# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1411072'
_audit_update_record             
;
2015-08-24 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;
_audit_creation_date             2015-05-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 O'
_chemical_formula_sum            'C30 H22 O'
_chemical_formula_weight         398.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'N2 C40 H40'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9596(4)
_cell_length_b                   12.7252(5)
_cell_length_c                   13.7959(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.003(3)
_cell_angle_gamma                90
_cell_volume                     2099.57(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4542
_cell_measurement_temperature    100.19(10)
_cell_measurement_theta_max      30.3540
_cell_measurement_theta_min      3.3990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14157
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.596
_diffrn_reflns_theta_min         2.953
_diffrn_ambient_temperature      100.19(10)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -69.00  -43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.9467 -179.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -94.00  -64.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.9467 -179.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega  -19.00   20.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.9467  -99.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
  4 omega    8.00   91.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4154   38.0000  -60.0000 83

#__ type_ start__ end____ width___ exp.time_
  5 omega    5.00   95.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4154   38.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
  6 omega  -50.00  -11.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.4154  -38.0000  -90.0000 39
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0427224000
_diffrn_orient_matrix_UB_12      0.0087478000
_diffrn_orient_matrix_UB_13      -0.0347279000
_diffrn_orient_matrix_UB_21      0.0410897000
_diffrn_orient_matrix_UB_22      -0.0070149000
_diffrn_orient_matrix_UB_23      0.0364851000
_diffrn_orient_matrix_UB_31      0.0015581000
_diffrn_orient_matrix_UB_32      -0.0546290000
_diffrn_orient_matrix_UB_33      -0.0102282000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4892
_reflns_number_total             5809
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²+0.7121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1245
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C15(H15), C25(H25), C27(H27), C20(H20), C12(H12), C26(H26),
 C14(H14), C19(H19), C29(H29), C23(H23), C24(H24), C9(H9), C28(H28), C10(H10),
 C8(H8), C5(H5), C13(H13), C11(H11), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
O1 O 0.48344(7) 0.77939(7) 0.63624(6) 0.01717(18) Uani 1 1 d . . . . .
C2 C 0.43151(10) 0.79000(10) 0.46889(8) 0.0174(2) Uani 1 1 d . . . . .
C17 C 0.53664(10) 0.76517(10) 0.80342(8) 0.0172(2) Uani 1 1 d . . . . .
C30 C 0.56279(11) 0.87189(10) 0.80168(9) 0.0210(3) Uani 1 1 d . . . . .
H30 H 0.5444 0.9121 0.7477 0.025 Uiso 1 1 calc R . . . .
C15 C 0.40583(11) 0.89510(10) 0.48443(9) 0.0209(3) Uani 1 1 d . . . . .
H15 H 0.4265 0.9271 0.5423 0.025 Uiso 1 1 calc R . . . .
C18 C 0.56335(10) 0.70422(10) 0.88501(9) 0.0200(3) Uani 1 1 d . . . . .
C3 C 0.40355(11) 0.74175(11) 0.38051(9) 0.0224(3) Uani 1 1 d . . . . .
C22 C 0.36406(10) 0.67761(10) 0.74385(8) 0.0174(2) Uani 1 1 d . . . . .
C7 C 0.60473(11) 0.69610(9) 0.51740(8) 0.0181(2) Uani 1 1 d . . . . .
C1 C 0.48624(10) 0.72376(9) 0.54658(8) 0.0163(2) Uani 1 1 d . . . . .
H1 H 0.4435 0.6585 0.5539 0.020 Uiso 1 1 calc R . . . .
C25 C 0.14879(12) 0.60958(13) 0.79022(10) 0.0316(3) Uani 1 1 d . . . . .
H25 H 0.0771 0.5867 0.8055 0.038 Uiso 1 1 calc R . . . .
C16 C 0.48213(10) 0.71101(9) 0.71792(8) 0.0157(2) Uani 1 1 d . . . . .
H16 H 0.5256 0.6480 0.7021 0.019 Uiso 1 1 calc R . . . .
C27 C 0.61962(11) 0.75271(12) 0.96214(9) 0.0258(3) Uani 1 1 d . . . . .
H27 H 0.6404 0.7127 1.0156 0.031 Uiso 1 1 calc R . . . .
C20 C 0.44349(12) 0.54452(10) 0.85980(9) 0.0237(3) Uani 1 1 d . . . . .
H20 H 0.4387 0.4724 0.8697 0.028 Uiso 1 1 calc R . . . .
C21 C 0.34945(11) 0.59433(10) 0.80948(9) 0.0208(3) Uani 1 1 d . . . . .
C12 C 0.34409(12) 0.80117(13) 0.31191(10) 0.0295(3) Uani 1 1 d . . . . .
H12 H 0.3221 0.7697 0.2541 0.035 Uiso 1 1 calc R . . . .
C26 C 0.24057(12) 0.55987(12) 0.82978(10) 0.0276(3) Uani 1 1 d . . . . .
H26 H 0.2301 0.5026 0.8706 0.033 Uiso 1 1 calc R . . . .
C6 C 0.62172(12) 0.62589(10) 0.44017(9) 0.0232(3) Uani 1 1 d . . . . .
C14 C 0.34946(11) 0.95299(11) 0.41431(10) 0.0277(3) Uani 1 1 d . . . . .
H14 H 0.3331 1.0235 0.4250 0.033 Uiso 1 1 calc R . . . .
C19 C 0.53577(12) 0.59235(11) 0.89298(9) 0.0241(3) Uani 1 1 d . . . . .
H19 H 0.5878 0.5500 0.9244 0.029 Uiso 1 1 calc R . . . .
C29 C 0.61619(12) 0.91860(11) 0.88023(9) 0.0265(3) Uani 1 1 d . . . . .
H29 H 0.6327 0.9900 0.8790 0.032 Uiso 1 1 calc R . . . .
C23 C 0.27100(11) 0.72668(11) 0.70389(9) 0.0224(3) Uani 1 1 d . . . . .
H23 H 0.2806 0.7822 0.6608 0.027 Uiso 1 1 calc R . . . .
C24 C 0.16374(12) 0.69358(12) 0.72768(10) 0.0295(3) Uani 1 1 d . . . . .
H24 H 0.1020 0.7278 0.7016 0.035 Uiso 1 1 calc R . . . .
C9 C 0.80489(12) 0.71156(12) 0.53849(10) 0.0302(3) Uani 1 1 d . . . . .
H9 H 0.8657 0.7414 0.5701 0.036 Uiso 1 1 calc R . . . .
C28 C 0.64479(12) 0.85842(12) 0.96048(10) 0.0284(3) Uani 1 1 d . . . . .
H28 H 0.6808 0.8894 1.0130 0.034 Uiso 1 1 calc R . . . .
C10 C 0.82186(13) 0.63994(13) 0.46413(10) 0.0334(4) Uani 1 1 d . . . . .
H10 H 0.8941 0.6210 0.4465 0.040 Uiso 1 1 calc R . . . .
C8 C 0.69667(11) 0.73854(11) 0.56557(9) 0.0222(3) Uani 1 1 d . . . . .
H8 H 0.6855 0.7854 0.6164 0.027 Uiso 1 1 calc R . . . .
C5 C 0.52962(13) 0.58403(11) 0.38205(9) 0.0285(3) Uani 1 1 d . . . . .
H5 H 0.5374 0.5152 0.3604 0.034 Uiso 1 1 calc R . . . .
C13 C 0.31765(12) 0.90499(13) 0.32825(10) 0.0321(3) Uani 1 1 d . . . . .
H13 H 0.2785 0.9429 0.2817 0.038 Uiso 1 1 calc R . . . .
C11 C 0.73139(13) 0.59681(12) 0.41632(10) 0.0309(3) Uani 1 1 d . . . . .
H11 H 0.7434 0.5477 0.3675 0.037 Uiso 1 1 calc R . . . .
C4 C 0.43529(13) 0.63377(12) 0.35642(9) 0.0288(3) Uani 1 1 d . . . . .
H4 H 0.3846 0.5956 0.3194 0.035 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
O1 C1 1.4256(13) . ?
O1 C16 1.4237(13) . ?
C2 C15 1.3888(18) . ?
C2 C3 1.4054(16) . ?
C2 C1 1.5126(16) . ?
C17 C30 1.3938(18) . ?
C17 C18 1.4038(16) . ?
C17 C16 1.5136(15) . ?
C30 H30 0.9300 . ?
C30 C29 1.3912(17) . ?
C15 H15 0.9300 . ?
C15 C14 1.3903(17) . ?
C18 C27 1.4021(17) . ?
C18 C19 1.4654(19) . ?
C3 C12 1.4047(18) . ?
C3 C4 1.464(2) . ?
C22 C16 1.5175(17) . ?
C22 C21 1.4049(17) . ?
C22 C23 1.3901(17) . ?
C7 C1 1.5147(17) . ?
C7 C6 1.4053(17) . ?
C7 C8 1.3936(18) . ?
C1 H1 0.9800 . ?
C25 H25 0.9300 . ?
C25 C26 1.379(2) . ?
C25 C24 1.385(2) . ?
C16 H16 0.9800 . ?
C27 H27 0.9300 . ?
C27 C28 1.379(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.4658(18) . ?
C20 C19 1.3408(19) . ?
C21 C26 1.4023(18) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(2) . ?
C26 H26 0.9300 . ?
C6 C5 1.463(2) . ?
C6 C11 1.402(2) . ?
C14 H14 0.9300 . ?
C14 C13 1.388(2) . ?
C19 H19 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.389(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.3895(19) . ?
C24 H24 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.387(2) . ?
C9 C8 1.3901(19) . ?
C28 H28 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.381(2) . ?
C8 H8 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.341(2) . ?
C13 H13 0.9300 . ?
C11 H11 0.9300 . ?
C4 H4 0.9300 . ?

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
C16 O1 C1 112.55(9) . . ?
C15 C2 C3 120.13(11) . . ?
C15 C2 C1 121.53(11) . . ?
C3 C2 C1 118.31(11) . . ?
C30 C17 C18 120.07(11) . . ?
C30 C17 C16 121.79(11) . . ?
C18 C17 C16 118.12(11) . . ?
C17 C30 H30 119.8 . . ?
C29 C30 C17 120.39(12) . . ?
C29 C30 H30 119.8 . . ?
C2 C15 H15 119.7 . . ?
C2 C15 C14 120.67(12) . . ?
C14 C15 H15 119.7 . . ?
C17 C18 C19 123.07(11) . . ?
C27 C18 C17 118.33(12) . . ?
C27 C18 C19 118.59(11) . . ?
C2 C3 C4 123.05(12) . . ?
C12 C3 C2 118.02(13) . . ?
C12 C3 C4 118.92(12) . . ?
C21 C22 C16 118.62(11) . . ?
C23 C22 C16 121.72(11) . . ?
C23 C22 C21 119.66(12) . . ?
C6 C7 C1 118.99(11) . . ?
C8 C7 C1 121.42(11) . . ?
C8 C7 C6 119.59(12) . . ?
O1 C1 C2 109.14(9) . . ?
O1 C1 C7 111.60(9) . . ?
O1 C1 H1 108.6 . . ?
C2 C1 C7 110.24(9) . . ?
C2 C1 H1 108.6 . . ?
C7 C1 H1 108.6 . . ?
C26 C25 H25 120.1 . . ?
C26 C25 C24 119.84(13) . . ?
C24 C25 H25 120.1 . . ?
O1 C16 C17 109.50(10) . . ?
O1 C16 C22 111.59(9) . . ?
O1 C16 H16 108.5 . . ?
C17 C16 C22 110.15(9) . . ?
C17 C16 H16 108.5 . . ?
C22 C16 H16 108.5 . . ?
C18 C27 H27 119.3 . . ?
C28 C27 C18 121.44(12) . . ?
C28 C27 H27 119.3 . . ?
C21 C20 H20 116.7 . . ?
C19 C20 H20 116.7 . . ?
C19 C20 C21 126.64(12) . . ?
C22 C21 C20 122.42(12) . . ?
C26 C21 C22 118.69(12) . . ?
C26 C21 C20 118.87(12) . . ?
C3 C12 H12 119.3 . . ?
C13 C12 C3 121.49(13) . . ?
C13 C12 H12 119.3 . . ?
C25 C26 C21 121.10(13) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C7 C6 C5 122.56(12) . . ?
C11 C6 C7 118.75(13) . . ?
C11 C6 C5 118.67(12) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.66(14) . . ?
C13 C14 H14 120.2 . . ?
C18 C19 H19 116.5 . . ?
C20 C19 C18 126.92(12) . . ?
C20 C19 H19 116.5 . . ?
C30 C29 H29 120.1 . . ?
C28 C29 C30 119.89(13) . . ?
C28 C29 H29 120.1 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.62(13) . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 120.01(13) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C10 C9 H9 120.1 . . ?
C10 C9 C8 119.82(14) . . ?
C8 C9 H9 120.1 . . ?
C27 C28 C29 119.83(12) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.98(13) . . ?
C11 C10 H10 120.0 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.71(13) . . ?
C9 C8 H8 119.6 . . ?
C6 C5 H5 116.3 . . ?
C4 C5 C6 127.31(13) . . ?
C4 C5 H5 116.3 . . ?
C12 C13 C14 119.94(12) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C6 C11 H11 119.5 . . ?
C10 C11 C6 121.07(13) . . ?
C10 C11 H11 119.5 . . ?
C3 C4 H4 116.5 . . ?
C5 C4 C3 126.97(12) . . ?
C5 C4 H4 116.5 . . ?

