# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_cmpd4
_database_code_depnum_ccdc_archive 'CCDC 1456575'
_audit_update_record             
;
2016-02-29 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H33 Cl2 Cu I N2 P S2'
_chemical_formula_weight         766.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.26190(10)
_cell_length_b                   17.2697(2)
_cell_length_c                   19.4857(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3116.74(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5766
_cell_measurement_theta_min      4.5190
_cell_measurement_theta_max      73.2300

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    12.249
_shelx_estimated_absorpt_T_min   0.137
_shelx_estimated_absorpt_T_max   0.481
_exptl_absorpt_correction_T_min  0.51973
_exptl_absorpt_correction_T_max  1.00000
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8242
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.420
_diffrn_reflns_theta_max         73.504
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_point_group_measured_fraction_full 0.908
_reflns_number_total             5450
_reflns_number_gt                5109
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.594
_reflns_Friedel_fraction_max     0.737
_reflns_Friedel_fraction_full    0.798

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis PRO (Agilent, 2014)'
_computing_cell_refinement       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
'molecular graphics: ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  
;
WinGX (Farrugia, 2012) and CHEMDRAW Ultra (Cambridge Soft, 2001)
;

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1813 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.008(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5450
_refine_ls_number_parameters     371
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0744
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0735(5) 0.8642(3) 0.6266(2) 0.0192(9) Uani 1 1 d . . . . .
C2 C 1.0076(5) 0.7924(2) 0.6404(2) 0.0187(9) Uani 1 1 d . . . . .
C3 C 0.9872(6) 0.7421(3) 0.5852(3) 0.0290(11) Uani 1 1 d . . . . .
H3 H 0.9433 0.6932 0.5933 0.035 Uiso 1 1 calc R U . . .
C4 C 1.0290(8) 0.7614(3) 0.5185(3) 0.0405(15) Uani 1 1 d . . . . .
H4 H 1.0117 0.7265 0.4817 0.049 Uiso 1 1 calc R U . . .
C5 C 1.0959(9) 0.8318(4) 0.5065(3) 0.0469(18) Uani 1 1 d . . . . .
H5 H 1.1257 0.8452 0.4614 0.056 Uiso 1 1 calc R U . . .
C6 C 1.1192(7) 0.8825(3) 0.5604(3) 0.0344(13) Uani 1 1 d . . . . .
H6 H 1.1667 0.9304 0.5522 0.041 Uiso 1 1 calc R U . . .
C7 C 0.9616(5) 0.7672(2) 0.7112(2) 0.0176(9) Uani 1 1 d . . . . .
H7A H 0.9419 0.7109 0.7106 0.021 Uiso 1 1 calc R U . . .
H7B H 1.0421 0.7765 0.7436 0.021 Uiso 1 1 calc R U . . .
C8 C 0.6903(5) 0.7705(2) 0.7341(2) 0.0164(8) Uani 1 1 d . . . . .
H8 H 0.6863 0.7301 0.7708 0.020 Uiso 1 1 calc R U . . .
C9 C 0.5889(5) 0.8367(2) 0.7539(2) 0.0182(9) Uani 1 1 d . . . . .
H9 H 0.5817 0.8725 0.7137 0.022 Uiso 1 1 calc R U . . .
C10 C 0.4381(5) 0.8058(3) 0.7688(3) 0.0251(10) Uani 1 1 d . . . . .
H10A H 0.3730 0.8488 0.7820 0.030 Uiso 1 1 calc R U . . .
H10B H 0.4415 0.7682 0.8071 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3829(6) 0.7665(3) 0.7037(3) 0.0296(11) Uani 1 1 d . . . . .
H11A H 0.3686 0.8061 0.6676 0.036 Uiso 1 1 calc R U . . .
H11B H 0.2880 0.7424 0.7133 0.036 Uiso 1 1 calc R U . . .
C12 C 0.4870(6) 0.7044(3) 0.6771(3) 0.0266(10) Uani 1 1 d . . . . .
H12A H 0.4504 0.6844 0.6328 0.032 Uiso 1 1 calc R U . . .
H12B H 0.4887 0.6607 0.7100 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6425(5) 0.7343(3) 0.6668(2) 0.0217(9) Uani 1 1 d . . . . .
H13A H 0.7074 0.6911 0.6543 0.026 Uiso 1 1 calc R U . . .
H13B H 0.6451 0.7733 0.6296 0.026 Uiso 1 1 calc R U . . .
C14 C 0.6197(5) 0.9614(2) 0.8205(2) 0.0189(9) Uani 1 1 d . . . . .
H14A H 0.6900 0.9854 0.8524 0.023 Uiso 1 1 calc R U . . .
H14B H 0.5241 0.9624 0.8433 0.023 Uiso 1 1 calc R U . . .
C15 C 0.6114(5) 1.0111(2) 0.7560(2) 0.0194(9) Uani 1 1 d . . . . .
C16 C 0.7232(5) 1.0573(2) 0.7301(3) 0.0191(9) Uani 1 1 d . . . . .
C17 C 0.6996(6) 1.1041(3) 0.6725(3) 0.0256(10) Uani 1 1 d . . . . .
H17 H 0.7755 1.1360 0.6559 0.031 Uiso 1 1 calc R U . . .
C18 C 0.5672(6) 1.1048(3) 0.6395(3) 0.0309(11) Uani 1 1 d . . . . .
