 
data_CH035_p21c
 
_audit_creation_method            'SHELXL-2019/1'
_shelx_SHELXL_version_number      '2019/1'
_chemical_name_systematic
;
 PCl2{NH[3,5-C6H2(iPr)3]2C6H3}*hex
;
_publ_contact_author
;
 Prof. J. M. Goicoechea           
 Department of Chemistry
 Indiana University 
 800 East Kirkwood Ave.
 Bloomington, IN
 47401
 USA
;   
_publ_contact_author_phone      '+1 (812) 322-3727'
_contact_author_fax             '+1 (812) 855-8300'
_publ_contact_author_email      'jgoicoec@iu.edu'
_chemical_name_common           .
_chemical_melting_point         .
_chemical_formula_moiety          
 'C78 H101 Cl2 N P, C6 H14'
_chemical_formula_sum
 'C84 H115 Cl2 N P' 
_chemical_formula_weight          1240.63

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'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.2955   0.4335
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_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+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    12.7686(2)
_cell_length_b                    18.4116(3)
_cell_length_c                    32.9514(6)
_cell_angle_alpha                 90
_cell_angle_beta                  92.0540(10)
_cell_angle_gamma                 90
_cell_volume                      7741.6(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     153(2)
_cell_measurement_reflns_used     15386
_cell_measurement_theta_min       3.5530
_cell_measurement_theta_max       76.3140
 
_exptl_crystal_description        'plate'
_exptl_crystal_colour             'colourless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.064          
_exptl_crystal_F_000              2700
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.220
_exptl_crystal_size_mid           0.180
_exptl_crystal_size_min           0.020
_exptl_absorpt_coefficient_mu     1.248
_shelx_estimated_absorpt_T_min    0.771
_shelx_estimated_absorpt_T_max    0.975
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.84450
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       153(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    'micro-focus sealed X-ray tube'
_diffrn_source_type               'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method        'ω scans'
_diffrn_detector                  'CCD plate'
_diffrn_detector_type             Atlas
_diffrn_detector_area_resol_mean  10.5035
_diffrn_reflns_number             63407
_diffrn_reflns_av_unetI/netI      0.0517
_diffrn_reflns_av_R_equivalents   0.0616
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -23
_diffrn_reflns_limit_k_max        23
_diffrn_reflns_limit_l_min        -40
_diffrn_reflns_limit_l_max        41
_diffrn_reflns_theta_min          3.601
_diffrn_reflns_theta_max          76.567
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.985
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.985
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.985
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              16035
_reflns_number_gt                 11325
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_cell_refinement        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction         'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.1264P)²+5.0227P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      dual
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          16035
_refine_ls_number_parameters      862
_refine_ls_number_restraints      526
_refine_ls_R_factor_all           0.1035
_refine_ls_R_factor_gt            0.0741
_refine_ls_wR_factor_ref          0.2323
_refine_ls_wR_factor_gt           0.2029
_refine_ls_goodness_of_fit_ref    1.032
_refine_ls_restrained_S_all       1.022
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
P1 P 0.53275(6) 0.15627(5) 0.09811(2) 0.04167(19) Uani 1 1 d . . . . .
Cl1 Cl 0.53288(8) 0.04600(5) 0.09006(4) 0.0671(3) Uani 1 1 d . . . . .
Cl2 Cl 0.46345(8) 0.18226(6) 0.04174(3) 0.0649(3) Uani 1 1 d . . . . .
N1 N 0.6599(2) 0.17559(13) 0.09083(7) 0.0346(5) Uani 1 1 d . . . . .
H1N H 0.680(3) 0.1679(19) 0.0694(12) 0.034(9) Uiso 1 1 d . . . . .
C1 C 0.70593(19) 0.23342(13) 0.11424(7) 0.0252(5) Uani 1 1 d . . . . .
C2 C 0.7045(2) 0.22815(14) 0.15678(7) 0.0276(5) Uani 1 1 d . . . . .
C3 C 0.7337(3) 0.28857(16) 0.17990(8) 0.0381(6) Uani 1 1 d . . . . .
H3 H 0.729861 0.286605 0.208617 0.046 Uiso 1 1 calc R U . . .
C4 C 0.7681(3) 0.35143(17) 0.16169(9) 0.0461(7) Uani 1 1 d . . . . .
H4 H 0.785760 0.392763 0.177787 0.055 Uiso 1 1 calc R U . . .
C5 C 0.7769(3) 0.35401(15) 0.11976(8) 0.0381(6) Uani 1 1 d . . . . .
H5 H 0.804752 0.396218 0.107535 0.046 Uiso 1 1 calc R U . . .
C6 C 0.7455(2) 0.29552(14) 0.09551(7) 0.0278(5) Uani 1 1 d . . . . .
C7 C 0.68011(19) 0.15914(14) 0.17799(7) 0.0260(5) Uani 1 1 d . . . . .
C8 C 0.59988(19) 0.15570(14) 0.20552(7) 0.0260(5) Uani 1 1 d . . . . .
H8 H 0.554603 0.196192 0.208355 0.031 Uiso 1 1 calc R U . . .
C9 C 0.58501(18) 0.09365(14) 0.22901(7) 0.0259(5) Uani 1 1 d . . . . .
C10 C 0.65268(19) 0.03473(14) 0.22493(7) 0.0267(5) Uani 1 1 d . . . . .
H10 H 0.643959 -0.007294 0.241190 0.032 Uiso 1 1 calc R U . . .
C11 C 0.73314(18) 0.03674(14) 0.19722(7) 0.0264(5) Uani 1 1 d . . . . .
C12 C 0.74548(19) 0.09882(14) 0.17373(7) 0.0273(5) Uani 1 1 d . . . . .
H12 H 0.799119 0.100244 0.154494 0.033 Uiso 1 1 calc R U . . .
C13 C 0.50146(18) 0.09330(14) 0.25954(8) 0.0283(5) Uani 1 1 d . . . . .
C14 C 0.5188(2) 0.13064(15) 0.29620(8) 0.0315(5) Uani 1 1 d . . . . .
C15 C 0.4386(3) 0.13342(18) 0.32404(9) 0.0434(7) Uani 1 1 d . . . . .
H15 H 0.450713 0.158760 0.348886 0.052 Uiso 1 1 calc R U . . .
C16 C 0.3440(3) 0.1011(2) 0.31674(12) 0.0525(9) Uani 1 1 d . . . . .
C17 C 0.3281(2) 0.0628(2) 0.28061(14) 0.0555(10) Uani 1 1 d . . . . .
H17 H 0.262734 0.039395 0.275457 0.067 Uiso 1 1 calc R U . . .
C18 C 0.4062(2) 0.05768(16) 0.25124(11) 0.0403(6) Uani 1 1 d . . . . .
C19 C 0.6226(2) 0.16703(16) 0.30705(8) 0.0346(6) Uani 1 1 d . . . . .
H19 H 0.668581 0.160396 0.283408 0.042 Uiso 1 1 calc R U . . .
C20 C 0.6098(3) 0.2482(2) 0.3133(2) 0.0798(15) Uani 1 1 d . . . . .
H20A H 0.678971 0.270704 0.317285 0.120 Uiso 1 1 calc R U . . .
H20B H 0.568404 0.256865 0.337327 0.120 Uiso 1 1 calc R U . . .
H20C H 0.573769 0.269479 0.289394 0.120 Uiso 1 1 calc R U . . .
C21 C 0.6786(3) 0.1327(3) 0.34367(14) 0.0708(12) Uani 1 1 d . . . . .
H21A H 0.745355 0.157704 0.349157 0.106 Uiso 1 1 calc R U . . .
H21B H 0.691782 0.081298 0.338133 0.106 Uiso 1 1 calc R U . . .
H21C H 0.634727 0.137015 0.367363 0.106 Uiso 1 1 calc R U . . .
C22 C 0.2585(4) 0.1098(3) 0.34777(17) 0.0819(16) Uani 1 1 d . . . . .
H22 H 0.297121 0.137684 0.369635 0.098 Uiso 1 1 calc R U . . .
