 
data_a
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ' C51 H45 N3 S2'
_chemical_formula_sum
 ' C51 H45 N3 S2' 
_chemical_formula_weight           764.02

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'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.3331   0.5567
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    10.9380(2)
_cell_length_b                    12.1336(3)
_cell_length_c                    17.8632(4)
_cell_angle_alpha                 89.3640(10)
_cell_angle_beta                  72.7330(10)
_cell_angle_gamma                 65.0140(10)
_cell_volume                      2034.07(8)
_cell_formula_units_Z             2
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used      9900
_cell_measurement_theta_min        2.61
_cell_measurement_theta_max       66.64
 
_exptl_crystal_description        block
_exptl_crystal_colour             colorless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.247          
_exptl_crystal_F_000              808
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.05 
_exptl_crystal_size_mid           0.04 
_exptl_crystal_size_min           0.03 
_exptl_absorpt_coefficient_mu     1.482
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_source                     'sealed tube'                      
_diffrn_measurement_device_type   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             29894
_diffrn_reflns_av_unetI/netI      0.0449
_diffrn_reflns_av_R_equivalents   0.0572
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          2.613
_diffrn_reflns_theta_max          66.682
_diffrn_reflns_theta_full         66.682
_diffrn_measured_fraction_theta_max   0.992
_diffrn_measured_fraction_theta_full  0.992
_diffrn_reflns_Laue_measured_fraction_max    0.992
_diffrn_reflns_Laue_measured_fraction_full   0.992
_diffrn_reflns_point_group_measured_fraction_max   0.992
_diffrn_reflns_point_group_measured_fraction_full  0.992
_reflns_number_total              7142
_reflns_number_gt                 5724
_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        'Bruker APEX2'
_computing_cell_refinement        'Bruker SAINT'
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution     'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement   'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL'
_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)+(0.0522P)²+1.0799P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          7142
_refine_ls_number_parameters      510
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0613
_refine_ls_R_factor_gt            0.0454
_refine_ls_wR_factor_ref          0.1161
_refine_ls_wR_factor_gt           0.1067
_refine_ls_goodness_of_fit_ref    1.032
_refine_ls_restrained_S_all       1.032
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
S1 S 0.82062(6) 0.61924(5) 0.52578(3) 0.03055(14) Uani 1 1 d . . . . .
N1 N 0.1976(2) 0.28192(16) 0.96280(10) 0.0346(4) Uani 1 1 d . . . . .
C1 C 0.3995(2) 0.52551(18) 0.71624(12) 0.0284(5) Uani 1 1 d . . . . .
S2 S 0.56575(6) 0.52119(5) 0.70590(3) 0.03156(15) Uani 1 1 d . . . . .
N2 N 0.45708(18) 0.65193(15) 0.52777(10) 0.0265(4) Uani 1 1 d . . . . .
C2 C 0.3505(2) 0.57236(18) 0.65481(12) 0.0278(5) Uani 1 1 d . . . . .
H2 H 0.2625 0.5815 0.6502 0.033 Uiso 1 1 calc R U . . .
N3 N 1.1966(2) 0.83114(16) 0.24555(10) 0.0301(4) Uani 1 1 d . . . . .
C3 C 0.4481(2) 0.60521(18) 0.59930(12) 0.0261(4) Uani 1 1 d . . . . .
C4 C 0.5706(2) 0.58240(18) 0.61809(12) 0.0271(5) Uani 1 1 d . . . . .
C5 C 0.6582(2) 0.61531(18) 0.55636(12) 0.0269(4) Uani 1 1 d . . . . .
C6 C 0.5850(2) 0.65928(17) 0.50211(11) 0.0252(4) Uani 1 1 d . . . . .
C7 C 0.6595(2) 0.69875(17) 0.43662(11) 0.0256(4) Uani 1 1 d . . . . .
H7 H 0.6243 0.7314 0.3947 0.031 Uiso 1 1 calc R U . . .
C8 C 0.7878(2) 0.68415(18) 0.44110(12) 0.0262(4) Uani 1 1 d . . . . .