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
C2 C15 C14 C13 0.6(2) . . . . ?
C2 C3 C12 C13 2.7(2) . . . . ?
C2 C3 C4 C5 -34.7(2) . . . . ?
C17 C30 C29 C28 0.7(2) . . . . ?
C17 C18 C27 C28 2.5(2) . . . . ?
C17 C18 C19 C20 -36.6(2) . . . . ?
C30 C17 C18 C27 -2.04(18) . . . . ?
C30 C17 C18 C19 178.34(12) . . . . ?
C30 C17 C16 O1 10.66(16) . . . . ?
C30 C17 C16 C22 -112.42(13) . . . . ?
C30 C29 C28 C27 -0.3(2) . . . . ?
C15 C2 C3 C12 -3.47(18) . . . . ?
C15 C2 C3 C4 175.37(12) . . . . ?
C15 C2 C1 O1 11.58(16) . . . . ?
C15 C2 C1 C7 -111.32(13) . . . . ?
C15 C14 C13 C12 -1.4(2) . . . . ?
C18 C17 C30 C29 0.49(19) . . . . ?
C18 C17 C16 O1 -167.75(10) . . . . ?
C18 C17 C16 C22 69.17(14) . . . . ?
C18 C27 C28 C29 -1.3(2) . . . . ?
C3 C2 C15 C14 1.89(19) . . . . ?
C3 C2 C1 O1 -166.44(10) . . . . ?
C3 C2 C1 C7 70.66(14) . . . . ?
C3 C12 C13 C14 -0.3(2) . . . . ?
C22 C21 C26 C25 -3.18(19) . . . . ?
C22 C23 C24 C25 -1.3(2) . . . . ?
C7 C6 C5 C4 35.2(2) . . . . ?
C7 C6 C11 C10 -3.2(2) . . . . ?
C1 O1 C16 C17 151.37(10) . . . . ?
C1 O1 C16 C22 -86.41(11) . . . . ?
C1 C2 C15 C14 -176.09(12) . . . . ?
C1 C2 C3 C12 174.58(11) . . . . ?
C1 C2 C3 C4 -6.58(19) . . . . ?
C1 C7 C6 C5 4.50(18) . . . . ?
C1 C7 C6 C11 -177.10(11) . . . . ?
C1 C7 C8 C9 179.37(11) . . . . ?
C16 O1 C1 C2 152.08(10) . . . . ?
C16 O1 C1 C7 -85.83(11) . . . . ?
C16 C17 C30 C29 -177.89(12) . . . . ?
C16 C17 C18 C27 176.40(11) . . . . ?
C16 C17 C18 C19 -3.22(18) . . . . ?
C16 C22 C21 C20 5.21(17) . . . . ?
C16 C22 C21 C26 -176.82(11) . . . . ?
C16 C22 C23 C24 179.01(11) . . . . ?
C27 C18 C19 C20 143.79(14) . . . . ?
C20 C21 C26 C25 174.86(12) . . . . ?
C21 C22 C16 O1 167.30(10) . . . . ?
C21 C22 C16 C17 -70.86(14) . . . . ?
C21 C22 C23 C24 -0.51(18) . . . . ?
C21 C20 C19 C18 -0.9(2) . . . . ?
C12 C3 C4 C5 144.13(15) . . . . ?
C26 C25 C24 C23 0.9(2) . . . . ?
C6 C7 C1 O1 169.09(10) . . . . ?
C6 C7 C1 C2 -69.45(14) . . . . ?
C6 C7 C8 C9 -0.47(18) . . . . ?
C6 C5 C4 C3 0.4(2) . . . . ?
C19 C18 C27 C28 -177.89(13) . . . . ?
C19 C20 C21 C22 36.5(2) . . . . ?
C19 C20 C21 C26 -141.50(14) . . . . ?
C23 C22 C16 O1 -12.22(15) . . . . ?
C23 C22 C16 C17 109.62(12) . . . . ?
C23 C22 C21 C20 -175.26(11) . . . . ?
C23 C22 C21 C26 2.71(18) . . . . ?
C24 C25 C26 C21 1.4(2) . . . . ?
C9 C10 C11 C6 1.4(2) . . . . ?
C10 C9 C8 C7 -1.4(2) . . . . ?
C8 C7 C1 O1 -10.76(16) . . . . ?
C8 C7 C1 C2 110.70(12) . . . . ?
C8 C7 C6 C5 -175.65(12) . . . . ?
C8 C7 C6 C11 2.74(18) . . . . ?
C8 C9 C10 C11 0.9(2) . . . . ?
C5 C6 C11 C10 175.21(12) . . . . ?
C11 C6 C5 C4 -143.23(15) . . . . ?
C4 C3 C12 C13 -176.19(13) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 1411073'
_audit_update_record             
;
2015-08-24 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;
_audit_creation_date             2015-05-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 S'
_chemical_formula_sum            'C30 H22 S'
_chemical_formula_weight         414.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H40S1
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2096(4)
_cell_length_b                   10.4182(3)
_cell_length_c                   22.8395(7)
_cell_angle_alpha                81.261(2)
_cell_angle_beta                 88.908(3)
_cell_angle_gamma                66.905(3)
_cell_volume                     2206.51(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11643
_cell_measurement_temperature    106.06(10)
_cell_measurement_theta_max      30.4780
_cell_measurement_theta_min      3.1810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            34948
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.721
_diffrn_reflns_theta_min         2.886
_diffrn_ambient_temperature      106.06(10)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00    9.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.7904  -99.0000   90.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega    5.00   47.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.7904   57.0000  -60.0000 42

#__ type_ start__ end____ width___ exp.time_
  3 omega  -91.00  -18.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.7904  -57.0000  150.0000 73

#__ type_ start__ end____ width___ exp.time_
  4 omega  -42.00   23.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.7904   57.0000   30.0000 65

#__ type_ start__ end____ width___ exp.time_
  5 omega  -23.00   20.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.7904  -99.0000 -150.0000 43

#__ type_ start__ end____ width___ exp.time_
  6 omega  -23.00   19.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.7904  -99.0000  -90.0000 42

#__ type_ start__ end____ width___ exp.time_
  7 omega  -60.00   43.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.7904   19.0000  -60.0000 103

#__ type_ start__ end____ width___ exp.time_
  8 omega   55.00   95.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.2592  179.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
  9 omega  -43.00   47.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.7904   57.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
 10 omega  -76.00  -30.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.7904  120.0000 -177.0000 46

#__ type_ start__ end____ width___ exp.time_
 11 omega  -95.00   22.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.7904  -19.0000 -120.0000 117
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0440420000
_diffrn_orient_matrix_UB_12      0.0198468000
_diffrn_orient_matrix_UB_13      0.0242135000
_diffrn_orient_matrix_UB_21      -0.0609749000
_diffrn_orient_matrix_UB_22      0.0304623000
_diffrn_orient_matrix_UB_23      -0.0197057000
_diffrn_orient_matrix_UB_31      -0.0076156000
_diffrn_orient_matrix_UB_32      -0.0655355000
_diffrn_orient_matrix_UB_33      0.0038227000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10446
_reflns_number_total             12267
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         12267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0670P)²+1.0270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1524
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C16(H16), C31(H31), C46(H46)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C19(H19), C11(H11), C23(H23), C20(H20), C4(H4), C30(H30),
 C26(H26), C27(H27), C9(H9), C10(H10), C29(H29), C24(H24), C15(H15), C12(H12),
 C25(H25), C13(H13), C28(H28), C14(H14), C49(H49), C50(H50), C53(H53), C56(H56),
  C60(H60), C38(H38), C34(H34), C45(H45), C35(H35), C55(H55), C54(H54),
 C41(H41), C57(H57), C58(H58), C42(H42), C43(H43), C39(H39), C40(H40), C59(H59),
  C44(H44)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.68077(4) 0.70411(4) 0.08204(2) 0.02823(10) Uani 1 1 d . . . . .
C6 C 0.99810(16) 0.43553(16) 0.10284(7) 0.0256(3) Uani 1 1 d . . . . .
C1 C 0.79216(16) 0.61133(16) 0.15036(7) 0.0247(3) Uani 1 1 d . . . . .
H1 H 0.7266 0.6032 0.1812 0.030 Uiso 1 1 calc R . . . .
C16 C 0.51151(16) 0.69156(15) 0.10583(7) 0.0234(3) Uani 1 1 d . . . . .
H16 H 0.5294 0.5909 0.1145 0.028 Uiso 1 1 calc R . . . .
C22 C 0.46211(15) 0.75289(17) 0.16190(7) 0.0246(3) Uani 1 1 d . . . . .
C17 C 0.40518(16) 0.75552(17) 0.05360(7) 0.0243(3) Uani 1 1 d . . . . .
C7 C 0.88918(16) 0.46283(16) 0.14363(7) 0.0238(3) Uani 1 1 d . . . . .
C5 C 1.03420(17) 0.54640(18) 0.06817(8) 0.0298(3) Uani 1 1 d . . . . .
H5 H 1.0694 0.5293 0.0310 0.036 Uiso 1 1 calc R . . . .
C18 C 0.34933(16) 0.90110(17) 0.03185(7) 0.0275(3) Uani 1 1 d . . . . .
C3 C 0.97553(18) 0.72102(17) 0.13916(8) 0.0313(4) Uani 1 1 d . . . . .
C21 C 0.42786(17) 0.89659(18) 0.16500(8) 0.0288(3) Uani 1 1 d . . . . .
C2 C 0.86969(18) 0.69379(16) 0.17195(8) 0.0288(3) Uani 1 1 d . . . . .
C8 C 0.86595(18) 0.35069(18) 0.17656(8) 0.0312(3) Uani 1 1 d . . . . .
H8 H 0.7940 0.3686 0.2036 0.037 Uiso 1 1 calc R . . . .
C19 C 0.38507(18) 1.00407(17) 0.05709(8) 0.0321(4) Uani 1 1 d . . . . .
H19 H 0.3841 1.0815 0.0305 0.039 Uiso 1 1 calc R . . . .
C11 C 1.07718(18) 0.29533(18) 0.09546(9) 0.0330(4) Uani 1 1 d . . . . .
H11 H 1.1468 0.2762 0.0674 0.040 Uiso 1 1 calc R . . . .
C23 C 0.46135(18) 0.6620(2) 0.21347(8) 0.0322(4) Uani 1 1 d . . . . .
H23 H 0.4817 0.5676 0.2115 0.039 Uiso 1 1 calc R . . . .
C20 C 0.41905(19) 1.00170(17) 0.11353(9) 0.0344(4) Uani 1 1 d . . . . .
H20 H 0.4399 1.0771 0.1210 0.041 Uiso 1 1 calc R . . . .
C4 C 1.02277(18) 0.66945(18) 0.08335(8) 0.0329(4) Uani 1 1 d . . . . .
H4 H 1.0479 0.7289 0.0550 0.039 Uiso 1 1 calc R . . . .
C30 C 0.3638(2) 0.6671(2) 0.02505(8) 0.0339(4) Uani 1 1 d . . . . .
H30 H 0.4015 0.5704 0.0387 0.041 Uiso 1 1 calc R . . . .
C26 C 0.4009(2) 0.9416(2) 0.22028(9) 0.0392(4) Uani 1 1 d . . . . .
H26 H 0.3814 1.0355 0.2230 0.047 Uiso 1 1 calc R . . . .
C27 C 0.25392(19) 0.9523(2) -0.01800(8) 0.0394(4) Uani 1 1 d . . . . .
H27 H 0.2188 1.0481 -0.0334 0.047 Uiso 1 1 calc R . . . .
C9 C 0.9486(2) 0.21261(19) 0.16969(10) 0.0403(4) Uani 1 1 d . . . . .
H9 H 0.9331 0.1384 0.1925 0.048 Uiso 1 1 calc R . . . .
C10 C 1.0540(2) 0.18505(19) 0.12892(10) 0.0401(4) Uani 1 1 d . . . . .
H10 H 1.1091 0.0924 0.1241 0.048 Uiso 1 1 calc R . . . .
C29 C 0.2671(2) 0.7213(3) -0.02345(8) 0.0443(5) Uani 1 1 d . . . . .
H29 H 0.2399 0.6612 -0.0418 0.053 Uiso 1 1 calc R . . . .
C24 C 0.4308(2) 0.7101(2) 0.26760(9) 0.0416(4) Uani 1 1 d . . . . .
H24 H 0.4292 0.6487 0.3014 0.050 Uiso 1 1 calc R . . . .
C15 C 0.8355(2) 0.74199(19) 0.22623(9) 0.0399(4) Uani 1 1 d . . . . .
H15 H 0.7635 0.7260 0.2476 0.048 Uiso 1 1 calc R . . . .
C12 C 1.0451(2) 0.79738(19) 0.16215(11) 0.0427(5) Uani 1 1 d . . . . .
H12 H 1.1131 0.8193 0.1401 0.051 Uiso 1 1 calc R . . . .
C25 C 0.4028(2) 0.8498(2) 0.27093(9) 0.0440(5) Uani 1 1 d . . . . .
H25 H 0.3852 0.8819 0.3073 0.053 Uiso 1 1 calc R . . . .
C13 C 1.0135(3) 0.8397(2) 0.21669(11) 0.0515(6) Uani 1 1 d . . . . .
H13 H 1.0634 0.8859 0.2321 0.062 Uiso 1 1 calc R . . . .
C28 C 0.2116(2) 0.8645(3) -0.04432(9) 0.0455(5) Uani 1 1 d . . . . .
H28 H 0.1455 0.9012 -0.0762 0.055 Uiso 1 1 calc R . . . .
C14 C 0.9079(3) 0.8137(2) 0.24870(11) 0.0511(6) Uani 1 1 d . . . . .
H14 H 0.8853 0.8441 0.2852 0.061 Uiso 1 1 calc R . . . .
S2 S 0.59449(5) 0.34091(5) 0.35032(2) 0.03851(12) Uani 1 1 d . . . . .
C31 C 0.72112(19) 0.2460(2) 0.41350(8) 0.0343(4) Uani 1 1 d . . . . .
H31 H 0.6719 0.2048 0.4431 0.041 Uiso 1 1 calc R . . . .
C46 C 0.56849(19) 0.19633(19) 0.32197(8) 0.0339(4) Uani 1 1 d . . . . .
H46 H 0.6635 0.1248 0.3174 0.041 Uiso 1 1 calc R . . . .
C52 C 0.49915(18) 0.25503(18) 0.26057(8) 0.0311(4) Uani 1 1 d . . . . .
C32 C 0.74964(19) 0.3575(2) 0.43986(9) 0.0373(4) Uani 1 1 d . . . . .
C51 C 0.35799(19) 0.35509(18) 0.25144(8) 0.0319(4) Uani 1 1 d . . . . .
C47 C 0.4909(2) 0.1237(2) 0.36220(8) 0.0364(4) Uani 1 1 d . . . . .
C37 C 0.85373(19) 0.1266(2) 0.39884(8) 0.0357(4) Uani 1 1 d . . . . .
C49 C 0.2608(2) 0.3403(2) 0.35285(9) 0.0408(4) Uani 1 1 d . . . . .
H49 H 0.1943 0.3919 0.3777 0.049 Uiso 1 1 calc R . . . .
C50 C 0.26319(19) 0.4081(2) 0.29878(9) 0.0380(4) Uani 1 1 d . . . . .
H50 H 0.1963 0.5005 0.2901 0.046 Uiso 1 1 calc R . . . .
C33 C 0.8258(2) 0.4327(2) 0.40953(10) 0.0429(5) Uani 1 1 d . . . . .
C48 C 0.3502(2) 0.1947(2) 0.37763(8) 0.0389(4) Uani 1 1 d . . . . .
C53 C 0.5787(2) 0.2132(2) 0.21184(10) 0.0436(5) Uani 1 1 d . . . . .
H53 H 0.6720 0.1468 0.2177 0.052 Uiso 1 1 calc R . . . .
C56 C 0.3028(2) 0.4088(2) 0.19301(9) 0.0399(4) Uani 1 1 d . . . . .
H56 H 0.2098 0.4756 0.1863 0.048 Uiso 1 1 calc R . . . .
C36 C 0.9493(2) 0.1468(2) 0.35686(9) 0.0405(4) Uani 1 1 d . . . . .
C60 C 0.5616(3) -0.0192(2) 0.38467(10) 0.0486(5) Uani 1 1 d . . . . .
H60 H 0.6547 -0.0672 0.3742 0.058 Uiso 1 1 calc R . . . .
C38 C 0.8794(2) -0.0101(2) 0.42694(10) 0.0458(5) Uani 1 1 d . . . . .
H38 H 0.8176 -0.0239 0.4553 0.055 Uiso 1 1 calc R . . . .
C34 C 0.8916(2) 0.4059(3) 0.35290(10) 0.0480(5) Uani 1 1 d . . . . .
H34 H 0.8989 0.4836 0.3293 0.058 Uiso 1 1 calc R . . . .
C45 C 0.6929(2) 0.3909(3) 0.49424(10) 0.0504(5) Uani 1 1 d . . . . .
H45 H 0.6422 0.3414 0.5139 0.060 Uiso 1 1 calc R . . . .
C35 C 0.9429(2) 0.2853(3) 0.33019(9) 0.0471(5) Uani 1 1 d . . . . .
H35 H 0.9791 0.2908 0.2926 0.057 Uiso 1 1 calc R . . . .
C55 C 0.3831(3) 0.3651(2) 0.14546(9) 0.0488(5) Uani 1 1 d . . . . .
H55 H 0.3437 0.4009 0.1071 0.059 Uiso 1 1 calc R . . . .
C54 C 0.5211(3) 0.2689(3) 0.15444(10) 0.0518(6) Uani 1 1 d . . . . .
H54 H 0.5762 0.2409 0.1222 0.062 Uiso 1 1 calc R . . . .
C41 C 1.0610(2) 0.0268(3) 0.34233(12) 0.0563(6) Uani 1 1 d . . . . .
H41 H 1.1215 0.0381 0.3129 0.068 Uiso 1 1 calc R . . . .
C57 C 0.2875(3) 0.1206(3) 0.41708(9) 0.0535(6) Uani 1 1 d . . . . .
H57 H 0.1958 0.1683 0.4291 0.064 Uiso 1 1 calc R . . . .
C58 C 0.3584(4) -0.0204(3) 0.43834(10) 0.0654(8) Uani 1 1 d . . . . .
H58 H 0.3140 -0.0682 0.4635 0.078 Uiso 1 1 calc R . . . .
C42 C 0.8406(3) 0.5395(3) 0.43627(13) 0.0594(6) Uani 1 1 d . . . . .
H42 H 0.8894 0.5914 0.4170 0.071 Uiso 1 1 calc R . . . .
C43 C 0.7850(3) 0.5691(3) 0.49022(14) 0.0693(8) Uani 1 1 d . . . . .
H43 H 0.7979 0.6393 0.5071 0.083 Uiso 1 1 calc R . . . .
C39 C 0.9951(3) -0.1260(3) 0.41352(13) 0.0580(6) Uani 1 1 d . . . . .
H39 H 1.0123 -0.2160 0.4337 0.070 Uiso 1 1 calc R . . . .
C40 C 1.0836(3) -0.1067(3) 0.37036(14) 0.0632(7) Uani 1 1 d . . . . .
H40 H 1.1592 -0.1842 0.3601 0.076 Uiso 1 1 calc R . . . .
C59 C 0.4967(4) -0.0913(3) 0.42212(11) 0.0630(7) Uani 1 1 d . . . . .
H59 H 0.5455 -0.1870 0.4364 0.076 Uiso 1 1 calc R . . . .
C44 C 0.7100(3) 0.4956(3) 0.51965(12) 0.0646(7) Uani 1 1 d . . . . .
H44 H 0.6716 0.5164 0.5560 0.077 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
S1 C1 1.8466(16) . ?
S1 C16 1.8489(15) . ?
C6 C7 1.407(2) . ?
C6 C5 1.464(2) . ?
C6 C11 1.399(2) . ?
C1 H1 0.9800 . ?
C1 C7 1.504(2) . ?
C1 C2 1.511(2) . ?
C16 H16 0.9800 . ?
C16 C22 1.508(2) . ?
C16 C17 1.512(2) . ?
C22 C21 1.410(2) . ?
C22 C23 1.397(2) . ?
C17 C18 1.406(2) . ?
C17 C30 1.397(2) . ?
C7 C8 1.389(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.339(3) . ?
C18 C19 1.456(2) . ?
C18 C27 1.407(2) . ?
C3 C2 1.398(2) . ?
C3 C4 1.458(3) . ?
C3 C12 1.413(3) . ?
C21 C20 1.458(3) . ?
C21 C26 1.398(3) . ?
C2 C15 1.395(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.335(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.378(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(3) . ?
C20 H20 0.9300 . ?
C4 H4 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.391(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.380(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.369(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.380(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.390(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(3) . ?
C25 H25 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.382(4) . ?
C28 H28 0.9300 . ?
C14 H14 0.9300 . ?
S2 C31 1.8347(18) . ?
S2 C46 1.8373(19) . ?
C31 H31 0.9800 . ?
C31 C32 1.510(3) . ?
C31 C37 1.511(3) . ?
C46 H46 0.9800 . ?
C46 C52 1.510(2) . ?
C46 C47 1.508(3) . ?
C52 C51 1.405(2) . ?
C52 C53 1.387(3) . ?
C32 C33 1.411(3) . ?
C32 C45 1.395(3) . ?
C51 C50 1.460(3) . ?
C51 C56 1.402(3) . ?
C47 C48 1.401(3) . ?
C47 C60 1.393(3) . ?
C37 C36 1.407(3) . ?
C37 C38 1.394(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.331(3) . ?
C49 C48 1.459(3) . ?
C50 H50 0.9300 . ?
C33 C34 1.460(3) . ?
C33 C42 1.406(3) . ?
C48 C57 1.404(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.390(3) . ?
C56 H56 0.9300 . ?
C56 C55 1.371(3) . ?
C36 C35 1.455(3) . ?
C36 C41 1.403(3) . ?
C60 H60 0.9300 . ?
C60 C59 1.382(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.388(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.339(3) . ?
C45 H45 0.9300 . ?
C45 C44 1.380(4) . ?
C35 H35 0.9300 . ?
C55 H55 0.9300 . ?
C55 C54 1.368(4) . ?
C54 H54 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.371(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.371(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.386(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.374(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.381(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.371(4) . ?
C40 H40 0.9300 . ?
C59 H59 0.9300 . ?
C44 H44 0.9300 . ?