C23 C 0.1799(3) 0.1624(2) 0.33466(12) 0.0552(9) Uani 1 1 d . . . . .
H23A H 0.131796 0.170977 0.356675 0.083 Uiso 1 1 calc R U . . .
H23B H 0.140523 0.143581 0.310829 0.083 Uiso 1 1 calc R U . . .
H23C H 0.214147 0.208049 0.327609 0.083 Uiso 1 1 calc R U . . .
C24 C 0.2315(4) 0.0480(3) 0.36858(15) 0.0830(17) Uani 1 1 d . . . . .
H24A H 0.160317 0.039382 0.374547 0.100 Uiso 1 1 calc R U . . .
H24B H 0.284002 0.014137 0.376959 0.100 Uiso 1 1 calc R U . . .
C25 C 0.3852(2) 0.0178(2) 0.21166(13) 0.0551(9) Uani 1 1 d . . . . .
H25 H 0.454661 0.009621 0.199298 0.066 Uiso 1 1 calc R U . . .
C26 C 0.3201(4) 0.0629(4) 0.18177(17) 0.0926(18) Uani 1 1 d . . . . .
H26A H 0.316948 0.038649 0.155281 0.139 Uiso 1 1 calc R U . . .
H26B H 0.352068 0.110946 0.179048 0.139 Uiso 1 1 calc R U . . .
H26C H 0.248994 0.068272 0.191650 0.139 Uiso 1 1 calc R U . . .
C27 C 0.3370(7) -0.0563(3) 0.2181(3) 0.127(3) Uani 1 1 d . . . . .
H27A H 0.333559 -0.082898 0.192322 0.190 Uiso 1 1 calc R U . . .
H27B H 0.266129 -0.050513 0.228120 0.190 Uiso 1 1 calc R U . . .
H27C H 0.380094 -0.083564 0.238066 0.190 Uiso 1 1 calc R U . . .
C28 C 0.81002(18) -0.02471(15) 0.19477(8) 0.0291(5) Uani 1 1 d . . . . .
C29 C 0.9013(2) -0.02283(17) 0.21994(9) 0.0360(6) Uani 1 1 d . . . . .
C30 C 0.9739(2) -0.07944(19) 0.21646(10) 0.0428(7) Uani 1 1 d . . . . .
H30 H 1.035955 -0.078573 0.233219 0.051 Uiso 1 1 calc R U . . .
C31 C 0.9586(2) -0.13636(18) 0.18966(10) 0.0424(7) Uani 1 1 d . . . . .
C32 C 0.8672(2) -0.13681(16) 0.16538(9) 0.0363(6) Uani 1 1 d . . . . .
H32 H 0.855833 -0.175363 0.146581 0.044 Uiso 1 1 calc R U . . .
C33 C 0.79195(19) -0.08239(14) 0.16784(8) 0.0299(5) Uani 1 1 d . . . . .
C34 C 0.9226(2) 0.0385(2) 0.24972(10) 0.0475(8) Uani 1 1 d . . . . .
H34 H 0.857592 0.068697 0.250354 0.057 Uiso 1 1 calc R U . . .
C35 C 0.9463(5) 0.0117(3) 0.29279(13) 0.0821(14) Uani 1 1 d . . . . .
H35A H 0.952470 0.053408 0.311227 0.123 Uiso 1 1 calc R U . . .
H35B H 1.012241 -0.015510 0.293615 0.123 Uiso 1 1 calc R U . . .
H35C H 0.889328 -0.019902 0.301242 0.123 Uiso 1 1 calc R U . . .
C36 C 1.0107(4) 0.0877(3) 0.23581(15) 0.0773(13) Uani 1 1 d . . . . .
H36A H 1.020526 0.127958 0.255048 0.116 Uiso 1 1 calc R U . . .
H36B H 0.992211 0.107119 0.208798 0.116 Uiso 1 1 calc R U . . .
H36C H 1.075726 0.059698 0.234670 0.116 Uiso 1 1 calc R U . . .
C37 C 1.0374(3) -0.1979(2) 0.18512(13) 0.0558(9) Uani 1 1 d . . . . .
H37 H 0.994360 -0.241995 0.178576 0.067 Uiso 1 1 calc R U . . .
C38 C 1.0981(4) -0.2160(3) 0.22280(14) 0.0781(15) Uani 1 1 d . . . . .
H38A H 1.141413 -0.258954 0.218165 0.117 Uiso 1 1 calc R U . . .
H38B H 1.049812 -0.226190 0.244557 0.117 Uiso 1 1 calc R U . . .
H38C H 1.143224 -0.174959 0.230663 0.117 Uiso 1 1 calc R U . . .
C39 C 1.1025(4) -0.1866(3) 0.14963(12) 0.0847(18) Uani 1 1 d . . . . .
H39A H 1.149927 -0.227949 0.146812 0.127 Uiso 1 1 calc R U . . .
H39B H 1.143621 -0.141961 0.153386 0.127 Uiso 1 1 calc R U . . .
H39C H 1.057227 -0.182216 0.125103 0.127 Uiso 1 1 calc R U . . .
C40 C 0.6891(2) -0.08777(16) 0.14277(9) 0.0350(6) Uani 1 1 d . . . . .
H40 H 0.659166 -0.037616 0.141083 0.042 Uiso 1 1 calc R U . . .
C41 C 0.6112(3) -0.1338(3) 0.16447(15) 0.0721(12) Uani 1 1 d . . . . .
H41A H 0.543507 -0.132537 0.149521 0.108 Uiso 1 1 calc R U . . .
H41B H 0.602943 -0.114871 0.191958 0.108 Uiso 1 1 calc R U . . .
H41C H 0.636609 -0.184009 0.166036 0.108 Uiso 1 1 calc R U . . .
C42 C 0.7018(3) -0.1133(3) 0.09964(12) 0.0641(11) Uani 1 1 d . . . . .
H42A H 0.633055 -0.115065 0.085464 0.096 Uiso 1 1 calc R U . . .
H42B H 0.733141 -0.161940 0.099912 0.096 Uiso 1 1 calc R U . . .
H42C H 0.747496 -0.079609 0.085566 0.096 Uiso 1 1 calc R U . . .
C43 C 0.75650(19) 0.29887(14) 0.05086(7) 0.0266(5) Uani 1 1 d . . . . .
C44 C 0.71372(19) 0.35631(13) 0.02772(7) 0.0265(5) Uani 1 1 d . . . . .
H44 H 0.679567 0.395171 0.040841 0.032 Uiso 1 1 calc R U . . .
C45 C 0.72099(19) 0.35677(13) -0.01453(7) 0.0264(5) Uani 1 1 d . . . . .
C46 C 0.77270(19) 0.29981(14) -0.03339(7) 0.0265(5) Uani 1 1 d . . . . .
H46 H 0.777362 0.299864 -0.062097 0.032 Uiso 1 1 calc R U . . .
C47 C 0.81764(18) 0.24284(13) -0.01092(7) 0.0253(5) Uani 1 1 d . . . . .
C48 C 0.80944(18) 0.24368(13) 0.03102(7) 0.0257(5) Uani 1 1 d . . . . .
H48 H 0.840779 0.205579 0.046649 0.031 Uiso 1 1 calc R U . . .
C49 C 0.6700(2) 0.41556(14) -0.03968(7) 0.0267(5) Uani 1 1 d . . . . .
C50 C 0.5600(2) 0.41568(14) -0.04573(8) 0.0295(5) Uani 1 1 d . . . . .
C51 C 0.5142(2) 0.46865(16) -0.07098(9) 0.0362(6) Uani 1 1 d . . . . .
H51 H 0.440163 0.468886 -0.075187 0.043 Uiso 1 1 calc R U . . .
C52 C 0.5732(2) 0.52106(16) -0.09018(9) 0.0364(6) Uani 1 1 d . . . . .
C53 C 0.6811(2) 0.52097(15) -0.08314(8) 0.0332(5) Uani 1 1 d . . . . .
