) . . ?
Cl14 O0L H2 109(4) . . ?
O0M O0L H2 100(4) . . ?
O14 O0L H2 116(4) . . ?
O2 O0L H2 7(4) . . ?
O0Q O0L H2 118(4) . . ?
Cl05 O0L H2 10(4) . . ?
O07 O0M O0L 106.95(8) . . ?
O07 O0M O0E 109.98(8) . . ?
O0L O0M O0E 111.23(8) . . ?
O07 O0M O0B 102.10(7) . 2_676 ?
O0L O0M O0B 112.85(8) . 2_676 ?
O0E O0M O0B 113.15(7) . 2_676 ?
O07 O0M H0EA 112(4) . . ?
O0L O0M H0EA 116(4) . . ?
O0E O0M H0EA 8(4) . . ?
O0B O0M H0EA 105(4) 2_676 . ?
O07 O0M H07B 13(4) . . ?
O0L O0M H07B 113(4) . . ?
O0E O0M H07B 97(4) . . ?
O0B O0M H07B 108(4) 2_676 . ?
H0EA O0M H07B 99(6) . . ?
Cl5 O0N O0X 104.02(13) . 4_656 ?
Cl5 O0N O0Q 114.27(13) . . ?
O0X O0N O0Q 112.34(8) 4_656 . ?
Cl5 O0N O07 110.30(13) . . ?
O0X O0N O07 104.75(8) 4_656 . ?
O0Q O0N O07 110.58(8) . . ?
Cl5 O0N O06 7.85(11) . . ?
O0X O0N O06 111.62(8) 4_656 . ?
O0Q O0N O06 108.44(8) . . ?
O07 O0N O06 109.05(8) . . ?
Cl5 O0N Cl14 109.4(4) . . ?
O0X O0N Cl14 120.9(3) 4_656 . ?
O0Q O0N Cl14 8.6(3) . . ?
O07 O0N Cl14 107.2(3) . . ?
O06 O0N Cl14 103.0(3) . . ?
Cl5 O0N Cl9 105.89(17) . 4_656 ?
O0X O0N Cl9 7.29(17) 4_656 4_656 ?
O0Q O0N Cl9 105.40(16) . 4_656 ?
O07 O0N Cl9 110.14(19) . 4_656 ?
O06 O0N Cl9 113.17(15) . 4_656 ?
Cl14 O0N Cl9 113.9(4) . 4_656 ?
Cl5 O0N H0N 113(4) . . ?
O0X O0N H0N 9(4) 4_656 . ?
O0Q O0N H0N 110(4) . . ?
O07 O0N H0N 98(4) . . ?
O06 O0N H0N 120(4) . . ?
Cl14 O0N H0N 118(4) . . ?
Cl9 O0N H0N 12(4) 4_656 . ?
Cl5 O0N H07C 112(5) . . ?
O0X O0N H07C 97(5) 4_656 . ?
O0Q O0N H07C 116(5) . . ?
O07 O0N H07C 8(5) . . ?
O06 O0N H07C 112(5) . . ?
Cl14 O0N H07C 113(5) . . ?
Cl9 O0N H07C 103(5) 4_656 . ?
H0N O0N H07C 91(6) . . ?
O6 O0O O17 126.80(9) . . ?
O6 O0O O04 111.83(8) . 1_556 ?
O17 O0O O04 98.36(8) . 1_556 ?
O6 O0O O0H 106.61(8) . 4_656 ?
O17 O0O O0H 96.81(8) . 4_656 ?
O04 O0O O0H 116.28(8) 1_556 4_656 ?
O6 O0O Cl4 7.71(15) . . ?
O17 O0O Cl4 134.35(17) . . ?
O04 O0O Cl4 106.65(16) 1_556 . ?
O0H O0O Cl4 105.02(16) 4_656 . ?
O0K O0P O0W 108.08(8) . 2_675 ?
O0K O0P O0S 108.77(8) . . ?
O0W O0P O0S 103.83(8) 2_675 . ?
O0K O0P O0R 122.98(9) . 3_566 ?
O0W O0P O0R 108.42(8) 2_675 3_566 ?
O0S O0P O0R 103.13(8) . 3_566 ?
O0K O0P H0PA 115(4) . . ?
O0W O0P H0PA 99(4) 2_675 . ?
O0S O0P H0PA 7(4) . . ?
O0R O0P H0PA 101(4) 3_566 . ?
O0T O0S O0X 104.47(8) 3_566 . ?
O0T O0S O0P 110.76(8) 3_566 . ?
O0X O0S O0P 111.32(8) . . ?
O0T O0S O7 110.64(8) 3_566 3_567 ?
O0X O0S O7 110.28(8) . 3_567 ?
O0P O0S O7 109.30(8) . 3_567 ?
O0T O0S Cl9 110.74(19) 3_566 . ?
O0X O0S Cl9 8.01(17) . . ?
O0P O0S Cl9 103.90(16) . . ?
O7 O0S Cl9 111.30(15) 3_567 . ?
O0T O0S H0PB 117(6) 3_566 . ?
O0X O0S H0PB 109(6) . . ?
O0P O0S H0PB 7(6) . . ?
O7 O0S H0PB 105(6) 3_567 . ?
Cl9 O0S H0PB 101(5) . . ?
O0A O0T O07 107.93(8) . . ?
O0A O0T O0S 108.23(7) . 4_656 ?
O07 O0T O0S 109.23(8) . 4_656 ?
O0A O0T O09 111.96(8) . . ?
O07 O0T O09 105.94(8) . . ?
O0S O0T O09 113.39(8) 4_656 . ?
O0A O0T H0T 110(4) . . ?
O07 O0T H0T 108(4) . . ?
O0S O0T H0T 2(4) 4_656 . ?
O09 O0T H0T 113(4) . . ?
O0A O0T H09C 123(5) . . ?
O07 O0T H09C 108(5) . . ?
O0S O0T H09C 100(5) 4_656 . ?
O09 O0T H09C 14(5) . . ?