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
C1 S1 C16 99.18(7) . . ?
C7 C6 C5 123.27(14) . . ?
C11 C6 C7 118.50(15) . . ?
C11 C6 C5 118.23(15) . . ?
S1 C1 H1 106.3 . . ?
C7 C1 S1 111.06(11) . . ?
C7 C1 H1 106.3 . . ?
C7 C1 C2 113.22(13) . . ?
C2 C1 S1 112.94(11) . . ?
C2 C1 H1 106.3 . . ?
S1 C16 H16 107.2 . . ?
C22 C16 S1 112.27(10) . . ?
C22 C16 H16 107.2 . . ?
C22 C16 C17 114.89(12) . . ?
C17 C16 S1 107.74(10) . . ?
C17 C16 H16 107.2 . . ?
C21 C22 C16 122.06(14) . . ?
C23 C22 C16 118.70(14) . . ?
C23 C22 C21 119.04(15) . . ?
C18 C17 C16 121.98(14) . . ?
C30 C17 C16 119.15(15) . . ?
C30 C17 C18 118.85(16) . . ?
C6 C7 C1 121.46(14) . . ?
C8 C7 C6 119.50(15) . . ?
C8 C7 C1 118.97(15) . . ?
C6 C5 H5 116.0 . . ?
C4 C5 C6 127.99(16) . . ?
C4 C5 H5 116.0 . . ?
C17 C18 C19 124.25(15) . . ?
C17 C18 C27 118.73(16) . . ?
C27 C18 C19 117.01(16) . . ?
C2 C3 C4 123.40(16) . . ?
C2 C3 C12 118.70(18) . . ?
C12 C3 C4 117.85(17) . . ?
C22 C21 C20 123.56(15) . . ?
C26 C21 C22 118.66(17) . . ?
C26 C21 C20 117.79(16) . . ?
C3 C2 C1 121.52(15) . . ?
C15 C2 C1 118.92(16) . . ?
C15 C2 C3 119.56(17) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.82(17) . . ?
C9 C8 H8 119.6 . . ?
C18 C19 H19 115.8 . . ?
C20 C19 C18 128.36(16) . . ?
C20 C19 H19 115.8 . . ?
C6 C11 H11 119.3 . . ?
C10 C11 C6 121.32(17) . . ?
C10 C11 H11 119.3 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.14(17) . . ?
C24 C23 H23 119.4 . . ?
C21 C20 H20 115.7 . . ?
C19 C20 C21 128.62(16) . . ?
C19 C20 H20 115.7 . . ?
C5 C4 C3 127.55(16) . . ?
C5 C4 H4 116.2 . . ?
C3 C4 H4 116.2 . . ?
C17 C30 H30 119.5 . . ?
C29 C30 C17 121.06(18) . . ?
C29 C30 H30 119.5 . . ?
C21 C26 H26 119.3 . . ?
C25 C26 C21 121.45(18) . . ?
C25 C26 H26 119.3 . . ?
C18 C27 H27 119.3 . . ?
C28 C27 C18 121.49(19) . . ?
C28 C27 H27 119.3 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.03(17) . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 119.78(16) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C30 C29 H29 120.1 . . ?
C28 C29 C30 119.87(18) . . ?
C28 C29 H29 120.1 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.68(18) . . ?
C25 C24 H24 120.2 . . ?
C2 C15 H15 119.6 . . ?
C14 C15 C2 120.7(2) . . ?
C14 C15 H15 119.6 . . ?
C3 C12 H12 119.5 . . ?
C13 C12 C3 120.9(2) . . ?
C13 C12 H12 119.5 . . ?
C26 C25 C24 119.96(18) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.15(19) . . ?
C14 C13 H13 119.9 . . ?
C27 C28 C29 119.95(18) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.9(2) . . ?
C13 C14 H14 120.1 . . ?
C31 S2 C46 102.09(8) . . ?
S2 C31 H31 107.3 . . ?
C32 C31 S2 105.92(13) . . ?
C32 C31 H31 107.3 . . ?
C32 C31 C37 114.27(15) . . ?
C37 C31 S2 114.47(13) . . ?
C37 C31 H31 107.3 . . ?
S2 C46 H46 106.9 . . ?
C52 C46 S2 106.90(12) . . ?
C52 C46 H46 106.9 . . ?
C47 C46 S2 114.97(14) . . ?
C47 C46 H46 106.9 . . ?
C47 C46 C52 113.70(14) . . ?
C51 C52 C46 121.71(17) . . ?
C53 C52 C46 119.09(17) . . ?
C53 C52 C51 119.15(18) . . ?
C33 C32 C31 121.64(18) . . ?
C45 C32 C31 118.66(19) . . ?
C45 C32 C33 119.6(2) . . ?
C52 C51 C50 124.60(17) . . ?
C56 C51 C52 118.38(18) . . ?
C56 C51 C50 117.03(17) . . ?
C48 C47 C46 122.39(17) . . ?
C60 C47 C46 118.83(19) . . ?
C60 C47 C48 118.78(19) . . ?
C36 C37 C31 122.89(18) . . ?
C38 C37 C31 118.15(18) . . ?
C38 C37 C36 118.93(19) . . ?
C50 C49 H49 116.2 . . ?
C50 C49 C48 127.62(19) . . ?
C48 C49 H49 116.2 . . ?
C51 C50 H50 116.0 . . ?
C49 C50 C51 128.00(18) . . ?
C49 C50 H50 116.0 . . ?
C32 C33 C34 124.54(19) . . ?
C42 C33 C32 117.5(2) . . ?
C42 C33 C34 118.0(2) . . ?
C47 C48 C49 123.95(17) . . ?
C47 C48 C57 118.8(2) . . ?
C57 C48 C49 117.2(2) . . ?
C52 C53 H53 119.5 . . ?
C52 C53 C54 121.1(2) . . ?
C54 C53 H53 119.5 . . ?
C51 C56 H56 119.3 . . ?
C55 C56 C51 121.5(2) . . ?
C55 C56 H56 119.3 . . ?
C37 C36 C35 123.57(19) . . ?
C41 C36 C37 118.0(2) . . ?
C41 C36 C35 118.3(2) . . ?
C47 C60 H60 119.2 . . ?
C59 C60 C47 121.6(3) . . ?
C59 C60 H60 119.2 . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.4(2) . . ?
C39 C38 H38 119.3 . . ?
C33 C34 H34 115.4 . . ?
C35 C34 C33 129.2(2) . . ?
C35 C34 H34 115.4 . . ?
C32 C45 H45 119.2 . . ?
C44 C45 C32 121.6(2) . . ?
C44 C45 H45 119.2 . . ?
C36 C35 H35 115.9 . . ?
C34 C35 C36 128.2(2) . . ?
C34 C35 H35 115.9 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 120.0(2) . . ?
C54 C55 H55 120.0 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.9(2) . . ?
C55 C54 H54 120.1 . . ?
C36 C41 H41 119.1 . . ?
C40 C41 C36 121.9(2) . . ?
C40 C41 H41 119.1 . . ?
C48 C57 H57 119.3 . . ?
C58 C57 C48 121.5(3) . . ?
C58 C57 H57 119.3 . . ?
C57 C58 H58 120.1 . . ?
C57 C58 C59 119.7(2) . . ?
C59 C58 H58 120.1 . . ?
C33 C42 H42 119.2 . . ?
C43 C42 C33 121.6(3) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.7(2) . . ?
C44 C43 H43 119.6 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.5(2) . . ?
C40 C39 H39 120.3 . . ?
C41 C40 H40 119.9 . . ?
C39 C40 C41 120.1(2) . . ?
C39 C40 H40 119.9 . . ?
C60 C59 C58 119.6(2) . . ?
C60 C59 H59 120.2 . . ?
C58 C59 H59 120.2 . . ?
C45 C44 C43 118.9(2) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?