H53 H 0.722318 0.556873 -0.095738 0.040 Uiso 1 1 calc R U . . .
C54 C 0.7305(2) 0.46905(14) -0.05785(8) 0.0297(5) Uani 1 1 d . . . . .
C55 C 0.4912(2) 0.35767(16) -0.02693(8) 0.0334(5) Uani 1 1 d . . . . .
H55 H 0.528851 0.340169 -0.001655 0.040 Uiso 1 1 calc R U . . .
C56 C 0.3844(3) 0.3868(2) -0.01456(11) 0.0483(8) Uani 1 1 d . . . . .
H56A H 0.348346 0.349618 0.000998 0.072 Uiso 1 1 calc R U . . .
H56B H 0.341910 0.399017 -0.038974 0.072 Uiso 1 1 calc R U . . .
H56C H 0.394675 0.430384 0.002181 0.072 Uiso 1 1 calc R U . . .
C57 C 0.4782(3) 0.29270(18) -0.05533(10) 0.0453(7) Uani 1 1 d . . . . .
H57A H 0.436696 0.255141 -0.042290 0.068 Uiso 1 1 calc R U . . .
H57B H 0.547363 0.273091 -0.061283 0.068 Uiso 1 1 calc R U . . .
H57C H 0.442309 0.308091 -0.080665 0.068 Uiso 1 1 calc R U . . .
C58 C 0.5191(3) 0.57674(18) -0.11796(11) 0.0466(7) Uani 1 1 d . . . . .
H58 H 0.441921 0.569355 -0.115859 0.056 Uiso 1 1 calc R U . . .
C59 C 0.5424(4) 0.6537(2) -0.10508(13) 0.0605(10) Uani 1 1 d . . . . .
H59A H 0.504819 0.687326 -0.123449 0.091 Uiso 1 1 calc R U . . .
H59B H 0.617942 0.662616 -0.106097 0.091 Uiso 1 1 calc R U . . .
H59C H 0.519682 0.661130 -0.077294 0.091 Uiso 1 1 calc R U . . .
C60 C 0.5449(4) 0.5644(2) -0.16206(11) 0.0584(10) Uani 1 1 d . . . . .
H60A H 0.503955 0.598049 -0.179370 0.088 Uiso 1 1 calc R U . . .
H60B H 0.527469 0.514306 -0.169751 0.088 Uiso 1 1 calc R U . . .
H60C H 0.619780 0.572910 -0.165529 0.088 Uiso 1 1 calc R U . . .
C61 C 0.8489(2) 0.47433(16) -0.04981(9) 0.0353(6) Uani 1 1 d . . . . .
H61 H 0.870648 0.432344 -0.032199 0.042 Uiso 1 1 calc R U . . .
C62 C 0.9089(3) 0.4691(3) -0.08895(12) 0.0584(10) Uani 1 1 d . . . . .
H62A H 0.984361 0.470254 -0.082452 0.088 Uiso 1 1 calc R U . . .
H62B H 0.889921 0.510169 -0.106651 0.088 Uiso 1 1 calc R U . . .
H62C H 0.890877 0.423512 -0.102883 0.088 Uiso 1 1 calc R U . . .
C63 C 0.8761(3) 0.5441(2) -0.02648(14) 0.0592(10) Uani 1 1 d . . . . .
H63A H 0.952144 0.547104 -0.021718 0.089 Uiso 1 1 calc R U . . .
H63B H 0.841615 0.543696 -0.000383 0.089 Uiso 1 1 calc R U . . .
H63C H 0.851845 0.586208 -0.042416 0.089 Uiso 1 1 calc R U . . .
C64 C 0.87014(19) 0.18006(14) -0.03065(7) 0.0259(5) Uani 1 1 d . . . . .
C65 C 0.9795(2) 0.17842(16) -0.03373(8) 0.0334(6) Uani 1 1 d . . . . .
C66 C 1.0252(2) 0.11855(18) -0.05148(9) 0.0405(7) Uani 1 1 d . . . . .
H66 H 1.099198 0.117431 -0.053606 0.049 Uiso 1 1 calc R U . . .
C67 C 0.9665(2) 0.06015(17) -0.06627(9) 0.0386(6) Uani 1 1 d . . . . .
C68 C 0.8590(2) 0.06197(16) -0.06186(9) 0.0370(6) Uani 1 1 d . . . . .
H68 H 0.817994 0.021718 -0.071007 0.044 Uiso 1 1 calc R U . . .
C69 C 0.8092(2) 0.12081(15) -0.04446(8) 0.0304(5) Uani 1 1 d . . . . .
C70 C 1.0475(2) 0.2420(2) -0.01977(10) 0.0460(7) Uani 1 1 d . . . . .
H70 H 1.006514 0.271778 -0.000550 0.055 Uiso 1 1 calc R U . . .
C71 C 1.0741(4) 0.2895(2) -0.05509(15) 0.0680(11) Uani 1 1 d . . . . .
H71A H 1.117262 0.330324 -0.045364 0.102 Uiso 1 1 calc R U . . .
H71B H 1.009318 0.307965 -0.068201 0.102 Uiso 1 1 calc R U . . .
H71C H 1.112877 0.261044 -0.074706 0.102 Uiso 1 1 calc R U . . .
C72 C 1.1494(3) 0.2176(3) 0.00267(15) 0.0738(13) Uani 1 1 d . . . . .
H72A H 1.184904 0.259999 0.014711 0.111 Uiso 1 1 calc R U . . .
H72B H 1.195360 0.194140 -0.016579 0.111 Uiso 1 1 calc R U . . .
H72C H 1.132625 0.183113 0.024150 0.111 Uiso 1 1 calc R U . . .
C73 C 1.0222(3) -0.0028(2) -0.08632(12) 0.0541(9) Uani 1 1 d D . . . .
H73 H 1.075139 0.022296 -0.103029 0.065 Uiso 0.780(12) 1 calc R U P A 1
H73D H 1.096028 0.010279 -0.092385 0.065 Uiso 0.220(12) 1 calc R U P A 2
C74 C 0.9591(18) -0.0433(8) -0.1168(4) 0.074(3) Uani 0.780(12) 1 d D . P A 1
H74A H 1.005079 -0.074258 -0.132530 0.112 Uiso 0.780(12) 1 calc R U P A 1
H74B H 0.922239 -0.009045 -0.135054 0.112 Uiso 0.780(12) 1 calc R U P A 1
H74C H 0.907951 -0.073524 -0.103157 0.112 Uiso 0.780(12) 1 calc R U P A 1
C75 C 1.0881(7) -0.0459(4) -0.05733(19) 0.076(2) Uani 0.780(12) 1 d D . P A 1
H75A H 1.129967 -0.080778 -0.072326 0.114 Uiso 0.780(12) 1 calc R U P A 1
H75B H 1.043127 -0.072166 -0.038824 0.114 Uiso 0.780(12) 1 calc R U P A 1
H75C H 1.134886 -0.013371 -0.041655 0.114 Uiso 0.780(12) 1 calc R U P A 1
C74D C 0.965(7) -0.030(3) -0.1230(15) 0.074(3) Uani 0.220(12) 1 d D . P A 2
H74D H 0.993534 -0.076638 -0.130932 0.112 Uiso 0.220(12) 1 calc R U P A 2
H74E H 0.971880 0.005265 -0.145165 0.112 Uiso 0.220(12) 1 calc R U P A 2
H74F H 0.890362 -0.035351 -0.117191 0.112 Uiso 0.220(12) 1 calc R U P A 2
C75D C 1.019(3) -0.0652(11) -0.0546(6) 0.076(2) Uani 0.220(12) 1 d D . P A 2
H75D H 1.033525 -0.111551 -0.067830 0.114 Uiso 0.220(12) 1 calc R U P A 2
H75E H 0.948966 -0.067084 -0.043137 0.114 Uiso 0.220(12) 1 calc R U P A 2
H75F H 1.071396 -0.056297 -0.032801 0.114 Uiso 0.220(12) 1 calc R U P A 2
C76 C 0.6901(2) 0.11955(18) -0.04119(10) 0.0404(6) Uani 1 1 d . . . . .
