# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_z
_database_code_depnum_ccdc_archive 'CCDC 926425'
_audit_update_record             
;
2013-02-26 deposited with the CCDC.
2015-01-14 downloaded from the CCDC.
;
#TrackingRef '3fk.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H31 N O6 S'
_chemical_formula_weight         497.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   18.2388(11)
_cell_length_b                   14.6418(8)
_cell_length_c                   20.7375(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.251(2)
_cell_angle_gamma                90.00
_cell_volume                     5537.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9319
_exptl_absorpt_correction_T_max  0.9666
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65292
_diffrn_reflns_av_R_equivalents  0.1230
_diffrn_reflns_av_sigmaI/netI    0.1520
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         25.01
_reflns_number_total             19094
_reflns_number_gt                7917
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0543P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(8)
_refine_ls_number_reflns         19094
_refine_ls_number_parameters     1261
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.2011
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1593
_refine_ls_wR_factor_gt          0.1128
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.84398(9) 0.96329(12) 0.74657(9) 0.0711(5) Uani 1 1 d . . .
O7 O 0.9060(2) 1.0030(3) 0.7784(2) 0.0844(13) Uani 1 1 d . . .
O8 O 0.8108(2) 1.0051(3) 0.6916(2) 0.0816(13) Uani 1 1 d . . .
O9 O 0.5663(3) 1.0902(3) 0.9542(3) 0.0983(16) Uani 1 1 d . . .
O10 O 0.5682(2) 1.0955(3) 0.8458(2) 0.0757(12) Uani 1 1 d . . .
O11 O 0.5674(2) 0.8127(3) 0.84628(18) 0.0690(11) Uani 1 1 d . . .
O12 O 0.4586(3) 0.8965(3) 0.9727(2) 0.0980(15) Uani 1 1 d . . .
N2 N 0.7778(2) 0.9566(3) 0.8012(2) 0.0583(12) Uani 1 1 d . . .
C28 C 0.7036(3) 0.9449(4) 0.7845(3) 0.0576(15) Uani 1 1 d . . .
H28A H 0.6846 0.9517 0.7431 0.069 Uiso 1 1 calc R . .
C29 C 0.6643(3) 0.9227(3) 0.8363(3) 0.0539(15) Uani 1 1 d . . .
C30 C 0.7148(4) 0.9169(4) 0.8893(3) 0.0592(16) Uani 1 1 d . . .
C31 C 0.7066(4) 0.8989(5) 0.9551(3) 0.082(2) Uani 1 1 d . . .
H31A H 0.6604 0.8886 0.9724 0.099 Uiso 1 1 calc R . .
C32 C 0.7684(5) 0.8968(5) 0.9939(4) 0.102(2) Uani 1 1 d . . .
H32A H 0.7635 0.8835 1.0375 0.123 Uiso 1 1 calc R . .
C33 C 0.8363(5) 0.9139(5) 0.9694(4) 0.100(2) Uani 1 1 d . . .
H33A H 0.8768 0.9114 0.9968 0.120 Uiso 1 1 calc R . .
C34 C 0.8467(4) 0.9347(4) 0.9048(4) 0.0747(19) Uani 1 1 d . . .
H34A H 0.8930 0.9478 0.8884 0.090 Uiso 1 1 calc R . .
C35 C 0.7849(4) 0.9352(4) 0.8661(3) 0.0607(16) Uani 1 1 d . . .
C36 C 0.8639(3) 0.8503(5) 0.7305(3) 0.0678(17) Uani 1 1 d . . .
C37 C 0.9208(4) 0.8067(6) 0.7594(3) 0.090(2) Uani 1 1 d . . .
H37A H 0.9521 0.8382 0.7871 0.108 Uiso 1 1 calc R . .
C38 C 0.9319(4) 0.7133(6) 0.7469(4) 0.103(2) Uani 1 1 d . . .
H38A H 0.9708 0.6835 0.7670 0.124 Uiso 1 1 calc R . .
C39 C 0.8879(4) 0.6658(5) 0.7068(4) 0.088(2) Uani 1 1 d . . .
C40 C 0.8317(5) 0.7096(6) 0.6788(5) 0.121(3) Uani 1 1 d . . .
H40A H 0.8001 0.6768 0.6521 0.146 Uiso 1 1 calc R . .
C41 C 0.8190(4) 0.8014(6) 0.6880(4) 0.105(2) Uani 1 1 d . . .
H41A H 0.7809 0.8305 0.6662 0.126 Uiso 1 1 calc R . .
C42 C 0.5833(3) 0.9077(4) 0.8367(3) 0.0591(16) Uani 1 1 d . . .
H42A H 0.5622 0.9279 0.7956 0.071 Uiso 1 1 calc R . .
C43 C 0.5452(3) 0.9557(4) 0.8918(3) 0.0637(16) Uani 1 1 d . . .
C44 C 0.5044(3) 0.8945(4) 0.9232(3) 0.0689(17) Uani 1 1 d . . .
C45 C 0.5094(4) 0.8007(5) 0.8926(3) 0.081(2) Uani 1 1 d . . .
C46 C 0.9029(4) 0.5659(5) 0.6932(5) 0.138(3) Uani 1 1 d . . .
H46A H 0.8668 0.5429 0.6635 0.206 Uiso 1 1 calc R . .
H46B H 0.9007 0.5319 0.7327 0.206 Uiso 1 1 calc R . .
H46C H 0.9508 0.5596 0.6746 0.206 Uiso 1 1 calc R . .
C47 C 0.5333(5) 0.7259(5) 0.9397(3) 0.116(3) Uani 1 1 d . . .
H47A H 0.5778 0.7442 0.9611 0.173 Uiso 1 1 calc R . .
H47B H 0.5416 0.6702 0.9165 0.173 Uiso 1 1 calc R . .
H47C H 0.4956 0.7165 0.9712 0.173 Uiso 1 1 calc R . .
C48 C 0.4390(4) 0.7778(5) 0.8565(4) 0.115(3) Uani 1 1 d . . .
H48A H 0.4267 0.8271 0.8279 0.173 Uiso 1 1 calc R . .
H48B H 0.4000 0.7690 0.8868 0.173 Uiso 1 1 calc R . .
H48C H 0.4459 0.7229 0.8320 0.173 Uiso 1 1 calc R . .
C49 C 0.4351(4) 0.9825(5) 0.9981(3) 0.090(2) Uani 1 1 d . . .
H49A H 0.4246 1.0252 0.9635 0.108 Uiso 1 1 calc R . .
H49B H 0.4727 1.0086 1.0258 0.108 Uiso 1 1 calc R . .
C50 C 0.3667(4) 0.9624(6) 1.0361(4) 0.132(3) Uani 1 1 d . . .
H50A H 0.3483 1.0180 1.0545 0.199 Uiso 1 1 calc R . .
H50B H 0.3780 0.9199 1.0700 0.199 Uiso 1 1 calc R . .
H50C H 0.3302 0.9366 1.0081 0.199 Uiso 1 1 calc R . .
C51 C 0.5598(3) 1.0525(4) 0.9032(4) 0.0687(18) Uani 1 1 d . . .
C52 C 0.5950(4) 1.1903(4) 0.8459(4) 0.082(2) Uani 1 1 d . . .
H52A H 0.6305 1.1989 0.8810 0.098 Uiso 1 1 calc R . .
C53 C 0.5313(4) 1.2516(5) 0.8553(4) 0.126(3) Uani 1 1 d . . .
H53A H 0.5113 1.2421 0.8976 0.188 Uiso 1 1 calc R . .
H53B H 0.4945 1.2384 0.8234 0.188 Uiso 1 1 calc R . .
H53C H 0.5468 1.3140 0.8511 0.188 Uiso 1 1 calc R . .
C54 C 0.6324(4) 1.2008(5) 0.7822(4) 0.132(3) Uani 1 1 d . . .
H54A H 0.6734 1.1598 0.7801 0.199 Uiso 1 1 calc R . .
H54B H 0.6493 1.2625 0.7775 0.199 Uiso 1 1 calc R . .
H54C H 0.5984 1.1867 0.7481 0.199 Uiso 1 1 calc R . .
S3 S 0.40244(10) 1.04290(13) 1.24021(9) 0.0786(5) Uani 1 1 d . . .
O13 O 0.4009(2) 0.9533(3) 1.2663(2) 0.0962(14) Uani 1 1 d . . .
O14 O 0.4636(2) 1.0735(3) 1.2033(2) 0.0936(15) Uani 1 1 d . . .
O15 O 0.5256(3) 1.2894(4) 1.5128(3) 0.1085(17) Uani 1 1 d . . .
O16 O 0.5609(2) 1.2849(3) 1.4102(2) 0.0784(12) Uani 1 1 d . . .
O17 O 0.3561(2) 1.4018(3) 1.36656(19) 0.0777(12) Uani 1 1 d . . .
O18 O 0.4315(3) 1.4889(3) 1.5107(2) 0.0935(15) Uani 1 1 d . . .
N3 N 0.4004(3) 1.1139(4) 1.3033(2) 0.0713(15) Uani 1 1 d . . .
C55 C 0.4265(3) 1.2030(4) 1.3009(3) 0.0698(18) Uani 1 1 d . . .
H55A H 0.4561 1.2262 1.2684 0.084 Uiso 1 1 calc R . .
C56 C 0.4031(3) 1.2510(4) 1.3519(3) 0.0587(15) Uani 1 1 d . . .
C57 C 0.3548(3) 1.1907(4) 1.3875(3) 0.0599(16) Uani 1 1 d . . .
C58 C 0.3133(4) 1.2017(5) 1.4436(3) 0.081(2) Uani 1 1 d . . .
H58A H 0.3140 1.2566 1.4662 0.098 Uiso 1 1 calc R . .
C59 C 0.2714(4) 1.1298(6) 1.4645(4) 0.101(2) Uani 1 1 d . . .
H59A H 0.2434 1.1364 1.5016 0.122 Uiso 1 1 calc R . .
C60 C 0.2701(4) 1.0484(6) 1.4319(4) 0.094(2) Uani 1 1 d . . .
H60A H 0.2406 1.0013 1.4470 0.113 Uiso 1 1 calc R . .
C61 C 0.3110(3) 1.0345(5) 1.3777(3) 0.0734(18) Uani 1 1 d . . .
H61A H 0.3104 0.9787 1.3563 0.088 Uiso 1 1 calc R . .
C62 C 0.3532(3) 1.1063(4) 1.3559(3) 0.0592(16) Uani 1 1 d . . .
C63 C 0.3220(4) 1.0639(5) 1.1983(3) 0.0679(18) Uani 1 1 d . . .
C64 C 0.2699(5) 0.9957(5) 1.1922(3) 0.087(2) Uani 1 1 d . . .
H64A H 0.2770 0.9393 1.2120 0.105 Uiso 1 1 calc R . .
C65 C 0.2068(5) 1.0124(6) 1.1563(4) 0.100(2) Uani 1 1 d . . .
H65A H 0.1719 0.9665 1.1516 0.119 Uiso 1 1 calc R . .
C66 C 0.1953(5) 1.0964(7) 1.1273(4) 0.094(2) Uani 1 1 d . . .
C67 C 0.2468(5) 1.1627(6) 1.1352(4) 0.099(2) Uani 1 1 d . . .
H67A H 0.2387 1.2197 1.1167 0.119 Uiso 1 1 calc R . .
C68 C 0.3102(4) 1.1484(5) 1.1694(4) 0.082(2) Uani 1 1 d . . .
H68A H 0.3449 1.1947 1.1733 0.099 Uiso 1 1 calc R . .
C69 C 0.3613(4) 1.4736(5) 1.4138(3) 0.0738(19) Uani 1 1 d . . .
C70 C 0.4209(4) 1.4384(5) 1.4570(3) 0.0720(18) Uani 1 1 d . . .
C71 C 0.4554(3) 1.3666(4) 1.4320(3) 0.0642(17) Uani 1 1 d . . .
C72 C 0.4221(3) 1.3480(4) 1.3661(3) 0.0643(16) Uani 1 1 d . . .
H72A H 0.4550 1.3711 1.3326 0.077 Uiso 1 1 calc R . .
C73 C 0.1267(5) 1.1104(7) 1.0877(4) 0.150(4) Uani 1 1 d . . .
H73A H 0.1259 1.1715 1.0711 0.225 Uiso 1 1 calc R . .
H73B H 0.0844 1.1007 1.1143 0.225 Uiso 1 1 calc R . .