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
S1 C1 C7 C6 65.18(17) . . . . ?
S1 C1 C7 C8 -111.78(14) . . . . ?
S1 C1 C2 C3 -65.83(17) . . . . ?
S1 C1 C2 C15 114.98(15) . . . . ?
S1 C16 C22 C21 62.07(17) . . . . ?
S1 C16 C22 C23 -112.70(14) . . . . ?
S1 C16 C17 C18 -68.92(16) . . . . ?
S1 C16 C17 C30 109.38(14) . . . . ?
C6 C7 C8 C9 0.0(2) . . . . ?
C6 C5 C4 C3 2.1(3) . . . . ?
C6 C11 C10 C9 1.5(3) . . . . ?
C1 S1 C16 C22 55.85(12) . . . . ?
C1 S1 C16 C17 -176.67(10) . . . . ?
C1 C7 C8 C9 177.01(16) . . . . ?
C1 C2 C15 C14 177.63(17) . . . . ?
C16 S1 C1 C7 102.28(11) . . . . ?
C16 S1 C1 C2 -129.28(12) . . . . ?
C16 C22 C21 C20 8.2(2) . . . . ?
C16 C22 C21 C26 -171.73(15) . . . . ?
C16 C22 C23 C24 173.43(16) . . . . ?
C16 C17 C18 C19 -0.9(2) . . . . ?
C16 C17 C18 C27 178.19(14) . . . . ?
C16 C17 C30 C29 -179.51(15) . . . . ?
C22 C16 C17 C18 57.03(19) . . . . ?
C22 C16 C17 C30 -124.67(15) . . . . ?
C22 C21 C20 C19 28.8(3) . . . . ?
C22 C21 C26 C25 -2.1(3) . . . . ?
C22 C23 C24 C25 -1.0(3) . . . . ?
C17 C16 C22 C21 -61.50(19) . . . . ?
C17 C16 C22 C23 123.73(15) . . . . ?
C17 C18 C19 C20 -31.5(3) . . . . ?
C17 C18 C27 C28 2.0(3) . . . . ?
C17 C30 C29 C28 0.6(3) . . . . ?
C7 C6 C5 C4 30.6(3) . . . . ?
C7 C6 C11 C10 -2.7(2) . . . . ?
C7 C1 C2 C3 61.5(2) . . . . ?
C7 C1 C2 C15 -117.71(17) . . . . ?
C7 C8 C9 C10 -1.2(3) . . . . ?
C5 C6 C7 C1 5.8(2) . . . . ?
C5 C6 C7 C8 -177.29(15) . . . . ?
C5 C6 C11 C10 176.54(16) . . . . ?
C18 C17 C30 C29 -1.2(2) . . . . ?
C18 C19 C20 C21 -0.8(3) . . . . ?
C18 C27 C28 C29 -2.6(3) . . . . ?
C3 C2 C15 C14 -1.6(3) . . . . ?
C3 C12 C13 C14 -3.1(3) . . . . ?
C21 C22 C23 C24 -1.5(2) . . . . ?
C21 C26 C25 C24 -0.4(3) . . . . ?
C2 C1 C7 C6 -63.10(19) . . . . ?
C2 C1 C7 C8 119.94(16) . . . . ?
C2 C3 C4 C5 -35.1(3) . . . . ?
C2 C3 C12 C13 2.4(3) . . . . ?
C2 C15 C14 C13 1.0(3) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C19 C18 C27 C28 -178.80(17) . . . . ?
C11 C6 C7 C1 -175.02(14) . . . . ?
C11 C6 C7 C8 1.9(2) . . . . ?
C11 C6 C5 C4 -148.60(18) . . . . ?
C23 C22 C21 C20 -177.08(16) . . . . ?
C23 C22 C21 C26 3.0(2) . . . . ?
C23 C24 C25 C26 2.0(3) . . . . ?
C20 C21 C26 C25 177.99(17) . . . . ?
C4 C3 C2 C1 -2.0(2) . . . . ?
C4 C3 C2 C15 177.16(16) . . . . ?
C4 C3 C12 C13 -174.97(17) . . . . ?
C30 C17 C18 C19 -179.25(15) . . . . ?
C30 C17 C18 C27 -0.1(2) . . . . ?
C30 C29 C28 C27 1.3(3) . . . . ?
C26 C21 C20 C19 -151.33(19) . . . . ?
C27 C18 C19 C20 149.40(18) . . . . ?
C12 C3 C2 C1 -179.29(15) . . . . ?
C12 C3 C2 C15 -0.1(2) . . . . ?
C12 C3 C4 C5 142.23(19) . . . . ?
C12 C13 C14 C15 1.4(3) . . . . ?
S2 C31 C32 C33 -68.8(2) . . . . ?
S2 C31 C32 C45 108.01(18) . . . . ?
S2 C31 C37 C36 59.9(2) . . . . ?
S2 C31 C37 C38 -117.97(17) . . . . ?
S2 C46 C52 C51 -69.38(18) . . . . ?
S2 C46 C52 C53 108.07(16) . . . . ?
S2 C46 C47 C48 62.6(2) . . . . ?
S2 C46 C47 C60 -117.70(17) . . . . ?
C31 S2 C46 C52 -164.68(12) . . . . ?
C31 S2 C46 C47 68.09(14) . . . . ?
C31 C32 C33 C34 -4.1(3) . . . . ?
C31 C32 C33 C42 176.80(18) . . . . ?
C31 C32 C45 C44 -177.4(2) . . . . ?
C31 C37 C36 C35 9.8(3) . . . . ?
C31 C37 C36 C41 -173.63(17) . . . . ?
C31 C37 C38 C39 176.71(18) . . . . ?
C46 S2 C31 C32 179.82(13) . . . . ?
C46 S2 C31 C37 52.98(15) . . . . ?
C46 C52 C51 C50 -2.5(3) . . . . ?
C46 C52 C51 C56 177.52(15) . . . . ?
C46 C52 C53 C54 -177.32(17) . . . . ?
C46 C47 C48 C49 5.5(3) . . . . ?
C46 C47 C48 C57 -177.70(17) . . . . ?
C46 C47 C60 C59 179.48(19) . . . . ?
C52 C46 C47 C48 -61.1(2) . . . . ?
C52 C46 C47 C60 118.62(19) . . . . ?
C52 C51 C50 C49 -31.1(3) . . . . ?
C52 C51 C56 C55 0.4(3) . . . . ?
C52 C53 C54 C55 -1.0(3) . . . . ?
C32 C31 C37 C36 -62.5(2) . . . . ?
C32 C31 C37 C38 119.63(19) . . . . ?
C32 C33 C34 C35 -28.5(3) . . . . ?
C32 C33 C42 C43 0.8(3) . . . . ?
C32 C45 C44 C43 0.2(4) . . . . ?
C51 C52 C53 C54 0.2(3) . . . . ?
C51 C56 C55 C54 -1.2(3) . . . . ?
C47 C46 C52 C51 58.6(2) . . . . ?
C47 C46 C52 C53 -123.96(19) . . . . ?
C47 C48 C57 C58 -3.2(3) . . . . ?
C47 C60 C59 C58 -0.5(3) . . . . ?
C37 C31 C32 C33 58.1(2) . . . . ?
C37 C31 C32 C45 -125.04(19) . . . . ?
C37 C36 C35 C34 27.2(3) . . . . ?
C37 C36 C41 C40 -4.0(3) . . . . ?
C37 C38 C39 C40 -2.2(3) . . . . ?
C49 C48 C57 C58 173.8(2) . . . . ?
C50 C51 C56 C55 -179.58(17) . . . . ?
C50 C49 C48 C47 31.7(3) . . . . ?
C50 C49 C48 C57 -145.1(2) . . . . ?
C33 C32 C45 C44 -0.4(3) . . . . ?
C33 C34 C35 C36 -1.4(4) . . . . ?
C33 C42 C43 C44 -1.1(4) . . . . ?
C48 C47 C60 C59 -0.8(3) . . . . ?
C48 C49 C50 C51 -1.8(3) . . . . ?
C48 C57 C58 C59 1.9(4) . . . . ?
C53 C52 C51 C50 -179.92(17) . . . . ?
C53 C52 C51 C56 0.1(2) . . . . ?
C56 C51 C50 C49 148.87(19) . . . . ?
C56 C55 C54 C53 1.5(3) . . . . ?
C36 C37 C38 C39 -1.3(3) . . . . ?
C36 C41 C40 C39 0.6(4) . . . . ?
C60 C47 C48 C49 -174.19(18) . . . . ?
C60 C47 C48 C57 2.6(3) . . . . ?
C38 C37 C36 C35 -172.34(18) . . . . ?
C38 C37 C36 C41 4.2(3) . . . . ?
C38 C39 C40 C41 2.5(4) . . . . ?
C34 C33 C42 C43 -178.4(2) . . . . ?
C45 C32 C33 C34 179.1(2) . . . . ?
C45 C32 C33 C42 0.0(3) . . . . ?
C35 C36 C41 C40 172.7(2) . . . . ?
C41 C36 C35 C34 -149.3(2) . . . . ?
C57 C58 C59 C60 0.0(4) . . . . ?
C42 C33 C34 C35 150.6(2) . . . . ?
C42 C43 C44 C45 0.6(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Compound4
_database_code_depnum_ccdc_archive 'CCDC 1411074'
_audit_update_record             
;
2015-08-24 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;
_audit_creation_date             2015-05-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H22 S2'
_chemical_formula_sum            'C30 H22 S2'
_chemical_formula_weight         446.60
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.6970(18)
_cell_length_b                   5.3193(4)
_cell_length_c                   20.3682(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.2200(10)
_cell_angle_gamma                90.00
_cell_volume                     2191.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5907
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      3.43
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7065
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0419 before and 0.0344 after correction.
The Ratio of minimum to maximum transmission is 0.9469.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12174
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         2.01
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_number_gt                2951
_reflns_number_total             3282
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0555P)²+1.8899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1008
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C8(H8), C12(H12), C4(H4), C5(H5), C14(H14), C11(H11), C13(H13),
 C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.008894(13) 0.28846(5) 0.204524(14) 0.01693(9) Uani 1 d . . .
C15 C 0.05251(7) 0.7375(2) 0.09743(6) 0.0235(2) Uani 1 d . . .
H15 H 0.0244 0.8584 0.1066 0.028 Uiso 1 calc . . R
C1 C 0.06723(5) 0.5570(2) 0.21419(6) 0.0156(2) Uani 1 d . . .
H1 H 0.0417 0.7143 0.2132 0.019 Uiso 1 calc . . R
C8 C 0.12109(6) 0.7297(2) 0.33367(6) 0.0226(2) Uani 1 d . . .
H8 H 0.0886 0.8586 0.3199 0.027 Uiso 1 calc . . R
C3 C 0.12529(5) 0.3793(2) 0.13506(6) 0.0187(2) Uani 1 d . . .
C2 C 0.08344(5) 0.5576(2) 0.14839(6) 0.0163(2) Uani 1 d . . .
C12 C 0.13282(6) 0.3868(3) 0.06940(7) 0.0236(2) Uani 1 d . . .
H12 H 0.1600 0.2646 0.0592 0.028 Uiso 1 calc . . R
C7 C 0.12290(5) 0.5506(2) 0.28418(6) 0.0178(2) Uani 1 d . . .
C4 C 0.16199(6) 0.1858(2) 0.18464(7) 0.0240(3) Uani 1 d . . .
H4 H 0.1739 0.0429 0.1639 0.029 Uiso 1 calc . . R
C6 C 0.17200(5) 0.3639(2) 0.30329(6) 0.0215(2) Uani 1 d . . .
C5 C 0.18147(6) 0.1791(2) 0.25519(7) 0.0243(3) Uani 1 d . . .
H5 H 0.2049 0.0320 0.2768 0.029 Uiso 1 calc . . R
C14 C 0.06185(7) 0.7439(3) 0.03350(7) 0.0294(3) Uani 1 d . . .
H14 H 0.0408 0.8696 -0.0003 0.035 Uiso 1 calc . . R
C11 C 0.21561(6) 0.3564(3) 0.37405(7) 0.0295(3) Uani 1 d . . .
H11 H 0.2481 0.2276 0.3886 0.035 Uiso 1 calc . . R
C13 C 0.10196(6) 0.5660(3) 0.01933(7) 0.0266(3) Uani 1 d . . .
H13 H 0.1082 0.5674 -0.0245 0.032 Uiso 1 calc . . R
C9 C 0.16590(7) 0.7225(3) 0.40259(7) 0.0298(3) Uani 1 d . . .
H9 H 0.1647 0.8473 0.4355 0.036 Uiso 1 calc . . R
C10 C 0.21234(7) 0.5319(3) 0.42286(7) 0.0331(3) Uani 1 d . . .
H10 H 0.2420 0.5214 0.4703 0.040 Uiso 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
S1 S1 2.0244(6) 2 ?
S1 C1 1.8712(11) . ?
C15 H15 0.9500 . ?
C15 C2 1.3924(16) . ?
C15 C14 1.3887(18) . ?
C1 H1 1.0000 . ?
C1 C2 1.5038(15) . ?
C1 C7 1.4986(15) . ?
C8 H8 0.9500 . ?
C8 C7 1.3977(17) . ?
C8 C9 1.3889(17) . ?
C3 C2 1.4057(15) . ?
C3 C12 1.4055(16) . ?
C3 C4 1.4601(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.3794(18) . ?
C7 C6 1.4046(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.3436(19) . ?
C6 C5 1.4539(19) . ?
C6 C11 1.4095(17) . ?
C5 H5 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.3849(18) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(2) . ?
C13 H13 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.383(2) . ?
C10 H10 0.9500 . ?

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
C1 S1 S1 104.44(3) . 2 ?
C2 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C2 121.42(11) . . ?
S1 C1 H1 106.7 . . ?
C2 C1 S1 105.98(7) . . ?
C2 C1 H1 106.7 . . ?
C7 C1 S1 111.37(7) . . ?
C7 C1 H1 106.7 . . ?
C7 C1 C2 118.67(9) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C9 C8 C7 121.21(13) . . ?
C2 C3 C4 124.82(11) . . ?
C12 C3 C2 118.07(11) . . ?
C12 C3 C4 117.12(11) . . ?
C15 C2 C1 117.43(10) . . ?
C15 C2 C3 119.36(10) . . ?
C3 C2 C1 123.13(10) . . ?
C3 C12 H12 119.0 . . ?
C13 C12 C3 122.03(11) . . ?
C13 C12 H12 119.0 . . ?
C8 C7 C1 116.57(11) . . ?
C8 C7 C6 119.90(11) . . ?
C6 C7 C1 123.30(10) . . ?
C3 C4 H4 115.1 . . ?
C5 C4 C3 129.79(12) . . ?
C5 C4 H4 115.1 . . ?
C7 C6 C5 124.70(11) . . ?
C7 C6 C11 117.67(12) . . ?
C11 C6 C5 117.62(12) . . ?
C4 C5 C6 129.53(11) . . ?
C4 C5 H5 115.2 . . ?
C6 C5 H5 115.2 . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.64(12) . . ?
C13 C14 H14 120.2 . . ?
C6 C11 H11 119.1 . . ?
C10 C11 C6 121.70(13) . . ?
C10 C11 H11 119.1 . . ?
C12 C13 C14 119.45(11) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.32(13) . . ?
C10 C9 H9 120.3 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.08(12) . . ?
C9 C10 H10 120.0 . . ?

