# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'J Woollins'
_publ_contact_author_email       JDW3@ST-ANDREWS.AC.UK

_publ_section_title              
;
Controlling Cu...Cu distances using halides:
(8-phenylthionaphth-1-yl)diphenylphosphine copper halide dimers
;
loop_
_publ_author_name
'J Woollins'
'Amy L. Fuller'
'Fergus R. Knight'
'Alexandra Slawin'

# Attachment '1.cif'

data___FKDW99Cu-3
_database_code_depnum_ccdc_archive 'CCDC 737036'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C56 H42 Cl2 Cu2 P2 S2 '
_chemical_formula_moiety         'C56 H42 Cl2 Cu2 P2 S2 '
_chemical_formula_weight         1039.01
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z

#------------------------------------------------------------------------------

_cell_length_a                   10.1201(12)
_cell_length_b                   10.3276(13)
_cell_length_c                   11.6100(16)
_cell_angle_alpha                77.472(9)
_cell_angle_beta                 81.445(10)
_cell_angle_gamma                75.144(10)
_cell_volume                     1139.4(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4010
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      26.4
_cell_measurement_temperature    125.1

#------------------------------------------------------------------------------

_exptl_crystal_description       chunk
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532.00
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_T_max  0.928

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.63
_diffrn_reflns_number            14126
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_theta_max         26.38
_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        26.38
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^.
R-factor (gt) are based on F. The threshold expression of
F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).
;
_reflns_number_total             4557
_reflns_number_gt                3967
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0991
_refine_ls_wR_factor_ref         0.2734
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         4557
_refine_ls_number_parameters     290
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^)+(0.1171P)^2^+5.9292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/su_max          0.0230
_refine_diff_density_max         1.85
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu(1) Cu 0.41126(10) 0.44744(11) 0.10550(8) 0.0443(3) Uani 1.00 1 d . . .
Cl(1) Cl 0.38788(15) 0.46780(16) -0.09822(13) 0.0263(3) Uani 1.00 1 d . . .
S(1) S 0.44131(19) 0.20403(19) 0.20011(17) 0.0390(4) Uani 1.00 1 d . . .