C9 C 0.3425(2) 0.70235(19) 0.49289(13) 0.0302(5) Uani 1 1 d . . . . .
H9A H 0.3133 0.6379 0.4841 0.036 Uiso 1 1 calc R U . . .
H9B H 0.3788 0.7263 0.4408 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2132(3) 0.8131(2) 0.54467(14) 0.0368(5) Uani 1 1 d . . . . .
H10A H 0.1446 0.8491 0.5153 0.044 Uiso 1 1 calc R U . . .
H10B H 0.1661 0.7857 0.5924 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2496(3) 0.9108(2) 0.56998(17) 0.0495(7) Uani 1 1 d . . . . .
H11A H 0.3044 0.9328 0.5232 0.074 Uiso 1 1 calc R U . . .
H11B H 0.3064 0.8794 0.6054 0.074 Uiso 1 1 calc R U . . .
H11C H 0.1615 0.9836 0.5977 0.074 Uiso 1 1 calc R U . . .
C12 C 0.8951(2) 0.71850(18) 0.38911(11) 0.0253(4) Uani 1 1 d . . . . .
C13 C 0.8848(2) 0.76115(18) 0.31696(12) 0.0279(5) Uani 1 1 d . . . . .
H13 H 0.8080 0.7659 0.3004 0.033 Uiso 1 1 calc R U . . .
C14 C 0.9834(2) 0.79656(19) 0.26910(12) 0.0285(5) Uani 1 1 d . . . . .
H14 H 0.9737 0.8246 0.2204 0.034 Uiso 1 1 calc R U . . .
C15 C 1.0969(2) 0.79151(18) 0.29175(12) 0.0264(4) Uani 1 1 d . . . . .
C16 C 1.1094(2) 0.74778(19) 0.36303(12) 0.0302(5) Uani 1 1 d . . . . .
H16 H 1.1870 0.7420 0.3792 0.036 Uiso 1 1 calc R U . . .
C17 C 1.0102(2) 0.71280(19) 0.41039(12) 0.0300(5) Uani 1 1 d . . . . .
H17 H 1.0207 0.6841 0.4588 0.036 Uiso 1 1 calc R U . . .
C18 C 1.2560(2) 0.80033(18) 0.16192(12) 0.0270(4) Uani 1 1 d . . . . .
C19 C 1.2726(2) 0.69292(19) 0.12384(13) 0.0303(5) Uani 1 1 d . . . . .
H19 H 1.2407 0.6394 0.1537 0.036 Uiso 1 1 calc R U . . .
C20 C 1.3355(2) 0.66393(19) 0.04255(13) 0.0324(5) Uani 1 1 d . . . . .
H20 H 1.3446 0.5910 0.0174 0.039 Uiso 1 1 calc R U . . .
C21 C 1.3859(2) 0.7389(2) -0.00335(13) 0.0322(5) Uani 1 1 d . . . . .
C22 C 1.3671(2) 0.8462(2) 0.03543(13) 0.0334(5) Uani 1 1 d . . . . .
H22 H 1.3994 0.8997 0.0056 0.040 Uiso 1 1 calc R U . . .
C23 C 1.3027(2) 0.87729(19) 0.11634(12) 0.0319(5) Uani 1 1 d . . . . .
H23 H 1.2902 0.9520 0.1411 0.038 Uiso 1 1 calc R U . . .
C24 C 1.4618(3) 0.7040(2) -0.09138(13) 0.0441(6) Uani 1 1 d . . . . .
H24A H 1.3938 0.7087 -0.1182 0.066 Uiso 1 1 calc R U . . .
H24B H 1.5380 0.6201 -0.1018 0.066 Uiso 1 1 calc R U . . .
H24C H 1.5030 0.7606 -0.1112 0.066 Uiso 1 1 calc R U . . .
C25 C 1.2584(2) 0.88587(18) 0.28444(12) 0.0276(5) Uani 1 1 d . . . . .
C26 C 1.4048(2) 0.84160(18) 0.26412(12) 0.0289(5) Uani 1 1 d . . . . .
H26 H 1.4658 0.7725 0.2248 0.035 Uiso 1 1 calc R U . . .