H18 H 0.5527 1.1367 0.6004 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4567(6) 1.0589(3) 0.6637(3) 0.0309(11) Uani 1 1 d . . . . .
H19 H 0.3661 1.0584 0.6408 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4780(5) 1.0136(3) 0.7214(3) 0.0266(10) Uani 1 1 d . . . . .
H20 H 0.4001 0.9833 0.7383 0.032 Uiso 1 1 calc R U . . .
C21 C 1.0215(5) 1.0837(2) 0.7073(3) 0.0219(10) Uani 1 1 d . . . . .
H21A H 0.9945 1.1323 0.6836 0.026 Uiso 1 1 calc R U . . .
H21B H 1.1178 1.0917 0.7282 0.026 Uiso 1 1 calc R U . . .
C22 C 1.0325(5) 1.0196(2) 0.6546(3) 0.0229(10) Uani 1 1 d . . . . .
H22A H 1.0929 1.0370 0.6156 0.027 Uiso 1 1 calc R U . . .
H22B H 0.9351 1.0072 0.6367 0.027 Uiso 1 1 calc R U . . .
C23 C 0.8579(5) 0.7820(2) 0.8792(2) 0.0176(9) Uani 1 1 d . . . . .
C24 C 0.7430(6) 0.7403(3) 0.9069(2) 0.0224(10) Uani 1 1 d . . . . .
H24 H 0.6471 0.7508 0.8923 0.027 Uiso 1 1 calc R U . . .
C25 C 0.7687(6) 0.6829(3) 0.9560(3) 0.0284(11) Uani 1 1 d . . . . .
H25 H 0.6904 0.6545 0.9748 0.034 Uiso 1 1 calc R U . . .
C26 C 0.9088(7) 0.6676(3) 0.9772(3) 0.0323(12) Uani 1 1 d . . . . .
H26 H 0.9261 0.6285 1.0106 0.039 Uiso 1 1 calc R U . . .
C27 C 1.0238(6) 0.7090(3) 0.9499(3) 0.0295(11) Uani 1 1 d . . . . .
H27 H 1.1198 0.6979 0.9640 0.035 Uiso 1 1 calc R U . . .
C28 C 0.9973(6) 0.7669(3) 0.9018(2) 0.0224(10) Uani 1 1 d . . . . .
H28 H 1.0755 0.7965 0.8842 0.027 Uiso 1 1 calc R U . . .
N1 N 0.8326(4) 0.80787(19) 0.73630(19) 0.0153(7) Uani 1 1 d . . . . .
N3 N 0.6619(4) 0.87891(19) 0.8099(2) 0.0159(7) Uani 1 1 d . . . . .
P5 P 0.83976(11) 0.85630(6) 0.81194(6) 0.0144(2) Uani 1 1 d . . . . .
S1 S 1.11181(12) 0.93330(6) 0.69287(6) 0.0177(2) Uani 1 1 d . . . . .
S2 S 0.89117(12) 1.06536(6) 0.77542(6) 0.0190(2) Uani 1 1 d . . . . .
Cu1 Cu 1.00023(8) 0.94802(4) 0.80891(4) 0.02124(16) Uani 1 1 d . . . . .
I1 I 1.19904(3) 0.99555(2) 0.88816(2) 0.02818(10) Uani 1 1 d . . . . .
C29 C 0.6561(18) -0.0364(8) 0.4944(8) 0.070(3) Uani 0.726(8) 1 d . U P A 1
H29A H 0.5515 -0.0246 0.4944 0.084 Uiso 0.726(8) 1 calc R U P A 1
H29B H 0.6773 -0.0696 0.4543 0.084 Uiso 0.726(8) 1 calc R U P A 1
Cl1 Cl 0.7568(9) 0.0513(4) 0.4886(4) 0.080(2) Uani 0.726(8) 1 d . U P A 1
Cl2 Cl 0.7017(4) -0.08452(12) 0.56908(14) 0.0584(10) Uani 0.726(8) 1 d . U P A
1
C29A C 0.626(2) -0.0288(13) 0.510(3) 0.068(5) Uani 0.274(8) 1 d D U P A 2
H29C H 0.5519 -0.0470 0.4771 0.081 Uiso 0.274(8) 1 calc R U P A 2
H29D H 0.5791 -0.0227 0.5556 0.081 Uiso 0.274(8) 1 calc R U P A 2
Cl1A Cl 0.6975(17) 0.0596(8) 0.4830(10) 0.054(3) Uani 0.274(8) 1 d D U P A 2
Cl2A Cl 0.7672(15) -0.0962(6) 0.5155(9) 0.116(5) Uani 0.274(8) 1 d D U P A 2


_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
C1 C6 1.394(7) . ?
C1 C2 1.407(6) . ?
C1 S1 1.795(5) . ?
C2 C3 1.395(7) . ?
C2 C7 1.508(6) . ?
C3 C4 1.396(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N1 1.469(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N1 1.468(6) . ?
C8 C13 1.519(6) . ?
C8 C9 1.530(6) . ?
C8 H8 1.0000 . ?
C9 N3 1.477(6) . ?
C9 C10 1.523(6) . ?
C9 H9 1.0000 . ?
C10 C11 1.527(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.532(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.543(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N3 1.491(5) . ?
C14 C15 1.525(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.401(6) . ?