H73C H 0.1260 1.0677 1.0525 0.225 Uiso 1 1 calc R . .
C74 C 0.3844(4) 1.5624(5) 1.3818(3) 0.108(3) Uani 1 1 d . . .
H74A H 0.4302 1.5536 1.3600 0.162 Uiso 1 1 calc R . .
H74B H 0.3899 1.6091 1.4139 0.162 Uiso 1 1 calc R . .
H74C H 0.3476 1.5806 1.3511 0.162 Uiso 1 1 calc R . .
C75 C 0.2884(4) 1.4820(6) 1.4474(3) 0.109(3) Uani 1 1 d . . .
H75A H 0.2755 1.4243 1.4662 0.163 Uiso 1 1 calc R . .
H75B H 0.2515 1.4996 1.4167 0.163 Uiso 1 1 calc R . .
H75C H 0.2918 1.5274 1.4806 0.163 Uiso 1 1 calc R . .
C76 C 0.5044(5) 1.4986(7) 1.5371(4) 0.134(4) Uani 1 1 d . . .
H76A H 0.5247 1.4389 1.5468 0.160 Uiso 1 1 calc R . .
H76B H 0.5027 1.5336 1.5768 0.160 Uiso 1 1 calc R . .
C77 C 0.5528(5) 1.5478(8) 1.4875(6) 0.180(5) Uani 1 1 d . . .
H77A H 0.6017 1.5538 1.5044 0.270 Uiso 1 1 calc R . .
H77B H 0.5330 1.6072 1.4788 0.270 Uiso 1 1 calc R . .
H77C H 0.5541 1.5129 1.4483 0.270 Uiso 1 1 calc R . .
C78 C 0.5163(4) 1.3101(5) 1.4573(4) 0.076(2) Uani 1 1 d . . .
C79 C 0.6229(4) 1.2233(5) 1.4275(4) 0.098(2) Uani 1 1 d . . .
H79A H 0.6066 1.1780 1.4591 0.117 Uiso 1 1 calc R . .
C80 C 0.6836(4) 1.2792(7) 1.4556(5) 0.155(4) Uani 1 1 d . . .
H80A H 0.6677 1.3064 1.4953 0.232 Uiso 1 1 calc R . .
H80B H 0.6969 1.3265 1.4257 0.232 Uiso 1 1 calc R . .
H80C H 0.7253 1.2409 1.4638 0.232 Uiso 1 1 calc R . .
C81 C 0.6409(5) 1.1770(7) 1.3653(5) 0.164(4) Uani 1 1 d . . .
H81A H 0.5992 1.1425 1.3507 0.247 Uiso 1 1 calc R . .
H81B H 0.6818 1.1366 1.3716 0.247 Uiso 1 1 calc R . .
H81C H 0.6532 1.2221 1.3335 0.247 Uiso 1 1 calc R . .
S4 S 1.26487(11) 1.15899(14) 0.89198(9) 0.0833(6) Uani 1 1 d . . .
O19 O 1.3301(3) 1.1242(4) 0.9198(2) 0.1126(17) Uani 1 1 d . . .
O20 O 1.1978(3) 1.1611(3) 0.9276(2) 0.0966(15) Uani 1 1 d . . .
O21 O 1.1221(2) 0.8561(3) 0.7956(3) 0.0904(14) Uani 1 1 d . . .
O22 O 1.1748(3) 0.7626(3) 0.7220(2) 0.1061(17) Uani 1 1 d . . .
O23 O 1.1074(2) 1.0502(3) 0.6512(2) 0.0734(12) Uani 1 1 d . . .
O24 O 1.0809(3) 0.8303(3) 0.5873(2) 0.0927(14) Uani 1 1 d . . .
N4 N 1.2475(3) 1.0944(4) 0.8280(3) 0.0747(15) Uani 1 1 d . . .
C82 C 1.1766(4) 1.0810(4) 0.8026(3) 0.0740(19) Uani 1 1 d . . .
H82A H 1.1338 1.1023 0.8216 0.089 Uiso 1 1 calc R . .
C83 C 1.1789(3) 1.0335(4) 0.7472(3) 0.0616(16) Uani 1 1 d . . .
C84 C 1.2557(4) 1.0184(4) 0.7340(3) 0.0668(17) Uani 1 1 d . . .
C85 C 1.2927(4) 0.9730(5) 0.6847(3) 0.088(2) Uani 1 1 d . . .
H85A H 1.2671 0.9453 0.6510 0.106 Uiso 1 1 calc R . .
C86 C 1.3693(4) 0.9704(6) 0.6874(4) 0.106(3) Uani 1 1 d . . .
H86A H 1.3950 0.9404 0.6551 0.127 Uiso 1 1 calc R . .
C87 C 1.4070(4) 1.0110(6) 0.7364(5) 0.100(2) Uani 1 1 d . . .
H87A H 1.4579 1.0089 0.7361 0.120 Uiso 1 1 calc R . .
C88 C 1.3728(4) 1.0546(5) 0.7861(4) 0.087(2) Uani 1 1 d . . .
H88A H 1.3993 1.0813 0.8196 0.105 Uiso 1 1 calc R . .
C89 C 1.2969(4) 1.0572(4) 0.7842(3) 0.0693(18) Uani 1 1 d . . .
C90 C 1.2319(4) 1.3122(6) 0.8273(4) 0.094(2) Uani 1 1 d . . .
H90A H 1.1871 1.2846 0.8183 0.112 Uiso 1 1 calc R . .
C91 C 1.2463(5) 1.3999(7) 0.8058(4) 0.120(3) Uani 1 1 d . . .
H91A H 1.2103 1.4311 0.7828 0.144 Uiso 1 1 calc R . .
C92 C 1.3119(6) 1.4422(6) 0.8175(5) 0.115(3) Uani 1 1 d . . .
C93 C 1.3622(5) 1.3967(8) 0.8523(6) 0.139(4) Uani 1 1 d . . .
H93A H 1.4066 1.4250 0.8621 0.167 Uiso 1 1 calc R . .
C94 C 1.3498(4) 1.3090(7) 0.8739(4) 0.111(3) Uani 1 1 d . . .
H94A H 1.3860 1.2781 0.8969 0.134 Uiso 1 1 calc R . .
C95 C 1.2838(4) 1.2673(5) 0.8615(3) 0.0716(18) Uani 1 1 d . . .
C96 C 1.1136(3) 1.0017(4) 0.7112(3) 0.0616(17) Uani 1 1 d . . .
H96A H 1.0696 1.0127 0.7370 0.074 Uiso 1 1 calc R . .
C97 C 1.1152(3) 0.9031(4) 0.6900(3) 0.0596(16) Uani 1 1 d . . .
C98 C 1.0940(3) 0.8968(5) 0.6289(4) 0.0676(17) Uani 1 1 d . . .
C99 C 1.0760(4) 0.9902(4) 0.6033(3) 0.0727(18) Uani 1 1 d . . .
C100 C 1.3267(6) 1.5394(7) 0.7932(6) 0.196(5) Uani 1 1 d . . .
H10B H 1.2848 1.5612 0.7698 0.293 Uiso 1 1 calc R . .
H10C H 1.3687 1.5390 0.7654 0.293 Uiso 1 1 calc R . .
H10D H 1.3361 1.5788 0.8293 0.293 Uiso 1 1 calc R . .
C101 C 0.9934(4) 1.0052(5) 0.5973(3) 0.103(2) Uani 1 1 d . . .
H10E H 0.9703 0.9910 0.6376 0.155 Uiso 1 1 calc R . .
H10F H 0.9740 0.9663 0.5641 0.155 Uiso 1 1 calc R . .
H10G H 0.9840 1.0679 0.5864 0.155 Uiso 1 1 calc R . .
C102 C 1.1139(4) 1.0116(5) 0.5389(3) 0.106(3) Uani 1 1 d . . .
H10H H 1.1656 1.0010 0.5430 0.159 Uiso 1 1 calc R . .
H10I H 1.1054 1.0743 0.5276 0.159 Uiso 1 1 calc R . .
H10J H 1.0942 0.9728 0.5057 0.159 Uiso 1 1 calc R . .
C103 C 1.0729(5) 0.7385(5) 0.6105(4) 0.118(3) Uani 1 1 d . . .
H10K H 1.0405 0.7374 0.6475 0.142 Uiso 1 1 calc R . .
H10L H 1.1202 0.7143 0.6235 0.142 Uiso 1 1 calc R . .
C104 C 1.0417(6) 0.6826(6) 0.5578(4) 0.167(5) Uani 1 1 d . . .
H10M H 1.0356 0.6208 0.5724 0.251 Uiso 1 1 calc R . .
H10N H 1.0744 0.6835 0.5216 0.251 Uiso 1 1 calc R . .
H10O H 0.9950 0.7071 0.5451 0.251 Uiso 1 1 calc R . .
C105 C 1.1401(4) 0.8317(6) 0.7352(4) 0.083(2) Uani 1 1 d . . .
C106 C 1.1516(5) 0.8026(6) 0.8492(4) 0.113(3) Uani 1 1 d . . .
H10P H 1.1567 0.7389 0.8353 0.135 Uiso 1 1 calc R . .
C107 C 1.2266(5) 0.8398(9) 0.8656(5) 0.201(6) Uani 1 1 d . . .
H10Q H 1.2591 0.8297 0.8300 0.302 Uiso 1 1 calc R . .
H10R H 1.2454 0.8092 0.9031 0.302 Uiso 1 1 calc R . .
H10S H 1.2231 0.9041 0.8740 0.302 Uiso 1 1 calc R . .
C108 C 1.0976(6) 0.8068(11) 0.9005(5) 0.261(9) Uani 1 1 d . . .
H10T H 1.0526 0.7796 0.8859 0.391 Uiso 1 1 calc R . .
H10U H 1.0890 0.8694 0.9119 0.391 Uiso 1 1 calc R . .
H10V H 1.1156 0.7741 0.9375 0.391 Uiso 1 1 calc R . .
S1 S 1.13006(13) 1.34231(18) 0.58602(10) 0.1031(7) Uani 1 1 d . . .
O1 O 1.1052(3) 1.2629(4) 0.5520(2) 0.1262(19) Uani 1 1 d . . .
O2 O 1.1236(3) 1.4328(4) 0.5587(3) 0.132(2) Uani 1 1 d . . .
O3 O 0.8069(3) 1.3026(4) 0.7874(2) 0.1047(17) Uani 1 1 d . . .
O4 O 0.8788(2) 1.2459(3) 0.7102(2) 0.0897(14) Uani 1 1 d U . .
O5 O 1.04432(19) 1.2124(3) 0.84530(19) 0.0656(11) Uani 1 1 d . . .
O6 O 0.8738(2) 1.2217(4) 0.9238(2) 0.0975(16) Uani 1 1 d . . .
N1 N 1.0804(3) 1.3443(4) 0.6537(3) 0.0824(16) Uani 1 1 d . . .
C1 C 1.0537(4) 1.2669(5) 0.6837(4) 0.0794(19) Uani 1 1 d . . .
H1A H 1.0512 1.2097 0.6644 0.095 Uiso 1 1 calc R . .
C2 C 1.0319(3) 1.2843(4) 0.7442(3) 0.0640(17) Uani 1 1 d . . .
C3 C 1.0479(3) 1.3794(4) 0.7560(4) 0.0701(18) Uani 1 1 d . . .
C4 C 1.0398(4) 1.4358(5) 0.8088(4) 0.087(2) Uani 1 1 d . . .
H4A H 1.0170 1.4146 0.8460 0.104 Uiso 1 1 calc R . .
C5 C 1.0661(5) 1.5238(6) 0.8056(5) 0.113(3) Uani 1 1 d . . .
H5A H 1.0623 1.5615 0.8415 0.135 Uiso 1 1 calc R . .
C6 C 1.0977(5) 1.5569(5) 0.7508(6) 0.107(3) Uani 1 1 d . . .
H6A H 1.1150 1.6167 0.7504 0.128 Uiso 1 1 calc R . .
C7 C 1.1046(4) 1.5044(6) 0.6964(5) 0.101(2) Uani 1 1 d . . .
H7A H 1.1253 1.5277 0.6590 0.122 Uiso 1 1 calc R . .
C8 C 1.0795(4) 1.4150(5) 0.6994(4) 0.081(2) Uani 1 1 d . . .
C9 C 1.2202(4) 1.3255(7) 0.6130(3) 0.088(2) Uani 1 1 d . . .
C10 C 1.2426(5) 1.2393(6) 0.6307(3) 0.098(2) Uani 1 1 d . . .