H0T O0T H09C 100(6) . . ?
O0A O0T H07D 109(4) . . ?
O07 O0T H07D 1(5) . . ?
O0S O0T H07D 108(4) 4_656 . ?
O09 O0T H07D 106(4) . . ?
H0T O0T H07D 107(6) . . ?
H09C O0T H07D 108(6) . . ?
O0V O0U O07 90.87(8) . 1_554 ?
O0V O0U O08 93.85(8) . 2_674 ?
O07 O0U O08 114.72(8) 1_554 2_674 ?
O0V O0U O0B 135.69(9) . . ?
O07 O0U O0B 107.35(8) 1_554 . ?
O08 O0U O0B 112.93(8) 2_674 . ?
O0V O0U O11 8.80(19) . . ?
O07 O0U O11 93.78(19) 1_554 . ?
O08 O0U O11 100.11(19) 2_674 . ?
O0B O0U O11 126.9(2) . . ?
O0V O0U H0UA 104(4) . . ?
O07 O0U H0UA 25(4) 1_554 . ?
O08 O0U H0UA 93(4) 2_674 . ?
O0B O0U H0UA 109(4) . . ?
O11 O0U H0UA 110(4) . . ?
O0V O0U H0BC 133(4) . . ?
O07 O0U H0BC 113(4) 1_554 . ?
O08 O0U H0BC 110(4) 2_674 . ?
O0B O0U H0BC 6(4) . . ?
O11 O0U H0BC 124(4) . . ?
H0UA O0U H0BC 114(6) . . ?
O0J O0W O0P 108.21(8) . 2_675 ?
O0J O0W O8 108.48(10) . 4_666 ?
O0P O0W O8 105.96(10) 2_675 4_666 ?
O0J O0W O1 107.42(9) . 1_554 ?
O0P O0W O1 114.99(9) 2_675 1_554 ?
O0C O0Y O0X 123.08(15) . . ?
O0C O0Y O6 115.67(11) . . ?
O0X O0Y O6 121.19(13) . . ?
O0C O0Y O10 4.18(12) . . ?
O0X O0Y O10 119.43(13) . . ?
O6 O0Y O10 119.15(9) . . ?
O0C O0Y Cl11 88.3(3) . . ?
O0X O0Y Cl11 95.4(2) . . ?
O6 O0Y Cl11 83.2(3) . . ?
O10 O0Y Cl11 86.5(3) . . ?
O0C O0Y O01L 94.49(18) . . ?
O0X O0Y O01L 80.84(10) . . ?
O6 O0Y O01L 92.58(17) . . ?
O10 O0Y O01L 91.92(17) . . ?
Cl11 O0Y O01L 14.7(2) . . ?
O0C O0Y Cl4 119.09(18) . . ?
O0X O0Y Cl4 116.97(18) . . ?
O6 O0Y Cl4 7.85(15) . . ?
O10 O0Y Cl4 122.22(16) . . ?
Cl11 O0Y Cl4 76.7(3) . . ?
O01L O0Y Cl4 85.3(2) . . ?
O0C O0Y Cl9 123.7(3) . . ?
O0X O0Y Cl9 7.96(13) . . ?
O6 O0Y Cl9 120.3(3) . . ?
O10 O0Y Cl9 120.5(3) . . ?
Cl11 O0Y Cl9 103.3(3) . . ?
O01L O0Y Cl9 88.75(15) . . ?
Cl4 O0Y Cl9 117.1(3) . . ?
O0C O0Y H4A 121(3) . . ?
O0X O0Y H4A 115(3) . . ?
O6 O0Y H4A 9(3) . . ?
O10 O0Y H4A 124(3) . . ?
Cl11 O0Y H4A 77(3) . . ?
O01L O0Y H4A 85(3) . . ?
Cl4 O0Y H4A 2(3) . . ?
Cl9 O0Y H4A 115(3) . . ?
O0C O0Y H0X 124(7) . . ?
O0X O0Y H0X 1(6) . . ?
O6 O0Y H0X 121(7) . . ?
O10 O0Y H0X 120(7) . . ?
Cl11 O0Y H0X 95(4) . . ?
O01L O0Y H0X 80(4) . . ?
Cl4 O0Y H0X 116(7) . . ?
Cl9 O0Y H0X 9(4) . . ?
H4A O0Y H0X 114(8) . . ?
O0G O0Z O0G 111.50(3) . 3_565 ?
O0G O0Z O0G 105.48(7) . 2_665 ?
O0G O0Z O0G 111.50(3) 3_565 2_665 ?
O0G O0Z O0G 111.50(4) . 4_655 ?
O0G O0Z O0G 105.48(7) 3_565 4_655 ?
O0G O0Z O0G 111.50(3) 2_665 4_655 ?
O01P O4 O0Q 96.08(10) . . ?
O14 O4 O0Q 110.31(8) 3_467 . ?
O14 O4 O16 107.06(11) 3_467 . ?
O0Q O4 O16 106.93(10) . . ?
O14 O4 O1 106.65(9) 3_467 3_467 ?
O0Q O4 O1 116.28(9) . 3_467 ?
O01P O4 H4 103(3) . . ?
O14 O4 H4 99(3) 3_467 . ?
O0Q O4 H4 119(3) . . ?
O16 O4 H4 114(3) . . ?
O1 O4 H4 8(3) 3_467 . ?
O01P O14 O4 133.85(11) . 4_667 ?
O01P O14 O0L 95.09(10) . . ?
O4 O14 O0L 110.53(8) 4_667 . ?
O01P O14 O0I 94.88(10) . . ?
O4 O14 O0I 105.56(8) 4_667 . ?
O0L O14 O0I 117.18(8) . . ?
O4 O14 O16 109.60(11) 4_667 . ?
O0L O14 O16 106.08(10) . . ?
O0I O14 O16 107.74(10) . . ?
Cl11 O17 O0O 82.3(2) 4_656 . ?
Cl11 O17 O09 96.0(3) 4_656 . ?
O0O O17 O09 118.26(10) . . ?