C15 C20 1.408(7) . ?
C16 C17 1.400(7) . ?
C16 S2 1.795(5) . ?
C17 C18 1.384(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.514(6) . ?
C21 S2 1.822(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 S1 1.821(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.388(7) . ?
C23 C24 1.393(7) . ?
C23 P5 1.842(4) . ?
C24 C25 1.398(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(7) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
N1 P5 1.696(4) . ?
N3 P5 1.694(4) . ?
P5 Cu1 2.1729(12) . ?
S1 Cu1 2.4990(13) . ?
S2 Cu1 2.3563(12) . ?
Cu1 I1 2.5396(7) . ?
C29 Cl2 1.728(14) . ?
C29 Cl1 1.782(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29A Cl1A 1.748(13) . ?
C29A Cl2A 1.756(13) . ?
C29A H29C 0.9900 . ?
C29A H29D 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
C6 C1 C2 120.6(4) . . ?
C6 C1 S1 117.0(4) . . ?
C2 C1 S1 122.3(3) . . ?
C3 C2 C1 117.3(4) . . ?
C3 C2 C7 119.2(4) . . ?
C1 C2 C7 123.5(4) . . ?
C2 C3 C4 122.2(5) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
N1 C7 C2 113.4(4) . . ?
N1 C7 H7A 108.9 . . ?
C2 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
C2 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N1 C8 C13 117.9(4) . . ?
N1 C8 C9 102.4(3) . . ?
C13 C8 C9 110.2(4) . . ?
N1 C8 H8 108.6 . . ?
C13 C8 H8 108.6 . . ?
C9 C8 H8 108.6 . . ?
N3 C9 C10 116.9(4) . . ?
N3 C9 C8 105.9(4) . . ?
C10 C9 C8 110.4(4) . . ?
N3 C9 H9 107.8 . . ?
C10 C9 H9 107.8 . . ?
C8 C9 H9 107.8 . . ?
C9 C10 C11 107.7(4) . . ?
C9 C10 H10A 110.2 . . ?
C11 C10 H10A 110.2 . . ?
C9 C10 H10B 110.2 . . ?
C11 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C10 C11 C12 112.4(4) . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 113.4(4) . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C8 C13 C12 107.3(4) . . ?
C8 C13 H13A 110.2 . . ?
C12 C13 H13A 110.2 . . ?
C8 C13 H13B 110.2 . . ?
C12 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
N3 C14 C15 115.9(4) . . ?
N3 C14 H14A 108.3 . . ?
C15 C14 H14A 108.3 . . ?
N3 C14 H14B 108.3 . . ?
C15 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C16 C15 C20 117.3(4) . . ?
C16 C15 C14 125.5(4) . . ?
C20 C15 C14 117.1(4) . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 S2 119.0(4) . . ?
C15 C16 S2 120.5(4) . . ?
C18 C17 C16 121.0(5) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 119.7(5) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.7(5) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C15 122.1(5) . . ?
C19 C20 H20 118.9 . . ?
C15 C20 H20 118.9 . . ?
C22 C21 S2 114.3(3) . . ?
C22 C21 H21A 108.7 . . ?
S2 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
S2 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 S1 110.3(3) . . ?
C21 C22 H22A 109.6 . . ?
S1 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
S1 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C28 C23 C24 119.4(4) . . ?
C28 C23 P5 116.1(4) . . ?
C24 C23 P5 124.4(4) . . ?
C23 C24 C25 120.0(5) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.9(5) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.3(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 119.5(5) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C23 C28 C27 120.8(5) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C8 N1 C7 120.7(3) . . ?
C8 N1 P5 106.1(3) . . ?
C7 N1 P5 119.5(3) . . ?
C9 N3 C14 117.0(4) . . ?
C9 N3 P5 110.4(3) . . ?
C14 N3 P5 118.2(3) . . ?
N3 P5 N1 93.20(19) . . ?
N3 P5 C23 105.4(2) . . ?
N1 P5 C23 106.17(18) . . ?
N3 P5 Cu1 119.78(12) . . ?
N1 P5 Cu1 111.25(14) . . ?
C23 P5 Cu1 117.69(15) . . ?
C1 S1 C22 99.8(2) . . ?
C1 S1 Cu1 129.58(15) . . ?
C22 S1 Cu1 96.93(16) . . ?
C16 S2 C21 103.2(2) . . ?
C16 S2 Cu1 116.16(14) . . ?
C21 S2 Cu1 93.87(15) . . ?
P5 Cu1 S2 109.95(5) . . ?
P5 Cu1 S1 103.49(4) . . ?
S2 Cu1 S1 90.81(4) . . ?
P5 Cu1 I1 135.65(4) . . ?
S2 Cu1 I1 101.61(4) . . ?
S1 Cu1 I1 106.45(4) . . ?
Cl2 C29 Cl1 109.6(9) . . ?
Cl2 C29 H29A 109.8 . . ?
Cl1 C29 H29A 109.8 . . ?
Cl2 C29 H29B 109.8 . . ?
Cl1 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
Cl1A C29A Cl2A 108.2(10) . . ?
Cl1A C29A H29C 110.1 . . ?
Cl2A C29A H29C 110.1 . . ?
Cl1A C29A H29D 110.1 . . ?
Cl2A C29A H29D 110.1 . . ?
H29C C29A H29D 108.4 . . ?