H10A H 1.2099 1.1906 0.6296 0.117 Uiso 1 1 calc R . .
C11 C 1.3135(6) 1.2265(6) 0.6502(4) 0.107(3) Uani 1 1 d . . .
H11A H 1.3281 1.1682 0.6625 0.128 Uiso 1 1 calc R . .
C12 C 1.3641(6) 1.2960(9) 0.6523(4) 0.111(3) Uani 1 1 d . . .
C13 C 1.3397(6) 1.3803(8) 0.6346(5) 0.129(3) Uani 1 1 d . . .
H13A H 1.3720 1.4293 0.6367 0.155 Uiso 1 1 calc R . .
C14 C 1.2693(6) 1.3957(6) 0.6138(4) 0.115(3) Uani 1 1 d . . .
H14A H 1.2551 1.4537 0.6003 0.138 Uiso 1 1 calc R . .
C15 C 0.9994(3) 1.2166(4) 0.7882(3) 0.0613(16) Uani 1 1 d . . .
H15A H 0.9994 1.1566 0.7672 0.074 Uiso 1 1 calc R . .
C16 C 0.9229(3) 1.2363(4) 0.8136(3) 0.0599(16) Uani 1 1 d . . .
C17 C 0.9243(3) 1.2221(4) 0.8769(4) 0.0689(18) Uani 1 1 d . . .
C18 C 0.9991(3) 1.1972(4) 0.9020(3) 0.0652(17) Uani 1 1 d . . .
C19 C 1.4414(5) 1.2800(8) 0.6727(5) 0.158(4) Uani 1 1 d . . .
H19A H 1.4480 1.2166 0.6830 0.236 Uiso 1 1 calc R . .
H19B H 1.4523 1.3165 0.7100 0.236 Uiso 1 1 calc R . .
H19C H 1.4738 1.2965 0.6382 0.236 Uiso 1 1 calc R . .
C20 C 1.0042(3) 1.0976(5) 0.9204(3) 0.092(2) Uani 1 1 d . . .
H20A H 0.9862 1.0606 0.8855 0.138 Uiso 1 1 calc R . .
H20B H 0.9752 1.0866 0.9581 0.138 Uiso 1 1 calc R . .
H20C H 1.0544 1.0821 0.9292 0.138 Uiso 1 1 calc R . .
C21 C 1.0270(3) 1.2596(5) 0.9544(3) 0.099(2) Uani 1 1 d . . .
H21A H 1.0222 1.3220 0.9406 0.148 Uiso 1 1 calc R . .
H21B H 1.0777 1.2464 0.9629 0.148 Uiso 1 1 calc R . .
H21C H 0.9990 1.2503 0.9929 0.148 Uiso 1 1 calc R . .
C22 C 0.7983(4) 1.1998(6) 0.9098(4) 0.099(2) Uani 1 1 d . . .
H22A H 0.7956 1.1520 0.8775 0.119 Uiso 1 1 calc R . .
H22B H 0.7728 1.2532 0.8934 0.119 Uiso 1 1 calc R . .
C23 C 0.7642(4) 1.1684(6) 0.9710(4) 0.126(3) Uani 1 1 d . . .
H23A H 0.7138 1.1529 0.9633 0.189 Uiso 1 1 calc R . .
H23B H 0.7670 1.2163 1.0025 0.189 Uiso 1 1 calc R . .
H23C H 0.7899 1.1156 0.9867 0.189 Uiso 1 1 calc R . .
C24 C 0.8628(4) 1.2639(4) 0.7717(4) 0.0708(18) Uani 1 1 d . . .
C25 C 0.8321(4) 1.2962(9) 0.6598(4) 0.143(4) Uani 1 1 d U . .
H25A H 0.8081 1.3498 0.6786 0.171 Uiso 1 1 calc R . .
C26 C 0.7836(8) 1.2325(10) 0.6444(6) 0.225(6) Uani 1 1 d U . .
H26A H 0.7495 1.2566 0.6134 0.337 Uiso 1 1 calc R . .
H26B H 0.7577 1.2139 0.6824 0.337 Uiso 1 1 calc R . .
H26C H 0.8085 1.1808 0.6263 0.337 Uiso 1 1 calc R . .
C27 C 0.8786(7) 1.3215(10) 0.6075(6) 0.216(5) Uani 1 1 d U . .
H27A H 0.8503 1.3529 0.5752 0.325 Uiso 1 1 calc R . .
H27B H 0.8999 1.2676 0.5890 0.325 Uiso 1 1 calc R . .
H27C H 0.9169 1.3609 0.6230 0.325 Uiso 1 1 calc R . .


_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
S2 O8 1.427(4) . ?
S2 O7 1.430(4) . ?
S2 N2 1.661(5) . ?
S2 C36 1.727(7) . ?
O9 C51 1.198(7) . ?
O10 C51 1.355(7) . ?
O10 C52 1.472(7) . ?
O11 C42 1.435(6) . ?
O11 C45 1.443(7) . ?
O12 C44 1.327(6) . ?
O12 C49 1.431(7) . ?
N2 C35 1.388(7) . ?
N2 C28 1.406(6) . ?
C28 C29 1.335(7) . ?
C28 H28A 0.9300 . ?
C29 C30 1.436(7) . ?
C29 C42 1.493(7) . ?
C30 C35 1.394(7) . ?
C30 C31 1.398(8) . ?
C31 C32 1.381(9) . ?
C31 H31A 0.9300 . ?
C32 C33 1.364(9) . ?
C32 H32A 0.9300 . ?
C33 C34 1.388(9) . ?
C33 H33A 0.9300 . ?
C34 C35 1.381(8) . ?
C34 H34A 0.9300 . ?
C36 C37 1.357(8) . ?
C36 C41 1.397(8) . ?
C37 C38 1.406(10) . ?
C37 H37A 0.9300 . ?
C38 C39 1.347(9) . ?
C38 H38A 0.9300 . ?
C39 C40 1.340(10) . ?
C39 C46 1.515(10) . ?
C40 C41 1.377(10) . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9300 . ?
C42 C43 1.513(7) . ?
C42 H42A 0.9800 . ?
C43 C44 1.336(8) . ?
C43 C51 1.461(9) . ?
C44 C45 1.516(8) . ?
C45 C48 1.521(9) . ?
C45 C47 1.529(9) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.509(8) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C52 C53 1.482(9) . ?
C52 C54 1.498(9) . ?
C52 H52A 0.9800 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
S3 O13 1.419(5) . ?
S3 O14 1.428(4) . ?
S3 N3 1.672(5) . ?
S3 C63 1.729(7) . ?
O15 C78 1.201(7) . ?
O16 C78 1.326(7) . ?
O16 C79 1.490(8) . ?
O17 C72 1.438(7) . ?
O17 C69 1.441(7) . ?
O18 C70 1.350(7) . ?
O18 C76 1.442(9) . ?
N3 C55 1.390(7) . ?
N3 C62 1.396(7) . ?
C55 C56 1.340(7) . ?
C55 H55A 0.9300 . ?
C56 C57 1.451(7) . ?
C56 C72 1.490(8) . ?
C57 C62 1.400(8) . ?
C57 C58 1.401(8) . ?
C58 C59 1.372(9) . ?
C58 H58A 0.9300 . ?
C59 C60 1.372(9) . ?
C59 H59A 0.9300 . ?
C60 C61 1.367(8) . ?
C60 H60A 0.9300 . ?
C61 C62 1.380(8) . ?
C61 H61A 0.9300 . ?
C63 C64 1.384(8) . ?
C63 C68 1.392(8) . ?
C64 C65 1.389(9) . ?
C64 H64A 0.9300 . ?
C65 C66 1.385(10) . ?
C65 H65A 0.9300 . ?
C66 C67 1.361(10) . ?
C66 C73 1.507(10) . ?
C67 C68 1.369(9) . ?
C67 H67A 0.9300 . ?
C68 H68A 0.9300 . ?
C69 C70 1.496(8) . ?
C69 C75 1.509(8) . ?
C69 C74 1.521(9) . ?
C70 C71 1.333(8) . ?
C71 C78 1.478(9) . ?
C71 C72 1.518(7) . ?
C72 H72A 0.9800 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 C77 1.539(12) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C79 C80 1.493(10) . ?
C79 C81 1.496(10) . ?
C79 H79A 0.9800 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
S4 O19 1.415(5) . ?
S4 O20 1.432(4) . ?
S4 N4 1.658(5) . ?
S4 C95 1.742(7) . ?
O21 C105 1.345(8) . ?
O21 C106 1.462(8) . ?
O22 C105 1.226(8) . ?
O23 C96 1.437(6) . ?
O23 C99 1.442(7) . ?
O24 C98 1.321(7) . ?
O24 C103 1.435(8) . ?
N4 C89 1.393(7) . ?
N4 C82 1.408(7) . ?
C82 C83 1.344(8) . ?
C82 H82A 0.9300 . ?
C83 C84 1.446(8) . ?
C83 C96 1.478(8) . ?
C84 C85 1.395(8) . ?
C84 C89 1.402(8) . ?
C85 C86 1.399(9) . ?
C85 H85A 0.9300 . ?
C86 C87 1.362(9) . ?
C86 H86A 0.9300 . ?
C87 C88 1.364(9) . ?
C87 H87A 0.9300 . ?
C88 C89 1.387(8) . ?
C88 H88A 0.9300 . ?
C90 C95 1.351(8) . ?
C90 C91 1.385(10) . ?
C90 H90A 0.9300 . ?
C91 C92 1.368(11) . ?
C91 H91A 0.9300 . ?
C92 C93 1.342(11) . ?
C92 C100 1.534(12) . ?
C93 C94 1.380(11) . ?
C93 H93A 0.9300 . ?
C94 C95 1.374(9) . ?
C94 H94A 0.9300 . ?
C96 C97 1.510(8) . ?
C96 H96A 0.9800 . ?
C97 C98 1.327(8) . ?
C97 C105 1.474(10) . ?
C98 C99 1.502(8) . ?
C99 C101 1.526(8) . ?
C99 C102 1.540(8) . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C100 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
C101 H10G 0.9600 . ?
C102 H10H 0.9600 . ?
C102 H10I 0.9600 . ?
C102 H10J 0.9600 . ?
C103 C104 1.477(9) . ?
C103 H10K 0.9700 . ?
C103 H10L 0.9700 . ?
C104 H10M 0.9600 . ?
C104 H10N 0.9600 . ?
C104 H10O 0.9600 . ?
C106 C108 1.453(11) . ?
C106 C107 1.510(10) . ?
C106 H10P 0.9800 . ?
C107 H10Q 0.9600 . ?
C107 H10R 0.9600 . ?
C107 H10S 0.9600 . ?
C108 H10T 0.9600 . ?
C108 H10U 0.9600 . ?
C108 H10V 0.9600 . ?
S1 O1 1.432(6) . ?
S1 O2 1.446(5) . ?
S1 N1 1.673(5) . ?
S1 C9 1.751(8) . ?
O3 C24 1.213(7) . ?
O4 C24 1.335(7) . ?
O4 C25 1.534(9) . ?
O5 C15 1.438(6) . ?
O5 C18 1.457(6) . ?
O6 C17 1.342(7) . ?
O6 C22 1.443(7) . ?
N1 C1 1.383(7) . ?
N1 C8 1.405(8) . ?
C1 C2 1.341(8) . ?
C1 H1A 0.9300 . ?
C2 C3 1.444(8) . ?
C2 C15 1.474(8) . ?
C3 C4 1.381(8) . ?
C3 C8 1.408(9) . ?
C4 C5 1.376(10) . ?
C4 H4A 0.9300 . ?
C5 C6 1.365(10) . ?
C5 H5A 0.9300 . ?
C6 C7 1.372(10) . ?
C6 H6A 0.9300 . ?
C7 C8 1.388(10) . ?
C7 H7A 0.9300 . ?
C9 C14 1.364(10) . ?
C9 C10 1.375(10) . ?
C10 C11 1.365(10) . ?
C10 H10A 0.9300 . ?
C11 C12 1.374(11) . ?
C11 H11A 0.9300 . ?
C12 C13 1.362(11) . ?
C12 C19 1.490(11) . ?
C13 C14 1.372(11) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.521(7) . ?
C15 H15A 0.9800 . ?
C16 C17 1.329(7) . ?
C16 C24 1.454(8) . ?
C17 C18 1.502(8) . ?
C18 C21 1.506(8) . ?