Cl11 O17 O7 93.8(3) 4_656 1_554 ?
O0O O17 O7 121.30(9) . 1_554 ?
O09 O17 O7 120.39(9) . 1_554 ?
Cl11 O17 O01L 14.7(2) 4_656 4_656 ?
O0O O17 O01L 96.48(12) . 4_656 ?
O09 O17 O01L 85.99(11) . 4_656 ?
O7 O17 O01L 89.68(13) 1_554 4_656 ?
Cl11 O17 H09D 95(5) 4_656 . ?
O0O O17 H09D 119(5) . . ?
O09 O17 H09D 1(5) . . ?
O7 O17 H09D 120(5) 1_554 . ?
O01L O17 H09D 85(5) 4_656 . ?
O4 O16 O14 107.90(13) . . ?
O01P O8 O0W 92.85(13) . 3_466 ?
O01P O8 O0J 92.46(13) . . ?
O0W O8 O0J 110.46(13) 3_466 . ?
O4 O01P O14 119.18(14) . . ?
O4 O01P O8 120.55(14) . . ?
O14 O01P O8 120.21(14) . . ?
C1D N1 C1A 112.6(7) . . ?
C1D N1 C1C 106.4(8) . . ?
C1A N1 C1C 107.4(7) . . ?
C1D N1 C1B 108.5(7) . . ?
C1A N1 C1B 110.6(8) . . ?
C1C N1 C1B 111.2(7) . . ?
N1 C1A C2A 117.0(9) . . ?
N1 C1A H1AA 108.1 . . ?
C2A C1A H1AA 108.1 . . ?
N1 C1A H1AB 108.1 . . ?
C2A C1A H1AB 108.1 . . ?
H1AA C1A H1AB 107.3 . . ?
C1A C2A C3A 112.7(11) . . ?
C1A C2A H2AA 109.0 . . ?
C3A C2A H2AA 109.0 . . ?
C1A C2A H2AB 109.0 . . ?
C3A C2A H2AB 109.0 . . ?
H2AA C2A H2AB 107.8 . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
N1 C1B C2B 116.6(8) . . ?
N1 C1B H1BA 108.1 . . ?
C2B C1B H1BA 108.1 . . ?
N1 C1B H1BB 108.1 . . ?
C2B C1B H1BB 108.2 . . ?
H1BA C1B H1BB 107.3 . . ?
C1B C2B C3B 107.1(9) . . ?
C1B C2B H2BA 110.3 . . ?
C3B C2B H2BA 110.3 . . ?
C1B C2B H2BB 110.3 . . ?
C3B C2B H2BB 110.3 . . ?
H2BA C2B H2BB 108.5 . . ?
C4B C3B C2B 114.1(11) . . ?
C4B C3B H3B 6(10) . . ?
C2B C3B H3B 109(10) . . ?
C4B C3B H3BA 108.7 . . ?
C2B C3B H3BA 108.7 . . ?
H3B C3B H3BA 108.8 . . ?
C4B C3B H3BB 108.7 . . ?
C2B C3B H3BB 108.7 . . ?
H3B C3B H3BB 113.8 . . ?
H3BA C3B H3BB 107.6 . . ?
C3B C4B H3B 2(4) . . ?
C3B C4B H4BA 109.5 . . ?
H3B C4B H4BA 110.8 . . ?
C3B C4B H4BB 109.5 . . ?
H3B C4B H4BB 107.7 . . ?
H4BA C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H3B C4B H4BC 109.8 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
N1 C1C C2C 113.1(8) . . ?
N1 C1C H1C 109.0 . . ?
C2C C1C H1C 109.0 . . ?
N1 C1C H13 109.0 . . ?
C2C C1C H13 109.0 . . ?
H1C C1C H13 107.8 . . ?
C1C C2C C3C 109.1(10) . . ?
C1C C2C H2CA 109.9 . . ?
C3C C2C H2CA 109.9 . . ?
C1C C2C H2CB 109.9 . . ?
C3C C2C H2CB 109.8 . . ?
H2CA C2C H2CB 108.3 . . ?
C2C C3C C4C 104.8(11) . . ?
C2C C3C H3CA 110.8 . . ?
C4C C3C H3CA 110.8 . . ?
C2C C3C H3CB 110.8 . . ?
C4C C3C H3CB 110.8 . . ?
H3CA C3C H3CB 108.9 . . ?
C3C C4C H4CA 109.5 . . ?
C3C C4C H4CB 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
C3C C4C H4CC 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
N1 C1D C2D 112.0(9) . . ?
N1 C1D H1DA 109.2 . . ?
C2D C1D H1DA 109.2 . . ?
N1 C1D H1DB 109.2 . . ?
C2D C1D H1DB 109.2 . . ?
H1DA C1D H1DB 107.9 . . ?
C1D C2D C3D 112.4(10) . . ?
C1D C2D H2DA 109.1 . . ?
C3D C2D H2DA 109.1 . . ?
C1D C2D H2DB 109.1 . . ?
C3D C2D H2DB 109.1 . . ?
H2DA C2D H2DB 107.9 . . ?
C4D C3D C2D 109.5(10) . . ?
C4D C3D H3DA 109.8 . . ?
C2D C3D H3DA 109.8 . . ?
C4D C3D H3DB 109.8 . . ?
C2D C3D H3DB 109.8 . . ?
H3DA C3D H3DB 108.2 . . ?
C3D C4D H4DA 109.5 . . ?
C3D C4D H4DB 109.5 . . ?
H4DA C4D H4DB 109.5 . . ?
C3D C4D H4DC 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
C1D3 N13 C1C3 107.6(6) . . ?
C1D3 N13 C1A3 111.5(4) . . ?
C1C3 N13 C1A3 109.8(5) . . ?
C1D3 N13 C1B3 107.4(4) . . ?
C1C3 N13 C1B3 112.9(4) . . ?
C1A3 N13 C1B3 107.6(5) . . ?
N13 C1A3 C2A3 115.0(5) . . ?