H76 H 0.669330 0.164672 -0.026610 0.049 Uiso 1 1 calc R U . . .
C77 C 0.6360(3) 0.1210(2) -0.08318(12) 0.0551(9) Uani 1 1 d . . . . .
H77A H 0.559819 0.121960 -0.080367 0.083 Uiso 1 1 calc R U . . .
H77B H 0.655376 0.077478 -0.098319 0.083 Uiso 1 1 calc R U . . .
H77C H 0.657881 0.164377 -0.097845 0.083 Uiso 1 1 calc R U . . .
C78 C 0.6538(3) 0.0548(2) -0.01651(14) 0.0624(10) Uani 1 1 d . . . . .
H78A H 0.578496 0.059037 -0.012240 0.094 Uiso 1 1 calc R U . . .
H78B H 0.691970 0.054049 0.009830 0.094 Uiso 1 1 calc R U . . .
H78C H 0.667673 0.009814 -0.031242 0.094 Uiso 1 1 calc R U . . .
C1S C 0.6522(18) -0.230(4) 0.2682(17) 0.086(3) Uani 0.295(3) 1 d D U P B 1
H1S1 H 0.625808 -0.218848 0.295034 0.130 Uiso 0.295(3) 1 calc R U P B 1
H1S2 H 0.624809 -0.277515 0.259187 0.130 Uiso 0.295(3) 1 calc R U P B 1
H1S3 H 0.629131 -0.192690 0.248783 0.130 Uiso 0.295(3) 1 calc R U P B 1
C2S C 0.7690(15) -0.2328(16) 0.2706(6) 0.092(2) Uani 0.295(3) 1 d D U P B 1
H2S1 H 0.792360 -0.281692 0.262341 0.110 Uiso 0.295(3) 1 calc R U P B 1
H2S2 H 0.796699 -0.197255 0.251169 0.110 Uiso 0.295(3) 1 calc R U P B 1
C3S C 0.8116(18) -0.218(2) 0.3095(7) 0.129(2) Uani 0.295(3) 1 d D U P B 1
H3S1 H 0.773972 -0.248756 0.328580 0.155 Uiso 0.295(3) 1 calc R U P B 1
H3S2 H 0.791929 -0.166828 0.315636 0.155 Uiso 0.295(3) 1 calc R U P B 1
C4S C 0.9216(16) -0.2243(19) 0.3202(6) 0.129(2) Uani 0.295(3) 1 d D U P B 1
H4S1 H 0.952077 -0.256243 0.299545 0.155 Uiso 0.295(3) 1 calc R U P B 1
H4S2 H 0.952876 -0.175663 0.316636 0.155 Uiso 0.295(3) 1 calc R U P B 1
C5S C 0.958(2) -0.249(2) 0.3566(7) 0.134(3) Uani 0.295(3) 1 d D U P B 1
H5S1 H 1.032489 -0.235047 0.358836 0.161 Uiso 0.295(3) 1 calc R U P B 1
H5S2 H 0.955831 -0.302550 0.354876 0.161 Uiso 0.295(3) 1 calc R U P B 1
C6S C 0.913(2) -0.230(3) 0.3963(7) 0.134(3) Uani 0.295(3) 1 d D U P B 1
H6S1 H 0.929057 -0.179220 0.402864 0.202 Uiso 0.295(3) 1 calc R U P B 1
H6S2 H 0.943102 -0.261638 0.417496 0.202 Uiso 0.295(3) 1 calc R U P B 1
H6S3 H 0.836575 -0.236566 0.394552 0.202 Uiso 0.295(3) 1 calc R U P B 1
C1SD C 0.6476(12) -0.227(2) 0.2724(10) 0.086(3) Uani 0.505(3) 1 d D U P C 2
H1S4 H 0.640978 -0.258679 0.248695 0.130 Uiso 0.505(3) 1 calc R U P C 2
H1S5 H 0.586048 -0.195044 0.273270 0.130 Uiso 0.505(3) 1 calc R U P C 2
H1S6 H 0.652417 -0.256231 0.297198 0.130 Uiso 0.505(3) 1 calc R U P C 2
C2SD C 0.7429(8) -0.1820(8) 0.2697(4) 0.092(2) Uani 0.505(3) 1 d D U P C 2
H2S3 H 0.758615 -0.178253 0.240554 0.110 Uiso 0.505(3) 1 calc R U P C 2
H2S4 H 0.725034 -0.132521 0.278901 0.110 Uiso 0.505(3) 1 calc R U P C 2
C3SD C 0.8349(10) -0.2022(13) 0.2903(5) 0.129(2) Uani 0.505(3) 1 d D U P C 2
H3S3 H 0.888602 -0.165445 0.284112 0.155 Uiso 0.505(3) 1 calc R U P C 2
H3S4 H 0.857990 -0.248660 0.278455 0.155 Uiso 0.505(3) 1 calc R U P C 2
C4SD C 0.8367(13) -0.2113(13) 0.3338(4) 0.129(2) Uani 0.505(3) 1 d D U P C 2
H4S3 H 0.779716 -0.180550 0.344006 0.155 Uiso 0.505(3) 1 calc R U P C 2
H4S4 H 0.816526 -0.262271 0.338952 0.155 Uiso 0.505(3) 1 calc R U P C 2
C5SD C 0.9214(14) -0.1979(12) 0.3576(5) 0.134(3) Uani 0.505(3) 1 d D U P C 2
H5S3 H 0.916833 -0.145554 0.364203 0.161 Uiso 0.505(3) 1 calc R U P C 2
H5S4 H 0.981229 -0.202682 0.339488 0.161 Uiso 0.505(3) 1 calc R U P C 2
C6SD C 0.9565(14) -0.2326(15) 0.3955(5) 0.134(3) Uani 0.505(3) 1 d D U P C 2
H6S4 H 0.899099 -0.261411 0.406206 0.202 Uiso 0.505(3) 1 calc R U P C 2
H6S5 H 0.977875 -0.195334 0.415360 0.202 Uiso 0.505(3) 1 calc R U P C 2
H6S6 H 1.016145 -0.264488 0.390474 0.202 Uiso 0.505(3) 1 calc R U P C 2
C1SE C 0.695(2) -0.238(2) 0.2653(10) 0.086(3) Uani 0.200(3) 1 d D U P D 3
H1S7 H 0.652878 -0.274798 0.279271 0.130 Uiso 0.200(3) 1 calc R U P D 3
H1S8 H 0.691038 -0.247887 0.236050 0.130 Uiso 0.200(3) 1 calc R U P D 3
H1S9 H 0.666639 -0.189866 0.270617 0.130 Uiso 0.200(3) 1 calc R U P D 3
C2SE C 0.806(2) -0.242(2) 0.2807(8) 0.092(2) Uani 0.200(3) 1 d D U P D 3
H2S5 H 0.832578 -0.291755 0.274624 0.110 Uiso 0.200(3) 1 calc R U P D 3
H2S6 H 0.847334 -0.207838 0.264685 0.110 Uiso 0.200(3) 1 calc R U P D 3
C3SE C 0.829(3) -0.229(3) 0.3213(10) 0.129(2) Uani 0.200(3) 1 d D U P D 3
H3S5 H 0.760754 -0.225026 0.334321 0.155 Uiso 0.200(3) 1 calc R U P D 3
H3S6 H 0.860453 -0.179647 0.322414 0.155 Uiso 0.200(3) 1 calc R U P D 3
C4SE C 0.893(3) -0.273(2) 0.3476(9) 0.129(2) Uani 0.200(3) 1 d D U P D 3
H4S5 H 0.845538 -0.297139 0.366235 0.155 Uiso 0.200(3) 1 calc R U P D 3
H4S6 H 0.922600 -0.311390 0.330402 0.155 Uiso 0.200(3) 1 calc R U P D 3
C5SE C 0.976(3) -0.246(3) 0.3714(15) 0.134(3) Uani 0.200(3) 1 d D U P D 3
H5S5 H 1.035883 -0.236945 0.353880 0.161 Uiso 0.200(3) 1 calc R U P D 3
H5S6 H 0.998142 -0.284553 0.391154 0.161 Uiso 0.200(3) 1 calc R U P D 3
C6SE C 0.953(4) -0.179(2) 0.3942(13) 0.134(3) Uani 0.200(3) 1 d D U P D 3
H6S7 H 0.980368 -0.136804 0.379786 0.202 Uiso 0.200(3) 1 calc R U P D 3
H6S8 H 0.986015 -0.181432 0.421483 0.202 Uiso 0.200(3) 1 calc R U P D 3
H6S9 H 0.876867 -0.173695 0.396441 0.202 Uiso 0.200(3) 1 calc R U P D 3
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
P1 N1 1.688(3) . ?