P(1) P 0.24847(19) 0.47021(18) 0.25311(17) 0.0343(4) Uani 1.00 1 d . . .
C(1) C 0.3216(7) 0.4065(7) 0.3956(6) 0.0364(15) Uani 1.00 1 d . . .
C(2) C 0.2716(8) 0.4833(8) 0.4843(7) 0.0436(18) Uani 1.00 1 d . . .
C(3) C 0.3268(8) 0.4566(8) 0.5913(7) 0.0422(17) Uani 1.00 1 d . . .
C(4) C 0.4343(8) 0.3501(9) 0.6141(7) 0.0485(19) Uani 1.00 1 d . . .
C(5) C 0.4913(7) 0.2634(7) 0.5311(6) 0.0368(16) Uani 1.00 1 d . . .
C(6) C 0.6026(8) 0.1518(8) 0.5614(7) 0.0458(19) Uani 1.00 1 d . . .
C(7) C 0.6604(8) 0.0646(8) 0.4839(7) 0.0478(19) Uani 1.00 1 d . . .
C(8) C 0.6103(8) 0.0854(8) 0.3760(7) 0.0430(17) Uani 1.00 1 d . . .
C(9) C 0.5020(7) 0.1949(7) 0.3410(6) 0.0370(16) Uani 1.00 1 d . . .
C(10) C 0.4373(7) 0.2889(7) 0.4182(6) 0.0367(16) Uani 1.00 1 d . . .
C(11) C 0.1232(7) 0.3708(7) 0.2566(7) 0.0398(16) Uani 1.00 1 d . . .
C(12) C 0.0689(8) 0.3808(8) 0.1515(6) 0.0429(17) Uani 1.00 1 d . . .
C(13) C -0.0415(8) 0.3251(8) 0.1510(7) 0.0449(18) Uani 1.00 1 d . . .
C(14) C -0.0983(8) 0.2560(8) 0.2579(7) 0.0467(19) Uani 1.00 1 d . . .
C(15) C -0.0412(9) 0.2423(8) 0.3620(8) 0.051(2) Uani 1.00 1 d . . .
C(16) C 0.0681(7) 0.2990(7) 0.3619(7) 0.0395(16) Uani 1.00 1 d . . .
C(17) C 0.1332(8) 0.6356(7) 0.2711(7) 0.0421(17) Uani 1.00 1 d . . .
C(18) C 0.1923(9) 0.7467(9) 0.2527(9) 0.057(2) Uani 1.00 1 d . . .
C(19) C 0.1099(10) 0.8758(8) 0.2675(9) 0.058(2) Uani 1.00 1 d . . .
C(20) C -0.0254(8) 0.8893(8) 0.3034(7) 0.0447(18) Uani 1.00 1 d . . .
C(21) C -0.0877(8) 0.7845(8) 0.3133(7) 0.048(2) Uani 1.00 1 d . . .
C(22) C -0.0063(8) 0.6562(8) 0.2999(7) 0.0471(19) Uani 1.00 1 d . . .
C(23) C 0.5820(8) 0.0960(7) 0.1278(7) 0.0410(17) Uani 1.00 1 d . . .
C(24) C 0.6931(9) 0.1469(9) 0.0754(8) 0.053(2) Uani 1.00 1 d . . .
C(25) C 0.8030(10) 0.0621(12) 0.0215(10) 0.069(2) Uani 1.00 1 d . . .
C(26) C 0.7963(11) -0.0693(11) 0.0161(9) 0.070(3) Uani 1.00 1 d . . .
C(27) C 0.6867(11) -0.1184(9) 0.0688(9) 0.063(2) Uani 1.00 1 d . . .
C(28) C 0.5758(9) -0.0352(8) 0.1257(8) 0.052(2) Uani 1.00 1 d . . .
H(2) H 0.1950 0.5584 0.4705 0.052 Uiso 1.00 1 c R . .
H(3) H 0.2892 0.5132 0.6483 0.051 Uiso 1.00 1 c R . .
H(4) H 0.4727 0.3326 0.6874 0.058 Uiso 1.00 1 c R . .
H(6) H 0.6377 0.1370 0.6358 0.055 Uiso 1.00 1 c R . .
H(7) H 0.7351 -0.0102 0.5049 0.057 Uiso 1.00 1 c R . .
H(8) H 0.6506 0.0234 0.3238 0.052 Uiso 1.00 1 c R . .
H(12) H 0.1077 0.4263 0.0793 0.051 Uiso 1.00 1 c R . .
H(13) H -0.0790 0.3332 0.0788 0.054 Uiso 1.00 1 c R . .
H(14) H -0.1753 0.2192 0.2582 0.056 Uiso 1.00 1 c R . .
H(15) H -0.0773 0.1937 0.4338 0.061 Uiso 1.00 1 c R . .
H(16) H 0.1067 0.2894 0.4339 0.047 Uiso 1.00 1 c R . .