N13 C1A3 H11A 108.5 . . ?
C2A3 C1A3 H11A 108.5 . . ?
N13 C1A3 H1A3 108.5 . . ?
C2A3 C1A3 H1A3 108.5 . . ?
H11A C1A3 H1A3 107.5 . . ?
C1A3 C2A3 C3A3 108.8(5) . . ?
C1A3 C2A3 H2AC 110.0 . . ?
C3A3 C2A3 H2AC 109.9 . . ?
C1A3 C2A3 H2AD 109.9 . . ?
C3A3 C2A3 H2AD 109.9 . . ?
H2AC C2A3 H2AD 108.3 . . ?
C2A3 C3A3 C4A3 108.1(6) . . ?
C2A3 C3A3 H3AD 110.1 . . ?
C4A3 C3A3 H3AD 110.1 . . ?
C2A3 C3A3 H3AE 110.1 . . ?
C4A3 C3A3 H3AE 110.1 . . ?
H3AD C3A3 H3AE 108.4 . . ?
C3A3 C4A3 H4AA 109.5 . . ?
C3A3 C4A3 H4AB 109.5 . . ?
H4AA C4A3 H4AB 109.5 . . ?
C3A3 C4A3 H4AC 109.5 . . ?
H4AA C4A3 H4AC 109.5 . . ?
H4AB C4A3 H4AC 109.5 . . ?
N13 C1B3 C2B3 114.5(5) . . ?
N13 C1B3 H1B3 108.6 . . ?
C2B3 C1B3 H1B3 108.6 . . ?
N13 C1B3 H0Y 108.6 . . ?
C2B3 C1B3 H0Y 108.6 . . ?
H1B3 C1B3 H0Y 107.6 . . ?
C1B3 C2B3 C3B3 111.4(5) . . ?
C1B3 C2B3 H2BC 109.3 . . ?
C3B3 C2B3 H2BC 109.3 . . ?
C1B3 C2B3 H2BD 109.3 . . ?
C3B3 C2B3 H2BD 109.3 . . ?
H2BC C2B3 H2BD 108.0 . . ?
C4B3 C3B3 C2B3 113.2(6) . . ?
C4B3 C3B3 H3B 13(6) . . ?
C2B3 C3B3 H3B 102(6) . . ?
C4B3 C3B3 H3BC 108.9 . . ?
C2B3 C3B3 H3BC 108.9 . . ?
H3B C3B3 H3BC 119.1 . . ?
C4B3 C3B3 H3BD 108.9 . . ?
C2B3 C3B3 H3BD 108.9 . . ?
H3B C3B3 H3BD 110.1 . . ?
H3BC C3B3 H3BD 107.8 . . ?
C3B3 C4B3 H3B 10(5) . . ?
C3B3 C4B3 H4BD 109.5 . . ?
H3B C4B3 H4BD 103.4 . . ?
C3B3 C4B3 H4BE 109.5 . . ?
H3B C4B3 H4BE 104.9 . . ?
H4BD C4B3 H4BE 109.5 . . ?
C3B3 C4B3 H4BF 109.5 . . ?
H3B C4B3 H4BF 119.7 . . ?
H4BD C4B3 H4BF 109.5 . . ?
H4BE C4B3 H4BF 109.5 . . ?
C2C3 C1C3 N13 119.2(5) . . ?
C2C3 C1C3 H1CA 107.5 . . ?
N13 C1C3 H1CA 107.5 . . ?
C2C3 C1C3 H1CB 107.5 . . ?
N13 C1C3 H1CB 107.5 . . ?
H1CA C1C3 H1CB 107.0 . . ?
C3C3 C2C3 C1C3 145.4(7) . . ?
C2C3 C3C3 H3CC 109.5 . . ?
C2C3 C3C3 H3CD 109.5 . . ?
H3CC C3C3 H3CD 109.5 . . ?
C2C3 C3C3 H3CE 109.5 . . ?
H3CC C3C3 H3CE 109.5 . . ?
H3CD C3C3 H3CE 109.5 . . ?
N13 C1D3 C2D3 116.3(6) . . ?
N13 C1D3 H17 108.2 . . ?
C2D3 C1D3 H17 108.2 . . ?
N13 C1D3 H1D3 108.2 . . ?
C2D3 C1D3 H1D3 108.2 . . ?
H17 C1D3 H1D3 107.4 . . ?
C1D3 C2D3 C3D3 105.5(6) . . ?
C1D3 C2D3 H2DC 110.7 . . ?
C3D3 C2D3 H2DC 110.6 . . ?
C1D3 C2D3 H2DD 110.6 . . ?
C3D3 C2D3 H2DD 110.6 . . ?
H2DC C2D3 H2DD 108.8 . . ?
C4D3 C3D3 C2D3 104.2(6) . . ?
C4D3 C3D3 H3DC 110.9 . . ?
C2D3 C3D3 H3DC 110.9 . . ?
C4D3 C3D3 H3DD 110.9 . . ?
C2D3 C3D3 H3DD 110.9 . . ?
H3DC C3D3 H3DD 108.9 . . ?
C3D3 C4D3 H4DD 109.5 . . ?
C3D3 C4D3 H4DE 109.5 . . ?
H4DD C4D3 H4DE 109.5 . . ?
C3D3 C4D3 H4DF 109.5 . . ?
H4DD C4D3 H4DF 109.5 . . ?
H4DE C4D3 H4DF 109.5 . . ?
C1D4 N14 C1C4 108.7(4) . . ?
C1D4 N14 C1B4 108.9(4) . . ?
C1C4 N14 C1B4 110.4(3) . . ?
C1D4 N14 C1A4 112.4(3) . . ?
C1C4 N14 C1A4 108.4(4) . . ?
C1B4 N14 C1A4 108.0(3) . . ?
N14 C1A4 C2A4 117.3(4) . . ?
N14 C1A4 H1AC 108.0 . . ?
C2A4 C1A4 H1AC 108.0 . . ?
N14 C1A4 H1AD 108.0 . . ?