_refine_diff_density_max         0.859
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.092

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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 1456576'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H62 N4 S4, 2(P F6)'
_chemical_formula_sum            'C50 H62 F12 N4 P2 S4'
_chemical_formula_weight         1137.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.0461(4)
_cell_length_b                   11.1268(4)
_cell_length_c                   12.0608(4)
_cell_angle_alpha                87.564(2)
_cell_angle_beta                 82.717(2)
_cell_angle_gamma                73.014(2)
_cell_volume                     1278.93(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7379
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.691

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.333
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_process_details   Denzo/Scalepack

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'CCD scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9737
_diffrn_reflns_av_unetI/netI     0.1238
_diffrn_reflns_av_R_equivalents  0.0115
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.420
_diffrn_reflns_theta_max         28.691
_diffrn_reflns_theta_full        12.500
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.732
_diffrn_reflns_point_group_measured_fraction_full 0.923
_reflns_number_total             9655
_reflns_number_gt                5820
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.526
_reflns_Friedel_fraction_max     0.505
_reflns_Friedel_fraction_full    0.889

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT,Nonius BV, 1997-2001'
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_reduction        DENZO/SCALEPACK
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  SHELXL-97
_computing_molecular_graphics    
'molecular graphics: ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  
;
WinGX (Farrugia, 2012) and CHEMDRAW Ultra (Cambridge Soft, 2001)
;

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1368P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.078(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1941 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.12(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9655
_refine_ls_number_parameters     656
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0905
_refine_ls_wR_factor_ref         0.2723
_refine_ls_wR_factor_gt          0.2522
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2149(13) 0.7140(10) 1.9024(10) 0.040(3) Uani 1 1 d . . . . .
H1A H -0.2428 0.6434 1.8750 0.048 Uiso 1 1 calc R U . . .
H1B H -0.1559 0.6812 1.9630 0.048 Uiso 1 1 calc R U . . .
C2 C -0.1264(13) 0.7622(10) 1.8056(10) 0.038(3) Uani 1 1 d . . . . .
C3 C 0.0182(13) 0.7300(10) 1.7992(10) 0.034(3) Uani 1 1 d . . . . .
C4 C 0.0945(13) 0.7758(10) 1.7105(10) 0.038(3) Uani 1 1 d . . . . .
H4 H 0.1939 0.7519 1.7047 0.046 Uiso 1 1 calc R U . . .
C5 C 0.0270(14) 0.8540(11) 1.6331(10) 0.041(3) Uani 1 1 d . . . . .
H5 H 0.0801 0.8859 1.5745 0.049 Uiso 1 1 calc R U . . .
C6 C -0.1155(14) 0.8881(11) 1.6374(11) 0.042(3) Uani 1 1 d . . . . .
H6 H -0.1609 0.9428 1.5822 0.051 Uiso 1 1 calc R U . . .
C7 C -0.1931(14) 0.8426(11) 1.7222(11) 0.042(3) Uani 1 1 d . . . . .
H7 H -0.2922 0.8655 1.7249 0.050 Uiso 1 1 calc R U . . .
C8 C 0.0991(15) 0.4787(10) 1.8769(10) 0.043(3) Uani 1 1 d . . . . .
H8A H 0.0848 0.4359 1.9491 0.052 Uiso 1 1 calc R U . . .
H8B H 0.0161 0.4877 1.8374 0.052 Uiso 1 1 calc R U . . .
C9 C 0.2312(13) 0.3965(10) 1.8058(10) 0.039(3) Uani 1 1 d . . . . .
H9A H 0.2324 0.3071 1.8109 0.047 Uiso 1 1 calc R U . . .
H9B H 0.3169 0.4041 1.8337 0.047 Uiso 1 1 calc R U . . .
C10 C 0.3839(13) 0.3569(10) 1.5951(10) 0.038(3) Uani 1 1 d . . . . .
C11 C 0.4222(14) 0.3865(11) 1.4809(11) 0.045(3) Uani 1 1 d . . . . .
C12 C 0.5460(15) 0.3124(12) 1.4274(11) 0.051(4) Uani 1 1 d . . . . .
H12 H 0.5714 0.3312 1.3515 0.061 Uiso 1 1 calc R U . . .
C13 C 0.6372(16) 0.2104(13) 1.4777(13) 0.058(4) Uani 1 1 d . . . . .
H13 H 0.7214 0.1605 1.4376 0.070 Uiso 1 1 calc R U . . .
C14 C 0.5977(16) 0.1858(12) 1.5910(13) 0.055(4) Uani 1 1 d . . . . .
H14 H 0.6577 0.1185 1.6283 0.066 Uiso 1 1 calc R U . . .
C15 C 0.4745(14) 0.2565(11) 1.6488(12) 0.048(3) Uani 1 1 d . . . . .
H15 H 0.4505 0.2377 1.7249 0.058 Uiso 1 1 calc R U . . .
C16 C 0.3341(13) 0.4986(11) 1.4244(11) 0.040(3) Uani 1 1 d . . . . .
H16A H 0.3145 0.5728 1.4730 0.048 Uiso 1 1 calc R U . . .
H16B H 0.3880 0.5151 1.3538 0.048 Uiso 1 1 calc R U . . .
C17 C 0.0814(13) 0.5629(9) 1.4382(9) 0.032(3) Uani 1 1 d . . . . .