P1 Cl1 2.0475(13) . ?
P1 Cl2 2.0843(11) . ?
N1 C1 1.429(3) . ?
N1 H1N 0.77(4) . ?
C1 C6 1.402(4) . ?
C1 C2 1.406(3) . ?
C2 C3 1.391(4) . ?
C2 C7 1.488(3) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 C43 1.484(3) . ?
C7 C8 1.394(3) . ?
C7 C12 1.399(3) . ?
C8 C9 1.397(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(3) . ?
C9 C13 1.492(3) . ?
C10 C11 1.399(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(4) . ?
C11 C28 1.502(3) . ?
C12 H12 0.9500 . ?
C13 C18 1.400(4) . ?
C13 C14 1.401(4) . ?
C14 C15 1.400(4) . ?
C14 C19 1.516(4) . ?
C15 C16 1.361(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(6) . ?
C16 C22 1.530(4) . ?
C17 C18 1.417(5) . ?
C17 H17 0.9500 . ?
C18 C25 1.512(5) . ?
C19 C21 1.518(4) . ?
C19 C20 1.519(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.378(6) . ?
C22 C23 1.449(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9500 . ?
C24 H24B 0.9500 . ?
C25 C26 1.514(7) . ?
C25 C27 1.516(7) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.398(4) . ?
C28 C29 1.407(4) . ?
C29 C30 1.402(4) . ?
C29 C34 1.515(4) . ?
C30 C31 1.380(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(4) . ?
C31 C37 1.526(4) . ?
C32 C33 1.393(4) . ?
C32 H32 0.9500 . ?
C33 C40 1.530(4) . ?
C34 C35 1.522(6) . ?
C34 C36 1.527(6) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.474(6) . ?
C37 C38 1.478(6) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.506(5) . ?
C40 C42 1.512(5) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.396(3) . ?
C43 C44 1.403(3) . ?
C44 C45 1.398(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(3) . ?
C45 C49 1.498(3) . ?
C46 C47 1.395(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(3) . ?
C47 C64 1.496(3) . ?
C48 H48 0.9500 . ?
C49 C54 1.399(4) . ?
C49 C50 1.413(4) . ?
C50 C51 1.397(4) . ?
C50 C55 1.528(4) . ?
C51 C52 1.391(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.388(4) . ?
C52 C58 1.523(4) . ?
C53 C54 1.403(4) . ?
C53 H53 0.9500 . ?
C54 C61 1.528(4) . ?
C55 C57 1.524(4) . ?
C55 C56 1.534(4) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.505(5) . ?
C58 C60 1.518(5) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.527(4) . ?
C61 C63 1.531(5) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.404(4) . ?
C64 C69 1.406(4) . ?
C65 C66 1.387(4) . ?
C65 C70 1.519(4) . ?
C66 C67 1.389(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.386(4) . ?
C67 C73 1.523(4) . ?
C68 C69 1.390(4) . ?
C68 H68 0.9500 . ?
C69 C76 1.529(4) . ?
C70 C71 1.504(6) . ?
C70 C72 1.540(5) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.468(8) . ?
C73 C74D 1.477(16) . ?
C73 C75 1.481(6) . ?
C73 C75D 1.555(16) . ?
C73 H73 1.0000 . ?
C73 H73D 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C74D H74D 0.9800 . ?
C74D H74E 0.9800 . ?
C74D H74F 0.9800 . ?
C75D H75D 0.9800 . ?
C75D H75E 0.9800 . ?
C75D H75F 0.9800 . ?
C76 C78 1.524(5) . ?
C76 C77 1.525(5) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C1S C2S 1.492(19) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.400(16) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.44(2) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.346(17) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S C6S 1.486(18) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C1SD C2SD 1.474(18) . ?
C1SD H1S4 0.9800 . ?
C1SD H1S5 0.9800 . ?
C1SD H1S6 0.9800 . ?
C2SD C3SD 1.387(14) . ?
C2SD H2S3 0.9900 . ?
C2SD H2S4 0.9900 . ?
C3SD C4SD 1.442(18) . ?
C3SD H3S3 0.9900 . ?
C3SD H3S4 0.9900 . ?
C4SD C5SD 1.335(14) . ?
C4SD H4S3 0.9900 . ?
C4SD H4S4 0.9900 . ?
C5SD C6SD 1.461(16) . ?
C5SD H5S3 0.9900 . ?
C5SD H5S4 0.9900 . ?
C6SD H6S4 0.9800 . ?
C6SD H6S5 0.9800 . ?
C6SD H6S6 0.9800 . ?
C1SE C2SE 1.500(19) . ?
C1SE H1S7 0.9800 . ?
C1SE H1S8 0.9800 . ?
C1SE H1S9 0.9800 . ?
C2SE C3SE 1.381(18) . ?
C2SE H2S5 0.9900 . ?
C2SE H2S6 0.9900 . ?
C3SE C4SE 1.42(2) . ?
C3SE H3S5 0.9900 . ?
C3SE H3S6 0.9900 . ?
C4SE C5SE 1.382(18) . ?
C4SE H4S5 0.9900 . ?
C4SE H4S6 0.9900 . ?
C5SE C6SE 1.490(19) . ?
C5SE H5S5 0.9900 . ?
C5SE H5S6 0.9900 . ?
C6SE H6S7 0.9800 . ?
C6SE H6S8 0.9800 . ?
C6SE H6S9 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
N1 P1 Cl1 100.68(10) . . ?
N1 P1 Cl2 101.82(10) . . ?
Cl1 P1 Cl2 96.57(5) . . ?
C1 N1 P1 117.35(19) . . ?
C1 N1 H1N 119(3) . . ?
P1 N1 H1N 116(3) . . ?
C6 C1 C2 120.9(2) . . ?
C6 C1 N1 121.2(2) . . ?
C2 C1 N1 117.8(2) . . ?
C3 C2 C1 118.5(2) . . ?
C3 C2 C7 118.8(2) . . ?
C1 C2 C7 122.5(2) . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 118.6(2) . . ?
C5 C6 C43 120.1(2) . . ?
C1 C6 C43 121.2(2) . . ?
C8 C7 C12 119.0(2) . . ?
C8 C7 C2 121.0(2) . . ?
C12 C7 C2 119.6(2) . . ?
C7 C8 C9 121.0(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 119.0(2) . . ?
C10 C9 C13 121.4(2) . . ?
C8 C9 C13 119.5(2) . . ?
C9 C10 C11 120.9(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 C28 120.1(2) . . ?
C10 C11 C28 120.8(2) . . ?
C11 C12 C7 121.0(2) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C18 C13 C14 120.5(2) . . ?
C18 C13 C9 120.5(2) . . ?
C14 C13 C9 119.0(2) . . ?
C15 C14 C13 119.1(3) . . ?
C15 C14 C19 118.9(3) . . ?
C13 C14 C19 122.0(2) . . ?
C16 C15 C14 122.3(3) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C17 118.3(3) . . ?
C15 C16 C22 119.1(4) . . ?
C17 C16 C22 122.7(4) . . ?
C16 C17 C18 122.3(3) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C13 C18 C17 117.6(3) . . ?
C13 C18 C25 121.4(3) . . ?