C2A4 C1A4 H1AD 108.0 . . ?
H1AC C1A4 H1AD 107.2 . . ?
C1A4 C2A4 C3A4 110.3(4) . . ?
C1A4 C2A4 H2AE 109.6 . . ?
C3A4 C2A4 H2AE 109.6 . . ?
C1A4 C2A4 H2AF 109.6 . . ?
C3A4 C2A4 H2AF 109.6 . . ?
H2AE C2A4 H2AF 108.1 . . ?
C4A4 C3A4 C2A4 113.3(4) . . ?
C4A4 C3A4 H3AF 108.9 . . ?
C2A4 C3A4 H3AF 108.9 . . ?
C4A4 C3A4 H3AG 108.9 . . ?
C2A4 C3A4 H3AG 108.9 . . ?
H3AF C3A4 H3AG 107.7 . . ?
C3A4 C4A4 H4AD 109.5 . . ?
C3A4 C4A4 H4AE 109.5 . . ?
H4AD C4A4 H4AE 109.5 . . ?
C3A4 C4A4 H4AF 109.5 . . ?
H4AD C4A4 H4AF 109.5 . . ?
H4AE C4A4 H4AF 109.5 . . ?
N14 C1B4 C2B4 115.3(4) . . ?
N14 C1B4 H13A 108.5 . . ?
C2B4 C1B4 H13A 108.5 . . ?
N14 C1B4 H1B4 108.5 . . ?
C2B4 C1B4 H1B4 108.5 . . ?
H13A C1B4 H1B4 107.5 . . ?
C1B4 C2B4 C3B4 107.6(4) . . ?
C1B4 C2B4 H2BE 110.2 . . ?
C3B4 C2B4 H2BE 110.2 . . ?
C1B4 C2B4 H2BF 110.2 . . ?
C3B4 C2B4 H2BF 110.2 . . ?
H2BE C2B4 H2BF 108.5 . . ?
C4B4 C3B4 C2B4 109.6(4) . . ?
C4B4 C3B4 H3B 9(7) . . ?
C2B4 C3B4 H3B 104(7) . . ?
C4B4 C3B4 H3BE 109.7 . . ?
C2B4 C3B4 H3BE 109.7 . . ?
H3B C3B4 H3BE 106.3 . . ?
C4B4 C3B4 H3BF 109.8 . . ?
C2B4 C3B4 H3BF 109.8 . . ?
H3B C3B4 H3BF 118.9 . . ?
H3BE C3B4 H3BF 108.2 . . ?
C3B4 C4B4 H3B 5(4) . . ?
C3B4 C4B4 H4BG 109.5 . . ?
H3B C4B4 H4BG 112.9 . . ?
C3B4 C4B4 H4BH 109.5 . . ?
H3B C4B4 H4BH 104.3 . . ?
H4BG C4B4 H4BH 109.5 . . ?
C3B4 C4B4 H4BI 109.5 . . ?
H3B C4B4 H4BI 111.1 . . ?
H4BG C4B4 H4BI 109.5 . . ?
H4BH C4B4 H4BI 109.5 . . ?
C2C4 C1C4 N14 118.3(4) . . ?
C2C4 C1C4 H1CC 107.7 . . ?
N14 C1C4 H1CC 107.7 . . ?
C2C4 C1C4 H1CD 107.7 . . ?
N14 C1C4 H1CD 107.7 . . ?
H1CC C1C4 H1CD 107.1 . . ?
C3C4 C2C4 C1C4 127.1(5) . . ?
C3C4 C2C4 H2C4 116.5 . . ?
C1C4 C2C4 H2C4 116.5 . . ?
C2C4 C3C4 C4C4 143.3(6) . . ?
C2C4 C3C4 H3C4 108.4 . . ?
C4C4 C3C4 H3C4 108.4 . . ?
C3C4 C4C4 H4CD 109.5 . . ?
C3C4 C4C4 H4CE 109.5 . . ?
H4CD C4C4 H4CE 109.5 . . ?
C3C4 C4C4 H4CF 109.5 . . ?
H4CD C4C4 H4CF 109.5 . . ?
H4CE C4C4 H4CF 109.5 . . ?
C2D4 C1D4 N14 117.7(5) . . ?
C2D4 C1D4 H11B 107.9 . . ?
N14 C1D4 H11B 107.9 . . ?
C2D4 C1D4 H1D4 107.9 . . ?
N14 C1D4 H1D4 107.9 . . ?
H11B C1D4 H1D4 107.2 . . ?
C1D4 C2D4 C3D4 111.8(5) . . ?
C1D4 C2D4 H2DE 109.3 . . ?
C3D4 C2D4 H2DE 109.3 . . ?
C1D4 C2D4 H2DF 109.3 . . ?
C3D4 C2D4 H2DF 109.3 . . ?
H2DE C2D4 H2DF 107.9 . . ?
C2D4 C3D4 H3DE 109.5 . . ?
C2D4 C3D4 H3DF 109.5 . . ?
H3DE C3D4 H3DF 109.5 . . ?
C2D4 C3D4 H3DG 109.5 . . ?
H3DE C3D4 H3DG 109.5 . . ?
H3DF C3D4 H3DG 109.5 . . ?
C21F N22 C21E 115.1(10) . . ?
C21F N22 C21G 108.6(10) . . ?
C21E N22 C21G 110.5(10) . . ?
C21F N22 C21H 110.1(10) . . ?
C21E N22 C21H 107.6(10) . . ?
C21G N22 C21H 104.4(10) . . ?
N22 C21E C22E 113.3(12) . . ?
N22 C21E H21E 123.3 . . ?
C22E C21E H21E 123.4 . . ?
C21E C22E C23E 112.6(14) . . ?
C21E C22E H22A 109.1 . . ?
C23E C22E H22A 109.1 . . ?
C21E C22E H22B 109.1 . . ?
C23E C22E H22B 109.0 . . ?
H22A C22E H22B 107.8 . . ?
C24E C23E C22E 112.6(15) . . ?