C27 C 1.4626(2) 0.89772(19) 0.30085(12) 0.0306(5) Uani 1 1 d . . . . .
H27 H 1.5632 0.8671 0.2854 0.037 Uiso 1 1 calc R U . . .
C28 C 1.3782(3) 0.9972(2) 0.35945(13) 0.0335(5) Uani 1 1 d . . . . .
C29 C 1.2315(3) 1.0399(2) 0.38023(14) 0.0392(6) Uani 1 1 d . . . . .
H29 H 1.1708 1.1075 0.4206 0.047 Uiso 1 1 calc R U . . .
C30 C 1.1719(2) 0.9856(2) 0.34307(14) 0.0363(5) Uani 1 1 d . . . . .
H30 H 1.0712 1.0170 0.3578 0.044 Uiso 1 1 calc R U . . .
C31 C 1.4454(3) 1.0561(2) 0.39796(16) 0.0490(7) Uani 1 1 d . . . . .
H31A H 1.5389 0.9942 0.3979 0.073 Uiso 1 1 calc R U . . .
H31B H 1.3841 1.0907 0.4526 0.073 Uiso 1 1 calc R U . . .
H31C H 1.4568 1.1215 0.3684 0.073 Uiso 1 1 calc R U . . .
C32 C 0.3371(2) 0.47334(18) 0.78294(12) 0.0274(5) Uani 1 1 d . . . . .
C33 C 0.2402(2) 0.42858(19) 0.78023(12) 0.0305(5) Uani 1 1 d . . . . .
H33 H 0.2057 0.4396 0.7364 0.037 Uiso 1 1 calc R U . . .
C34 C 0.1932(2) 0.36840(19) 0.83996(12) 0.0311(5) Uani 1 1 d . . . . .
H34 H 0.1266 0.3393 0.8368 0.037 Uiso 1 1 calc R U . . .
C35 C 0.2426(2) 0.34970(18) 0.90524(12) 0.0282(5) Uani 1 1 d . . . . .
C36 C 0.3365(2) 0.39615(18) 0.90928(12) 0.0300(5) Uani 1 1 d . . . . .
H36 H 0.3697 0.3861 0.9536 0.036 Uiso 1 1 calc R U . . .
C37 C 0.3829(2) 0.45695(19) 0.84972(12) 0.0298(5) Uani 1 1 d . . . . .
H37 H 0.4470 0.4884 0.8540 0.036 Uiso 1 1 calc R U . . .
C38 C 0.1787(3) 0.1817(2) 0.93496(12) 0.0322(5) Uani 1 1 d . . . . .
C39 C 0.2915(3) 0.0886(2) 0.87884(13) 0.0374(5) Uani 1 1 d . . . . .
H39 H 0.3830 0.0874 0.8623 0.045 Uiso 1 1 calc R U . . .
C40 C 0.2702(3) -0.0032(2) 0.84686(14) 0.0436(6) Uani 1 1 d . . . . .
H40 H 0.3475 -0.0656 0.8074 0.052 Uiso 1 1 calc R U . . .
C41 C 0.1389(3) -0.0057(2) 0.87129(15) 0.0440(6) Uani 1 1 d . . . . .
C42 C 0.0282(3) 0.0866(2) 0.92934(14) 0.0419(6) Uani 1 1 d . . . . .
H42 H -0.0622 0.0857 0.9479 0.050 Uiso 1 1 calc R U . . .
C43 C 0.0470(3) 0.1798(2) 0.96072(13) 0.0365(5) Uani 1 1 d . . . . .
H43 H -0.0304 0.2426 0.9999 0.044 Uiso 1 1 calc R U . . .
C44 C 0.1150(4) -0.1033(3) 0.83416(18) 0.0655(9) Uani 1 1 d . . . . .
H44A H 0.0585 -0.0672 0.7991 0.098 Uiso 1 1 calc R U . . .
H44B H 0.0639 -0.1362 0.8758 0.098 Uiso 1 1 calc R U . . .
H44C H 0.2072 -0.1696 0.8035 0.098 Uiso 1 1 calc R U . . .
C45 C 0.1859(2) 0.3018(2) 1.04325(12) 0.0327(5) Uani 1 1 d . . . . .