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
S1 S1 C1 C2 178.14(6) 2 . . . ?
S1 S1 C1 C7 47.75(8) 2 . . . ?
S1 C1 C2 C15 103.14(11) . . . . ?
S1 C1 C2 C3 -73.66(12) . . . . ?
S1 C1 C7 C8 -106.65(10) . . . . ?
S1 C1 C7 C6 67.76(12) . . . . ?
C15 C14 C13 C12 -0.9(2) . . . . ?
C1 C7 C6 C5 10.17(17) . . . . ?
C1 C7 C6 C11 -170.43(10) . . . . ?
C8 C7 C6 C5 -175.60(11) . . . . ?
C8 C7 C6 C11 3.80(16) . . . . ?
C8 C9 C10 C11 2.55(19) . . . . ?
C3 C12 C13 C14 -0.5(2) . . . . ?
C3 C4 C5 C6 -0.3(2) . . . . ?
C2 C15 C14 C13 1.0(2) . . . . ?
C2 C1 C7 C8 129.92(11) . . . . ?
C2 C1 C7 C6 -55.68(15) . . . . ?
C2 C3 C12 C13 1.68(18) . . . . ?
C2 C3 C4 C5 -23.4(2) . . . . ?
C12 C3 C2 C15 -1.57(17) . . . . ?
C12 C3 C2 C1 175.18(10) . . . . ?
C12 C3 C4 C5 156.44(13) . . . . ?
C7 C1 C2 C15 -130.80(12) . . . . ?
C7 C1 C2 C3 52.40(15) . . . . ?
C7 C8 C9 C10 -1.21(19) . . . . ?
C7 C6 C5 C4 21.3(2) . . . . ?
C7 C6 C11 C10 -2.50(18) . . . . ?
C4 C3 C2 C15 178.25(12) . . . . ?
C4 C3 C2 C1 -5.01(18) . . . . ?
C4 C3 C12 C13 -178.15(12) . . . . ?
C6 C11 C10 C9 -0.7(2) . . . . ?
C5 C6 C11 C10 176.94(11) . . . . ?
C14 C15 C2 C1 -176.63(12) . . . . ?
C14 C15 C2 C3 0.3(2) . . . . ?
C11 C6 C5 C4 -158.11(13) . . . . ?
C9 C8 C7 C1 172.58(11) . . . . ?
C9 C8 C7 C6 -2.03(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Compound5
_database_code_depnum_ccdc_archive 'CCDC 1411075'
_audit_update_record             
;
2015-08-24 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;
_audit_creation_date             2015-05-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H37 Ni O P, 2(C4 H8 O)'
_chemical_formula_sum            'C56 H53 Ni O3 P'
_chemical_formula_weight         863.66
_chemical_melting_point          ?
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'
Ni Ni 0.3393 1.1124 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6848(11)
_cell_length_b                   13.0667(15)
_cell_length_c                   34.253(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.427(2)
_cell_angle_gamma                90
_cell_volume                     4315.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6985
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.80
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6561
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0883 before and 0.0542 after correction.
The Ratio of minimum to maximum transmission is 0.8801.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            40104
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.972
_diffrn_reflns_theta_min         1.194
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7201
_reflns_number_total             9390
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         9390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0820P)²+4.5600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1393
_refine_special_details          
'One THF molecule in the lattice is disordered and was refined with two split positions for each atom. All atoms of this molecule were refined isotropically. One of the H-atoms of this molecule is involved in a short intermolecular H-H distance.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(C55)=Sof(H55C)=Sof(H55D)=Sof(C56)=Sof(H56C)=Sof(H56D)=Sof(O3)=Sof(C54)=
 Sof(H54C)=Sof(H54D)=Sof(C53)=Sof(H53C)=Sof(H53D)=1-FVAR(1)
 Sof(C53A)=Sof(H53A)=Sof(H53B)=Sof(O3A)=Sof(C56A)=Sof(H56A)=Sof(H56B)=
 Sof(C55A)=Sof(H55A)=Sof(H55B)=Sof(C54A)=Sof(H54A)=Sof(H54B)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C1(H1), C5(H5), C20(H20), C4(H4), C16(H16), C19(H19)
3.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C49(H49A,H49B), C52(H52A,H52B), C51(H51A,H51B), C53A(H53A,
 H53B), C56A(H56A,H56B), C55A(H55A,H55B), C55(H55C,H55D), C56(H56C,H56D),
 C54(H54C,H54D), C53(H53C,H53D), C54A(H54A,H54B)
3.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C11(H11), C29(H29), C15(H15), C48(H48), C25(H25), C44(H44),
 C47(H47), C41(H41), C26(H26), C24(H24), C45(H45), C46(H46), C13(H13), C14(H14),
  C33(H33), C28(H28), C34(H34), C27(H27), C9(H9), C12(H12), C40(H40), C38(H38),
 C30(H30), C42(H42), C39(H39), C8(H8), C35(H35), C36(H36), C10(H10), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Ni1 Ni 0.22230(3) 0.82086(2) 0.34465(2) 0.01259(10) Uani 1 1 d . . . . .
P1 P 0.21618(6) 0.70411(5) 0.29948(2) 0.01238(14) Uani 1 1 d . . . . .
O1 O 0.41708(18) 0.83248(13) 0.39043(5) 0.0152(4) Uani 1 1 d . . . . .
O2 O 0.2648(3) 1.2377(2) 0.55663(9) 0.0595(8) Uani 1 1 d . . . . .
C2 C 0.5602(3) 0.9209(2) 0.34959(7) 0.0194(5) Uani 1 1 d . . . . .
C23 C 0.3342(3) 0.9333(2) 0.48058(8) 0.0277(6) Uani 1 1 d . . . . .
H23 H 0.4215 0.9181 0.4944 0.033 Uiso 1 1 calc R . . . .
C11 C 0.2189(4) 1.1322(2) 0.37088(9) 0.0318(7) Uani 1 1 d . . . . .
H11 H 0.1348 1.1446 0.3550 0.038 Uiso 1 1 calc R . . . .
C43 C 0.1479(3) 0.57639(19) 0.30894(7) 0.0151(5) Uani 1 1 d . . . . .
C29 C 0.3770(4) 0.5249(3) 0.45365(10) 0.0430(9) Uani 1 1 d . . . . .
H29 H 0.4314 0.4764 0.4690 0.052 Uiso 1 1 calc R . . . .
C15 C 0.7038(3) 0.9222(2) 0.34988(8) 0.0274(6) Uani 1 1 d . . . . .
H15 H 0.7596 0.9277 0.3741 0.033 Uiso 1 1 calc R . . . .
C48 C 0.0059(3) 0.5657(2) 0.31258(7) 0.0171(5) Uani 1 1 d . . . . .
H48 H -0.0535 0.6233 0.3085 0.020 Uiso 1 1 calc R . . . .
C25 C 0.1259(4) 1.0310(3) 0.47434(10) 0.0414(9) Uani 1 1 d . . . . .
H25 H 0.0698 1.0842 0.4833 0.050 Uiso 1 1 calc R . . . .
C1 C 0.4962(3) 0.9259(2) 0.38790(7) 0.0185(5) Uani 1 1 d . . . . .
H1 H 0.5726 0.9260 0.4097 0.022 Uiso 1 1 calc R . . . .
C44 C 0.2321(3) 0.4908(2) 0.31477(7) 0.0183(5) Uani 1 1 d . . . . .
H44 H 0.3288 0.4966 0.3125 0.022 Uiso 1 1 calc R . . . .
C47 C -0.0489(3) 0.4723(2) 0.32197(7) 0.0208(6) Uani 1 1 d . . . . .
H47 H -0.1455 0.4662 0.3244 0.025 Uiso 1 1 calc R . . . .
C5 C 0.2395(3) 0.97363(19) 0.33407(7) 0.0173(5) Uani 1 1 d . . . . .
H5 H 0.1548 1.0017 0.3188 0.021 Uiso 1 1 calc R . . . .
C21 C 0.1615(3) 0.8993(2) 0.42627(8) 0.0201(6) Uani 1 1 d . . . . .
C41 C 0.6299(3) 0.6477(2) 0.30183(8) 0.0208(6) Uani 1 1 d . . . . .
H41 H 0.7040 0.6419 0.3220 0.025 Uiso 1 1 calc R . . . .
C6 C 0.2919(3) 1.0418(2) 0.36576(8) 0.0204(6) Uani 1 1 d . . . . .
C26 C 0.0814(3) 0.9767(2) 0.44088(9) 0.0314(7) Uani 1 1 d . . . . .
H26 H -0.0064 0.9924 0.4274 0.038 Uiso 1 1 calc R . . . .
C24 C 0.2517(4) 1.0083(3) 0.49479(9) 0.0380(8) Uani 1 1 d . . . . .
H24 H 0.2813 1.0438 0.5183 0.046 Uiso 1 1 calc R . . . .
C20 C 0.1046(3) 0.8430(2) 0.39120(8) 0.0186(5) Uani 1 1 d . . . . .
H20 H 0.0078 0.8649 0.3823 0.022 Uiso 1 1 calc R . . . .
C22 C 0.2916(3) 0.8797(2) 0.44647(7) 0.0195(5) Uani 1 1 d . . . . .
C45 C 0.1767(3) 0.3968(2) 0.32389(8) 0.0224(6) Uani 1 1 d . . . . .
H45 H 0.2352 0.3385 0.3274 0.027 Uiso 1 1 calc R . . . .
C46 C 0.0365(3) 0.3876(2) 0.32785(8) 0.0237(6) Uani 1 1 d . . . . .
H46 H -0.0011 0.3235 0.3346 0.028 Uiso 1 1 calc R . . . .
C4 C 0.3232(3) 0.91699(19) 0.31006(7) 0.0148(5) Uani 1 1 d . . . . .
H4 H 0.2831 0.9151 0.2821 0.018 Uiso 1 1 calc R . . . .
C13 C 0.6862(3) 0.9076(2) 0.27995(8) 0.0245(6) Uani 1 1 d . . . . .
H13 H 0.7288 0.9025 0.2562 0.029 Uiso 1 1 calc R . . . .
C3 C 0.4768(3) 0.91443(19) 0.31379(7) 0.0154(5) Uani 1 1 d . . . . .
C14 C 0.7666(3) 0.9158(3) 0.31528(9) 0.0320(7) Uani 1 1 d . . . . .
H14 H 0.8648 0.9169 0.3159 0.038 Uiso 1 1 calc R . . . .
C33 C -0.0140(3) 0.6919(2) 0.19208(8) 0.0255(6) Uani 1 1 d . . . . .
H33 H -0.0351 0.6422 0.1721 0.031 Uiso 1 1 calc R . . . .
C28 C 0.2558(4) 0.4952(2) 0.43246(9) 0.0428(9) Uani 1 1 d . . . . .
H28 H 0.2260 0.4261 0.4334 0.051 Uiso 1 1 calc R . . . .
C34 C -0.0681(3) 0.7898(2) 0.18760(8) 0.0240(6) Uani 1 1 d . . . . .
H34 H -0.1254 0.8076 0.1646 0.029 Uiso 1 1 calc R . . . .
C31 C 0.1033(2) 0.73779(19) 0.25511(7) 0.0141(5) Uani 1 1 d . . . . .
C27 C 0.1773(3) 0.5653(2) 0.40979(8) 0.0293(7) Uani 1 1 d . . . . .
H27 H 0.0945 0.5432 0.3951 0.035 Uiso 1 1 calc R . . . .
C9 C 0.3865(5) 1.1870(3) 0.42194(10) 0.0495(11) Uani 1 1 d . . . . .
H9 H 0.4199 1.2369 0.4407 0.059 Uiso 1 1 calc R . . . .
C12 C 0.5426(3) 0.90698(19) 0.27941(8) 0.0184(5) Uani 1 1 d . . . . .
H12 H 0.4879 0.9013 0.2550 0.022 Uiso 1 1 calc R . . . .
C40 C 0.6553(3) 0.6367(2) 0.26290(8) 0.0217(6) Uani 1 1 d . . . . .
H40 H 0.7467 0.6240 0.2562 0.026 Uiso 1 1 calc R . . . .
C38 C 0.4117(3) 0.6638(2) 0.24327(8) 0.0189(5) Uani 1 1 d . . . . .
H38 H 0.3378 0.6695 0.2231 0.023 Uiso 1 1 calc R . . . .
C30 C 0.4189(3) 0.6259(2) 0.45242(9) 0.0318(7) Uani 1 1 d . . . . .
H30 H 0.5024 0.6466 0.4671 0.038 Uiso 1 1 calc R . . . .
C42 C 0.4963(3) 0.66702(19) 0.31145(8) 0.0167(5) Uani 1 1 d . . . . .
H42 H 0.4799 0.6751 0.3382 0.020 Uiso 1 1 calc R . . . .
C39 C 0.5462(3) 0.6446(2) 0.23386(8) 0.0227(6) Uani 1 1 d . . . . .
H39 H 0.5632 0.6367 0.2072 0.027 Uiso 1 1 calc R . . . .
C7 C 0.4123(3) 1.0230(2) 0.39072(7) 0.0214(6) Uani 1 1 d . . . . .
C16 C 0.3909(3) 0.8063(2) 0.43025(7) 0.0179(5) Uani 1 1 d . . . . .
H16 H 0.4809 0.8098 0.4471 0.022 Uiso 1 1 calc R . . . .
C18 C 0.2171(3) 0.6680(2) 0.40797(7) 0.0202(6) Uani 1 1 d . . . . .
C19 C 0.1266(3) 0.7386(2) 0.38367(7) 0.0177(5) Uani 1 1 d . . . . .
H19 H 0.0410 0.7041 0.3715 0.021 Uiso 1 1 calc R . . . .
C50 C 0.1495(6) 1.3890(4) 0.53858(14) 0.0711(13) Uani 1 1 d . . . . .
H50A H 0.0525 1.4132 0.5384 0.085 Uiso 1 1 calc R . . . .
H50B H 0.1954 1.4271 0.5184 0.085 Uiso 1 1 calc R . . . .
C37 C 0.3859(2) 0.67467(18) 0.28235(7) 0.0147(5) Uani 1 1 d . . . . .
C8 C 0.4593(4) 1.0971(2) 0.41821(9) 0.0354(8) Uani 1 1 d . . . . .
H8 H 0.5425 1.0855 0.4346 0.043 Uiso 1 1 calc R . . . .
C35 C -0.0380(3) 0.8612(2) 0.21684(8) 0.0192(5) Uani 1 1 d . . . . .
H35 H -0.0748 0.9285 0.2139 0.023 Uiso 1 1 calc R . . . .
C49 C 0.1539(5) 1.2775(4) 0.53129(14) 0.0632(12) Uani 1 1 d . . . . .
H49A H 0.0654 1.2452 0.5368 0.076 Uiso 1 1 calc R . . . .
H49B H 0.1694 1.2639 0.5036 0.076 Uiso 1 1 calc R . . . .
C36 C 0.0461(2) 0.83504(19) 0.25061(7) 0.0150(5) Uani 1 1 d . . . . .
H36 H 0.0646 0.8843 0.2708 0.018 Uiso 1 1 calc R . . . .
C17 C 0.3405(3) 0.6974(2) 0.43003(7) 0.0205(6) Uani 1 1 d . . . . .
C10 C 0.2660(5) 1.2041(3) 0.39858(10) 0.0499(11) Uani 1 1 d . . . . .
H10 H 0.2150 1.2653 0.4014 0.060 Uiso 1 1 calc R . . . .
C32 C 0.0703(3) 0.6660(2) 0.22529(8) 0.0195(5) Uani 1 1 d . . . . .
H32 H 0.1066 0.5985 0.2280 0.023 Uiso 1 1 calc R . . . .
C52 C 0.2641(4) 1.2959(4) 0.59150(12) 0.0573(11) Uani 1 1 d . . . . .
H52A H 0.3565 1.2940 0.6066 0.069 Uiso 1 1 calc R . . . .
H52B H 0.1947 1.2684 0.6082 0.069 Uiso 1 1 calc R . . . .
C51 C 0.2275(5) 1.4034(4) 0.57906(15) 0.0679(13) Uani 1 1 d . . . . .
H51A H 0.3118 1.4455 0.5776 0.081 Uiso 1 1 calc R . . . .
H51B H 0.1678 1.4361 0.5974 0.081 Uiso 1 1 calc R . . . .
C53A C 0.1578(12) 0.6842(9) 0.5235(4) 0.074(3) Uiso 0.484(8) 1 d . . P A 1
H53A H 0.1385 0.7364 0.5027 0.088 Uiso 0.484(8) 1 calc R . P A 1
H53B H 0.1707 0.6175 0.5106 0.088 Uiso 0.484(8) 1 calc R . P A 1
O3A O 0.0479(11) 0.6783(8) 0.5457(3) 0.110(4) Uiso 0.484(8) 1 d . . P A 1
C56A C 0.0805(17) 0.7149(13) 0.5778(5) 0.104(5) Uiso 0.484(8) 1 d . . P A 1
H56A H 0.0910 0.6592 0.5975 0.125 Uiso 0.484(8) 1 calc R . P A 1
H56B H 0.0054 0.7607 0.5849 0.125 Uiso 0.484(8) 1 calc R . P A 1
C55A C 0.2305(14) 0.7821(10) 0.5793(4) 0.084(4) Uiso 0.484(8) 1 d . . P A 1
H55A H 0.2171 0.8537 0.5703 0.101 Uiso 0.484(8) 1 calc R . P A 1
H55B H 0.2845 0.7801 0.6054 0.101 Uiso 0.484(8) 1 calc R . P A 1
C55 C 0.162(3) 0.7789(19) 0.5479(7) 0.191(10) Uiso 0.516(8) 1 d . . P A 2
H55C H 0.0724 0.7932 0.5324 0.229 Uiso 0.516(8) 1 calc R . P A 2
H55D H 0.2350 0.8182 0.5363 0.229 Uiso 0.516(8) 1 calc R . P A 2
C56 C 0.154(3) 0.8126(18) 0.5882(7) 0.168(9) Uiso 0.516(8) 1 d . . P A 2
H56C H 0.2364 0.8529 0.5979 0.201 Uiso 0.516(8) 1 calc R . P A 2
H56D H 0.0693 0.8542 0.5906 0.201 Uiso 0.516(8) 1 calc R . P A 2
O3 O 0.1489(15) 0.7355(12) 0.6050(4) 0.155(5) Uiso 0.516(8) 1 d . . P A 2
C54 C 0.190(3) 0.6789(18) 0.5460(8) 0.175(9) Uiso 0.516(8) 1 d . . P A 2
H54C H 0.2760 0.6653 0.5335 0.210 Uiso 0.516(8) 1 calc R . P A 2
H54D H 0.1119 0.6396 0.5325 0.210 Uiso 0.516(8) 1 calc R . P A 2
C53 C 0.207(2) 0.6586(18) 0.5913(6) 0.173(9) Uiso 0.516(8) 1 d . . P A 2
H53C H 0.1608 0.5942 0.5979 0.208 Uiso 0.516(8) 1 calc R . P A 2
H53D H 0.3064 0.6551 0.6013 0.208 Uiso 0.516(8) 1 calc R . P A 2
C54A C 0.2900(9) 0.7127(7) 0.5491(3) 0.052(2) Uiso 0.484(8) 1 d . . P A 1
H54A H 0.3563 0.7499 0.5339 0.062 Uiso 0.484(8) 1 calc R . P A 1
H54B H 0.3360 0.6517 0.5615 0.062 Uiso 0.484(8) 1 calc R . P A 1


_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
Ni1 P1 2.1697(7) . ?
Ni1 O1 2.3412(17) . ?
Ni1 C5 2.038(3) . ?
Ni1 C20 2.066(2) . ?
Ni1 C4 2.038(2) . ?
Ni1 C19 2.009(2) . ?
P1 C43 1.835(3) . ?
P1 C31 1.840(2) . ?
P1 C37 1.837(3) . ?
O1 C1 1.448(3) . ?
O1 C16 1.452(3) . ?
O2 C49 1.414(5) . ?
O2 C52 1.417(5) . ?
C2 C15 1.390(4) . ?
C2 C1 1.505(4) . ?
C2 C3 1.405(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(5) . ?
C23 C22 1.391(4) . ?
C11 H11 0.9500 . ?
C11 C6 1.397(4) . ?
C11 C10 1.381(5) . ?
C43 C48 1.399(4) . ?
C43 C44 1.388(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.376(5) . ?
C29 C30 1.382(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.385(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.380(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(4) . ?
C25 C24 1.379(5) . ?
C1 H1 1.0000 . ?
C1 C7 1.514(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.385(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.458(4) . ?
C5 C4 1.416(4) . ?
C21 C26 1.396(4) . ?
C21 C20 1.470(4) . ?
C21 C22 1.403(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.386(4) . ?
C41 C42 1.388(4) . ?
C6 C7 1.401(4) . ?
C26 H26 0.9500 . ?
C24 H24 0.9500 . ?
C20 H20 1.0000 . ?
C20 C19 1.409(4) . ?
C22 C16 1.501(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(4) . ?
C46 H46 0.9500 . ?
C4 H4 1.0000 . ?
C4 C3 1.481(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(4) . ?
C13 C12 1.389(4) . ?
C3 C12 1.395(4) . ?
C14 H14 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.386(4) . ?
C33 C32 1.378(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.381(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(4) . ?
C31 C36 1.389(3) . ?
C31 C32 1.402(4) . ?
C27 H27 0.9500 . ?
C27 C18 1.399(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.383(5) . ?
C9 C10 1.369(6) . ?
C12 H12 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.385(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(4) . ?
C38 C37 1.392(4) . ?
C30 H30 0.9500 . ?
C30 C17 1.389(4) . ?
C42 H42 0.9500 . ?
C42 C37 1.395(3) . ?
C39 H39 0.9500 . ?
C7 C8 1.397(4) . ?
C16 H16 1.0000 . ?
C16 C17 1.504(4) . ?
C18 C19 1.474(4) . ?
C18 C17 1.406(4) . ?
C19 H19 1.0000 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.480(6) . ?
C50 C51 1.526(7) . ?
C8 H8 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.393(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C36 H36 0.9500 . ?
C10 H10 0.9500 . ?
C32 H32 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.500(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C53A O3A 1.368(15) . ?
C53A C54A 1.528(16) . ?
O3A C56A 1.214(18) . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C56A C55A 1.69(2) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C55A C54A 1.531(16) . ?
C55 H55C 0.9900 . ?
C55 H55D 0.9900 . ?
C55 C56 1.46(3) . ?
C55 C54 1.34(3) . ?
C56 H56C 0.9900 . ?
C56 H56D 0.9900 . ?
C56 O3 1.16(2) . ?
O3 C53 1.27(2) . ?
C54 H54C 0.9900 . ?
C54 H54D 0.9900 . ?
C54 C53 1.57(3) . ?
C53 H53C 0.9900 . ?
C53 H53D 0.9900 . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?