C24E C23E H23A 109.0 . . ?
C22E C23E H23A 109.1 . . ?
C24E C23E H23B 109.2 . . ?
C22E C23E H23B 109.1 . . ?
H23A C23E H23B 107.8 . . ?
C23E C24E H24A 109.6 . . ?
C23E C24E H24B 109.5 . . ?
H24A C24E H24B 109.5 . . ?
C23E C24E H24C 109.3 . . ?
H24A C24E H24C 109.5 . . ?
H24B C24E H24C 109.5 . . ?
N22 C21F C22F 112.5(12) . . ?
N22 C21F H21A 109.1 . . ?
C22F C21F H21A 109.1 . . ?
N22 C21F H21B 109.1 . . ?
C22F C21F H21B 109.1 . . ?
H21A C21F H21B 107.8 . . ?
C21F C22F C23F 110.6(17) . . ?
C21F C22F H22C 109.5 . . ?
C23F C22F H22C 109.7 . . ?
C21F C22F H22D 109.5 . . ?
C23F C22F H22D 109.4 . . ?
H22C C22F H22D 108.1 . . ?
C22F C23F H23C 109.7 . . ?
C22F C23F H23D 109.4 . . ?
H23C C23F H23D 109.5 . . ?
C22F C23F H23E 109.3 . . ?
H23C C23F H23E 109.5 . . ?
H23D C23F H23E 109.5 . . ?
N22 C21G C22G 107.5(12) . . ?
N22 C21G H21C 110.2 . . ?
C22G C21G H21C 110.2 . . ?
N22 C21G H21D 110.2 . . ?
C22G C21G H21D 110.2 . . ?
H21C C21G H21D 108.5 . . ?
C23G C22G C21G 110.5(14) . . ?
C23G C22G H22E 109.6 . . ?
C21G C22G H22E 109.6 . . ?
C23G C22G H22F 109.5 . . ?
C21G C22G H22F 109.5 . . ?
H22E C22G H22F 108.1 . . ?
C22G C23G C24G 110.6(16) . . ?
C22G C23G H23F 109.6 . . ?
C24G C23G H23F 109.5 . . ?
C22G C23G H23G 109.6 . . ?
C24G C23G H23G 109.5 . . ?
H23F C23G H23G 108.1 . . ?
C23G C24G H24D 109.4 . . ?
C23G C24G H24E 109.5 . . ?
H24D C24G H24E 109.5 . . ?
C23G C24G H24F 109.5 . . ?
H24D C24G H24F 109.5 . . ?
H24E C24G H24F 109.5 . . ?
N22 C21H C22H 106.3(11) . . ?
N22 C21H H21F 110.5 . . ?
C22H C21H H21F 110.5 . . ?
N22 C21H H21G 110.5 . . ?
C22H C21H H21G 110.4 . . ?
H21F C21H H21G 108.7 . . ?
C23H C22H C21H 110.2(16) . . ?
C23H C22H H22G 109.6 . . ?
C21H C22H H22G 109.6 . . ?
C23H C22H H22H 109.6 . . ?
C21H C22H H22H 109.6 . . ?
H22G C22H H22H 108.1 . . ?
C22H C23H C24H 110.4(16) . . ?
C22H C23H H23H 109.6 . . ?
C24H C23H H23H 109.6 . . ?
C22H C23H H23I 109.6 . . ?
C24H C23H H23I 109.6 . . ?
H23H C23H H23I 108.1 . . ?
C23H C24H H24G 109.5 . . ?
C23H C24H H24H 109.5 . . ?
H24G C24H H24H 109.5 . . ?
C23H C24H H24I 109.5 . . ?
H24G C24H H24I 109.5 . . ?
H24H C24H H24I 109.5 . . ?
C21J N23 C21I 119.3(9) . . ?
C21J N23 C21K 111.6(10) . . ?
C21I N23 C21K 106.2(10) . . ?
C21J N23 C21L 109.1(10) . . ?
C21I N23 C21L 106.6(10) . . ?
C21K N23 C21L 102.6(9) . . ?
C22I C21I N23 118.9(12) . . ?
C22I C21I H21H 107.7 . . ?
N23 C21I H21H 107.6 . . ?
C22I C21I H21I 107.5 . . ?
N23 C21I H21I 107.5 . . ?
H21H C21I H21I 107.0 . . ?
C21I C22I C23I 117.7(12) . . ?
C21I C22I H22I 107.8 . . ?
C23I C22I H22I 107.9 . . ?
C21I C22I H22J 108.0 . . ?
C23I C22I H22J 107.9 . . ?
H22I C22I H22J 107.2 . . ?
C22I C23I C24I 108.4(15) . . ?
C22I C23I H23J 110.0 . . ?
C24I C23I H23J 110.1 . . ?
C22I C23I H23K 110.0 . . ?
C24I C23I H23K 109.9 . . ?
H23J C23I H23K 108.4 . . ?
C23I C24I H24J 109.3 . . ?
C23I C24I H24K 109.5 . . ?
H24J C24I H24K 109.5 . . ?
C23I C24I H24L 109.6 . . ?
H24J C24I H24L 109.5 . . ?
H24K C24I H24L 109.5 . . ?
N23 C21J C22J 118.3(12) . . ?
N23 C21J H21J 120.8 . . ?
C22J C21J H21J 120.9 . . ?
C21J C22J C23J 109.0(15) . . ?
C21J C22J H22K 109.9 . . ?
C23J C22J H22K 109.9 . . ?
C21J C22J H22L 109.9 . . ?
C23J C22J H22L 109.8 . . ?
H22K C22J H22L 108.3 . . ?
C24J C23J C22J 109.4(14) . . ?
C24J C23J H23L 109.7 . . ?
C22J C23J H23L 109.8 . . ?
C24J C23J H23M 109.8 . . ?
C22J C23J H23M 109.8 . . ?
H23L C23J H23M 108.2 . . ?
C23J C24J H24M 109.5 . . ?
C23J C24J H24N 109.4 . . ?
H24M C24J H24N 109.5 . . ?