H17 H 0.0838 0.6304 1.4828 0.039 Uiso 1 1 calc R U . . .
C18 C -0.0464(13) 0.4448(10) 1.3486(9) 0.044(3) Uani 1 1 d . . . . .
C19 C -0.0048(14) 0.3224(9) 1.4196(9) 0.051(3) Uani 1 1 d . . . . .
H19A H -0.0439 0.2582 1.3933 0.061 Uiso 1 1 calc R U . . .
H19B H -0.0405 0.3398 1.4993 0.061 Uiso 1 1 calc R U . . .
C20 C 0.1590(15) 0.2757(11) 1.4036(11) 0.054(3) Uani 1 1 d . . . . .
H20A H 0.1971 0.2708 1.4760 0.065 Uiso 1 1 calc R U . . .
H20B H 0.1938 0.1923 1.3675 0.065 Uiso 1 1 calc R U . . .
C21 C 0.1979(13) 0.3773(9) 1.3274(8) 0.042(3) Uani 1 1 d . . . . .
H21 H 0.2904 0.3426 1.2812 0.051 Uiso 1 1 calc R U . . .
C22 C 0.0806(12) 0.4240(9) 1.2542(8) 0.041(2) Uani 1 1 d . . . . .
C23 C -0.1864(17) 0.4737(15) 1.3121(14) 0.066(4) Uani 1 1 d . . . . .
H23A H -0.2570 0.4849 1.3778 0.099 Uiso 1 1 calc R U . . .
H23B H -0.1912 0.4044 1.2669 0.099 Uiso 1 1 calc R U . . .
H23C H -0.2043 0.5512 1.2675 0.099 Uiso 1 1 calc R U . . .
C24 C 0.0857(16) 0.5450(11) 1.1906(10) 0.057(4) Uani 1 1 d . . . . .
H24A H 0.1754 0.5303 1.1428 0.086 Uiso 1 1 calc R U . . .
H24B H 0.0763 0.6118 1.2440 0.086 Uiso 1 1 calc R U . . .
H24C H 0.0087 0.5704 1.1441 0.086 Uiso 1 1 calc R U . . .
C25 C 0.0868(15) 0.3183(11) 1.1737(10) 0.053(3) Uani 1 1 d . . . . .
H25A H 0.0015 0.3406 1.1365 0.079 Uiso 1 1 calc R U . . .
H25B H 0.0941 0.2398 1.2158 0.079 Uiso 1 1 calc R U . . .
H25C H 0.1688 0.3072 1.1174 0.079 Uiso 1 1 calc R U . . .
C26 C -0.1689(13) 0.6524(10) 1.4601(10) 0.041(3) Uani 1 1 d . . . . .
H26A H -0.2234 0.6837 1.3966 0.050 Uiso 1 1 calc R U . . .
H26B H -0.1425 0.7236 1.4881 0.050 Uiso 1 1 calc R U . . .
C27 C -0.2591(13) 0.6101(11) 1.5497(9) 0.038(3) Uani 1 1 d . . . . .
C28 C -0.4051(14) 0.6473(10) 1.5550(10) 0.040(3) Uani 1 1 d . . . . .
C29 C -0.4839(14) 0.5994(11) 1.6421(10) 0.041(3) Uani 1 1 d . . . . .
H29 H -0.5829 0.6212 1.6438 0.049 Uiso 1 1 calc R U . . .
C30 C -0.4212(14) 0.5223(10) 1.7241(10) 0.040(3) Uani 1 1 d . . . . .
H30 H -0.4763 0.4911 1.7816 0.048 Uiso 1 1 calc R U . . .
C31 C -0.2765(15) 0.4900(10) 1.7225(10) 0.042(3) Uani 1 1 d . . . . .
H31 H -0.2328 0.4389 1.7804 0.051 Uiso 1 1 calc R U . . .
C32 C -0.1955(14) 0.5325(11) 1.6359(10) 0.041(3) Uani 1 1 d . . . . .
H32 H -0.0965 0.5093 1.6348 0.049 Uiso 1 1 calc R U . . .
C33 C -0.4870(14) 0.8948(10) 1.4787(10) 0.042(3) Uani 1 1 d . . . . .
H33A H -0.4015 0.8870 1.5146 0.050 Uiso 1 1 calc R U . . .
H33B H -0.4773 0.9383 1.4061 0.050 Uiso 1 1 calc R U . . .
C34 C -0.6143(13) 0.9769(11) 1.5531(10) 0.042(3) Uani 1 1 d . . . . .
H34A H -0.7020 0.9727 1.5263 0.050 Uiso 1 1 calc R U . . .
H34B H -0.6127 1.0655 1.5490 0.050 Uiso 1 1 calc R U . . .
C35 C -0.7647(13) 1.0176(10) 1.7723(10) 0.038(3) Uani 1 1 d . . . . .
C36 C -0.8029(14) 0.9841(10) 1.8819(10) 0.038(3) Uani 1 1 d . . . . .
C37 C -0.9238(13) 1.0567(11) 1.9418(12) 0.044(3) Uani 1 1 d . . . . .
H37 H -0.9462 1.0362 2.0178 0.052 Uiso 1 1 calc R U . . .
C38 C -1.0130(14) 1.1583(12) 1.8938(12) 0.050(4) Uani 1 1 d . . . . .