C17 C18 C25 121.0(3) . . ?
C14 C19 C21 112.7(3) . . ?
C14 C19 C20 111.7(3) . . ?
C21 C19 C20 110.6(3) . . ?
C14 C19 H19 107.2 . . ?
C21 C19 H19 107.2 . . ?
C20 C19 H19 107.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 121.1(4) . . ?
C24 C22 C16 116.3(4) . . ?
C23 C22 C16 112.0(3) . . ?
C24 C22 H22 101.0 . . ?
C23 C22 H22 101.0 . . ?
C16 C22 H22 101.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 120.0 . . ?
C22 C24 H24B 120.0 . . ?
H24A C24 H24B 120.0 . . ?
C18 C25 C26 111.8(3) . . ?
C18 C25 C27 112.1(5) . . ?
C26 C25 C27 111.6(5) . . ?
C18 C25 H25 107.0 . . ?
C26 C25 H25 107.0 . . ?
C27 C25 H25 107.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 120.5(2) . . ?
C33 C28 C11 120.9(2) . . ?
C29 C28 C11 118.6(2) . . ?
C30 C29 C28 118.0(3) . . ?
C30 C29 C34 120.2(3) . . ?
C28 C29 C34 121.8(3) . . ?
C31 C30 C29 122.6(3) . . ?
C31 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C30 C31 C32 117.9(3) . . ?
C30 C31 C37 123.3(3) . . ?
C32 C31 C37 118.8(3) . . ?
C31 C32 C33 121.9(3) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C28 119.0(2) . . ?
C32 C33 C40 120.2(3) . . ?
C28 C33 C40 120.7(2) . . ?
C29 C34 C35 112.8(3) . . ?
C29 C34 C36 111.4(3) . . ?
C35 C34 C36 110.4(3) . . ?
C29 C34 H34 107.3 . . ?
C35 C34 H34 107.3 . . ?
C36 C34 H34 107.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 113.9(3) . . ?
C39 C37 C31 111.4(3) . . ?
C38 C37 C31 114.4(3) . . ?
C39 C37 H37 105.4 . . ?
C38 C37 H37 105.4 . . ?
C31 C37 H37 105.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 111.5(3) . . ?
C41 C40 C33 110.4(3) . . ?
C42 C40 C33 114.1(2) . . ?
C41 C40 H40 106.8 . . ?
C42 C40 H40 106.8 . . ?
C33 C40 H40 106.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 118.7(2) . . ?
C48 C43 C6 119.9(2) . . ?
C44 C43 C6 121.4(2) . . ?
C45 C44 C43 120.5(2) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C44 119.2(2) . . ?
C46 C45 C49 119.9(2) . . ?
C44 C45 C49 120.8(2) . . ?
C47 C46 C45 121.3(2) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C48 C47 C46 118.4(2) . . ?
C48 C47 C64 119.4(2) . . ?
C46 C47 C64 122.2(2) . . ?
C47 C48 C43 121.9(2) . . ?
C47 C48 H48 119.0 . . ?
C43 C48 H48 119.0 . . ?
C54 C49 C50 120.0(2) . . ?
C54 C49 C45 120.7(2) . . ?
C50 C49 C45 119.3(2) . . ?
C51 C50 C49 118.6(2) . . ?
C51 C50 C55 119.7(2) . . ?
C49 C50 C55 121.7(2) . . ?
C52 C51 C50 122.2(3) . . ?
C52 C51 H51 118.9 . . ?
C50 C51 H51 118.9 . . ?
C53 C52 C51 118.3(2) . . ?
C53 C52 C58 121.8(3) . . ?
C51 C52 C58 119.9(3) . . ?
C52 C53 C54 121.5(3) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C49 C54 C53 119.3(2) . . ?
C49 C54 C61 121.9(2) . . ?
C53 C54 C61 118.8(2) . . ?
C57 C55 C50 110.6(2) . . ?
C57 C55 C56 111.1(3) . . ?
C50 C55 C56 113.1(2) . . ?
C57 C55 H55 107.3 . . ?
C50 C55 H55 107.3 . . ?
C56 C55 H55 107.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C60 111.3(3) . . ?
C59 C58 C52 112.5(3) . . ?
C60 C58 C52 111.4(3) . . ?
C59 C58 H58 107.1 . . ?
C60 C58 H58 107.1 . . ?
C52 C58 H58 107.1 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C54 111.9(2) . . ?
C62 C61 C63 111.4(3) . . ?
C54 C61 C63 110.2(2) . . ?
C62 C61 H61 107.7 . . ?
C54 C61 H61 107.7 . . ?
C63 C61 H61 107.7 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C69 120.0(2) . . ?
C65 C64 C47 120.7(2) . . ?
C69 C64 C47 119.2(2) . . ?
C66 C65 C64 118.9(3) . . ?
C66 C65 C70 119.7(2) . . ?
C64 C65 C70 121.4(2) . . ?
C65 C66 C67 122.2(3) . . ?
C65 C66 H66 118.9 . . ?
C67 C66 H66 118.9 . . ?
C68 C67 C66 118.0(3) . . ?
C68 C67 C73 122.9(3) . . ?
C66 C67 C73 119.1(3) . . ?
C67 C68 C69 122.1(3) . . ?
C67 C68 H68 119.0 . . ?
C69 C68 H68 119.0 . . ?
C68 C69 C64 118.8(2) . . ?
C68 C69 C76 119.2(2) . . ?
C64 C69 C76 122.0(2) . . ?
C71 C70 C65 110.8(3) . . ?
C71 C70 C72 109.3(3) . . ?
C65 C70 C72 112.7(3) . . ?
C71 C70 H70 108.0 . . ?
C65 C70 H70 108.0 . . ?
C72 C70 H70 108.0 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C75 117.0(7) . . ?
C74 C73 C67 115.5(10) . . ?
C74D C73 C67 113(4) . . ?
C75 C73 C67 113.1(3) . . ?
C74D C73 C75D 106(2) . . ?
C67 C73 C75D 104.2(9) . . ?
C74 C73 H73 102.9 . . ?
C75 C73 H73 102.9 . . ?
C67 C73 H73 102.9 . . ?
C74D C73 H73D 111.2 . . ?
C67 C73 H73D 111.2 . . ?
C75D C73 H73D 111.2 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C74D H74D 109.5 . . ?
C73 C74D H74E 109.5 . . ?
H74D C74D H74E 109.5 . . ?
C73 C74D H74F 109.5 . . ?
H74D C74D H74F 109.5 . . ?
H74E C74D H74F 109.5 . . ?
C73 C75D H75D 109.5 . . ?
C73 C75D H75E 109.5 . . ?
H75D C75D H75E 109.5 . . ?
C73 C75D H75F 109.5 . . ?
H75D C75D H75F 109.5 . . ?
H75E C75D H75F 109.5 . . ?
C78 C76 C77 111.2(3) . . ?
C78 C76 C69 111.8(3) . . ?
C77 C76 C69 110.8(3) . . ?
C78 C76 H76 107.6 . . ?
C77 C76 H76 107.6 . . ?
C69 C76 H76 107.6 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C1S 113(2) . . ?
C3S C2S H2S1 108.9 . . ?
C1S C2S H2S1 108.9 . . ?
C3S C2S H2S2 108.9 . . ?
C1S C2S H2S2 108.9 . . ?
H2S1 C2S H2S2 107.7 . . ?
C2S C3S C4S 123(2) . . ?
C2S C3S H3S1 106.5 . . ?
C4S C3S H3S1 106.5 . . ?
C2S C3S H3S2 106.5 . . ?
C4S C3S H3S2 106.5 . . ?
H3S1 C3S H3S2 106.5 . . ?
C5S C4S C3S 123(2) . . ?
C5S C4S H4S1 106.5 . . ?
C3S C4S H4S1 106.5 . . ?
C5S C4S H4S2 106.5 . . ?
C3S C4S H4S2 106.5 . . ?
H4S1 C4S H4S2 106.5 . . ?
C4S C5S C6S 125(2) . . ?