C18 C20 1.510(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.489(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C26 1.323(14) . ?
C25 C27 1.430(12) . ?
C25 H25A 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 S2 O7 121.8(3) . . ?
O8 S2 N2 105.3(3) . . ?
O7 S2 N2 106.5(3) . . ?
O8 S2 C36 110.2(3) . . ?
O7 S2 C36 108.2(3) . . ?
N2 S2 C36 103.3(3) . . ?
C51 O10 C52 118.4(5) . . ?
C42 O11 C45 111.0(4) . . ?
C44 O12 C49 119.7(5) . . ?
C35 N2 C28 107.3(5) . . ?
C35 N2 S2 127.5(4) . . ?
C28 N2 S2 122.7(4) . . ?
C29 C28 N2 110.6(5) . . ?
C29 C28 H28A 124.7 . . ?
N2 C28 H28A 124.7 . . ?
C28 C29 C30 106.6(5) . . ?
C28 C29 C42 125.2(6) . . ?
C30 C29 C42 128.2(5) . . ?
C35 C30 C31 118.4(6) . . ?
C35 C30 C29 108.1(5) . . ?
C31 C30 C29 133.5(6) . . ?
C32 C31 C30 118.8(7) . . ?
C32 C31 H31A 120.6 . . ?
C30 C31 H31A 120.6 . . ?
C33 C32 C31 121.3(7) . . ?
C33 C32 H32A 119.4 . . ?
C31 C32 H32A 119.4 . . ?
C32 C33 C34 121.9(7) . . ?
C32 C33 H33A 119.1 . . ?
C34 C33 H33A 119.1 . . ?
C35 C34 C33 116.5(6) . . ?
C35 C34 H34A 121.7 . . ?
C33 C34 H34A 121.7 . . ?
C34 C35 N2 129.6(6) . . ?
C34 C35 C30 123.1(6) . . ?
N2 C35 C30 107.2(5) . . ?
C37 C36 C41 118.9(7) . . ?
C37 C36 S2 121.8(6) . . ?
C41 C36 S2 119.3(6) . . ?
C36 C37 C38 119.1(7) . . ?
C36 C37 H37A 120.4 . . ?
C38 C37 H37A 120.4 . . ?
C39 C38 C37 122.0(7) . . ?
C39 C38 H38A 119.0 . . ?
C37 C38 H38A 119.0 . . ?
C40 C39 C38 118.2(7) . . ?
C40 C39 C46 121.4(8) . . ?
C38 C39 C46 120.4(8) . . ?
C39 C40 C41 122.4(8) . . ?
C39 C40 H40A 118.8 . . ?
C41 C40 H40A 118.8 . . ?
C40 C41 C36 119.3(7) . . ?
C40 C41 H41A 120.4 . . ?
C36 C41 H41A 120.4 . . ?
O11 C42 C29 110.1(4) . . ?
O11 C42 C43 104.7(4) . . ?
C29 C42 C43 113.2(5) . . ?
O11 C42 H42A 109.6 . . ?
C29 C42 H42A 109.6 . . ?
C43 C42 H42A 109.6 . . ?
C44 C43 C51 132.3(6) . . ?
C44 C43 C42 108.3(5) . . ?
C51 C43 C42 119.3(6) . . ?
O12 C44 C43 135.7(6) . . ?
O12 C44 C45 112.5(5) . . ?
C43 C44 C45 111.7(6) . . ?
O11 C45 C44 102.3(5) . . ?
O11 C45 C48 108.5(6) . . ?
C44 C45 C48 110.7(6) . . ?
O11 C45 C47 107.7(6) . . ?
C44 C45 C47 113.6(6) . . ?
C48 C45 C47 113.3(6) . . ?
C39 C46 H46A 109.5 . . ?
C39 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C39 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O12 C49 C50 105.7(6) . . ?
O12 C49 H49A 110.6 . . ?
C50 C49 H49A 110.6 . . ?
O12 C49 H49B 110.6 . . ?
C50 C49 H49B 110.6 . . ?
H49A C49 H49B 108.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 C51 O10 123.4(6) . . ?
O9 C51 C43 127.4(7) . . ?
O10 C51 C43 109.2(6) . . ?
O10 C52 C53 108.2(5) . . ?
O10 C52 C54 104.4(6) . . ?
C53 C52 C54 114.5(7) . . ?
O10 C52 H52A 109.9 . . ?
C53 C52 H52A 109.9 . . ?
C54 C52 H52A 109.9 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O13 S3 O14 120.8(3) . . ?
O13 S3 N3 106.0(3) . . ?
O14 S3 N3 104.2(3) . . ?
O13 S3 C63 109.8(3) . . ?
O14 S3 C63 109.7(3) . . ?
N3 S3 C63 105.1(3) . . ?
C78 O16 C79 117.3(6) . . ?
C72 O17 C69 110.6(4) . . ?
C70 O18 C76 119.8(6) . . ?
C55 N3 C62 108.3(5) . . ?
C55 N3 S3 123.2(4) . . ?
C62 N3 S3 125.3(4) . . ?
C56 C55 N3 110.8(5) . . ?
C56 C55 H55A 124.6 . . ?
N3 C55 H55A 124.6 . . ?
C55 C56 C57 106.2(5) . . ?
C55 C56 C72 125.5(6) . . ?
C57 C56 C72 128.3(6) . . ?
C62 C57 C58 118.7(6) . . ?
C62 C57 C56 108.0(5) . . ?
C58 C57 C56 133.2(6) . . ?
C59 C58 C57 118.6(7) . . ?
C59 C58 H58A 120.7 . . ?
C57 C58 H58A 120.7 . . ?
C58 C59 C60 121.3(7) . . ?
C58 C59 H59A 119.3 . . ?
C60 C59 H59A 119.3 . . ?
C61 C60 C59 121.8(7) . . ?
C61 C60 H60A 119.1 . . ?
C59 C60 H60A 119.1 . . ?
C60 C61 C62 117.6(7) . . ?
C60 C61 H61A 121.2 . . ?
C62 C61 H61A 121.2 . . ?
C61 C62 N3 131.5(6) . . ?
C61 C62 C57 122.0(6) . . ?
N3 C62 C57 106.5(5) . . ?
C64 C63 C68 119.8(7) . . ?
C64 C63 S3 119.9(6) . . ?
C68 C63 S3 120.3(6) . . ?
C63 C64 C65 119.3(7) . . ?
C63 C64 H64A 120.4 . . ?
C65 C64 H64A 120.4 . . ?
C66 C65 C64 120.8(7) . . ?
C66 C65 H65A 119.6 . . ?
C64 C65 H65A 119.6 . . ?
C67 C66 C65 118.5(8) . . ?
C67 C66 C73 122.7(9) . . ?
C65 C66 C73 118.8(9) . . ?
C66 C67 C68 122.3(8) . . ?
C66 C67 H67A 118.8 . . ?
C68 C67 H67A 118.8 . . ?
C67 C68 C63 119.2(7) . . ?
C67 C68 H68A 120.4 . . ?
C63 C68 H68A 120.4 . . ?
O17 C69 C70 101.6(5) . . ?
O17 C69 C75 108.5(6) . . ?
C70 C69 C75 113.0(6) . . ?
O17 C69 C74 110.2(5) . . ?
C70 C69 C74 110.8(6) . . ?
C75 C69 C74 112.2(6) . . ?
C71 C70 O18 133.4(6) . . ?
C71 C70 C69 112.5(6) . . ?
O18 C70 C69 114.0(6) . . ?
C70 C71 C78 131.2(6) . . ?
C70 C71 C72 107.7(6) . . ?
C78 C71 C72 121.1(6) . . ?
O17 C72 C56 109.3(5) . . ?
O17 C72 C71 103.1(5) . . ?
C56 C72 C71 116.1(5) . . ?
O17 C72 H72A 109.3 . . ?
C56 C72 H72A 109.3 . . ?
C71 C72 H72A 109.3 . . ?
C66 C73 H73A 109.5 . . ?
C66 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C66 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C69 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C69 C75 H75A 109.5 . . ?
C69 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C69 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O18 C76 C77 108.8(7) . . ?
O18 C76 H76A 109.9 . . ?
C77 C76 H76A 109.9 . . ?
O18 C76 H76B 109.9 . . ?
C77 C76 H76B 109.9 . . ?
H76A C76 H76B 108.3 . . ?
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 . . ?
O15 C78 O16 123.4(7) . . ?
O15 C78 C71 125.7(7) . . ?
O16 C78 C71 110.9(6) . . ?
O16 C79 C80 108.9(6) . . ?
O16 C79 C81 103.5(6) . . ?
C80 C79 C81 114.9(8) . . ?
O16 C79 H79A 109.8 . . ?
C80 C79 H79A 109.8 . . ?
C81 C79 H79A 109.8 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O19 S4 O20 121.1(3) . . ?
O19 S4 N4 106.2(3) . . ?
O20 S4 N4 105.3(3) . . ?
O19 S4 C95 107.9(4) . . ?
O20 S4 C95 109.8(3) . . ?
N4 S4 C95 105.4(3) . . ?
C105 O21 C106 118.4(6) . . ?
C96 O23 C99 108.9(5) . . ?
C98 O24 C103 119.4(5) . . ?
C89 N4 C82 107.2(5) . . ?
C89 N4 S4 128.5(5) . . ?
C82 N4 S4 123.4(5) . . ?
C83 C82 N4 111.1(6) . . ?
C83 C82 H82A 124.4 . . ?
N4 C82 H82A 124.4 . . ?
C82 C83 C84 106.0(6) . . ?
C82 C83 C96 124.5(6) . . ?
C84 C83 C96 129.5(6) . . ?
C85 C84 C89 118.7(6) . . ?
C85 C84 C83 133.1(7) . . ?
C89 C84 C83 108.2(6) . . ?
C84 C85 C86 117.9(7) . . ?
C84 C85 H85A 121.0 . . ?
C86 C85 H85A 121.0 . . ?
C87 C86 C85 121.3(7) . . ?
C87 C86 H86A 119.4 . . ?
C85 C86 H86A 119.4 . . ?
C86 C87 C88 122.5(7) . . ?
C86 C87 H87A 118.7 . . ?
C88 C87 H87A 118.7 . . ?
C87 C88 C89 116.8(7) . . ?
C87 C88 H88A 121.6 . . ?
C89 C88 H88A 121.6 . . ?
C88 C89 N4 129.9(7) . . ?
C88 C89 C84 122.7(6) . . ?
N4 C89 C84 107.4(6) . . ?
C95 C90 C91 119.2(7) . . ?
C95 C90 H90A 120.4 . . ?
C91 C90 H90A 120.4 . . ?
C92 C91 C90 122.0(9) . . ?
C92 C91 H91A 119.0 . . ?
C90 C91 H91A 119.0 . . ?
C93 C92 C91 117.8(9) . . ?
C93 C92 C100 121.0(10) . . ?
C91 C92 C100 121.1(11) . . ?
C92 C93 C94 121.6(9) . . ?
C92 C93 H93A 119.2 . . ?
C94 C93 H93A 119.2 . . ?
C95 C94 C93 119.9(8) . . ?
C95 C94 H94A 120.0 . . ?
C93 C94 H94A 120.0 . . ?
C90 C95 C94 119.5(8) . . ?
C90 C95 S4 119.7(6) . . ?
C94 C95 S4 120.7(7) . . ?
O23 C96 C83 110.0(5) . . ?
O23 C96 C97 102.9(5) . . ?
C83 C96 C97 115.6(5) . . ?
O23 C96 H96A 109.4 . . ?
C83 C96 H96A 109.4 . . ?
C97 C96 H96A 109.4 . . ?
C98 C97 C105 130.3(7) . . ?
C98 C97 C96 109.8(6) . . ?
C105 C97 C96 120.0(6) . . ?
O24 C98 C97 136.5(6) . . ?
O24 C98 C99 113.7(6) . . ?
C97 C98 C99 109.7(6) . . ?
O23 C99 C98 103.1(5) . . ?
O23 C99 C101 110.9(5) . . ?
C98 C99 C101 112.0(5) . . ?
O23 C99 C102 107.1(5) . . ?
C98 C99 C102 113.2(6) . . ?
C101 C99 C102 110.2(6) . . ?
C92 C100 H10B 109.5 . . ?
C92 C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C92 C100 H10D 109.5 . . ?
H10B C100 H10D 109.5 . . ?
H10C C100 H10D 109.5 . . ?
C99 C101 H10E 109.5 . . ?
C99 C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C99 C101 H10G 109.5 . . ?