H(18) H 0.2881 0.7358 0.2301 0.068 Uiso 1.00 1 c R . .
H(19) H 0.1493 0.9527 0.2524 0.069 Uiso 1.00 1 c R . .
H(20) H -0.0783 0.9738 0.3221 0.054 Uiso 1.00 1 c R . .
H(21) H -0.1846 0.7984 0.3290 0.058 Uiso 1.00 1 c R . .
H(22) H -0.0483 0.5814 0.3110 0.057 Uiso 1.00 1 c R . .
H(24) H 0.6950 0.2383 0.0758 0.063 Uiso 1.00 1 c R . .
H(25) H 0.8831 0.0939 -0.0119 0.083 Uiso 1.00 1 c R . .
H(26) H 0.8696 -0.1248 -0.0251 0.085 Uiso 1.00 1 c R . .
H(27) H 0.6845 -0.2095 0.0674 0.076 Uiso 1.00 1 c R . .
H(28) H 0.4976 -0.0687 0.1621 0.063 Uiso 1.00 1 c R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu(1) 0.0431(6) 0.0515(6) 0.0365(5) -0.0124(4) 0.0007(4) -0.0056(4)
Cl(1) 0.0245(7) 0.0338(7) 0.0200(7) -0.0064(5) 0.0014(5) -0.0065(5)
S(1) 0.0378(10) 0.0398(10) 0.0381(10) -0.0029(7) -0.0034(7) -0.0118(7)
P(1) 0.0345(9) 0.0306(9) 0.0344(10) -0.0019(7) -0.0007(7) -0.0073(7)
C(1) 0.034(3) 0.033(3) 0.040(4) -0.005(2) 0.001(3) -0.008(3)
C(2) 0.041(4) 0.039(4) 0.049(4) -0.002(3) -0.006(3) -0.013(3)
C(3) 0.043(4) 0.044(4) 0.042(4) -0.010(3) 0.000(3) -0.018(3)
C(4) 0.051(4) 0.054(4) 0.044(4) -0.007(3) -0.000(3) -0.024(3)
C(5) 0.031(3) 0.040(3) 0.041(4) -0.008(2) 0.002(3) -0.013(3)
C(6) 0.045(4) 0.050(4) 0.043(4) -0.001(3) -0.016(3) -0.012(3)
C(7) 0.049(4) 0.040(4) 0.047(4) 0.003(3) -0.000(3) -0.013(3)
C(8) 0.050(4) 0.043(4) 0.038(4) -0.007(3) 0.000(3) -0.020(3)
C(9) 0.037(3) 0.038(3) 0.037(3) -0.016(3) 0.001(3) -0.006(3)
C(10) 0.032(3) 0.034(3) 0.045(4) -0.010(2) -0.001(3) -0.011(3)
C(11) 0.034(3) 0.035(3) 0.046(4) 0.001(2) -0.003(3) -0.011(3)
C(12) 0.050(4) 0.043(4) 0.031(3) -0.005(3) 0.002(3) -0.007(3)
C(13) 0.046(4) 0.041(4) 0.051(4) -0.006(3) -0.016(3) -0.014(3)
C(14) 0.047(4) 0.040(4) 0.053(5) -0.008(3) -0.002(3) -0.013(3)
C(15) 0.059(5) 0.035(4) 0.056(5) -0.012(3) -0.002(4) -0.004(3)
C(16) 0.039(4) 0.035(3) 0.043(4) -0.009(3) -0.002(3) -0.007(3)
C(17) 0.045(4) 0.038(3) 0.041(4) -0.013(3) 0.004(3) -0.004(3)
C(18) 0.044(4) 0.052(5) 0.072(6) -0.014(3) 0.006(4) -0.010(4)
C(19) 0.067(6) 0.035(4) 0.072(6) -0.009(4) -0.020(4) -0.008(4)
C(20) 0.050(4) 0.039(4) 0.043(4) -0.003(3) 0.005(3) -0.017(3)
C(21) 0.041(4) 0.044(4) 0.050(4) 0.006(3) 0.005(3) -0.015(3)
C(22) 0.043(4) 0.039(4) 0.055(5) -0.004(3) 0.003(3) -0.013(3)
C(23) 0.043(4) 0.041(4) 0.040(4) 0.001(3) -0.007(3) -0.021(3)
C(24) 0.049(5) 0.051(5) 0.053(5) -0.000(3) -0.003(4) -0.015(4)
C(25) 0.051(5) 0.082(7) 0.074(7) -0.001(4) 0.002(4) -0.032(5)
C(26) 0.060(6) 0.079(7) 0.066(6) 0.013(5) 0.001(5) -0.042(5)
C(27) 0.075(6) 0.046(5) 0.068(6) 0.009(4) -0.019(5) -0.029(4)
C(28) 0.059(5) 0.045(4) 0.051(5) -0.002(3) -0.008(4) -0.016(3)