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 Ni1 O1 119.29(5) . . ?
C5 Ni1 P1 123.98(7) . . ?
C5 Ni1 O1 88.92(8) . . ?
C5 Ni1 C20 93.47(10) . . ?
C20 Ni1 P1 131.98(8) . . ?
C20 Ni1 O1 86.70(9) . . ?
C4 Ni1 P1 90.06(7) . . ?
C4 Ni1 O1 87.09(8) . . ?
C4 Ni1 C5 40.66(10) . . ?
C4 Ni1 C20 133.79(10) . . ?
C19 Ni1 P1 96.59(8) . . ?
C19 Ni1 O1 88.98(8) . . ?
C19 Ni1 C5 133.88(11) . . ?
C19 Ni1 C20 40.42(10) . . ?
C19 Ni1 C4 173.30(10) . . ?
C43 P1 Ni1 119.96(8) . . ?
C43 P1 C31 99.64(11) . . ?
C43 P1 C37 102.37(11) . . ?
C31 P1 Ni1 113.26(8) . . ?
C37 P1 Ni1 114.21(8) . . ?
C37 P1 C31 105.42(11) . . ?
C1 O1 Ni1 114.33(14) . . ?
C1 O1 C16 113.29(18) . . ?
C16 O1 Ni1 114.39(14) . . ?
C49 O2 C52 104.8(3) . . ?
C15 C2 C1 119.2(2) . . ?
C15 C2 C3 120.0(2) . . ?
C3 C2 C1 120.9(2) . . ?
C24 C23 H23 119.4 . . ?
C24 C23 C22 121.2(3) . . ?
C22 C23 H23 119.4 . . ?
C6 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C6 121.5(3) . . ?
C48 C43 P1 118.71(19) . . ?
C44 C43 P1 122.78(19) . . ?
C44 C43 C48 118.4(2) . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.5(3) . . ?
C30 C29 H29 120.3 . . ?
C2 C15 H15 119.6 . . ?
C14 C15 C2 120.9(3) . . ?
C14 C15 H15 119.6 . . ?
C43 C48 H48 119.6 . . ?
C47 C48 C43 120.8(2) . . ?
C47 C48 H48 119.6 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(3) . . ?
O1 C1 C2 106.2(2) . . ?
O1 C1 H1 108.3 . . ?
O1 C1 C7 114.3(2) . . ?
C2 C1 H1 108.3 . . ?
C2 C1 C7 111.1(2) . . ?
C7 C1 H1 108.3 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.7(2) . . ?
C45 C44 H44 119.6 . . ?
C48 C47 H47 119.9 . . ?
C48 C47 C46 120.2(2) . . ?
C46 C47 H47 119.9 . . ?
Ni1 C5 H5 112.0 . . ?
C6 C5 Ni1 119.63(18) . . ?
C6 C5 H5 112.0 . . ?
C4 C5 Ni1 69.67(14) . . ?
C4 C5 H5 112.0 . . ?
C4 C5 C6 125.0(2) . . ?
C26 C21 C20 118.5(3) . . ?
C26 C21 C22 117.3(2) . . ?
C22 C21 C20 124.2(2) . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.1(2) . . ?
C42 C41 H41 120.0 . . ?
C11 C6 C5 117.7(3) . . ?
C11 C6 C7 118.3(3) . . ?
C7 C6 C5 123.9(2) . . ?
C25 C26 C21 121.9(3) . . ?
C25 C26 H26 119.0 . . ?
C21 C26 H26 119.0 . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24 120.5 . . ?
Ni1 C20 H20 112.0 . . ?
C21 C20 Ni1 120.60(18) . . ?
C21 C20 H20 112.0 . . ?
C19 C20 Ni1 67.60(14) . . ?
C19 C20 C21 125.6(2) . . ?
C19 C20 H20 112.0 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 C16 118.9(3) . . ?
C21 C22 C16 120.7(2) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
C47 C46 H46 120.2 . . ?
C45 C46 C47 119.7(3) . . ?
C45 C46 H46 120.2 . . ?
Ni1 C4 H4 112.2 . . ?
C5 C4 Ni1 69.67(14) . . ?
C5 C4 H4 112.2 . . ?
C5 C4 C3 125.9(2) . . ?
C3 C4 Ni1 117.93(17) . . ?
C3 C4 H4 112.2 . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C2 C3 C4 124.3(2) . . ?
C12 C3 C2 118.0(2) . . ?
C12 C3 C4 117.7(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 120.1 . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C29 C28 C27 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.5(3) . . ?
C35 C34 H34 120.2 . . ?
C36 C31 P1 120.67(19) . . ?
C36 C31 C32 118.1(2) . . ?
C32 C31 P1 121.23(19) . . ?
C28 C27 H27 119.3 . . ?
C28 C27 C18 121.5(3) . . ?
C18 C27 H27 119.3 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C10 C9 C8 119.9(3) . . ?
C13 C12 C3 121.7(2) . . ?
C13 C12 H12 119.2 . . ?
C3 C12 H12 119.2 . . ?
C41 C40 H40 120.3 . . ?
C39 C40 C41 119.4(2) . . ?
C39 C40 H40 120.3 . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.8(2) . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C17 120.8(3) . . ?
C17 C30 H30 119.6 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C37 120.8(2) . . ?
C37 C42 H42 119.6 . . ?
C40 C39 C38 120.9(3) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C6 C7 C1 121.9(2) . . ?
C8 C7 C1 118.8(3) . . ?
C8 C7 C6 119.3(3) . . ?
O1 C16 C22 111.8(2) . . ?
O1 C16 H16 108.1 . . ?
O1 C16 C17 107.7(2) . . ?
C22 C16 H16 108.1 . . ?
C22 C16 C17 112.8(2) . . ?
C17 C16 H16 108.1 . . ?
C27 C18 C19 118.3(2) . . ?
C27 C18 C17 117.5(3) . . ?
C17 C18 C19 124.2(2) . . ?
Ni1 C19 H19 112.3 . . ?
C20 C19 Ni1 71.98(15) . . ?
C20 C19 C18 126.5(2) . . ?
C20 C19 H19 112.3 . . ?
C18 C19 Ni1 115.07(18) . . ?
C18 C19 H19 112.3 . . ?
H50A C50 H50B 108.9 . . ?
C49 C50 H50A 110.8 . . ?
C49 C50 H50B 110.8 . . ?
C49 C50 C51 104.7(4) . . ?
C51 C50 H50A 110.8 . . ?
C51 C50 H50B 110.8 . . ?
C38 C37 P1 125.17(19) . . ?
C38 C37 C42 119.0(2) . . ?
C42 C37 P1 115.81(19) . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
O2 C49 C50 107.0(4) . . ?
O2 C49 H49A 110.3 . . ?
O2 C49 H49B 110.3 . . ?
C50 C49 H49A 110.3 . . ?
C50 C49 H49B 110.3 . . ?
H49A C49 H49B 108.6 . . ?
C31 C36 C35 120.8(2) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C30 C17 C16 118.3(2) . . ?
C30 C17 C18 120.4(3) . . ?
C18 C17 C16 121.4(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10 120.0 . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
O2 C52 H52A 110.4 . . ?
O2 C52 H52B 110.4 . . ?
O2 C52 C51 106.5(4) . . ?
H52A C52 H52B 108.6 . . ?
C51 C52 H52A 110.4 . . ?
C51 C52 H52B 110.4 . . ?
C50 C51 H51A 111.1 . . ?
C50 C51 H51B 111.1 . . ?
C52 C51 C50 103.1(4) . . ?
C52 C51 H51A 111.1 . . ?
C52 C51 H51B 111.1 . . ?
H51A C51 H51B 109.1 . . ?
H53A C53A H53B 108.1 . . ?
O3A C53A H53A 109.6 . . ?
O3A C53A H53B 109.6 . . ?
O3A C53A C54A 110.4(10) . . ?
C54A C53A H53A 109.6 . . ?
C54A C53A H53B 109.6 . . ?
C56A O3A C53A 109.4(12) . . ?
O3A C56A H56A 109.1 . . ?
O3A C56A H56B 109.1 . . ?
O3A C56A C55A 112.4(13) . . ?
H56A C56A H56B 107.8 . . ?
C55A C56A H56A 109.1 . . ?
C55A C56A H56B 109.1 . . ?
C56A C55A H55A 113.1 . . ?
C56A C55A H55B 113.1 . . ?
H55A C55A H55B 110.5 . . ?
C54A C55A C56A 92.8(10) . . ?
C54A C55A H55A 113.1 . . ?
C54A C55A H55B 113.1 . . ?
H55C C55 H55D 107.9 . . ?
C56 C55 H55C 109.3 . . ?
C56 C55 H55D 109.3 . . ?
C54 C55 H55C 109.3 . . ?
C54 C55 H55D 109.3 . . ?
C54 C55 C56 112(2) . . ?
C55 C56 H56C 111.3 . . ?
C55 C56 H56D 111.3 . . ?
H56C C56 H56D 109.2 . . ?
O3 C56 C55 102(2) . . ?
O3 C56 H56C 111.3 . . ?
O3 C56 H56D 111.3 . . ?
C56 O3 C53 118(2) . . ?
C55 C54 H54C 112.4 . . ?
C55 C54 H54D 112.4 . . ?
C55 C54 C53 97(2) . . ?
H54C C54 H54D 109.9 . . ?
C53 C54 H54C 112.4 . . ?
C53 C54 H54D 112.4 . . ?
O3 C53 C54 102.9(19) . . ?
O3 C53 H53C 111.2 . . ?
O3 C53 H53D 111.2 . . ?
C54 C53 H53C 111.2 . . ?
C54 C53 H53D 111.2 . . ?
H53C C53 H53D 109.1 . . ?
C53A C54A C55A 100.6(8) . . ?
C53A C54A H54A 111.6 . . ?
C53A C54A H54B 111.6 . . ?
C55A C54A H54A 111.6 . . ?
C55A C54A H54B 111.6 . . ?
H54A C54A H54B 109.4 . . ?