H10E C101 H10G 109.5 . . ?
H10F C101 H10G 109.5 . . ?
C99 C102 H10H 109.5 . . ?
C99 C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C99 C102 H10J 109.5 . . ?
H10H C102 H10J 109.5 . . ?
H10I C102 H10J 109.5 . . ?
O24 C103 C104 108.1(6) . . ?
O24 C103 H10K 110.1 . . ?
C104 C103 H10K 110.1 . . ?
O24 C103 H10L 110.1 . . ?
C104 C103 H10L 110.1 . . ?
H10K C103 H10L 108.4 . . ?
C103 C104 H10M 109.5 . . ?
C103 C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
C103 C104 H10O 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
O22 C105 O21 123.8(8) . . ?
O22 C105 C97 126.9(7) . . ?
O21 C105 C97 109.2(7) . . ?
C108 C106 O21 106.6(7) . . ?
C108 C106 C107 115.9(9) . . ?
O21 C106 C107 107.9(6) . . ?
C108 C106 H10P 108.7 . . ?
O21 C106 H10P 108.7 . . ?
C107 C106 H10P 108.7 . . ?
C106 C107 H10Q 109.5 . . ?
C106 C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C106 C107 H10S 109.5 . . ?
H10Q C107 H10S 109.5 . . ?
H10R C107 H10S 109.5 . . ?
C106 C108 H10T 109.5 . . ?
C106 C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
C106 C108 H10V 109.5 . . ?
H10T C108 H10V 109.5 . . ?
H10U C108 H10V 109.5 . . ?
O1 S1 O2 121.7(4) . . ?
O1 S1 N1 104.8(3) . . ?
O2 S1 N1 105.6(3) . . ?
O1 S1 C9 109.7(4) . . ?
O2 S1 C9 109.2(4) . . ?
N1 S1 C9 104.2(3) . . ?
C24 O4 C25 115.6(6) . . ?
C15 O5 C18 110.4(4) . . ?
C17 O6 C22 120.9(5) . . ?
C1 N1 C8 107.1(5) . . ?
C1 N1 S1 123.9(5) . . ?
C8 N1 S1 126.0(5) . . ?
C2 C1 N1 111.9(6) . . ?
C2 C1 H1A 124.0 . . ?
N1 C1 H1A 124.0 . . ?
C1 C2 C3 106.3(6) . . ?
C1 C2 C15 125.0(6) . . ?
C3 C2 C15 128.7(6) . . ?
C4 C3 C8 119.1(7) . . ?
C4 C3 C2 133.5(7) . . ?
C8 C3 C2 107.4(7) . . ?
C5 C4 C3 118.8(7) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C6 C5 C4 121.5(8) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C7 121.7(8) . . ?
C5 C6 H6A 119.2 . . ?
C7 C6 H6A 119.2 . . ?
C6 C7 C8 117.4(8) . . ?
C6 C7 H7A 121.3 . . ?
C8 C7 H7A 121.3 . . ?
C7 C8 N1 131.3(8) . . ?
C7 C8 C3 121.5(8) . . ?
N1 C8 C3 107.2(6) . . ?
C14 C9 C10 119.6(8) . . ?
C14 C9 S1 120.8(8) . . ?
C10 C9 S1 119.5(8) . . ?
C11 C10 C9 119.0(8) . . ?
C11 C10 H10A 120.5 . . ?
C9 C10 H10A 120.5 . . ?
C10 C11 C12 122.8(9) . . ?
C10 C11 H11A 118.6 . . ?
C12 C11 H11A 118.6 . . ?
C13 C12 C11 116.4(9) . . ?
C13 C12 C19 121.8(11) . . ?
C11 C12 C19 121.8(11) . . ?
C12 C13 C14 122.5(9) . . ?
C12 C13 H13A 118.7 . . ?
C14 C13 H13A 118.7 . . ?
C9 C14 C13 119.6(9) . . ?
C9 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
O5 C15 C2 108.0(5) . . ?
O5 C15 C16 104.1(5) . . ?
C2 C15 C16 117.4(5) . . ?
O5 C15 H15A 109.0 . . ?
C2 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C17 C16 C24 130.2(6) . . ?
C17 C16 C15 107.3(5) . . ?
C24 C16 C15 122.4(6) . . ?
C16 C17 O6 134.8(6) . . ?
C16 C17 C18 113.2(6) . . ?
O6 C17 C18 111.9(6) . . ?
O5 C18 C17 101.5(5) . . ?
O5 C18 C21 107.3(5) . . ?
C17 C18 C21 114.0(5) . . ?
O5 C18 C20 108.5(5) . . ?
C17 C18 C20 112.1(5) . . ?
C21 C18 C20 112.6(6) . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O6 C22 C23 107.4(6) . . ?
O6 C22 H22A 110.2 . . ?
C23 C22 H22A 110.2 . . ?
O6 C22 H22B 110.2 . . ?
C23 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
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 . . ?
O3 C24 O4 122.5(6) . . ?
O3 C24 C16 127.0(7) . . ?
O4 C24 C16 110.4(6) . . ?
C26 C25 C27 113.4(10) . . ?
C26 C25 O4 101.2(11) . . ?
C27 C25 O4 108.1(7) . . ?
C26 C25 H25A 111.2 . . ?
C27 C25 H25A 111.2 . . ?
O4 C25 H25A 111.2 . . ?
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 . . ?

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
O8 S2 N2 C35 -168.5(5) . . . . ?
O7 S2 N2 C35 -38.0(5) . . . . ?
C36 S2 N2 C35 75.9(5) . . . . ?
O8 S2 N2 C28 31.6(5) . . . . ?
O7 S2 N2 C28 162.1(4) . . . . ?
C36 S2 N2 C28 -84.0(5) . . . . ?
C35 N2 C28 C29 3.6(6) . . . . ?
S2 N2 C28 C29 167.0(4) . . . . ?
N2 C28 C29 C30 -1.6(6) . . . . ?
N2 C28 C29 C42 178.2(5) . . . . ?
C28 C29 C30 C35 -0.9(6) . . . . ?
C42 C29 C30 C35 179.2(5) . . . . ?
C28 C29 C30 C31 178.0(6) . . . . ?
C42 C29 C30 C31 -1.9(10) . . . . ?
C35 C30 C31 C32 -2.3(9) . . . . ?
C29 C30 C31 C32 178.9(6) . . . . ?
C30 C31 C32 C33 1.5(11) . . . . ?
C31 C32 C33 C34 0.5(12) . . . . ?
C32 C33 C34 C35 -1.6(10) . . . . ?
C33 C34 C35 N2 177.3(6) . . . . ?
C33 C34 C35 C30 0.7(9) . . . . ?
C28 N2 C35 C34 179.0(6) . . . . ?
S2 N2 C35 C34 16.6(9) . . . . ?
C28 N2 C35 C30 -4.0(6) . . . . ?
S2 N2 C35 C30 -166.4(4) . . . . ?
C31 C30 C35 C34 1.2(9) . . . . ?
C29 C30 C35 C34 -179.7(5) . . . . ?
C31 C30 C35 N2 -176.0(5) . . . . ?
C29 C30 C35 N2 3.1(6) . . . . ?
O8 S2 C36 C37 150.5(5) . . . . ?
O7 S2 C36 C37 15.2(6) . . . . ?
N2 S2 C36 C37 -97.5(6) . . . . ?
O8 S2 C36 C41 -31.4(6) . . . . ?
O7 S2 C36 C41 -166.8(5) . . . . ?
N2 S2 C36 C41 80.6(6) . . . . ?
C41 C36 C37 C38 -1.4(11) . . . . ?
S2 C36 C37 C38 176.6(5) . . . . ?
C36 C37 C38 C39 0.4(12) . . . . ?
C37 C38 C39 C40 -0.6(12) . . . . ?
C37 C38 C39 C46 178.2(7) . . . . ?
C38 C39 C40 C41 2.0(14) . . . . ?
C46 C39 C40 C41 -176.8(8) . . . . ?
C39 C40 C41 C36 -3.1(14) . . . . ?
C37 C36 C41 C40 2.8(11) . . . . ?
S2 C36 C41 C40 -175.3(7) . . . . ?
C45 O11 C42 C29 135.6(5) . . . . ?
C45 O11 C42 C43 13.7(6) . . . . ?
C28 C29 C42 O11 109.7(6) . . . . ?
C30 C29 C42 O11 -70.4(7) . . . . ?
C28 C29 C42 C43 -133.5(6) . . . . ?
C30 C29 C42 C43 46.3(8) . . . . ?
O11 C42 C43 C44 -7.5(6) . . . . ?
C29 C42 C43 C44 -127.5(6) . . . . ?
O11 C42 C43 C51 170.0(5) . . . . ?
C29 C42 C43 C51 50.0(7) . . . . ?
C49 O12 C44 C43 10.2(11) . . . . ?
C49 O12 C44 C45 -166.4(6) . . . . ?
C51 C43 C44 O12 5.3(13) . . . . ?
C42 C43 C44 O12 -177.7(7) . . . . ?
C51 C43 C44 C45 -178.1(7) . . . . ?
C42 C43 C44 C45 -1.0(7) . . . . ?
C42 O11 C45 C44 -13.9(7) . . . . ?
C42 O11 C45 C48 103.2(6) . . . . ?
C42 O11 C45 C47 -133.8(5) . . . . ?
O12 C44 C45 O11 -173.5(5) . . . . ?
C43 C44 C45 O11 9.0(8) . . . . ?
O12 C44 C45 C48 71.0(7) . . . . ?
C43 C44 C45 C48 -106.5(7) . . . . ?
O12 C44 C45 C47 -57.7(8) . . . . ?
C43 C44 C45 C47 124.8(6) . . . . ?
C44 O12 C49 C50 161.1(6) . . . . ?
C52 O10 C51 O9 7.3(9) . . . . ?
C52 O10 C51 C43 -170.4(5) . . . . ?
C44 C43 C51 O9 35.7(12) . . . . ?
C42 C43 C51 O9 -141.1(7) . . . . ?
C44 C43 C51 O10 -146.7(7) . . . . ?
C42 C43 C51 O10 36.5(7) . . . . ?
C51 O10 C52 C53 -84.9(7) . . . . ?
C51 O10 C52 C54 152.8(6) . . . . ?
O13 S3 N3 C55 156.4(5) . . . . ?
O14 S3 N3 C55 28.0(6) . . . . ?
C63 S3 N3 C55 -87.4(5) . . . . ?
O13 S3 N3 C62 -46.2(6) . . . . ?
O14 S3 N3 C62 -174.6(5) . . . . ?
C63 S3 N3 C62 70.0(6) . . . . ?
C62 N3 C55 C56 4.8(7) . . . . ?
S3 N3 C55 C56 165.5(4) . . . . ?
N3 C55 C56 C57 -3.8(7) . . . . ?
N3 C55 C56 C72 178.2(6) . . . . ?
C55 C56 C57 C62 1.5(7) . . . . ?
C72 C56 C57 C62 179.3(6) . . . . ?
C55 C56 C57 C58 -178.7(6) . . . . ?
C72 C56 C57 C58 -0.8(11) . . . . ?
C62 C57 C58 C59 -1.3(9) . . . . ?
C56 C57 C58 C59 178.9(7) . . . . ?
C57 C58 C59 C60 0.4(11) . . . . ?
C58 C59 C60 C61 0.9(12) . . . . ?
C59 C60 C61 C62 -1.1(11) . . . . ?
C60 C61 C62 N3 179.6(6) . . . . ?
C60 C61 C62 C57 0.1(9) . . . . ?
C55 N3 C62 C61 176.9(6) . . . . ?
S3 N3 C62 C61 16.7(10) . . . . ?
C55 N3 C62 C57 -3.6(7) . . . . ?
S3 N3 C62 C57 -163.8(4) . . . . ?
C58 C57 C62 C61 1.1(9) . . . . ?
C56 C57 C62 C61 -179.1(5) . . . . ?
C58 C57 C62 N3 -178.5(5) . . . . ?
C56 C57 C62 N3 1.4(6) . . . . ?
O13 S3 C63 C64 -2.8(6) . . . . ?
O14 S3 C63 C64 132.1(5) . . . . ?
N3 S3 C63 C64 -116.4(5) . . . . ?
O13 S3 C63 C68 178.7(5) . . . . ?
O14 S3 C63 C68 -46.4(6) . . . . ?
N3 S3 C63 C68 65.1(6) . . . . ?
C68 C63 C64 C65 1.0(10) . . . . ?