C23J C24J H24O 109.5 . . ?
H24M C24J H24O 109.5 . . ?
H24N C24J H24O 109.5 . . ?
N23 C21K C22K 108.5(11) . . ?
N23 C21K H21K 110.0 . . ?
C22K C21K H21K 110.0 . . ?
N23 C21K H21L 110.0 . . ?
C22K C21K H21L 110.0 . . ?
H21K C21K H21L 108.4 . . ?
C21K C22K C23K 109.9(15) . . ?
C21K C22K H22M 109.7 . . ?
C23K C22K H22M 109.7 . . ?
C21K C22K H22N 109.7 . . ?
C23K C22K H22N 109.6 . . ?
H22M C22K H22N 108.2 . . ?
C22K C23K H23N 109.4 . . ?
C22K C23K H23O 109.5 . . ?
H23N C23K H23O 109.5 . . ?
C22K C23K H23P 109.5 . . ?
H23N C23K H23P 109.5 . . ?
H23O C23K H23P 109.5 . . ?
C22L C21L N23 113.0(11) . . ?
C22L C21L H21M 109.0 . . ?
N23 C21L H21M 109.0 . . ?
C22L C21L H21N 109.0 . . ?
N23 C21L H21N 109.0 . . ?
H21M C21L H21N 107.8 . . ?
C21L C22L C23L 116.3(14) . . ?
C21L C22L H22O 108.2 . . ?
C23L C22L H22O 108.3 . . ?
C21L C22L H22P 108.2 . . ?
C23L C22L H22P 108.2 . . ?
H22O C22L H22P 107.4 . . ?
C22L C23L C24L 110.2(14) . . ?
C22L C23L H23Q 109.6 . . ?
C24L C23L H23Q 109.7 . . ?
C22L C23L H23R 109.6 . . ?
C24L C23L H23R 109.5 . . ?
H23Q C23L H23R 108.1 . . ?
C23L C24L H24P 109.4 . . ?
C23L C24L H24Q 109.5 . . ?
H24P C24L H24Q 109.5 . . ?
C23L C24L H24R 109.5 . . ?
H24P C24L H24R 109.5 . . ?
H24Q C24L H24R 109.5 . . ?
C32 C31 H31 179.9 . . ?
C31 C32 C33 137.5(12) . . ?
C31 C32 H32 111.3 . . ?
C33 C32 H32 111.3 . . ?
C34 C33 C32 92.7(14) . . ?
C34 C33 H33 133.6 . . ?
C32 C33 H33 133.7 . . ?
C33 C34 H34 180.0 . . ?
C31G N32 C31E 109.7(10) . . ?
C31G N32 C31H 110.0(9) . . ?
C31E N32 C31H 109.6(10) . . ?
C31G N32 C31F 109.4(10) . . ?
C31E N32 C31F 109.1(9) . . ?
C31H N32 C31F 109.0(10) . . ?
N32 C31E C32E 109.2(12) . . ?
N32 C31E H31A 109.8 . . ?
C32E C31E H31A 109.8 . . ?
N32 C31E H31B 109.9 . . ?
C32E C31E H31B 109.9 . . ?
H31A C31E H31B 108.3 . . ?
C31E C32E C33E 109.5(15) . . ?
C31E C32E H32A 109.8 . . ?
C33E C32E H32A 109.8 . . ?
C31E C32E H32B 109.8 . . ?
C33E C32E H32B 109.8 . . ?
H32A C32E H32B 108.2 . . ?
C34E C33E C32E 109.6(17) . . ?
C34E C33E H33A 109.8 . . ?
C32E C33E H33A 109.8 . . ?
C34E C33E H33B 109.8 . . ?
C32E C33E H33B 109.7 . . ?
H33A C33E H33B 108.2 . . ?
C33E C34E H34A 119.7 . . ?
C33E C34E H34B 119.7 . . ?
H34A C34E H34B 97.6 . . ?
C33E C34E H34C 119.7 . . ?
H34A C34E H34C 97.6 . . ?
H34B C34E H34C 97.6 . . ?
N32 C31F C32F 108.5(12) . . ?
N32 C31F H31C 110.0 . . ?
C32F C31F H31C 110.0 . . ?
N32 C31F H31D 110.0 . . ?
C32F C31F H31D 110.0 . . ?
H31C C31F H31D 108.4 . . ?
C33F C32F C31F 109.6(16) . . ?
C33F C32F H32C 109.8 . . ?
C31F C32F H32C 109.7 . . ?
C33F C32F H32D 109.8 . . ?
C31F C32F H32D 109.8 . . ?
H32C C32F H32D 108.2 . . ?
C32F C33F H33C 122.7 . . ?
C32F C33F H33D 122.7 . . ?
H33C C33F H33D 93.5 . . ?
C32F C33F H33E 122.7 . . ?
H33C C33F H33E 93.5 . . ?
H33D C33F H33E 93.5 . . ?
N32 C31G C32G 109.3(11) . . ?
N32 C31G H31E 109.8 . . ?
C32G C31G H31E 109.8 . . ?
N32 C31G H31F 109.8 . . ?
C32G C31G H31F 109.8 . . ?
H31E C31G H31F 108.3 . . ?
C31G C32G C33G 109.6(15) . . ?
C31G C32G H32E 109.8 . . ?
C33G C32G H32E 109.8 . . ?
C31G C32G H32F 109.8 . . ?
C33G C32G H32F 109.8 . . ?
H32E C32G H32F 108.2 . . ?
C34G C33G C32G 109.6(18) . . ?
C34G C33G H33F 109.8 . . ?
C32G C33G H33F 109.8 . . ?
C34G C33G H33G 109.8 . . ?
C32G C33G H33G 109.8 . . ?
H33F C33G H33G 108.2 . . ?
C33G C34G H34D 113.4 . . ?
C33G C34G H34E 113.4 . . ?
H34D C34G H34E 105.3 . . ?
C33G C34G H34F 113.4 . . ?
H34D C34G H34F 105.3 . . ?