H38 H -1.0982 1.2049 1.9350 0.060 Uiso 1 1 calc R U . . .
C39 C -0.9774(16) 1.1910(12) 1.7866(13) 0.054(4) Uani 1 1 d . . . . .
H39 H -1.0373 1.2622 1.7537 0.065 Uiso 1 1 calc R U . . .
C40 C -0.8522(15) 1.1204(10) 1.7233(11) 0.044(3) Uani 1 1 d . . . . .
H40 H -0.8286 1.1434 1.6482 0.052 Uiso 1 1 calc R U . . .
C41 C -0.7186(14) 0.8653(11) 1.9365(10) 0.041(3) Uani 1 1 d . . . . .
H41A H -0.7763 0.8467 2.0042 0.050 Uiso 1 1 calc R U . . .
H41B H -0.6999 0.7944 1.8842 0.050 Uiso 1 1 calc R U . . .
C42 C -0.4614(13) 0.8033(9) 1.9222(10) 0.036(3) Uani 1 1 d . . . . .
H42 H -0.4589 0.7447 1.8663 0.044 Uiso 1 1 calc R U . . .
C43 C -0.5858(12) 0.9455(10) 2.0707(9) 0.042(2) Uani 1 1 d . . . . .
H43 H -0.6790 1.0082 2.0915 0.051 Uiso 1 1 calc R U . . .
C44 C -0.5391(14) 0.8547(11) 2.1680(9) 0.046(3) Uani 1 1 d . . . . .
H44A H -0.5783 0.8962 2.2408 0.055 Uiso 1 1 calc R U . . .
H44B H -0.5711 0.7789 2.1643 0.055 Uiso 1 1 calc R U . . .
C45 C -0.3780(12) 0.8191(9) 2.1538(9) 0.043(2) Uani 1 1 d . . . . .
H45A H -0.3363 0.7272 2.1450 0.052 Uiso 1 1 calc R U . . .
H45B H -0.3436 0.8470 2.2187 0.052 Uiso 1 1 calc R U . . .
C46 C -0.3432(12) 0.8898(10) 2.0465(9) 0.044(3) Uani 1 1 d . . . . .
C47 C -0.4700(12) 1.0069(8) 2.0458(8) 0.041(2) Uani 1 1 d . . . . .
C48 C -0.2028(14) 0.9194(11) 2.0449(12) 0.048(3) Uani 1 1 d . . . . .
H48A H -0.1285 0.8414 2.0549 0.071 Uiso 1 1 calc R U . . .
H48B H -0.2097 0.9774 2.1056 0.071 Uiso 1 1 calc R U . . .
H48C H -0.1809 0.9582 1.9731 0.071 Uiso 1 1 calc R U . . .
C49 C -0.4788(15) 1.0955(11) 2.1440(11) 0.057(3) Uani 1 1 d . . . . .
H49A H -0.5682 1.1620 2.1490 0.086 Uiso 1 1 calc R U . . .
H49B H -0.4013 1.1332 2.1310 0.086 Uiso 1 1 calc R U . . .
H49C H -0.4723 1.0473 2.2140 0.086 Uiso 1 1 calc R U . . .
C50 C -0.4794(15) 1.0867(10) 1.9390(10) 0.051(3) Uani 1 1 d . . . . .
H50A H -0.4848 1.0359 1.8762 0.077 Uiso 1 1 calc R U . . .
H50B H -0.3960 1.1163 1.9237 0.077 Uiso 1 1 calc R U . . .
H50C H -0.5634 1.1591 1.9487 0.077 Uiso 1 1 calc R U . . .
N1 N -0.5843(11) 0.8716(8) 1.9684(8) 0.037(2) Uani 1 1 d . . . . .
N2 N -0.3427(10) 0.8116(8) 1.9490(8) 0.031(2) Uani 1 1 d . . . . .
N3 N 0.2002(10) 0.4839(8) 1.3992(8) 0.034(2) Uani 1 1 d . . . . .
N4 N -0.0410(11) 0.5546(9) 1.4196(8) 0.040(2) Uani 1 1 d . . . . .
F1 F -0.3352(9) 0.3317(7) 2.1283(7) 0.062(2) Uani 1 1 d . . . . .
F2 F -0.5597(10) 0.4037(7) 2.0937(9) 0.084(3) Uani 1 1 d . . . . .
F3 F -0.4611(12) 0.5304(7) 2.1732(7) 0.082(3) Uani 1 1 d . . . . .
F4 F -0.5139(12) 0.5628(7) 1.9946(8) 0.080(3) Uani 1 1 d . . . . .
F5 F -0.2907(12) 0.4935(9) 2.0285(9) 0.090(3) Uani 1 1 d . . . . .
F6 F -0.3872(11) 0.3643(6) 1.9526(7) 0.072(3) Uani 1 1 d . . . . .
F7 F 0.0786(12) 0.8685(7) 1.1888(7) 0.078(3) Uani 1 1 d . . . . .
F8 F 0.1539(9) 1.0013(7) 1.2776(9) 0.072(3) Uani 1 1 d . . . . .
F9 F 0.1173(11) 0.8236(7) 1.3633(7) 0.078(3) Uani 1 1 d . . . . .
F10 F -0.0226(10) 1.0179(7) 1.4129(6) 0.070(3) Uani 1 1 d . . . . .