S3 C63 C64 C65 -177.5(5) . . . . ?
C63 C64 C65 C66 -0.7(11) . . . . ?
C64 C65 C66 C67 -0.5(11) . . . . ?
C64 C65 C66 C73 178.8(7) . . . . ?
C65 C66 C67 C68 1.6(12) . . . . ?
C73 C66 C67 C68 -177.7(7) . . . . ?
C66 C67 C68 C63 -1.3(11) . . . . ?
C64 C63 C68 C67 0.0(10) . . . . ?
S3 C63 C68 C67 178.5(5) . . . . ?
C72 O17 C69 C70 -20.2(6) . . . . ?
C72 O17 C69 C75 -139.5(5) . . . . ?
C72 O17 C69 C74 97.3(6) . . . . ?
C76 O18 C70 C71 29.0(11) . . . . ?
C76 O18 C70 C69 -145.9(7) . . . . ?
O17 C69 C70 C71 11.1(7) . . . . ?
C75 C69 C70 C71 127.2(6) . . . . ?
C74 C69 C70 C71 -105.9(7) . . . . ?
O17 C69 C70 O18 -172.9(5) . . . . ?
C75 C69 C70 O18 -56.9(8) . . . . ?
C74 C69 C70 O18 70.1(7) . . . . ?
O18 C70 C71 C78 5.6(12) . . . . ?
C69 C70 C71 C78 -179.5(6) . . . . ?
O18 C70 C71 C72 -173.4(7) . . . . ?
C69 C70 C71 C72 1.6(7) . . . . ?
C69 O17 C72 C56 145.5(5) . . . . ?
C69 O17 C72 C71 21.4(6) . . . . ?
C55 C56 C72 O17 118.8(6) . . . . ?
C57 C56 C72 O17 -58.7(8) . . . . ?
C55 C56 C72 C71 -125.2(7) . . . . ?
C57 C56 C72 C71 57.4(8) . . . . ?
C70 C71 C72 O17 -13.7(6) . . . . ?
C78 C71 C72 O17 167.2(5) . . . . ?
C70 C71 C72 C56 -133.2(6) . . . . ?
C78 C71 C72 C56 47.7(8) . . . . ?
C70 O18 C76 C77 62.9(9) . . . . ?
C79 O16 C78 O15 3.5(9) . . . . ?
C79 O16 C78 C71 -176.8(5) . . . . ?
C70 C71 C78 O15 36.2(11) . . . . ?
C72 C71 C78 O15 -145.0(7) . . . . ?
C70 C71 C78 O16 -143.5(7) . . . . ?
C72 C71 C78 O16 35.4(8) . . . . ?
C78 O16 C79 C80 -81.0(8) . . . . ?
C78 O16 C79 C81 156.4(6) . . . . ?
O19 S4 N4 C89 -37.9(6) . . . . ?
O20 S4 N4 C89 -167.5(5) . . . . ?
C95 S4 N4 C89 76.5(6) . . . . ?
O19 S4 N4 C82 153.7(5) . . . . ?
O20 S4 N4 C82 24.2(6) . . . . ?
C95 S4 N4 C82 -91.9(6) . . . . ?
C89 N4 C82 C83 3.2(7) . . . . ?
S4 N4 C82 C83 173.7(5) . . . . ?
N4 C82 C83 C84 -2.7(7) . . . . ?
N4 C82 C83 C96 174.8(6) . . . . ?
C82 C83 C84 C85 179.0(7) . . . . ?
C96 C83 C84 C85 1.7(11) . . . . ?
C82 C83 C84 C89 1.1(7) . . . . ?
C96 C83 C84 C89 -176.2(6) . . . . ?
C89 C84 C85 C86 -1.4(10) . . . . ?
C83 C84 C85 C86 -179.1(7) . . . . ?
C84 C85 C86 C87 -0.1(11) . . . . ?
C85 C86 C87 C88 1.3(13) . . . . ?
C86 C87 C88 C89 -0.9(11) . . . . ?
C87 C88 C89 N4 178.4(7) . . . . ?
C87 C88 C89 C84 -0.7(10) . . . . ?
C82 N4 C89 C88 178.4(6) . . . . ?
S4 N4 C89 C88 8.6(10) . . . . ?
C82 N4 C89 C84 -2.4(7) . . . . ?
S4 N4 C89 C84 -172.2(5) . . . . ?
C85 C84 C89 C88 1.8(9) . . . . ?
C83 C84 C89 C88 -179.9(6) . . . . ?
C85 C84 C89 N4 -177.4(5) . . . . ?
C83 C84 C89 N4 0.8(7) . . . . ?
C95 C90 C91 C92 0.9(13) . . . . ?
C90 C91 C92 C93 -1.7(15) . . . . ?
C90 C91 C92 C100 180.0(9) . . . . ?
C91 C92 C93 C94 2.3(15) . . . . ?
C100 C92 C93 C94 -179.5(10) . . . . ?
C92 C93 C94 C95 -1.9(15) . . . . ?
C91 C90 C95 C94 -0.5(11) . . . . ?
C91 C90 C95 S4 177.0(6) . . . . ?
C93 C94 C95 C90 1.0(12) . . . . ?
C93 C94 C95 S4 -176.5(7) . . . . ?
O19 S4 C95 C90 174.3(5) . . . . ?
O20 S4 C95 C90 -51.9(6) . . . . ?
N4 S4 C95 C90 61.1(6) . . . . ?
O19 S4 C95 C94 -8.3(6) . . . . ?
O20 S4 C95 C94 125.6(6) . . . . ?
N4 S4 C95 C94 -121.4(6) . . . . ?
C99 O23 C96 C83 146.9(5) . . . . ?
C99 O23 C96 C97 23.3(6) . . . . ?
C82 C83 C96 O23 111.8(6) . . . . ?
C84 C83 C96 O23 -71.3(8) . . . . ?
C82 C83 C96 C97 -132.3(6) . . . . ?
C84 C83 C96 C97 44.6(9) . . . . ?
O23 C96 C97 C98 -14.1(6) . . . . ?
C83 C96 C97 C98 -133.9(6) . . . . ?
O23 C96 C97 C105 164.2(5) . . . . ?
C83 C96 C97 C105 44.4(8) . . . . ?
C103 O24 C98 C97 14.6(11) . . . . ?
C103 O24 C98 C99 -160.2(6) . . . . ?
C105 C97 C98 O24 6.8(12) . . . . ?
C96 C97 C98 O24 -175.2(7) . . . . ?
C105 C97 C98 C99 -178.3(6) . . . . ?
C96 C97 C98 C99 -0.2(7) . . . . ?
C96 O23 C99 C98 -23.5(6) . . . . ?
C96 O23 C99 C101 96.6(6) . . . . ?
C96 O23 C99 C102 -143.1(5) . . . . ?
O24 C98 C99 O23 -169.4(5) . . . . ?
C97 C98 C99 O23 14.4(6) . . . . ?
O24 C98 C99 C101 71.2(7) . . . . ?
C97 C98 C99 C101 -105.0(6) . . . . ?
O24 C98 C99 C102 -54.1(8) . . . . ?
C97 C98 C99 C102 129.7(6) . . . . ?
C98 O24 C103 C104 166.8(7) . . . . ?
C106 O21 C105 O22 6.4(10) . . . . ?
C106 O21 C105 C97 -170.4(6) . . . . ?
C98 C97 C105 O22 33.2(11) . . . . ?
C96 C97 C105 O22 -144.7(7) . . . . ?
C98 C97 C105 O21 -150.1(6) . . . . ?
C96 C97 C105 O21 32.0(8) . . . . ?
C105 O21 C106 C108 -149.4(9) . . . . ?
C105 O21 C106 C107 85.5(9) . . . . ?
O1 S1 N1 C1 29.9(6) . . . . ?
O2 S1 N1 C1 159.6(6) . . . . ?
C9 S1 N1 C1 -85.4(6) . . . . ?
O1 S1 N1 C8 -172.7(6) . . . . ?
O2 S1 N1 C8 -43.0(6) . . . . ?
C9 S1 N1 C8 72.0(7) . . . . ?
C8 N1 C1 C2 3.6(7) . . . . ?
S1 N1 C1 C2 164.6(5) . . . . ?
N1 C1 C2 C3 -2.3(7) . . . . ?
N1 C1 C2 C15 178.5(5) . . . . ?
C1 C2 C3 C4 -178.2(7) . . . . ?
C15 C2 C3 C4 1.0(11) . . . . ?
C1 C2 C3 C8 0.1(7) . . . . ?
C15 C2 C3 C8 179.3(6) . . . . ?
C8 C3 C4 C5 -3.1(10) . . . . ?
C2 C3 C4 C5 175.1(7) . . . . ?
C3 C4 C5 C6 2.1(12) . . . . ?
C4 C5 C6 C7 0.2(13) . . . . ?
C5 C6 C7 C8 -1.3(12) . . . . ?
C6 C7 C8 N1 -178.0(7) . . . . ?
C6 C7 C8 C3 0.2(11) . . . . ?
C1 N1 C8 C7 175.2(7) . . . . ?
S1 N1 C8 C7 14.6(11) . . . . ?
C1 N1 C8 C3 -3.3(7) . . . . ?
S1 N1 C8 C3 -163.8(5) . . . . ?
C4 C3 C8 C7 2.0(10) . . . . ?
C2 C3 C8 C7 -176.7(6) . . . . ?
C4 C3 C8 N1 -179.4(6) . . . . ?
C2 C3 C8 N1 2.0(7) . . . . ?
O1 S1 C9 C14 143.7(6) . . . . ?
O2 S1 C9 C14 8.0(7) . . . . ?
N1 S1 C9 C14 -104.5(6) . . . . ?
O1 S1 C9 C10 -33.2(7) . . . . ?
O2 S1 C9 C10 -169.0(6) . . . . ?
N1 S1 C9 C10 78.5(6) . . . . ?
C14 C9 C10 C11 1.4(11) . . . . ?
S1 C9 C10 C11 178.4(6) . . . . ?
C9 C10 C11 C12 -0.6(12) . . . . ?
C10 C11 C12 C13 0.8(13) . . . . ?
C10 C11 C12 C19 -179.1(8) . . . . ?
C11 C12 C13 C14 -1.9(14) . . . . ?
C19 C12 C13 C14 177.9(8) . . . . ?
C10 C9 C14 C13 -2.4(12) . . . . ?
S1 C9 C14 C13 -179.4(7) . . . . ?
C12 C13 C14 C9 2.8(14) . . . . ?
C18 O5 C15 C2 144.6(5) . . . . ?
C18 O5 C15 C16 19.2(6) . . . . ?
C1 C2 C15 O5 122.1(6) . . . . ?
C3 C2 C15 O5 -56.9(8) . . . . ?
C1 C2 C15 C16 -120.8(7) . . . . ?
C3 C2 C15 C16 60.2(8) . . . . ?
O5 C15 C16 C17 -13.4(6) . . . . ?
C2 C15 C16 C17 -132.6(6) . . . . ?
O5 C15 C16 C24 167.5(5) . . . . ?
C2 C15 C16 C24 48.3(8) . . . . ?
C24 C16 C17 O6 4.8(12) . . . . ?
C15 C16 C17 O6 -174.2(7) . . . . ?
C24 C16 C17 C18 -177.9(6) . . . . ?
C15 C16 C17 C18 3.0(7) . . . . ?
C22 O6 C17 C16 27.5(11) . . . . ?
C22 O6 C17 C18 -149.8(6) . . . . ?
C15 O5 C18 C17 -17.1(6) . . . . ?
C15 O5 C18 C21 -136.9(5) . . . . ?
C15 O5 C18 C20 101.2(5) . . . . ?
C16 C17 C18 O5 8.3(7) . . . . ?
O6 C17 C18 O5 -173.8(5) . . . . ?
C16 C17 C18 C21 123.3(6) . . . . ?
O6 C17 C18 C21 -58.8(7) . . . . ?
C16 C17 C18 C20 -107.2(7) . . . . ?
O6 C17 C18 C20 70.6(7) . . . . ?
C17 O6 C22 C23 157.3(6) . . . . ?
C25 O4 C24 O3 13.8(10) . . . . ?
C25 O4 C24 C16 -162.4(6) . . . . ?
C17 C16 C24 O3 21.3(11) . . . . ?
C15 C16 C24 O3 -159.8(6) . . . . ?
C17 C16 C24 O4 -162.8(6) . . . . ?
C15 C16 C24 O4 16.2(8) . . . . ?