H34E C34G H34F 105.3 . . ?
N32 C31H C32H 109.6(12) . . ?
N32 C31H H31G 109.7 . . ?
C32H C31H H31G 109.7 . . ?
N32 C31H H31H 109.7 . . ?
C32H C31H H31H 109.8 . . ?
H31G C31H H31H 108.2 . . ?
C31H C32H C33H 109.4(15) . . ?
C31H C32H H32G 109.8 . . ?
C33H C32H H32G 109.8 . . ?
C31H C32H H32H 109.8 . . ?
C33H C32H H32H 109.8 . . ?
H32G C32H H32H 108.2 . . ?
C34H C33H C32H 109.6(17) . . ?
C34H C33H H33H 109.8 . . ?
C32H C33H H33H 109.7 . . ?
C34H C33H H33I 109.8 . . ?
C32H C33H H33I 109.7 . . ?
H33H C33H H33I 108.2 . . ?
C33H C34H H34G 110.6 . . ?
C33H C34H H34H 110.6 . . ?
H34G C34H H34H 108.3 . . ?
C33H C34H H34I 110.6 . . ?
H34G C34H H34I 108.3 . . ?
H34H C34H H34I 108.3 . . ?
C31I N33 C31J 110.5(9) . . ?
C31I N33 C31L 109.7(10) . . ?
C31J N33 C31L 109.8(10) . . ?
C31I N33 C31K 109.3(10) . . ?
C31J N33 C31K 108.9(10) . . ?
C31L N33 C31K 108.7(9) . . ?
N33 C31I C32I 110.9(12) . . ?
N33 C31I H31I 109.5 . . ?
C32I C31I H31I 109.5 . . ?
N33 C31I H31J 109.4 . . ?
C32I C31I H31J 109.4 . . ?
H31I C31I H31J 108.0 . . ?
C31I C32I C33I 109.0(15) . . ?
C31I C32I H32I 109.9 . . ?
C33I C32I H32I 109.9 . . ?
C31I C32I H32J 109.8 . . ?
C33I C32I H32J 109.9 . . ?
H32I C32I H32J 108.3 . . ?
C34I C33I C32I 109.9(17) . . ?
C34I C33I H33J 109.7 . . ?
C32I C33I H33J 109.7 . . ?
C34I C33I H33K 109.7 . . ?
C32I C33I H33K 109.7 . . ?
H33J C33I H33K 108.2 . . ?
C33I C34I H34J 109.5 . . ?
C33I C34I H34K 109.5 . . ?
H34J C34I H34K 109.5 . . ?
C33I C34I H34L 109.5 . . ?
H34J C34I H34L 109.5 . . ?
H34K C34I H34L 109.5 . . ?
N33 C31J C32J 110.8(12) . . ?
N33 C31J H31K 109.5 . . ?
C32J C31J H31K 109.5 . . ?
N33 C31J H31L 109.5 . . ?
C32J C31J H31L 109.5 . . ?
H31K C31J H31L 108.1 . . ?
C31J C32J C33J 109.1(15) . . ?
C31J C32J H32K 109.9 . . ?
C33J C32J H32K 109.9 . . ?
C31J C32J H32L 109.9 . . ?
C33J C32J H32L 109.8 . . ?
H32K C32J H32L 108.3 . . ?
C34J C33J C32J 109.8(18) . . ?
C34J C33J H33L 109.7 . . ?
C32J C33J H33L 109.7 . . ?
C34J C33J H33M 109.8 . . ?
C32J C33J H33M 109.7 . . ?
H33L C33J H33M 108.2 . . ?
C33J C34J H34M 109.5 . . ?
C33J C34J H34N 109.5 . . ?
H34M C34J H34N 109.5 . . ?
C33J C34J H34O 109.4 . . ?
H34M C34J H34O 109.5 . . ?
H34N C34J H34O 109.5 . . ?
N33 C31K C32K 110.0(12) . . ?
N33 C31K H31M 109.7 . . ?
C32K C31K H31M 109.6 . . ?
N33 C31K H31N 109.7 . . ?
C32K C31K H31N 109.7 . . ?
H31M C31K H31N 108.2 . . ?
C31K C32K C33K 110.1(16) . . ?
C31K C32K H32M 109.6 . . ?
C33K C32K H32M 109.6 . . ?
C31K C32K H32N 109.7 . . ?
C33K C32K H32N 109.7 . . ?
H32M C32K H32N 108.2 . . ?
C32K C33K H33N 109.4 . . ?
C32K C33K H33O 109.5 . . ?
H33N C33K H33O 109.5 . . ?
C32K C33K H33P 109.5 . . ?
H33N C33K H33P 109.5 . . ?
H33O C33K H33P 109.5 . . ?
N33 C31L C32L 110.3(11) . . ?
N33 C31L H31O 109.6 . . ?
C32L C31L H31O 109.6 . . ?
N33 C31L H31P 109.6 . . ?
C32L C31L H31P 109.6 . . ?
H31O C31L H31P 108.1 . . ?
C31L C32L C33L 109.3(15) . . ?
C31L C32L H32O 109.8 . . ?
C33L C32L H32O 109.8 . . ?
C31L C32L H32P 109.8 . . ?
C33L C32L H32P 109.8 . . ?
H32O C32L H32P 108.3 . . ?
C34L C33L C32L 110.0(18) . . ?
C34L C33L H33Q 109.7 . . ?
C32L C33L H33Q 109.7 . . ?
C34L C33L H33R 109.6 . . ?
C32L C33L H33R 109.7 . . ?
H33Q C33L H33R 108.2 . . ?
C33L C34L H34P 109.5 . . ?
C33L C34L H34Q 109.5 . . ?
H34P C34L H34Q 109.5 . . ?
C33L C34L H34R 109.4 . . ?
H34P C34L H34R 109.5 . . ?
H34Q C34L H34R 109.5 . . ?
 
_refine_diff_density_max    1.838
_refine_diff_density_min   -0.562
_refine_diff_density_rms    0.078