#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR92
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu(1) Cl(1) 2.3706(18) yes . .
Cu(1) Cl(1) 2.395(2) yes . 2_665
Cu(1) S(1) 2.475(2) yes . .
Cu(1) P(1) 2.201(2) yes . .
S(1) C(9) 1.806(8) yes . .
S(1) C(23) 1.792(7) yes . .
P(1) C(1) 1.833(8) yes . .
P(1) C(11) 1.816(9) yes . .
P(1) C(17) 1.840(7) yes . .
C(1) C(2) 1.393(11) yes . .
C(1) C(10) 1.462(9) yes . .
C(2) C(3) 1.382(12) yes . .
C(3) C(4) 1.345(10) yes . .
C(4) C(5) 1.418(12) yes . .
C(5) C(6) 1.413(9) yes . .
C(5) C(10) 1.441(11) yes . .
C(6) C(7) 1.375(12) yes . .
C(7) C(8) 1.374(12) yes . .
C(8) C(9) 1.394(9) yes . .
C(9) C(10) 1.432(11) yes . .
C(11) C(12) 1.384(12) yes . .
C(11) C(16) 1.404(10) yes . .
C(12) C(13) 1.383(13) yes . .
C(13) C(14) 1.413(11) yes . .
C(14) C(15) 1.380(14) yes . .
C(15) C(16) 1.378(13) yes . .
C(17) C(18) 1.388(13) yes . .
C(17) C(22) 1.373(11) yes . .
C(18) C(19) 1.410(12) yes . .
C(19) C(20) 1.351(13) yes . .
C(20) C(21) 1.363(13) yes . .
C(21) C(22) 1.396(11) yes . .
C(23) C(24) 1.368(12) yes . .
C(23) C(28) 1.378(13) yes . .
C(24) C(25) 1.389(13) yes . .
C(25) C(26) 1.391(18) yes . .
C(26) C(27) 1.347(16) yes . .
C(27) C(28) 1.402(13) yes . .
C(2) H(2) 0.950 no . .
C(3) H(3) 0.950 no . .
C(4) H(4) 0.950 no . .
C(6) H(6) 0.950 no . .
C(7) H(7) 0.950 no . .
C(8) H(8) 0.950 no . .
C(12) H(12) 0.950 no . .
C(13) H(13) 0.950 no . .
C(14) H(14) 0.950 no . .
C(15) H(15) 0.950 no . .
C(16) H(16) 0.950 no . .
C(18) H(18) 0.950 no . .
C(19) H(19) 0.950 no . .
C(20) H(20) 0.950 no . .
C(21) H(21) 0.950 no . .
C(22) H(22) 0.950 no . .
C(24) H(24) 0.950 no . .
C(25) H(25) 0.950 no . .
C(26) H(26) 0.950 no . .
C(27) H(27) 0.950 no . .
C(28) H(28) 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl(1) Cu(1) Cl(1) 102.26(6) yes . . 2_665
Cl(1) Cu(1) S(1) 108.23(7) yes . . .
Cl(1) Cu(1) P(1) 128.40(7) yes . . .
Cl(1) Cu(1) S(1) 113.19(6) yes 2_665 . .
Cl(1) Cu(1) P(1) 120.50(8) yes 2_665 . .
S(1) Cu(1) P(1) 81.55(6) yes . . .
Cu(1) Cl(1) Cu(1) 77.74(6) yes . . 2_665
Cu(1) S(1) C(9) 103.9(2) yes . . .
Cu(1) S(1) C(23) 112.5(2) yes . . .
C(9) S(1) C(23) 102.7(3) yes . . .
Cu(1) P(1) C(1) 110.4(2) yes . . .
Cu(1) P(1) C(11) 113.0(2) yes . . .
Cu(1) P(1) C(17) 122.7(2) yes . . .
C(1) P(1) C(11) 105.0(3) yes . . .
C(1) P(1) C(17) 103.8(3) yes . . .
C(11) P(1) C(17) 100.2(3) yes . . .
P(1) C(1) C(2) 117.3(5) yes . . .
P(1) C(1) C(10) 124.4(5) yes . . .
C(2) C(1) C(10) 118.0(7) yes . . .
C(1) C(2) C(3) 123.8(6) yes . . .
C(2) C(3) C(4) 119.5(8) yes . . .
C(3) C(4) C(5) 121.3(8) yes . . .
C(4) C(5) C(6) 118.5(7) yes . . .
C(4) C(5) C(10) 120.7(6) yes . . .
C(6) C(5) C(10) 120.9(7) yes . . .
C(5) C(6) C(7) 120.4(8) yes . . .
C(6) C(7) C(8) 120.2(7) yes . . .
C(7) C(8) C(9) 121.8(7) yes . . .
S(1) C(9) C(8) 116.8(6) yes . . .
S(1) C(9) C(10) 122.5(5) yes . . .
C(8) C(9) C(10) 120.6(7) yes . . .
C(1) C(10) C(5) 116.6(6) yes . . .
C(1) C(10) C(9) 127.2(7) yes . . .