C4S C5S H5S1 106.1 . . ?
C6S C5S H5S1 106.1 . . ?
C4S C5S H5S2 106.1 . . ?
C6S C5S H5S2 106.1 . . ?
H5S1 C5S H5S2 106.3 . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C2SD C1SD H1S4 109.5 . . ?
C2SD C1SD H1S5 109.5 . . ?
H1S4 C1SD H1S5 109.5 . . ?
C2SD C1SD H1S6 109.5 . . ?
H1S4 C1SD H1S6 109.5 . . ?
H1S5 C1SD H1S6 109.5 . . ?
C3SD C2SD C1SD 120.4(17) . . ?
C3SD C2SD H2S3 107.2 . . ?
C1SD C2SD H2S3 107.2 . . ?
C3SD C2SD H2S4 107.2 . . ?
C1SD C2SD H2S4 107.2 . . ?
H2S3 C2SD H2S4 106.8 . . ?
C2SD C3SD C4SD 120.1(14) . . ?
C2SD C3SD H3S3 107.3 . . ?
C4SD C3SD H3S3 107.3 . . ?
C2SD C3SD H3S4 107.3 . . ?
C4SD C3SD H3S4 107.3 . . ?
H3S3 C3SD H3S4 106.9 . . ?
C5SD C4SD C3SD 123.1(15) . . ?
C5SD C4SD H4S3 106.6 . . ?
C3SD C4SD H4S3 106.6 . . ?
C5SD C4SD H4S4 106.6 . . ?
C3SD C4SD H4S4 106.6 . . ?
H4S3 C4SD H4S4 106.5 . . ?
C4SD C5SD C6SD 129.7(17) . . ?
C4SD C5SD H5S3 104.9 . . ?
C6SD C5SD H5S3 104.9 . . ?
C4SD C5SD H5S4 104.9 . . ?
C6SD C5SD H5S4 104.9 . . ?
H5S3 C5SD H5S4 105.8 . . ?
C5SD C6SD H6S4 109.5 . . ?
C5SD C6SD H6S5 109.5 . . ?
H6S4 C6SD H6S5 109.5 . . ?
C5SD C6SD H6S6 109.5 . . ?
H6S4 C6SD H6S6 109.5 . . ?
H6S5 C6SD H6S6 109.5 . . ?
C2SE C1SE H1S7 109.5 . . ?
C2SE C1SE H1S8 109.5 . . ?
H1S7 C1SE H1S8 109.5 . . ?
C2SE C1SE H1S9 109.5 . . ?
H1S7 C1SE H1S9 109.5 . . ?
H1S8 C1SE H1S9 109.5 . . ?
C3SE C2SE C1SE 119(2) . . ?
C3SE C2SE H2S5 107.6 . . ?
C1SE C2SE H2S5 107.6 . . ?
C3SE C2SE H2S6 107.6 . . ?
C1SE C2SE H2S6 107.6 . . ?
H2S5 C2SE H2S6 107.0 . . ?
C2SE C3SE C4SE 126(3) . . ?
C2SE C3SE H3S5 105.9 . . ?
C4SE C3SE H3S5 105.9 . . ?
C2SE C3SE H3S6 105.9 . . ?
C4SE C3SE H3S6 105.9 . . ?
H3S5 C3SE H3S6 106.2 . . ?
C5SE C4SE C3SE 124(3) . . ?
C5SE C4SE H4S5 106.3 . . ?
C3SE C4SE H4S5 106.3 . . ?
C5SE C4SE H4S6 106.3 . . ?
C3SE C4SE H4S6 106.3 . . ?
H4S5 C4SE H4S6 106.4 . . ?
C4SE C5SE C6SE 115(2) . . ?
C4SE C5SE H5S5 108.6 . . ?
C6SE C5SE H5S5 108.6 . . ?
C4SE C5SE H5S6 108.6 . . ?
C6SE C5SE H5S6 108.6 . . ?
H5S5 C5SE H5S6 107.6 . . ?
C5SE C6SE H6S7 109.5 . . ?
C5SE C6SE H6S8 109.5 . . ?
H6S7 C6SE H6S8 109.5 . . ?
C5SE C6SE H6S9 109.5 . . ?
H6S7 C6SE H6S9 109.5 . . ?
H6S8 C6SE H6S9 109.5 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
Cl1 P1 N1 C1 -145.77(18) . . . . ?
Cl2 P1 N1 C1 115.12(19) . . . . ?
P1 N1 C1 C6 -118.3(2) . . . . ?
P1 N1 C1 C2 57.9(3) . . . . ?
C6 C1 C2 C3 6.2(4) . . . . ?
N1 C1 C2 C3 -170.0(3) . . . . ?
C6 C1 C2 C7 -169.5(2) . . . . ?
N1 C1 C2 C7 14.3(4) . . . . ?
C1 C2 C3 C4 -3.0(4) . . . . ?
C7 C2 C3 C4 172.8(3) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C3 C4 C5 C6 3.9(5) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
C4 C5 C6 C43 -179.4(3) . . . . ?
C2 C1 C6 C5 -4.3(4) . . . . ?
N1 C1 C6 C5 171.8(3) . . . . ?
C2 C1 C6 C43 174.3(2) . . . . ?
N1 C1 C6 C43 -9.7(4) . . . . ?
C3 C2 C7 C8 59.6(3) . . . . ?
C1 C2 C7 C8 -124.7(3) . . . . ?
C3 C2 C7 C12 -113.4(3) . . . . ?
C1 C2 C7 C12 62.3(3) . . . . ?
C12 C7 C8 C9 0.8(4) . . . . ?
C2 C7 C8 C9 -172.3(2) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C7 C8 C9 C13 177.1(2) . . . . ?
C8 C9 C10 C11 -1.3(4) . . . . ?
C13 C9 C10 C11 -177.7(2) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C9 C10 C11 C28 176.1(2) . . . . ?
C10 C11 C12 C7 1.2(4) . . . . ?
C28 C11 C12 C7 -174.6(2) . . . . ?
C8 C7 C12 C11 -1.7(4) . . . . ?
C2 C7 C12 C11 171.4(2) . . . . ?
C10 C9 C13 C18 -81.3(3) . . . . ?
C8 C9 C13 C18 102.3(3) . . . . ?
C10 C9 C13 C14 100.2(3) . . . . ?
C8 C9 C13 C14 -76.2(3) . . . . ?
C18 C13 C14 C15 -1.6(4) . . . . ?
C9 C13 C14 C15 176.9(2) . . . . ?
C18 C13 C14 C19 177.3(3) . . . . ?
C9 C13 C14 C19 -4.3(4) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C19 C14 C15 C16 -178.9(3) . . . . ?
C14 C15 C16 C17 1.3(5) . . . . ?
C14 C15 C16 C22 -177.0(3) . . . . ?
C15 C16 C17 C18 -1.0(5) . . . . ?
C22 C16 C17 C18 177.2(3) . . . . ?
C14 C13 C18 C17 1.8(4) . . . . ?
C9 C13 C18 C17 -176.6(3) . . . . ?
C14 C13 C18 C25 179.3(3) . . . . ?
C9 C13 C18 C25 0.8(4) . . . . ?
C16 C17 C18 C13 -0.5(5) . . . . ?
C16 C17 C18 C25 -178.0(3) . . . . ?
C15 C14 C19 C21 63.7(4) . . . . ?
C13 C14 C19 C21 -115.1(3) . . . . ?
C15 C14 C19 C20 -61.5(4) . . . . ?
C13 C14 C19 C20 119.7(4) . . . . ?
C15 C16 C22 C24 -112.1(6) . . . . ?
C17 C16 C22 C24 69.7(7) . . . . ?
C15 C16 C22 C23 102.8(5) . . . . ?
C17 C16 C22 C23 -75.4(6) . . . . ?
C13 C18 C25 C26 -99.5(4) . . . . ?
C17 C18 C25 C26 77.9(5) . . . . ?
C13 C18 C25 C27 134.4(4) . . . . ?
C17 C18 C25 C27 -48.3(5) . . . . ?