C24 O4 C25 C26 -98.8(10) . . . . ?
C24 O4 C25 C27 141.7(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.035
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_z1
_database_code_depnum_ccdc_archive 'CCDC 926426'
_audit_update_record             
;
2013-02-26 deposited with the CCDC.
2015-01-14 downloaded from the CCDC.
;
#TrackingRef '5bAuCl.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H42 Au Cl N O2 P'
_chemical_formula_weight         808.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.8930(2)
_cell_length_b                   20.6873(4)
_cell_length_c                   9.7453(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.3180(10)
_cell_angle_gamma                90.00
_cell_volume                     1729.17(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    4.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2996
_exptl_absorpt_correction_T_max  0.4437
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20031
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6024
_reflns_number_gt                5567
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0055P)²+0.4347P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6024
_refine_ls_number_parameters     397
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0570
_refine_ls_wR_factor_gt          0.0557
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 1.671634(17) 0.16709(2) 0.589366(16) 0.05943(6) Uani 1 1 d . . .
P1 P 1.46756(14) 0.21999(6) 0.45891(12) 0.0501(3) Uani 1 1 d . . .
Cl1 Cl 1.89096(18) 0.11692(9) 0.71870(18) 0.0942(5) Uani 1 1 d . . .
O1 O 1.4527(4) 0.29409(15) 0.5053(3) 0.0515(8) Uani 1 1 d . . .
O2 O 1.5033(4) 0.22635(17) 0.3061(3) 0.0614(8) Uani 1 1 d . . .
N1 N 1.2898(5) 0.1952(2) 0.4503(4) 0.0523(11) Uani 1 1 d . . .
C1 C 1.4051(5) 0.3886(3) 0.1516(5) 0.0628(13) Uani 1 1 d . . .
C2 C 1.4187(7) 0.4584(3) 0.2002(6) 0.0766(16) Uani 1 1 d . . .
H2A H 1.3720 0.4624 0.2792 0.092 Uiso 1 1 calc R . .
H2B H 1.5284 0.4689 0.2357 0.092 Uiso 1 1 calc R . .
C3 C 1.3459(13) 0.5065(5) 0.0913(9) 0.141(4) Uani 1 1 d . . .
H3A H 1.3083 0.5416 0.1393 0.170 Uiso 1 1 calc R . .
H3B H 1.4273 0.5241 0.0529 0.170 Uiso 1 1 calc R . .
C4 C 1.2246(13) 0.4878(6) -0.0222(12) 0.149(4) Uani 1 1 d . . .
H4A H 1.2194 0.5187 -0.0983 0.179 Uiso 1 1 calc R . .
H4B H 1.1290 0.4923 0.0069 0.179 Uiso 1 1 calc R . .
C5 C 1.2243(9) 0.4223(5) -0.0840(7) 0.116(3) Uani 1 1 d . . .
H5A H 1.2699 0.4249 -0.1639 0.139 Uiso 1 1 calc R . .
H5B H 1.1170 0.4083 -0.1204 0.139 Uiso 1 1 calc R . .
C6 C 1.3113(6) 0.3719(4) 0.0185(6) 0.0773(16) Uani 1 1 d . . .
C7 C 1.2946(7) 0.3081(4) -0.0192(5) 0.087(2) Uani 1 1 d . . .
H7A H 1.2376 0.2981 -0.1113 0.104 Uiso 1 1 calc R . .
C8 C 1.3579(6) 0.2564(3) 0.0720(5) 0.0757(17) Uani 1 1 d . . .
C9 C 1.4444(5) 0.2758(3) 0.2062(5) 0.0577(12) Uani 1 1 d . . .
C10 C 1.4809(6) 0.3390(3) 0.2439(5) 0.0548(13) Uani 1 1 d . . .
C11 C 1.3334(8) 0.1858(3) 0.0294(6) 0.099(3) Uani 1 1 d . . .
H11A H 1.3881 0.1590 0.1071 0.149 Uiso 1 1 calc R . .
H11B H 1.3726 0.1778 -0.0519 0.149 Uiso 1 1 calc R . .
H11C H 1.2242 0.1759 0.0061 0.149 Uiso 1 1 calc R . .
C12 C 1.8384(6) 0.4061(3) 0.5050(6) 0.0654(13) Uani 1 1 d . . .
C13 C 1.9871(7) 0.4434(3) 0.5096(8) 0.0857(18) Uani 1 1 d . . .
H13A H 1.9710 0.4884 0.5291 0.103 Uiso 1 1 calc R . .
H13B H 2.0699 0.4270 0.5878 0.103 Uiso 1 1 calc R . .
C14 C 2.0378(9) 0.4394(5) 0.3787(10) 0.121(3) Uani 1 1 d . . .
H14A H 2.1001 0.4774 0.3740 0.145 Uiso 1 1 calc R . .
H14B H 2.1058 0.4021 0.3865 0.145 Uiso 1 1 calc R . .
C15 C 1.9242(11) 0.4346(7) 0.2511(10) 0.156(4) Uani 1 1 d . . .
H15A H 1.9738 0.4160 0.1828 0.187 Uiso 1 1 calc R . .
H15B H 1.8951 0.4784 0.2197 0.187 Uiso 1 1 calc R . .
C16 C 1.7809(7) 0.3994(3) 0.2375(6) 0.0835(17) Uani 1 1 d . . .
H16A H 1.7895 0.3578 0.1941 0.100 Uiso 1 1 calc R . .
H16B H 1.6967 0.4229 0.1734 0.100 Uiso 1 1 calc R . .
C17 C 1.7373(5) 0.3878(3) 0.3770(5) 0.0577(12) Uani 1 1 d . . .
C18 C 1.6005(5) 0.3543(2) 0.3771(4) 0.0501(10) Uani 1 1 d . . .
C19 C 1.5810(5) 0.3342(2) 0.5066(5) 0.0508(10) Uani 1 1 d . . .
C20 C 1.6809(5) 0.3497(2) 0.6374(5) 0.0569(11) Uani 1 1 d . . .
C21 C 1.8081(6) 0.3872(3) 0.6315(6) 0.0650(13) Uani 1 1 d . . .
H21A H 1.8766 0.4003 0.7166 0.078 Uiso 1 1 calc R . .
C22 C 1.6512(7) 0.3270(3) 0.7741(5) 0.0774(16) Uani 1 1 d . . .
H22A H 1.5577 0.3015 0.7536 0.116 Uiso 1 1 calc R . .
H22B H 1.6392 0.3637 0.8306 0.116 Uiso 1 1 calc R . .
H22C H 1.7376 0.3013 0.8256 0.116 Uiso 1 1 calc R . .
C23 C 1.0223(7) 0.2372(3) 0.1674(6) 0.0772(16) Uani 1 1 d . . .
H23A H 1.1020 0.2637 0.1545 0.093 Uiso 1 1 calc R . .
C24 C 0.9074(9) 0.2165(4) 0.0498(7) 0.097(2) Uani 1 1 d . . .
H24A H 0.9121 0.2278 -0.0413 0.116 Uiso 1 1 calc R . .
C25 C 0.7898(8) 0.1801(5) 0.0678(7) 0.103(3) Uani 1 1 d . . .
H25A H 0.7121 0.1667 -0.0111 0.123 Uiso 1 1 calc R . .
C26 C 0.7826(5) 0.1624(6) 0.2018(7) 0.095(2) Uani 1 1 d . . .
H26A H 0.7007 0.1369 0.2132 0.114 Uiso 1 1 calc R . .
C27 C 0.8978(6) 0.1827(3) 0.3204(6) 0.077(2) Uani 1 1 d . . .
H27A H 0.8922 0.1715 0.4114 0.093 Uiso 1 1 calc R . .
C28 C 1.0203(5) 0.2193(3) 0.3021(5) 0.0611(12) Uani 1 1 d . . .
C29 C 1.1548(6) 0.2420(3) 0.4241(5) 0.0624(13) Uani 1 1 d . . .
H29A H 1.1914 0.2832 0.3951 0.075 Uiso 1 1 calc R . .
C30 C 1.1096(7) 0.2543(3) 0.5632(6) 0.0815(17) Uani 1 1 d . . .
H30A H 1.1991 0.2694 0.6346 0.122 Uiso 1 1 calc R . .
H30B H 1.0725 0.2149 0.5947 0.122 Uiso 1 1 calc R . .
H30C H 1.0289 0.2864 0.5475 0.122 Uiso 1 1 calc R . .
C31 C 1.2008(9) 0.0707(3) 0.2470(7) 0.0865(18) Uani 1 1 d . . .
H31A H 1.1065 0.0928 0.2242 0.104 Uiso 1 1 calc R . .
C32 C 1.2337(13) 0.0301(4) 0.1470(9) 0.111(3) Uani 1 1 d . . .
H32A H 1.1631 0.0258 0.0581 0.133 Uiso 1 1 calc R . .
C33 C 1.3714(15) -0.0040(4) 0.1789(12) 0.123(3) Uani 1 1 d . . .
H33A H 1.3942 -0.0322 0.1128 0.148 Uiso 1 1 calc R . .
C34 C 1.4703(12) 0.0039(4) 0.3048(15) 0.131(4) Uani 1 1 d . . .
H34A H 1.5646 -0.0182 0.3245 0.157 Uiso 1 1 calc R . .
C35 C 1.4405(8) 0.0441(3) 0.4110(9) 0.089(2) Uani 1 1 d . . .
H35A H 1.5109 0.0471 0.5002 0.107 Uiso 1 1 calc R . .
C36 C 1.3001(7) 0.0797(3) 0.3773(6) 0.0669(14) Uani 1 1 d . . .
C37 C 1.2615(7) 0.1262(3) 0.4846(6) 0.0591(14) Uani 1 1 d . . .
H37A H 1.1481 0.1231 0.4674 0.071 Uiso 1 1 calc R . .
C38 C 1.3240(7) 0.1081(3) 0.6374(6) 0.0769(15) Uani 1 1 d . . .
H38A H 1.2923 0.1398 0.6962 0.115 Uiso 1 1 calc R . .
H38D H 1.4358 0.1064 0.6606 0.115 Uiso 1 1 calc R . .
H38B H 1.2841 0.0665 0.6537 0.115 Uiso 1 1 calc R . .


_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
Au1 P1 2.2110(12) . ?
Au1 Cl1 2.2740(15) . ?
P1 O2 1.608(3) . ?
P1 O1 1.613(3) . ?
P1 N1 1.643(5) . ?
O1 C19 1.408(5) . ?
O2 C9 1.414(6) . ?
N1 C37 1.502(6) . ?
N1 C29 1.510(6) . ?
C1 C6 1.388(7) . ?
C1 C10 1.413(8) . ?
C1 C2 1.514(8) . ?
C2 C3 1.474(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.380(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.483(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.509(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.368(10) . ?
C7 C8 1.408(10) . ?
C7 H7A 0.9300 . ?
C8 C9 1.390(7) . ?
C8 C11 1.519(9) . ?
C9 C10 1.373(8) . ?
C10 C18 1.479(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C17 1.383(7) . ?
C12 C21 1.386(7) . ?
C12 C13 1.521(7) . ?
C13 C14 1.463(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.383(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.444(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.528(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.401(7) . ?
C18 C19 1.383(6) . ?
C19 C20 1.385(6) . ?
C20 C21 1.385(7) . ?
C20 C22 1.501(7) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C28 1.370(8) . ?
C23 C24 1.387(9) . ?
C23 H23A 0.9300 . ?
C24 C25 1.337(10) . ?
C24 H24A 0.9300 . ?
C25 C26 1.374(10) . ?
C25 H25A 0.9300 . ?
C26 C27 1.392(8) . ?
C26 H26A 0.9300 . ?
C27 C28 1.377(7) . ?
C27 H27A 0.9300 . ?
C28 C29 1.520(7) . ?
C29 C30 1.534(7) . ?
C29 H29A 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C36 1.354(9) . ?
C31 C32 1.374(9) . ?
C31 H31A 0.9300 . ?
C32 C33 1.377(14) . ?
C32 H32A 0.9300 . ?
C33 C34 1.317(14) . ?
C33 H33A 0.9300 . ?
C34 C35 1.406(11) . ?
C34 H34A 0.9300 . ?
C35 C36 1.412(8) . ?
C35 H35A 0.9300 . ?
C36 C37 1.526(8) . ?
C37 C38 1.494(8) . ?
C37 H37A 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38D 0.9600 . ?
C38 H38B 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 176.52(6) . . ?