F11 F -0.1053(11) 0.8863(10) 1.3212(10) 0.092(3) Uani 1 1 d . . . . .
F12 F -0.0668(10) 1.0591(7) 1.2361(8) 0.068(2) Uani 1 1 d . . . . .
P1 P -0.4257(4) 0.4474(3) 2.0629(3) 0.0499(9) Uani 1 1 d . . . . .
P2 P 0.0263(4) 0.9414(3) 1.3001(3) 0.0449(8) Uani 1 1 d . . . . .
S1 S 0.1136(3) 0.6358(2) 1.9035(2) 0.0427(8) Uani 1 1 d . . . . .
S2 S 0.2260(3) 0.4497(3) 1.6643(2) 0.0418(8) Uani 1 1 d . . . . .
S3 S -0.4967(3) 0.7401(3) 1.4530(3) 0.0433(8) Uani 1 1 d . . . . .
S4 S -0.6093(3) 0.9214(3) 1.6963(2) 0.0400(7) 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
C1 N2 1.483(14) . ?
C1 C2 1.550(15) . ?
C2 C3 1.384(17) . ?
C2 C7 1.416(17) . ?
C3 C4 1.402(15) . ?
C3 S1 1.791(12) . ?
C4 C5 1.355(17) . ?
C5 C6 1.364(18) . ?
C6 C7 1.376(17) . ?
C8 C9 1.549(16) . ?
C8 S1 1.841(12) . ?
C9 S2 1.785(11) . ?
C10 C15 1.410(18) . ?
C10 C11 1.434(18) . ?
C10 S2 1.749(12) . ?
C11 C12 1.373(17) . ?
C11 C16 1.496(18) . ?
C12 C13 1.40(2) . ?
C13 C14 1.41(2) . ?
C14 C15 1.377(18) . ?
C16 N3 1.471(17) . ?
C17 N3 1.304(14) . ?
C17 N4 1.307(16) . ?
C18 C23 1.47(2) . ?
C18 N4 1.539(15) . ?
C18 C19 1.556(15) . ?
C18 C22 1.568(15) . ?
C19 C20 1.563(18) . ?
C20 C21 1.534(15) . ?
C21 N3 1.504(14) . ?
C21 C22 1.519(16) . ?
C22 C24 1.532(14) . ?
C22 C25 1.539(16) . ?
C26 N4 1.464(15) . ?
C26 C27 1.472(16) . ?
C27 C28 1.396(18) . ?
C27 C32 1.416(18) . ?
C28 C29 1.415(16) . ?
C28 S3 1.747(14) . ?
C29 C30 1.371(18) . ?
C30 C31 1.389(19) . ?
C31 C32 1.395(16) . ?
C33 C34 1.540(16) . ?
C33 S3 1.794(12) . ?
C34 S4 1.811(12) . ?
C35 C40 1.385(18) . ?
C35 C36 1.396(17) . ?
C35 S4 1.780(12) . ?
C36 C37 1.380(16) . ?
C36 C41 1.520(17) . ?
C37 C38 1.379(19) . ?
C38 C39 1.360(19) . ?
C39 C40 1.419(18) . ?
C41 N1 1.471(17) . ?
C42 N2 1.304(16) . ?
C42 N1 1.314(14) . ?
C43 C47 1.506(16) . ?
C43 N1 1.508(14) . ?
C43 C44 1.542(15) . ?
C44 C45 1.538(16) . ?
C45 C46 1.541(15) . ?
C46 N2 1.491(15) . ?
C46 C47 1.534(15) . ?
C46 C48 1.537(17) . ?
C47 C50 1.531(14) . ?
C47 C49 1.551(15) . ?
F1 P1 1.587(9) . ?
F2 P1 1.558(10) . ?
F3 P1 1.594(9) . ?
F4 P1 1.594(10) . ?
F5 P1 1.587(10) . ?
F6 P1 1.593(9) . ?
F7 P2 1.549(9) . ?
F8 P2 1.600(9) . ?
F9 P2 1.589(9) . ?
F10 P2 1.582(9) . ?
F11 P2 1.601(10) . ?
F12 P2 1.602(9) . ?

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
N2 C1 C2 113.7(9) . . ?
C3 C2 C7 118.4(10) . . ?
C3 C2 C1 121.3(11) . . ?
C7 C2 C1 120.2(11) . . ?
C2 C3 C4 119.6(11) . . ?
C2 C3 S1 122.5(8) . . ?
C4 C3 S1 117.8(9) . . ?
C5 C4 C3 120.3(11) . . ?
C4 C5 C6 121.4(11) . . ?
C5 C6 C7 119.6(11) . . ?
C6 C7 C2 120.6(11) . . ?
C9 C8 S1 112.3(8) . . ?
C8 C9 S2 108.1(8) . . ?
C15 C10 C11 119.7(11) . . ?
C15 C10 S2 122.1(9) . . ?
C11 C10 S2 118.2(9) . . ?
C12 C11 C10 117.6(12) . . ?
C12 C11 C16 121.3(11) . . ?
C10 C11 C16 120.9(11) . . ?
C11 C12 C13 124.1(12) . . ?
C12 C13 C14 116.7(12) . . ?
C15 C14 C13 121.8(14) . . ?
C14 C15 C10 120.1(13) . . ?
N3 C16 C11 113.7(9) . . ?
N3 C17 N4 123.8(11) . . ?