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
Ni1 P1 C43 C48 69.0(2) . . . . ?
Ni1 P1 C43 C44 -107.4(2) . . . . ?
Ni1 P1 C31 C36 8.3(2) . . . . ?
Ni1 P1 C31 C32 -170.48(18) . . . . ?
Ni1 P1 C37 C38 -134.9(2) . . . . ?
Ni1 P1 C37 C42 42.5(2) . . . . ?
Ni1 O1 C1 C2 -67.8(2) . . . . ?
Ni1 O1 C1 C7 55.0(2) . . . . ?
Ni1 O1 C16 C22 -64.2(2) . . . . ?
Ni1 O1 C16 C17 60.2(2) . . . . ?
Ni1 C5 C6 C11 -133.0(2) . . . . ?
Ni1 C5 C6 C7 48.4(3) . . . . ?
Ni1 C5 C4 C3 -110.4(2) . . . . ?
Ni1 C20 C19 C18 108.3(3) . . . . ?
Ni1 C4 C3 C2 -50.3(3) . . . . ?
Ni1 C4 C3 C12 131.0(2) . . . . ?
P1 C43 C48 C47 -176.19(19) . . . . ?
P1 C43 C44 C45 176.6(2) . . . . ?
P1 C31 C36 C35 179.20(19) . . . . ?
P1 C31 C32 C33 -179.8(2) . . . . ?
O1 C1 C7 C6 -54.6(3) . . . . ?
O1 C1 C7 C8 127.5(3) . . . . ?
O1 C16 C17 C30 118.4(3) . . . . ?
O1 C16 C17 C18 -61.9(3) . . . . ?
O2 C52 C51 C50 23.8(5) . . . . ?
C2 C15 C14 C13 -0.1(5) . . . . ?
C2 C1 C7 C6 65.6(3) . . . . ?
C2 C1 C7 C8 -112.3(3) . . . . ?
C2 C3 C12 C13 -1.1(4) . . . . ?
C23 C22 C16 O1 -121.7(3) . . . . ?
C23 C22 C16 C17 116.8(3) . . . . ?
C11 C6 C7 C1 178.6(2) . . . . ?
C11 C6 C7 C8 -3.5(4) . . . . ?
C43 P1 C31 C36 136.9(2) . . . . ?
C43 P1 C31 C32 -41.8(2) . . . . ?
C43 P1 C37 C38 93.9(2) . . . . ?
C43 P1 C37 C42 -88.7(2) . . . . ?
C43 C48 C47 C46 -0.1(4) . . . . ?
C43 C44 C45 C46 -0.9(4) . . . . ?
C29 C28 C27 C18 -0.8(5) . . . . ?
C29 C30 C17 C16 179.4(3) . . . . ?
C29 C30 C17 C18 -0.4(5) . . . . ?
C15 C2 C1 O1 -119.2(3) . . . . ?
C15 C2 C1 C7 115.9(3) . . . . ?
C15 C2 C3 C4 -177.2(3) . . . . ?
C15 C2 C3 C12 1.6(4) . . . . ?
C48 C43 C44 C45 0.2(4) . . . . ?
C48 C47 C46 C45 -0.6(4) . . . . ?
C1 O1 C16 C22 69.2(3) . . . . ?
C1 O1 C16 C17 -166.3(2) . . . . ?
C1 C2 C15 C14 178.8(3) . . . . ?
C1 C2 C3 C4 3.1(4) . . . . ?
C1 C2 C3 C12 -178.2(2) . . . . ?
C1 C7 C8 C9 180.0(3) . . . . ?
C44 C43 C48 C47 0.4(4) . . . . ?
C44 C45 C46 C47 1.2(4) . . . . ?
C5 C6 C7 C1 -2.8(4) . . . . ?
C5 C6 C7 C8 175.1(3) . . . . ?
C5 C4 C3 C2 33.9(4) . . . . ?
C5 C4 C3 C12 -144.9(3) . . . . ?
C21 C20 C19 Ni1 -112.5(3) . . . . ?
C21 C20 C19 C18 -4.2(4) . . . . ?
C21 C22 C16 O1 54.1(3) . . . . ?
C21 C22 C16 C17 -67.4(3) . . . . ?
C41 C40 C39 C38 0.4(4) . . . . ?
C41 C42 C37 P1 -178.3(2) . . . . ?
C41 C42 C37 C38 -0.8(4) . . . . ?
C6 C11 C10 C9 -0.5(6) . . . . ?
C6 C5 C4 Ni1 112.6(3) . . . . ?
C6 C5 C4 C3 2.2(4) . . . . ?
C6 C7 C8 C9 2.0(5) . . . . ?
C26 C25 C24 C23 2.3(5) . . . . ?
C26 C21 C20 Ni1 131.5(2) . . . . ?
C26 C21 C20 C19 -145.4(3) . . . . ?
C26 C21 C22 C23 2.7(4) . . . . ?
C26 C21 C22 C16 -173.1(3) . . . . ?
C24 C23 C22 C21 -1.6(4) . . . . ?
C24 C23 C22 C16 174.2(3) . . . . ?
C24 C25 C26 C21 -1.2(5) . . . . ?
C20 C21 C26 C25 178.1(3) . . . . ?
C20 C21 C22 C23 -176.7(2) . . . . ?
C20 C21 C22 C16 7.5(4) . . . . ?
C22 C23 C24 C25 -0.9(5) . . . . ?
C22 C21 C26 C25 -1.3(5) . . . . ?
C22 C21 C20 Ni1 -49.1(3) . . . . ?
C22 C21 C20 C19 34.0(4) . . . . ?
C22 C16 C17 C30 -117.8(3) . . . . ?
C22 C16 C17 C18 62.0(3) . . . . ?
C4 C5 C6 C11 142.1(3) . . . . ?
C4 C5 C6 C7 -36.5(4) . . . . ?
C4 C3 C12 C13 177.7(2) . . . . ?
C3 C2 C15 C14 -1.0(4) . . . . ?
C3 C2 C1 O1 60.5(3) . . . . ?
C3 C2 C1 C7 -64.3(3) . . . . ?
C14 C13 C12 C3 0.1(4) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C28 C29 C30 C17 -0.2(5) . . . . ?
C28 C27 C18 C19 -178.9(3) . . . . ?
C28 C27 C18 C17 0.2(4) . . . . ?
C34 C33 C32 C31 -0.1(4) . . . . ?
C34 C35 C36 C31 1.3(4) . . . . ?
C31 P1 C43 C48 -55.1(2) . . . . ?
C31 P1 C43 C44 128.5(2) . . . . ?
C31 P1 C37 C38 -9.9(3) . . . . ?
C31 P1 C37 C42 167.50(19) . . . . ?
C27 C18 C19 Ni1 -127.8(2) . . . . ?
C27 C18 C19 C20 146.8(3) . . . . ?
C27 C18 C17 C30 0.4(4) . . . . ?
C27 C18 C17 C16 -179.4(2) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C40 C41 C42 C37 0.7(4) . . . . ?
C30 C29 C28 C27 0.7(6) . . . . ?
C42 C41 C40 C39 -0.5(4) . . . . ?
C39 C38 C37 P1 178.0(2) . . . . ?
C39 C38 C37 C42 0.7(4) . . . . ?
C16 O1 C1 C2 158.7(2) . . . . ?
C16 O1 C1 C7 -78.4(3) . . . . ?
C19 C18 C17 C30 179.4(3) . . . . ?
C19 C18 C17 C16 -0.3(4) . . . . ?
C37 P1 C43 C48 -163.3(2) . . . . ?
C37 P1 C43 C44 20.3(2) . . . . ?
C37 P1 C31 C36 -117.3(2) . . . . ?
C37 P1 C31 C32 64.0(2) . . . . ?
C37 C38 C39 C40 -0.5(4) . . . . ?
C8 C9 C10 C11 -1.1(6) . . . . ?
C49 O2 C52 C51 -37.4(5) . . . . ?
C49 C50 C51 C52 -2.2(5) . . . . ?
C36 C31 C32 C33 1.4(4) . . . . ?
C17 C18 C19 Ni1 53.2(3) . . . . ?
C17 C18 C19 C20 -32.3(4) . . . . ?
C10 C11 C6 C5 -175.9(3) . . . . ?
C10 C11 C6 C7 2.8(5) . . . . ?
C10 C9 C8 C7 0.3(6) . . . . ?
C32 C33 C34 C35 -0.6(4) . . . . ?
C32 C31 C36 C35 -2.0(4) . . . . ?
C52 O2 C49 C50 36.0(5) . . . . ?
C51 C50 C49 O2 -20.2(5) . . . . ?
C53A O3A C56A C55A 13.2(17) . . . . ?
O3A C53A C54A C55A -33.2(12) . . . . ?
O3A C56A C55A C54A -31.9(15) . . . . ?
C56A C55A C54A C53A 33.0(11) . . . . ?
C55 C56 O3 C53 29(3) . . . . ?
C55 C54 C53 O3 18(3) . . . . ?
C56 C55 C54 C53 -4(3) . . . . ?
C56 O3 C53 C54 -32(3) . . . . ?
C54 C55 C56 O3 -13(3) . . . . ?
C54A C53A O3A C56A 12.2(15) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Compound7
_database_code_depnum_ccdc_archive 'CCDC 1411076'
_audit_update_record             
;
2015-08-24 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;
_vrf_PLAT602_Compound7           
;
RESPONSE: 
 The structure shows channels along the a-axis as solvent accessible voids. 
 CF3 groups with unsolved disorder problems are oriented towards these
 solvent accessible voids. No substantial electron density was located in
 these voids which is ascribed to severe disorder of the solvent molecules 
 occupying these voids. The overall largest Q-peak (0.9 e/A^3) is close to
 the heavy atom Rh.
;
_audit_creation_date             2015-05-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H30 N2 Rh S, C F3 O3 S'
_chemical_formula_sum            'C41 H30 F3 N2 O3 Rh S2'
_chemical_formula_weight         822.70
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
Rh Rh -1.1178 0.9187 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5009(16)
_cell_length_b                   16.904(2)
_cell_length_c                   19.606(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.926(2)
_cell_angle_gamma                90
_cell_volume                     4302.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.9427
_exptl_absorpt_correction_T_min  0.8993
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28423
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.618
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker CCD1k diffractometer'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4648
_reflns_number_total             7321
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7321
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0694P)²+0.8771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1405
_refine_special_details          
;
 The structure shows channels along the a-axis as solvent accessible voids. 
 CF3 groups with unsolved disorder problems are oriented towards these
 solvent accessible voids. No substantial electron density was located in
 these voids which is ascribed to severe disorder of the solvent molecules 
 occupying these voids. The overall largest Q-peak (0.9 e/A^3) is close to
 the heavy atom Rh.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F1-F2 = F2-F3 = F3-F1
 2.07125 with sigma of 0.001
 C41-F1 = C41-F2 = C41-F3
 1.35 with sigma of 0.001
3. Rigid body (RIGU) restrains
 F3, C41, F2, F1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C1(H1), C16(H16)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39), C40(H40)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Rh1 Rh 0.73092(3) 0.10856(2) 0.06751(2) 0.03360(14) Uani 1 1 d . . . . .
S1 S 0.86180(9) 0.03512(7) 0.13413(6) 0.0373(3) Uani 1 1 d . . . . .
N1 N 0.6162(3) 0.1709(2) -0.0060(2) 0.0410(10) Uani 1 1 d . . . . .
N2 N 0.7899(3) 0.1116(3) -0.0249(2) 0.0495(11) Uani 1 1 d . . . . .
C1 C 0.9151(4) 0.0862(3) 0.2201(3) 0.0442(13) Uani 1 1 d . . . . .
H1 H 0.9652 0.0507 0.2509 0.053 Uiso 1 1 calc R . . . .
C2 C 0.8378(4) 0.1082(3) 0.2582(3) 0.0474(13) Uani 1 1 d . . . . .
C3 C 0.7534(4) 0.1580(3) 0.2267(3) 0.0447(13) Uani 1 1 d . . . . .
C4 C 0.7344(4) 0.1912(3) 0.1548(3) 0.0407(12) Uani 1 1 d . . . . .
H4 H 0.669(4) 0.218(3) 0.140(2) 0.049 Uiso 1 1 d R . . . .
C5 C 0.8103(4) 0.2155(3) 0.1208(3) 0.0443(13) Uani 1 1 d . . . . .
H5 H 0.786(4) 0.250(3) 0.082(3) 0.053 Uiso 1 1 d R . . . .
C6 C 0.9231(4) 0.2117(3) 0.1514(3) 0.0457(13) Uani 1 1 d . . . . .
C7 C 0.9736(4) 0.1539(3) 0.2000(3) 0.0507(14) Uani 1 1 d . . . . .
C8 C 1.0813(4) 0.1566(4) 0.2274(3) 0.0664(17) Uani 1 1 d . . . . .
H8 H 1.1143 0.1183 0.2598 0.080 Uiso 1 1 calc R . . . .
C9 C 1.1390(5) 0.2150(5) 0.2073(4) 0.080(2) Uani 1 1 d . . . . .
H9 H 1.2101 0.2160 0.2263 0.096 Uiso 1 1 calc R . . . .
C10 C 1.0917(5) 0.2712(4) 0.1593(4) 0.077(2) Uani 1 1 d . . . . .
H10 H 1.1306 0.3105 0.1458 0.092 Uiso 1 1 calc R . . . .
C11 C 0.9848(5) 0.2697(3) 0.1305(3) 0.0646(17) Uani 1 1 d . . . . .
H11 H 0.9536 0.3075 0.0970 0.078 Uiso 1 1 calc R . . . .
C12 C 0.6834(5) 0.1764(3) 0.2655(3) 0.0613(16) Uani 1 1 d . . . . .
H12 H 0.6275 0.2091 0.2458 0.074 Uiso 1 1 calc R . . . .
C13 C 0.6973(6) 0.1457(4) 0.3336(4) 0.075(2) Uani 1 1 d . . . . .
H13 H 0.6506 0.1581 0.3591 0.091 Uiso 1 1 calc R . . . .
C14 C 0.7794(7) 0.0975(4) 0.3630(3) 0.082(2) Uani 1 1 d . . . . .
H14 H 0.7881 0.0774 0.4084 0.098 Uiso 1 1 calc R . . . .
C15 C 0.8481(5) 0.0790(4) 0.3263(3) 0.0636(17) Uani 1 1 d . . . . .
H15 H 0.9033 0.0461 0.3470 0.076 Uiso 1 1 calc R . . . .
C16 C 0.8089(4) -0.0616(3) 0.1536(3) 0.0416(12) Uani 1 1 d . . . . .
H16 H 0.8653 -0.0911 0.1856 0.050 Uiso 1 1 calc R . . . .
C17 C 0.7831(4) -0.1022(3) 0.0819(3) 0.0402(12) Uani 1 1 d . . . . .
C18 C 0.7079(4) -0.0708(3) 0.0243(3) 0.0395(12) Uani 1 1 d . . . . .
C19 C 0.6459(4) 0.0005(3) 0.0284(3) 0.0385(12) Uani 1 1 d . . . . .
H19 H 0.606(4) 0.022(3) -0.013(3) 0.046 Uiso 1 1 d R . . . .
C20 C 0.6157(4) 0.0275(3) 0.0879(3) 0.0406(13) Uani 1 1 d . . . . .
H20 H 0.562(4) 0.061(3) 0.080(3) 0.049 Uiso 1 1 d R . . . .
C21 C 0.6340(4) -0.0128(3) 0.1577(3) 0.0391(12) Uani 1 1 d . . . . .
C22 C 0.7234(4) -0.0561(3) 0.1880(3) 0.0414(12) Uani 1 1 d . . . . .
C23 C 0.7339(5) -0.0954(3) 0.2523(3) 0.0539(15) Uani 1 1 d . . . . .
H23 H 0.7934 -0.1241 0.2727 0.065 Uiso 1 1 calc R . . . .
C24 C 0.6568(6) -0.0918(3) 0.2855(3) 0.0685(18) Uani 1 1 d . . . . .
H24 H 0.6639 -0.1194 0.3276 0.082 Uiso 1 1 calc R . . . .
C25 C 0.5692(5) -0.0481(4) 0.2576(3) 0.0671(17) Uani 1 1 d . . . . .
H25 H 0.5181 -0.0448 0.2810 0.081 Uiso 1 1 calc R . . . .
C26 C 0.5583(4) -0.0085(3) 0.1933(3) 0.0534(14) Uani 1 1 d . . . . .
H26 H 0.4993 0.0213 0.1741 0.064 Uiso 1 1 calc R . . . .
C27 C 0.6928(4) -0.1084(3) -0.0418(3) 0.0543(14) Uani 1 1 d . . . . .
H27 H 0.6442 -0.0881 -0.0811 0.065 Uiso 1 1 calc R . . . .
C28 C 0.7482(5) -0.1747(4) -0.0498(4) 0.0731(19) Uani 1 1 d . . . . .
H28 H 0.7369 -0.1985 -0.0940 0.088 Uiso 1 1 calc R . . . .
C29 C 0.8200(5) -0.2052(4) 0.0077(4) 0.0738(19) Uani 1 1 d . . . . .
H29 H 0.8565 -0.2504 0.0025 0.089 Uiso 1 1 calc R . . . .
C30 C 0.8384(4) -0.1698(3) 0.0726(3) 0.0584(15) Uani 1 1 d . . . . .
H30 H 0.8881 -0.1906 0.1110 0.070 Uiso 1 1 calc R . . . .
C31 C 0.5303(4) 0.2013(3) 0.0061(3) 0.0498(14) Uani 1 1 d . . . . .
H31 H 0.5246 0.2015 0.0523 0.060 Uiso 1 1 calc R . . . .
C32 C 0.4505(4) 0.2323(3) -0.0471(3) 0.0600(16) Uani 1 1 d . . . . .
H32 H 0.3925 0.2531 -0.0367 0.072 Uiso 1 1 calc R . . . .
C33 C 0.4576(5) 0.2319(3) -0.1152(3) 0.0661(18) Uani 1 1 d . . . . .
H33 H 0.4040 0.2515 -0.1519 0.079 Uiso 1 1 calc R . . . .
C34 C 0.5453(5) 0.2022(3) -0.1290(3) 0.0578(15) Uani 1 1 d . . . . .
H34 H 0.5514 0.2024 -0.1751 0.069 Uiso 1 1 calc R . . . .
C35 C 0.6247(4) 0.1717(3) -0.0739(3) 0.0457(13) Uani 1 1 d . . . . .
C36 C 0.7207(5) 0.1385(3) -0.0847(3) 0.0541(15) Uani 1 1 d . . . . .
C37 C 0.7409(6) 0.1341(4) -0.1498(4) 0.091(2) Uani 1 1 d . . . . .
H37 H 0.6922 0.1520 -0.1902 0.110 Uiso 1 1 calc R . . . .
C38 C 0.8327(7) 0.1034(5) -0.1553(5) 0.119(3) Uani 1 1 d . . . . .
H38 H 0.8470 0.1006 -0.1990 0.143 Uiso 1 1 calc R . . . .
C39 C 0.9028(6) 0.0770(5) -0.0949(4) 0.104(3) Uani 1 1 d . . . . .
H39 H 0.9653 0.0556 -0.0972 0.125 Uiso 1 1 calc R . . . .
C40 C 0.8799(5) 0.0825(4) -0.0318(4) 0.075(2) Uani 1 1 d . . . . .
H40 H 0.9286 0.0653 0.0089 0.090 Uiso 1 1 calc R . . . .
C41 C 0.3715(6) 0.4095(5) 0.1061(3) 0.216(6) Uani 1 1 d D U . . .
F1 F 0.4320(7) 0.4552(5) 0.0778(4) 0.314(6) Uani 1 1 d D U . . .
F2 F 0.3085(8) 0.4651(5) 0.1208(5) 0.328(6) Uani 1 1 d D U . . .
F3 F 0.3089(6) 0.3778(4) 0.0466(3) 0.226(4) Uani 1 1 d D U . . .
S2 S 0.42691(14) 0.35029(12) 0.17185(9) 0.0786(5) Uani 1 1 d . . . . .
O1 O 0.3413(4) 0.3146(4) 0.1872(3) 0.137(2) Uani 1 1 d . . . . .
O2 O 0.4877(6) 0.3003(6) 0.1415(4) 0.210(4) Uani 1 1 d . . . . .
O3 O 0.4812(4) 0.4037(4) 0.2257(3) 0.125(2) Uani 1 1 d . . . . .