C46 C 0.2113(3) 0.2053(2) 1.08802(14) 0.0455(6) Uani 1 1 d . . . . .
H46 H 0.2391 0.1251 1.0643 0.055 Uiso 1 1 calc R U . . .
C47 C 0.1963(3) 0.2254(2) 1.16722(15) 0.0544(8) Uani 1 1 d . . . . .
H47 H 0.2116 0.1585 1.1972 0.065 Uiso 1 1 calc R U . . .
C48 C 0.1598(3) 0.3395(2) 1.20374(14) 0.0426(6) Uani 1 1 d . . . . .
C49 C 0.1344(3) 0.4349(2) 1.15858(13) 0.0369(5) Uani 1 1 d . . . . .
H49 H 0.1083 0.5148 1.1822 0.044 Uiso 1 1 calc R U . . .
C50 C 0.1459(2) 0.4177(2) 1.08001(13) 0.0347(5) Uani 1 1 d . . . . .
H50 H 0.1262 0.4856 1.0509 0.042 Uiso 1 1 calc R U . . .
C51 C 0.1460(4) 0.3601(3) 1.28996(15) 0.0636(9) Uani 1 1 d . . . . .
H51A H 0.2371 0.3082 1.2979 0.095 Uiso 1 1 calc R U . . .
H51B H 0.0718 0.3389 1.3229 0.095 Uiso 1 1 calc R U . . .
H51C H 0.1203 0.4464 1.3049 0.095 Uiso 1 1 calc R U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
S1 C5 1.718(2) . ?
S1 C8 1.7590(19) . ?
N1 C35 1.413(3) . ?
N1 C45 1.418(3) . ?
N1 C38 1.434(3) . ?
C1 C2 1.376(3) . ?
C1 C32 1.467(3) . ?
C1 S2 1.750(2) . ?
S2 C4 1.7241(19) . ?
N2 C6 1.379(3) . ?
N2 C3 1.386(2) . ?
N2 C9 1.463(3) . ?
C2 C3 1.416(3) . ?
C2 H2 0.9500 . ?
N3 C15 1.415(3) . ?
N3 C18 1.423(3) . ?
N3 C25 1.431(3) . ?
C3 C4 1.391(3) . ?
C4 C5 1.407(3) . ?
C5 C6 1.397(3) . ?
C6 C7 1.419(3) . ?
C7 C8 1.366(3) . ?
C7 H7 0.9500 . ?
C8 C12 1.473(3) . ?
C9 C10 1.518(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.512(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.394(3) . ?
C12 C13 1.401(3) . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(3) . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.391(3) . ?
C18 C19 1.393(3) . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(3) . ?
C21 C24 1.511(3) . ?
C22 C23 1.382(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.385(3) . ?
C25 C30 1.389(3) . ?
C26 C27 1.383(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(3) . ?
C28 C31 1.509(3) . ?
C29 C30 1.389(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.392(3) . ?
C32 C37 1.407(3) . ?
C33 C34 1.382(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.403(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(3) . ?
C36 C37 1.382(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.385(3) . ?
C38 C43 1.386(3) . ?
C39 C40 1.390(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(4) . ?
C41 C44 1.514(3) . ?
C42 C43 1.383(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.387(3) . ?
C45 C50 1.389(3) . ?
C46 C47 1.387(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(3) . ?
C48 C51 1.515(3) . ?
C49 C50 1.382(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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
C5 S1 C8 91.23(10) . . ?
C35 N1 C45 122.51(18) . . ?
C35 N1 C38 116.84(17) . . ?
C45 N1 C38 120.31(17) . . ?
C2 C1 C32 129.1(2) . . ?
C2 C1 S2 112.38(16) . . ?
C32 C1 S2 118.34(15) . . ?
C4 S2 C1 91.25(10) . . ?
C6 N2 C3 107.19(16) . . ?
C6 N2 C9 126.21(16) . . ?
C3 N2 C9 125.92(17) . . ?
C1 C2 C3 111.30(19) . . ?
C1 C2 H2 124.4 . . ?
C3 C2 H2 124.4 . . ?