C23 C18 N4 108.7(10) . . ?
C23 C18 C19 114.4(11) . . ?
N4 C18 C19 107.9(9) . . ?
C23 C18 C22 116.7(11) . . ?
N4 C18 C22 106.2(9) . . ?
C19 C18 C22 102.5(9) . . ?
C18 C19 C20 106.1(9) . . ?
C21 C20 C19 102.7(9) . . ?
N3 C21 C22 108.8(8) . . ?
N3 C21 C20 108.5(9) . . ?
C22 C21 C20 105.9(10) . . ?
C21 C22 C24 112.8(10) . . ?
C21 C22 C25 108.7(9) . . ?
C24 C22 C25 111.3(9) . . ?
C21 C22 C18 98.1(8) . . ?
C24 C22 C18 113.0(8) . . ?
C25 C22 C18 112.3(9) . . ?
N4 C26 C27 114.0(9) . . ?
C28 C27 C32 118.8(10) . . ?
C28 C27 C26 122.5(11) . . ?
C32 C27 C26 118.7(11) . . ?
C27 C28 C29 119.0(12) . . ?
C27 C28 S3 123.5(8) . . ?
C29 C28 S3 117.3(11) . . ?
C30 C29 C28 121.7(13) . . ?
C29 C30 C31 119.6(10) . . ?
C30 C31 C32 120.0(11) . . ?
C31 C32 C27 120.7(12) . . ?
C34 C33 S3 114.5(8) . . ?
C33 C34 S4 109.6(8) . . ?
C40 C35 C36 119.4(11) . . ?
C40 C35 S4 121.6(9) . . ?
C36 C35 S4 118.9(9) . . ?
C37 C36 C35 119.8(12) . . ?
C37 C36 C41 118.3(11) . . ?
C35 C36 C41 121.8(10) . . ?
C38 C37 C36 121.5(12) . . ?
C39 C38 C37 119.1(11) . . ?
C38 C39 C40 121.0(13) . . ?
C35 C40 C39 119.2(12) . . ?
N1 C41 C36 114.7(10) . . ?
N2 C42 N1 123.4(12) . . ?
C47 C43 N1 106.8(8) . . ?
C47 C43 C44 103.6(9) . . ?
N1 C43 C44 109.8(8) . . ?
C45 C44 C43 105.8(8) . . ?
C44 C45 C46 103.4(9) . . ?
N2 C46 C47 107.3(9) . . ?
N2 C46 C48 111.5(9) . . ?
C47 C46 C48 113.8(9) . . ?
N2 C46 C45 107.9(8) . . ?
C47 C46 C45 103.9(8) . . ?
C48 C46 C45 111.9(10) . . ?
C43 C47 C50 113.9(10) . . ?
C43 C47 C46 99.2(8) . . ?
C50 C47 C46 116.8(10) . . ?
C43 C47 C49 108.3(9) . . ?
C50 C47 C49 107.2(9) . . ?
C46 C47 C49 111.2(10) . . ?
C42 N1 C41 123.8(11) . . ?
C42 N1 C43 116.9(11) . . ?
C41 N1 C43 118.7(9) . . ?
C42 N2 C1 116.3(10) . . ?
C42 N2 C46 119.4(9) . . ?
C1 N2 C46 121.9(10) . . ?
C17 N3 C16 120.8(10) . . ?
C17 N3 C21 118.7(10) . . ?
C16 N3 C21 120.5(9) . . ?
C17 N4 C26 120.2(10) . . ?
C17 N4 C18 118.6(10) . . ?
C26 N4 C18 121.2(10) . . ?
F2 P1 F1 91.3(5) . . ?
F2 P1 F5 178.4(7) . . ?
F1 P1 F5 90.0(6) . . ?
F2 P1 F6 89.9(6) . . ?
F1 P1 F6 89.3(5) . . ?
F5 P1 F6 89.3(5) . . ?
F2 P1 F4 89.6(6) . . ?
F1 P1 F4 178.6(6) . . ?
F5 P1 F4 89.1(6) . . ?
F6 P1 F4 89.6(5) . . ?
F2 P1 F3 91.1(6) . . ?
F1 P1 F3 90.2(5) . . ?
F5 P1 F3 89.7(6) . . ?
F6 P1 F3 178.9(7) . . ?
F4 P1 F3 90.9(5) . . ?
F7 P2 F10 177.9(6) . . ?
F7 P2 F9 89.0(5) . . ?
F10 P2 F9 91.2(5) . . ?
F7 P2 F8 89.3(5) . . ?
F10 P2 F8 88.7(5) . . ?
F9 P2 F8 92.1(6) . . ?
F7 P2 F11 91.2(6) . . ?
F10 P2 F11 90.9(6) . . ?
F9 P2 F11 90.1(6) . . ?
F8 P2 F11 177.8(6) . . ?
F7 P2 F12 90.8(5) . . ?
F10 P2 F12 89.1(5) . . ?
F9 P2 F12 179.2(6) . . ?
F8 P2 F12 88.6(5) . . ?
F11 P2 F12 89.2(6) . . ?
C3 S1 C8 102.3(6) . . ?
C10 S2 C9 103.6(6) . . ?
C28 S3 C33 103.7(6) . . ?
C35 S4 C34 105.5(6) . . ?

_refine_diff_density_max         0.679
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.113

_shelxl_version_number           2013-4