_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
Rh1 S1 2.2590(12) . ?
Rh1 N1 2.088(4) . ?
Rh1 N2 2.171(4) . ?
Rh1 C4 2.200(5) . ?
Rh1 C5 2.213(5) . ?
Rh1 C19 2.182(5) . ?
Rh1 C20 2.190(5) . ?
S1 C1 1.854(5) . ?
S1 C16 1.865(5) . ?
N1 C31 1.349(6) . ?
N1 C35 1.365(6) . ?
N2 C36 1.361(7) . ?
N2 C40 1.351(7) . ?
C1 H1 0.9800 . ?
C1 C2 1.488(7) . ?
C1 C7 1.503(7) . ?
C2 C3 1.415(7) . ?
C2 C15 1.394(7) . ?
C3 C4 1.472(7) . ?
C3 C12 1.400(7) . ?
C4 H4 0.96(5) . ?
C4 C5 1.429(7) . ?
C5 H5 0.94(5) . ?
C5 C6 1.477(7) . ?
C6 C7 1.405(7) . ?
C6 C11 1.417(7) . ?
C7 C8 1.405(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.366(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.397(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.397(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.368(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.357(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9800 . ?
C16 C17 1.517(7) . ?
C16 C22 1.491(7) . ?
C17 C18 1.400(7) . ?
C17 C30 1.403(7) . ?
C18 C19 1.481(7) . ?
C18 C27 1.407(7) . ?
C19 H19 0.92(5) . ?
C19 C20 1.414(7) . ?
C20 H20 0.90(5) . ?
C20 C21 1.486(7) . ?
C21 C22 1.397(7) . ?
C21 C26 1.389(7) . ?
C22 C23 1.397(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.372(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.398(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.380(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.370(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.366(8) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.381(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.364(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.379(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.396(7) . ?
C35 C36 1.480(7) . ?
C36 C37 1.379(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.375(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.372(10) . ?
C39 H39 0.9300 . ?
C39 C40 1.360(9) . ?
C40 H40 0.9300 . ?
C41 F1 1.3498(10) . ?
C41 F2 1.3501(10) . ?
C41 F3 1.3494(10) . ?
C41 S2 1.640(8) . ?
S2 O1 1.407(5) . ?
S2 O2 1.418(6) . ?
S2 O3 1.429(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 S1 172.13(12) . . ?
N1 Rh1 N2 77.52(16) . . ?
N1 Rh1 C4 94.06(18) . . ?
N1 Rh1 C5 94.88(18) . . ?
N1 Rh1 C19 87.77(16) . . ?
N1 Rh1 C20 90.74(17) . . ?
N2 Rh1 S1 95.04(12) . . ?
N2 Rh1 C4 134.46(18) . . ?
N2 Rh1 C5 97.68(19) . . ?
N2 Rh1 C19 90.25(18) . . ?
N2 Rh1 C20 127.50(18) . . ?
C4 Rh1 S1 93.00(14) . . ?
C4 Rh1 C5 37.80(19) . . ?
C5 Rh1 S1 88.59(14) . . ?
C19 Rh1 S1 89.74(13) . . ?
C19 Rh1 C4 134.6(2) . . ?
C19 Rh1 C5 172.0(2) . . ?
C19 Rh1 C20 37.73(18) . . ?
C20 Rh1 S1 91.85(13) . . ?
C20 Rh1 C4 96.9(2) . . ?
C20 Rh1 C5 134.5(2) . . ?
C1 S1 Rh1 108.44(16) . . ?
C1 S1 C16 107.3(2) . . ?
C16 S1 Rh1 108.52(16) . . ?
C31 N1 Rh1 125.5(3) . . ?
C31 N1 C35 118.3(4) . . ?
C35 N1 Rh1 115.7(3) . . ?
C36 N2 Rh1 113.8(4) . . ?
C40 N2 Rh1 128.3(4) . . ?
C40 N2 C36 117.4(5) . . ?
S1 C1 H1 107.7 . . ?
C2 C1 S1 115.0(3) . . ?
C2 C1 H1 107.7 . . ?
C2 C1 C7 115.7(4) . . ?
C7 C1 S1 102.5(3) . . ?
C7 C1 H1 107.7 . . ?
C3 C2 C1 121.4(5) . . ?
C15 C2 C1 119.6(5) . . ?
C15 C2 C3 119.0(5) . . ?
C2 C3 C4 123.5(5) . . ?
C12 C3 C2 118.5(5) . . ?
C12 C3 C4 117.9(5) . . ?
Rh1 C4 H4 104(3) . . ?
C3 C4 Rh1 117.7(3) . . ?
C3 C4 H4 111(3) . . ?
C5 C4 Rh1 71.6(3) . . ?
C5 C4 C3 126.7(5) . . ?
C5 C4 H4 117(3) . . ?
Rh1 C5 H5 97(3) . . ?
C4 C5 Rh1 70.6(3) . . ?
C4 C5 H5 115(3) . . ?
C4 C5 C6 126.1(5) . . ?
C6 C5 Rh1 117.9(3) . . ?
C6 C5 H5 116(3) . . ?
C7 C6 C5 124.1(5) . . ?
C7 C6 C11 117.6(5) . . ?
C11 C6 C5 118.3(5) . . ?
C6 C7 C1 121.0(5) . . ?
C6 C7 C8 119.7(5) . . ?
C8 C7 C1 119.2(5) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.3(6) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(6) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(6) . . ?
C11 C10 H10 120.0 . . ?
C6 C11 H11 119.4 . . ?
C10 C11 C6 121.3(6) . . ?
C10 C11 H11 119.4 . . ?
C3 C12 H12 119.9 . . ?
C13 C12 C3 120.2(6) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(6) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(6) . . ?
C15 C14 H14 119.8 . . ?
C2 C15 H15 119.2 . . ?
C14 C15 C2 121.5(6) . . ?
C14 C15 H15 119.2 . . ?
S1 C16 H16 107.7 . . ?
C17 C16 S1 102.2(3) . . ?
C17 C16 H16 107.7 . . ?
C22 C16 S1 115.2(3) . . ?
C22 C16 H16 107.7 . . ?
C22 C16 C17 116.0(4) . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 C30 119.8(5) . . ?
C30 C17 C16 119.6(5) . . ?
C17 C18 C19 124.1(4) . . ?
C17 C18 C27 117.4(5) . . ?
C27 C18 C19 118.5(5) . . ?
Rh1 C19 H19 96(3) . . ?
C18 C19 Rh1 116.7(3) . . ?
C18 C19 H19 119(3) . . ?
C20 C19 Rh1 71.5(3) . . ?
C20 C19 C18 127.1(5) . . ?
C20 C19 H19 111(3) . . ?
Rh1 C20 H20 99(3) . . ?
C19 C20 Rh1 70.8(3) . . ?
C19 C20 H20 118(3) . . ?
C19 C20 C21 126.8(5) . . ?
C21 C20 Rh1 120.5(3) . . ?
C21 C20 H20 112(3) . . ?
C22 C21 C20 122.5(5) . . ?
C26 C21 C20 118.6(5) . . ?
C26 C21 C22 118.8(5) . . ?
C21 C22 C16 121.7(4) . . ?
C21 C22 C23 119.6(5) . . ?
C23 C22 C16 118.6(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.1(5) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.8(6) . . ?
C26 C25 H25 120.6 . . ?
C21 C26 C25 121.2(5) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C18 C27 H27 119.1 . . ?
C28 C27 C18 121.8(6) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.7(6) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5(6) . . ?
C30 C29 H29 119.7 . . ?
C17 C30 H30 119.6 . . ?
C29 C30 C17 120.7(6) . . ?
C29 C30 H30 119.6 . . ?
N1 C31 H31 118.6 . . ?
N1 C31 C32 122.8(5) . . ?
C32 C31 H31 118.6 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.2(6) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.3(5) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(5) . . ?
C35 C34 H34 120.0 . . ?
N1 C35 C34 120.4(5) . . ?
N1 C35 C36 116.5(4) . . ?
C34 C35 C36 123.1(5) . . ?
N2 C36 C35 115.1(5) . . ?
N2 C36 C37 121.1(6) . . ?
C37 C36 C35 123.8(6) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(7) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.7 . . ?
C39 C38 C37 118.7(7) . . ?
C39 C38 H38 120.7 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.2(7) . . ?
C40 C39 H39 120.4 . . ?
N2 C40 C39 123.4(6) . . ?
N2 C40 H40 118.3 . . ?
C39 C40 H40 118.3 . . ?
F1 C41 F2 100.2(5) . . ?
F1 C41 S2 118.4(6) . . ?
F2 C41 S2 115.8(6) . . ?
F3 C41 F1 100.2(5) . . ?
F3 C41 F2 100.3(5) . . ?
F3 C41 S2 118.6(6) . . ?
O1 S2 C41 101.8(4) . . ?
O1 S2 O2 116.0(5) . . ?
O1 S2 O3 113.5(3) . . ?
O2 S2 C41 103.0(5) . . ?
O2 S2 O3 116.6(5) . . ?
O3 S2 C41 103.0(3) . . ?

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
Rh1 S1 C1 C2 52.3(4) . . . . ?
Rh1 S1 C1 C7 -74.1(3) . . . . ?
Rh1 S1 C16 C17 71.2(3) . . . . ?
Rh1 S1 C16 C22 -55.4(4) . . . . ?
Rh1 N1 C31 C32 -170.7(4) . . . . ?
Rh1 N1 C35 C34 171.3(4) . . . . ?
Rh1 N1 C35 C36 -8.4(6) . . . . ?
Rh1 N2 C36 C35 8.6(6) . . . . ?
Rh1 N2 C36 C37 -171.1(5) . . . . ?
Rh1 N2 C40 C39 169.9(6) . . . . ?
Rh1 C4 C5 C6 -110.9(5) . . . . ?
Rh1 C5 C6 C7 -54.2(6) . . . . ?
Rh1 C5 C6 C11 125.7(4) . . . . ?
Rh1 C19 C20 C21 -114.3(5) . . . . ?
Rh1 C20 C21 C22 -52.6(6) . . . . ?
Rh1 C20 C21 C26 128.7(4) . . . . ?
S1 C1 C2 C3 -58.4(6) . . . . ?
S1 C1 C2 C15 121.2(5) . . . . ?
S1 C1 C7 C6 61.5(5) . . . . ?
S1 C1 C7 C8 -115.0(5) . . . . ?
S1 C16 C17 C18 -63.8(5) . . . . ?
S1 C16 C17 C30 113.2(4) . . . . ?
S1 C16 C22 C21 55.5(5) . . . . ?
S1 C16 C22 C23 -124.3(4) . . . . ?
N1 C31 C32 C33 0.5(9) . . . . ?
N1 C35 C36 N2 -0.5(7) . . . . ?
N1 C35 C36 C37 179.3(6) . . . . ?
N2 C36 C37 C38 -1.1(11) . . . . ?
C1 S1 C16 C17 -171.8(3) . . . . ?
C1 S1 C16 C22 61.6(4) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C1 C2 C3 C12 179.9(5) . . . . ?
C1 C2 C15 C14 -180.0(5) . . . . ?
C1 C7 C8 C9 176.2(5) . . . . ?
C2 C1 C7 C6 -64.5(6) . . . . ?
C2 C1 C7 C8 119.1(5) . . . . ?
C2 C3 C4 Rh1 52.3(6) . . . . ?
C2 C3 C4 C5 -34.6(7) . . . . ?
C2 C3 C12 C13 -0.1(8) . . . . ?
C3 C2 C15 C14 -0.3(8) . . . . ?
C3 C4 C5 Rh1 111.3(5) . . . . ?
C3 C4 C5 C6 0.3(8) . . . . ?
C3 C12 C13 C14 0.0(9) . . . . ?
C4 C3 C12 C13 179.3(5) . . . . ?
C4 C5 C6 C7 31.3(8) . . . . ?
C4 C5 C6 C11 -148.8(5) . . . . ?
C5 C6 C7 C1 5.2(8) . . . . ?
C5 C6 C7 C8 -178.4(5) . . . . ?
C5 C6 C11 C10 177.7(5) . . . . ?
C6 C7 C8 C9 -0.3(8) . . . . ?
C7 C1 C2 C3 60.9(6) . . . . ?
C7 C1 C2 C15 -119.5(5) . . . . ?
C7 C6 C11 C10 -2.4(8) . . . . ?
C7 C8 C9 C10 -0.6(9) . . . . ?
C8 C9 C10 C11 -0.1(10) . . . . ?
C9 C10 C11 C6 1.6(9) . . . . ?
C11 C6 C7 C1 -174.7(5) . . . . ?
C11 C6 C7 C8 1.8(7) . . . . ?
C12 C3 C4 Rh1 -127.1(4) . . . . ?
C12 C3 C4 C5 146.0(5) . . . . ?
C12 C13 C14 C15 0.0(10) . . . . ?
C13 C14 C15 C2 0.2(10) . . . . ?
C15 C2 C3 C4 -179.1(5) . . . . ?
C15 C2 C3 C12 0.3(7) . . . . ?
C16 S1 C1 C2 -64.7(4) . . . . ?
C16 S1 C1 C7 168.9(3) . . . . ?
C16 C17 C18 C19 -2.5(7) . . . . ?
C16 C17 C18 C27 175.8(5) . . . . ?
C16 C17 C30 C29 -176.8(5) . . . . ?
C16 C22 C23 C24 -179.9(5) . . . . ?
C17 C16 C22 C21 -63.7(6) . . . . ?
C17 C16 C22 C23 116.5(5) . . . . ?
C17 C18 C19 Rh1 56.2(6) . . . . ?
C17 C18 C19 C20 -30.1(8) . . . . ?
C17 C18 C27 C28 1.1(8) . . . . ?
C18 C17 C30 C29 0.2(8) . . . . ?
C18 C19 C20 Rh1 109.9(5) . . . . ?
C18 C19 C20 C21 -4.3(8) . . . . ?
C18 C27 C28 C29 0.1(9) . . . . ?
C19 C18 C27 C28 179.5(5) . . . . ?
C19 C20 C21 C22 35.3(7) . . . . ?
C19 C20 C21 C26 -143.3(5) . . . . ?
C20 C21 C22 C16 2.9(7) . . . . ?
C20 C21 C22 C23 -177.2(4) . . . . ?
C20 C21 C26 C25 177.1(5) . . . . ?
C21 C22 C23 C24 0.2(7) . . . . ?
C22 C16 C17 C18 62.3(6) . . . . ?
C22 C16 C17 C30 -120.7(5) . . . . ?
C22 C21 C26 C25 -1.6(8) . . . . ?
C22 C23 C24 C25 -1.8(9) . . . . ?
C23 C24 C25 C26 1.6(9) . . . . ?
C24 C25 C26 C21 0.1(9) . . . . ?
C26 C21 C22 C16 -178.5(4) . . . . ?
C26 C21 C22 C23 1.4(7) . . . . ?
C27 C18 C19 Rh1 -122.1(4) . . . . ?
C27 C18 C19 C20 151.6(5) . . . . ?
C27 C28 C29 C30 -1.2(10) . . . . ?
C28 C29 C30 C17 1.0(10) . . . . ?
C30 C17 C18 C19 -179.5(5) . . . . ?
C30 C17 C18 C27 -1.2(7) . . . . ?
C31 N1 C35 C34 -1.0(7) . . . . ?
C31 N1 C35 C36 179.3(5) . . . . ?
C31 C32 C33 C34 -1.3(9) . . . . ?
C32 C33 C34 C35 1.1(9) . . . . ?
C33 C34 C35 N1 0.1(8) . . . . ?
C33 C34 C35 C36 179.8(5) . . . . ?
C34 C35 C36 N2 179.9(5) . . . . ?
C34 C35 C36 C37 -0.4(9) . . . . ?
C35 N1 C31 C32 0.7(7) . . . . ?
C35 C36 C37 C38 179.1(7) . . . . ?
C36 N2 C40 C39 -1.8(10) . . . . ?
C36 C37 C38 C39 0.5(14) . . . . ?
C37 C38 C39 C40 -0.5(14) . . . . ?
C38 C39 C40 N2 1.2(13) . . . . ?
C40 N2 C36 C35 -178.5(5) . . . . ?
C40 N2 C36 C37 1.8(9) . . . . ?
F1 C41 S2 O1 179.1(5) . . . . ?
F1 C41 S2 O2 -60.3(6) . . . . ?
F1 C41 S2 O3 61.3(5) . . . . ?
F2 C41 S2 O1 60.1(5) . . . . ?
F2 C41 S2 O2 -179.3(6) . . . . ?
F2 C41 S2 O3 -57.6(5) . . . . ?
F3 C41 S2 O1 -59.2(6) . . . . ?
F3 C41 S2 O2 61.4(7) . . . . ?
F3 C41 S2 O3 -177.0(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