C15 N3 C18 122.28(16) . . ?
C15 N3 C25 119.05(16) . . ?
C18 N3 C25 117.81(17) . . ?
N2 C3 C4 109.29(18) . . ?
N2 C3 C2 136.57(19) . . ?
C4 C3 C2 114.11(18) . . ?
C3 C4 C5 107.20(17) . . ?
C3 C4 S2 110.96(15) . . ?
C5 C4 S2 141.81(17) . . ?
C6 C5 C4 106.91(19) . . ?
C6 C5 S1 111.18(15) . . ?
C4 C5 S1 141.91(16) . . ?
N2 C6 C5 109.40(17) . . ?
N2 C6 C7 137.07(18) . . ?
C5 C6 C7 113.53(19) . . ?
C8 C7 C6 111.88(17) . . ?
C8 C7 H7 124.1 . . ?
C6 C7 H7 124.1 . . ?
C7 C8 C12 130.30(18) . . ?
C7 C8 S1 112.15(15) . . ?
C12 C8 S1 117.50(15) . . ?
N2 C9 C10 112.64(17) . . ?
N2 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
N2 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C9 113.2(2) . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 116.76(19) . . ?
C17 C12 C8 121.40(18) . . ?
C13 C12 C8 121.83(18) . . ?
C14 C13 C12 121.87(19) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 120.56(19) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 118.19(19) . . ?
C14 C15 N3 121.96(18) . . ?
C16 C15 N3 119.84(19) . . ?
C17 C16 C15 120.71(19) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C12 121.90(19) . . ?
C16 C17 H17 119.1 . . ?
C12 C17 H17 119.1 . . ?
C23 C18 C19 118.41(19) . . ?
C23 C18 N3 119.67(18) . . ?
C19 C18 N3 121.89(18) . . ?
C20 C19 C18 120.23(19) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 121.7(2) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 117.3(2) . . ?
C22 C21 C24 120.9(2) . . ?
C20 C21 C24 121.8(2) . . ?
C23 C22 C21 121.7(2) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C18 120.67(19) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 118.68(19) . . ?
C26 C25 N3 120.98(19) . . ?
C30 C25 N3 120.3(2) . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 122.0(2) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C29 117.4(2) . . ?
C27 C28 C31 120.4(2) . . ?
C29 C28 C31 122.2(2) . . ?
C30 C29 C28 121.2(2) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C25 120.5(2) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 117.23(18) . . ?
C33 C32 C1 121.86(18) . . ?
C37 C32 C1 120.68(19) . . ?
C34 C33 C32 121.32(19) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 120.9(2) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C36 C35 C34 118.16(19) . . ?
C36 C35 N1 122.83(18) . . ?
C34 C35 N1 119.00(19) . . ?
C37 C36 C35 120.86(19) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C32 121.5(2) . . ?
C36 C37 H37 119.3 . . ?
C32 C37 H37 119.3 . . ?
C39 C38 C43 119.5(2) . . ?
C39 C38 N1 119.6(2) . . ?
C43 C38 N1 120.8(2) . . ?
C38 C39 C40 119.7(2) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 121.5(2) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C40 C41 C42 117.8(2) . . ?
C40 C41 C44 121.2(3) . . ?
C42 C41 C44 120.9(3) . . ?
C43 C42 C41 121.4(2) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C38 120.0(2) . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 118.1(2) . . ?
C46 C45 N1 120.4(2) . . ?
C50 C45 N1 121.53(19) . . ?
C45 C46 C47 120.4(2) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 122.0(2) . . ?
C48 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C47 C48 C49 117.1(2) . . ?
C47 C48 C51 121.6(2) . . ?
C49 C48 C51 121.3(2) . . ?
C48 C49 C50 122.0(2) . . ?
C48 C49 H49 119.0 . . ?
C50 C49 H49 119.0 . . ?
C49 C50 C45 120.5(2) . . ?
C49 C50 H50 119.8 . . ?
C45 C50 H50 119.8 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
 
_refine_diff_density_max    0.283
_refine_diff_density_min   -0.362
_refine_diff_density_rms    0.061