C12 C11 C28 C33 -92.5(3) . . . . ?
C10 C11 C28 C33 91.8(3) . . . . ?
C12 C11 C28 C29 87.0(3) . . . . ?
C10 C11 C28 C29 -88.7(3) . . . . ?
C33 C28 C29 C30 1.4(4) . . . . ?
C11 C28 C29 C30 -178.1(3) . . . . ?
C33 C28 C29 C34 -179.4(3) . . . . ?
C11 C28 C29 C34 1.1(4) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C34 C29 C30 C31 -179.6(3) . . . . ?
C29 C30 C31 C32 -0.1(5) . . . . ?
C29 C30 C31 C37 179.2(3) . . . . ?
C30 C31 C32 C33 -0.6(5) . . . . ?
C37 C31 C32 C33 -179.9(3) . . . . ?
C31 C32 C33 C28 1.6(4) . . . . ?
C31 C32 C33 C40 -175.6(3) . . . . ?
C29 C28 C33 C32 -2.0(4) . . . . ?
C11 C28 C33 C32 177.5(2) . . . . ?
C29 C28 C33 C40 175.3(3) . . . . ?
C11 C28 C33 C40 -5.3(4) . . . . ?
C30 C29 C34 C35 -53.9(5) . . . . ?
C28 C29 C34 C35 126.9(4) . . . . ?
C30 C29 C34 C36 70.9(4) . . . . ?
C28 C29 C34 C36 -108.3(4) . . . . ?
C30 C31 C37 C39 -99.6(5) . . . . ?
C32 C31 C37 C39 79.7(5) . . . . ?
C30 C31 C37 C38 31.4(6) . . . . ?
C32 C31 C37 C38 -149.3(4) . . . . ?
C32 C33 C40 C41 84.0(4) . . . . ?
C28 C33 C40 C41 -93.2(4) . . . . ?
C32 C33 C40 C42 -42.4(4) . . . . ?
C28 C33 C40 C42 140.3(3) . . . . ?
C5 C6 C43 C48 126.7(3) . . . . ?
C1 C6 C43 C48 -51.9(3) . . . . ?
C5 C6 C43 C44 -54.0(4) . . . . ?
C1 C6 C43 C44 127.5(3) . . . . ?
C48 C43 C44 C45 2.2(4) . . . . ?
C6 C43 C44 C45 -177.2(2) . . . . ?
C43 C44 C45 C46 -0.9(4) . . . . ?
C43 C44 C45 C49 176.3(2) . . . . ?
C44 C45 C46 C47 -0.4(4) . . . . ?
C49 C45 C46 C47 -177.6(2) . . . . ?
C45 C46 C47 C48 0.3(4) . . . . ?
C45 C46 C47 C64 177.9(2) . . . . ?
C46 C47 C48 C43 1.1(4) . . . . ?
C64 C47 C48 C43 -176.6(2) . . . . ?
C44 C43 C48 C47 -2.3(4) . . . . ?
C6 C43 C48 C47 177.1(2) . . . . ?
C46 C45 C49 C54 -75.0(3) . . . . ?
C44 C45 C49 C54 107.8(3) . . . . ?
C46 C45 C49 C50 103.6(3) . . . . ?
C44 C45 C49 C50 -73.6(3) . . . . ?
C54 C49 C50 C51 1.9(4) . . . . ?
C45 C49 C50 C51 -176.7(2) . . . . ?
C54 C49 C50 C55 179.1(2) . . . . ?
C45 C49 C50 C55 0.6(4) . . . . ?
C49 C50 C51 C52 -0.1(4) . . . . ?
C55 C50 C51 C52 -177.5(3) . . . . ?
C50 C51 C52 C53 -1.2(5) . . . . ?
C50 C51 C52 C58 179.0(3) . . . . ?
C51 C52 C53 C54 0.9(4) . . . . ?
C58 C52 C53 C54 -179.3(3) . . . . ?
C50 C49 C54 C53 -2.2(4) . . . . ?
C45 C49 C54 C53 176.4(2) . . . . ?
C50 C49 C54 C61 175.6(2) . . . . ?
C45 C49 C54 C61 -5.8(4) . . . . ?
C52 C53 C54 C49 0.8(4) . . . . ?
C52 C53 C54 C61 -177.1(3) . . . . ?
C51 C50 C55 C57 88.2(3) . . . . ?
C49 C50 C55 C57 -89.0(3) . . . . ?
C51 C50 C55 C56 -37.1(4) . . . . ?
C49 C50 C55 C56 145.7(3) . . . . ?
C53 C52 C58 C59 -56.6(4) . . . . ?
C51 C52 C58 C59 123.2(3) . . . . ?
C53 C52 C58 C60 69.2(4) . . . . ?
C51 C52 C58 C60 -111.0(3) . . . . ?
C49 C54 C61 C62 122.4(3) . . . . ?
C53 C54 C61 C62 -59.8(4) . . . . ?
C49 C54 C61 C63 -113.1(3) . . . . ?
C53 C54 C61 C63 64.8(4) . . . . ?
C48 C47 C64 C65 -84.8(3) . . . . ?
C46 C47 C64 C65 97.7(3) . . . . ?
C48 C47 C64 C69 92.2(3) . . . . ?
C46 C47 C64 C69 -85.3(3) . . . . ?
C69 C64 C65 C66 1.7(4) . . . . ?
C47 C64 C65 C66 178.7(3) . . . . ?
C69 C64 C65 C70 179.0(3) . . . . ?
C47 C64 C65 C70 -4.0(4) . . . . ?
C64 C65 C66 C67 -0.1(5) . . . . ?
C70 C65 C66 C67 -177.4(3) . . . . ?
C65 C66 C67 C68 -1.8(5) . . . . ?
C65 C66 C67 C73 178.5(3) . . . . ?
C66 C67 C68 C69 2.1(5) . . . . ?
C73 C67 C68 C69 -178.2(3) . . . . ?
C67 C68 C69 C64 -0.5(4) . . . . ?
C67 C68 C69 C76 179.0(3) . . . . ?
C65 C64 C69 C68 -1.4(4) . . . . ?
C47 C64 C69 C68 -178.4(2) . . . . ?
C65 C64 C69 C76 179.1(3) . . . . ?
C47 C64 C69 C76 2.0(4) . . . . ?
C66 C65 C70 C71 79.3(4) . . . . ?
C64 C65 C70 C71 -97.9(3) . . . . ?
C66 C65 C70 C72 -43.6(4) . . . . ?
C64 C65 C70 C72 139.2(3) . . . . ?
C68 C67 C73 C74 27.7(9) . . . . ?
C66 C67 C73 C74 -152.5(8) . . . . ?
C68 C67 C73 C74D 42(3) . . . . ?
C66 C67 C73 C74D -139(3) . . . . ?
C68 C67 C73 C75 -110.8(5) . . . . ?
C66 C67 C73 C75 68.9(6) . . . . ?
C68 C67 C73 C75D -72.9(13) . . . . ?
C66 C67 C73 C75D 106.8(13) . . . . ?
C68 C69 C76 C78 58.9(4) . . . . ?
C64 C69 C76 C78 -121.6(3) . . . . ?
C68 C69 C76 C77 -65.7(4) . . . . ?
C64 C69 C76 C77 113.8(3) . . . . ?
C1S C2S C3S C4S 173(4) . . . . ?
C2S C3S C4S C5S -142(4) . . . . ?
C3S C4S C5S C6S -41(6) . . . . ?
C1SD C2SD C3SD C4SD -58(3) . . . . ?
C2SD C3SD C4SD C5SD -149(2) . . . . ?
C3SD C4SD C5SD C6SD -148(3) . . . . ?
C1SE C2SE C3SE C4SE 132(4) . . . . ?
C2SE C3SE C4SE C5SE 129(5) . . . . ?
C3SE C4SE C5SE C6SE 46(7) . . . . ?
 
_refine_diff_density_max    0.998
_refine_diff_density_min   -0.726
_refine_diff_density_rms    0.067