O2 P1 O1 103.45(18) . . ?
O2 P1 N1 113.7(2) . . ?
O1 P1 N1 99.28(19) . . ?
O2 P1 Au1 103.88(13) . . ?
O1 P1 Au1 115.14(13) . . ?
N1 P1 Au1 120.51(17) . . ?
C19 O1 P1 115.8(3) . . ?
C9 O2 P1 124.7(3) . . ?
C37 N1 C29 118.3(5) . . ?
C37 N1 P1 120.0(4) . . ?
C29 N1 P1 121.4(4) . . ?
C6 C1 C10 118.8(6) . . ?
C6 C1 C2 120.6(5) . . ?
C10 C1 C2 120.6(5) . . ?
C3 C2 C1 115.8(6) . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C4 C3 C2 119.3(9) . . ?
C4 C3 H3A 107.5 . . ?
C2 C3 H3A 107.5 . . ?
C4 C3 H3B 107.5 . . ?
C2 C3 H3B 107.5 . . ?
H3A C3 H3B 107.0 . . ?
C3 C4 C5 119.9(8) . . ?
C3 C4 H4A 107.4 . . ?
C5 C4 H4A 107.4 . . ?
C3 C4 H4B 107.4 . . ?
C5 C4 H4B 107.4 . . ?
H4A C4 H4B 106.9 . . ?
C4 C5 C6 114.7(6) . . ?
C4 C5 H5A 108.6 . . ?
C6 C5 H5A 108.6 . . ?
C4 C5 H5B 108.6 . . ?
C6 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C7 C6 C1 119.2(6) . . ?
C7 C6 C5 119.3(6) . . ?
C1 C6 C5 121.5(7) . . ?
C6 C7 C8 124.5(5) . . ?
C6 C7 H7A 117.8 . . ?
C8 C7 H7A 117.8 . . ?
C9 C8 C7 113.9(6) . . ?
C9 C8 C11 122.6(6) . . ?
C7 C8 C11 123.6(5) . . ?
C10 C9 C8 124.0(5) . . ?
C10 C9 O2 119.1(4) . . ?
C8 C9 O2 116.9(5) . . ?
C9 C10 C1 118.8(5) . . ?
C9 C10 C18 120.2(5) . . ?
C1 C10 C18 120.9(5) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C21 119.5(5) . . ?
C17 C12 C13 121.2(5) . . ?
C21 C12 C13 119.2(5) . . ?
C14 C13 C12 114.3(6) . . ?
C14 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 C13 117.9(6) . . ?
C15 C14 H14A 107.8 . . ?
C13 C14 H14A 107.8 . . ?
C15 C14 H14B 107.8 . . ?
C13 C14 H14B 107.8 . . ?
H14A C14 H14B 107.2 . . ?
C14 C15 C16 122.4(8) . . ?
C14 C15 H15A 106.7 . . ?
C16 C15 H15A 106.7 . . ?
C14 C15 H15B 106.7 . . ?
C16 C15 H15B 106.7 . . ?
H15A C15 H15B 106.6 . . ?
C15 C16 C17 115.0(6) . . ?
C15 C16 H16A 108.5 . . ?
C17 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
C17 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C12 C17 C18 119.5(4) . . ?
C12 C17 C16 120.2(4) . . ?
C18 C17 C16 120.1(5) . . ?
C19 C18 C17 117.9(4) . . ?
C19 C18 C10 120.1(4) . . ?
C17 C18 C10 122.0(4) . . ?
C18 C19 C20 124.4(4) . . ?
C18 C19 O1 117.8(4) . . ?
C20 C19 O1 117.8(4) . . ?
C21 C20 C19 115.1(5) . . ?
C21 C20 C22 123.3(5) . . ?
C19 C20 C22 121.6(5) . . ?
C20 C21 C12 123.2(5) . . ?
C20 C21 H21A 118.4 . . ?
C12 C21 H21A 118.4 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 121.0(6) . . ?
C28 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C25 C24 C23 119.8(7) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 C26 120.6(6) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C25 C26 C27 120.0(7) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C28 C27 C26 119.5(6) . . ?
C28 C27 H27A 120.3 . . ?
C26 C27 H27A 120.3 . . ?
C23 C28 C27 119.0(5) . . ?
C23 C28 C29 117.3(5) . . ?
C27 C28 C29 123.7(5) . . ?
N1 C29 C28 111.1(4) . . ?
N1 C29 C30 109.8(4) . . ?
C28 C29 C30 114.0(4) . . ?
N1 C29 H29A 107.2 . . ?
C28 C29 H29A 107.2 . . ?
C30 C29 H29A 107.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 122.7(8) . . ?
C36 C31 H31A 118.6 . . ?
C32 C31 H31A 118.6 . . ?
C31 C32 C33 119.8(9) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
C34 C33 C32 118.8(8) . . ?
C34 C33 H33A 120.6 . . ?
C32 C33 H33A 120.6 . . ?
C33 C34 C35 123.4(9) . . ?
C33 C34 H34A 118.3 . . ?
C35 C34 H34A 118.3 . . ?
C34 C35 C36 117.7(8) . . ?
C34 C35 H35A 121.2 . . ?
C36 C35 H35A 121.2 . . ?
C31 C36 C35 117.6(6) . . ?
C31 C36 C37 121.4(5) . . ?
C35 C36 C37 121.0(6) . . ?
C38 C37 N1 114.8(5) . . ?
C38 C37 C36 115.7(5) . . ?
N1 C37 C36 111.5(4) . . ?
C38 C37 H37A 104.4 . . ?
N1 C37 H37A 104.4 . . ?
C36 C37 H37A 104.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38D 109.5 . . ?
H38A C38 H38D 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38D C38 H38B 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 Au1 P1 O2 48.1(10) . . . . ?
Cl1 Au1 P1 O1 -64.3(10) . . . . ?
Cl1 Au1 P1 N1 176.8(9) . . . . ?
O2 P1 O1 C19 -55.2(3) . . . . ?
N1 P1 O1 C19 -172.5(3) . . . . ?
Au1 P1 O1 C19 57.4(3) . . . . ?
O1 P1 O2 C9 -33.2(4) . . . . ?
N1 P1 O2 C9 73.4(4) . . . . ?
Au1 P1 O2 C9 -153.8(3) . . . . ?
O2 P1 N1 C37 102.2(4) . . . . ?
O1 P1 N1 C37 -148.5(4) . . . . ?
Au1 P1 N1 C37 -22.0(4) . . . . ?
O2 P1 N1 C29 -84.5(4) . . . . ?
O1 P1 N1 C29 24.7(4) . . . . ?
Au1 P1 N1 C29 151.3(3) . . . . ?
C6 C1 C2 C3 -8.4(9) . . . . ?
C10 C1 C2 C3 175.1(7) . . . . ?
C1 C2 C3 C4 25.0(13) . . . . ?
C2 C3 C4 C5 -35.4(15) . . . . ?
C3 C4 C5 C6 27.1(14) . . . . ?
C10 C1 C6 C7 0.2(8) . . . . ?
C2 C1 C6 C7 -176.4(5) . . . . ?
C10 C1 C6 C5 178.6(5) . . . . ?
C2 C1 C6 C5 2.0(8) . . . . ?
C4 C5 C6 C7 168.1(7) . . . . ?
C4 C5 C6 C1 -10.3(10) . . . . ?
C1 C6 C7 C8 4.6(9) . . . . ?
C5 C6 C7 C8 -173.8(6) . . . . ?
C6 C7 C8 C9 -1.5(8) . . . . ?
C6 C7 C8 C11 177.9(6) . . . . ?
C7 C8 C9 C10 -6.9(7) . . . . ?
C11 C8 C9 C10 173.7(5) . . . . ?
C7 C8 C9 O2 176.2(4) . . . . ?
C11 C8 C9 O2 -3.2(7) . . . . ?
P1 O2 C9 C10 60.4(5) . . . . ?
P1 O2 C9 C8 -122.6(4) . . . . ?
C8 C9 C10 C1 11.7(7) . . . . ?
O2 C9 C10 C1 -171.5(4) . . . . ?
C8 C9 C10 C18 -166.8(4) . . . . ?
O2 C9 C10 C18 10.1(6) . . . . ?
C6 C1 C10 C9 -7.9(7) . . . . ?
C2 C1 C10 C9 168.7(5) . . . . ?
C6 C1 C10 C18 170.5(4) . . . . ?
C2 C1 C10 C18 -12.9(7) . . . . ?
C17 C12 C13 C14 -18.9(9) . . . . ?
C21 C12 C13 C14 157.7(6) . . . . ?
C12 C13 C14 C15 32.7(12) . . . . ?
C13 C14 C15 C16 -35.2(17) . . . . ?
C14 C15 C16 C17 20.1(15) . . . . ?
C21 C12 C17 C18 4.3(8) . . . . ?
C13 C12 C17 C18 -179.1(5) . . . . ?
C21 C12 C17 C16 -170.8(5) . . . . ?
C13 C12 C17 C16 5.7(8) . . . . ?
C15 C16 C17 C12 -5.1(10) . . . . ?
C15 C16 C17 C18 179.8(8) . . . . ?
C12 C17 C18 C19 -7.5(7) . . . . ?
C16 C17 C18 C19 167.7(5) . . . . ?
C12 C17 C18 C10 174.1(5) . . . . ?
C16 C17 C18 C10 -10.7(7) . . . . ?
C9 C10 C18 C19 -60.0(6) . . . . ?
C1 C10 C18 C19 121.6(5) . . . . ?
C9 C10 C18 C17 118.4(5) . . . . ?
C1 C10 C18 C17 -60.1(6) . . . . ?
C17 C18 C19 C20 6.0(7) . . . . ?
C10 C18 C19 C20 -175.5(5) . . . . ?
C17 C18 C19 O1 -172.7(4) . . . . ?
C10 C18 C19 O1 5.7(7) . . . . ?
P1 O1 C19 C18 74.6(5) . . . . ?
P1 O1 C19 C20 -104.2(4) . . . . ?
C18 C19 C20 C21 -1.2(7) . . . . ?
O1 C19 C20 C21 177.6(4) . . . . ?
C18 C19 C20 C22 179.0(5) . . . . ?
O1 C19 C20 C22 -2.3(7) . . . . ?
C19 C20 C21 C12 -2.4(7) . . . . ?
C22 C20 C21 C12 177.5(5) . . . . ?
C17 C12 C21 C20 0.8(8) . . . . ?
C13 C12 C21 C20 -175.8(5) . . . . ?
C28 C23 C24 C25 2.2(10) . . . . ?
C23 C24 C25 C26 -0.9(12) . . . . ?
C24 C25 C26 C27 0.5(14) . . . . ?
C25 C26 C27 C28 -1.4(12) . . . . ?
C24 C23 C28 C27 -3.1(9) . . . . ?
C24 C23 C28 C29 177.4(5) . . . . ?
C26 C27 C28 C23 2.7(9) . . . . ?
C26 C27 C28 C29 -177.9(6) . . . . ?
C37 N1 C29 C28 -58.1(6) . . . . ?
P1 N1 C29 C28 128.5(4) . . . . ?
C37 N1 C29 C30 69.0(6) . . . . ?
P1 N1 C29 C30 -104.4(5) . . . . ?
C23 C28 C29 N1 -87.2(6) . . . . ?
C27 C28 C29 N1 93.4(6) . . . . ?
C23 C28 C29 C30 148.1(5) . . . . ?
C27 C28 C29 C30 -31.3(7) . . . . ?
C36 C31 C32 C33 1.1(11) . . . . ?
C31 C32 C33 C34 -1.2(13) . . . . ?
C32 C33 C34 C35 2.1(14) . . . . ?
C33 C34 C35 C36 -2.8(13) . . . . ?
C32 C31 C36 C35 -1.8(10) . . . . ?
C32 C31 C36 C37 178.6(6) . . . . ?
C34 C35 C36 C31 2.5(9) . . . . ?
C34 C35 C36 C37 -177.8(6) . . . . ?
C29 N1 C37 C38 -104.5(6) . . . . ?
P1 N1 C37 C38 69.0(5) . . . . ?
C29 N1 C37 C36 121.4(5) . . . . ?
P1 N1 C37 C36 -65.1(6) . . . . ?
C31 C36 C37 C38 148.2(6) . . . . ?
C35 C36 C37 C38 -31.5(8) . . . . ?
C31 C36 C37 N1 -78.2(7) . . . . ?
C35 C36 C37 N1 102.2(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.054