C(5) C(10) C(9) 116.2(5) yes . . .
P(1) C(11) C(12) 117.3(5) yes . . .
P(1) C(11) C(16) 123.1(6) yes . . .
C(12) C(11) C(16) 119.2(8) yes . . .
C(11) C(12) C(13) 120.4(7) yes . . .
C(12) C(13) C(14) 119.9(8) yes . . .
C(13) C(14) C(15) 119.6(8) yes . . .
C(14) C(15) C(16) 120.1(7) yes . . .
C(11) C(16) C(15) 120.8(8) yes . . .
P(1) C(17) C(18) 117.1(6) yes . . .
P(1) C(17) C(22) 124.4(6) yes . . .
C(18) C(17) C(22) 118.4(7) yes . . .
C(17) C(18) C(19) 119.9(8) yes . . .
C(18) C(19) C(20) 119.6(9) yes . . .
C(19) C(20) C(21) 121.4(7) yes . . .
C(20) C(21) C(22) 118.7(7) yes . . .
C(17) C(22) C(21) 121.5(8) yes . . .
S(1) C(23) C(24) 118.7(6) yes . . .
S(1) C(23) C(28) 119.7(6) yes . . .
C(24) C(23) C(28) 121.6(7) yes . . .
C(23) C(24) C(25) 118.5(9) yes . . .
C(24) C(25) C(26) 120.2(10) yes . . .
C(25) C(26) C(27) 120.5(9) yes . . .
C(26) C(27) C(28) 120.0(10) yes . . .
C(23) C(28) C(27) 119.0(9) yes . . .
C(1) C(2) H(2) 118.1 no . . .
C(3) C(2) H(2) 118.1 no . . .
C(2) C(3) H(3) 120.2 no . . .
C(4) C(3) H(3) 120.2 no . . .
C(3) C(4) H(4) 119.4 no . . .
C(5) C(4) H(4) 119.4 no . . .
C(5) C(6) H(6) 119.8 no . . .
C(7) C(6) H(6) 119.8 no . . .
C(6) C(7) H(7) 119.9 no . . .
C(8) C(7) H(7) 119.9 no . . .
C(7) C(8) H(8) 119.1 no . . .
C(9) C(8) H(8) 119.1 no . . .
C(11) C(12) H(12) 119.8 no . . .
C(13) C(12) H(12) 119.8 no . . .
C(12) C(13) H(13) 120.0 no . . .
C(14) C(13) H(13) 120.0 no . . .
C(13) C(14) H(14) 120.2 no . . .
C(15) C(14) H(14) 120.2 no . . .
C(14) C(15) H(15) 120.0 no . . .
C(16) C(15) H(15) 120.0 no . . .
C(11) C(16) H(16) 119.6 no . . .
C(15) C(16) H(16) 119.6 no . . .
C(17) C(18) H(18) 120.1 no . . .
C(19) C(18) H(18) 120.1 no . . .
C(18) C(19) H(19) 120.2 no . . .
C(20) C(19) H(19) 120.2 no . . .
C(19) C(20) H(20) 119.3 no . . .
C(21) C(20) H(20) 119.3 no . . .
C(20) C(21) H(21) 120.6 no . . .
C(22) C(21) H(21) 120.6 no . . .
C(17) C(22) H(22) 119.3 no . . .
C(21) C(22) H(22) 119.3 no . . .
C(23) C(24) H(24) 120.7 no . . .
C(25) C(24) H(24) 120.7 no . . .
C(24) C(25) H(25) 119.9 no . . .
C(26) C(25) H(25) 119.9 no . . .
C(25) C(26) H(26) 119.8 no . . .
C(27) C(26) H(26) 119.7 no . . .
C(26) C(27) H(27) 120.0 no . . .
C(28) C(27) H(27) 120.0 no . . .
C(23) C(28) H(28) 120.5 no . . .
C(27) C(28) H(28) 120.5 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl(1) Cu(1) S(1) C(9) 165.5(2) ? . . . .
Cl(1) Cu(1) S(1) C(23) 55.2(3) ? . . . .
S(1) Cu(1) Cl(1) Cu(1) -119.72(6) ? . . . 2_665
Cl(1) Cu(1) P(1) C(1) 167.1(2) ? . . . .
Cl(1) Cu(1) P(1) C(11) 49.9(2) ? . . . .
Cl(1) Cu(1) P(1) C(17) -70.2(3) ? . . . .
P(1) Cu(1) Cl(1) Cu(1) 146.63(9) ? . . . 2_665
Cl(1) Cu(1) S(1) C(9) 52.9(2) ? 2_665 . . .
Cl(1) Cu(1) S(1) C(23) -57.4(3) ? 2_665 . . .
S(1) Cu(1) Cl(1) Cu(1) 116.19(7) ? . . 2_665 2_665
Cl(1) Cu(1) P(1) C(1) -51.5(2) ? 2_665 . . .
Cl(1) Cu(1) P(1) C(11) -168.7(2) ? 2_665 . . .
Cl(1) Cu(1) P(1) C(17) 71.2(3) ? 2_665 . . .
P(1) Cu(1) Cl(1) Cu(1) -149.98(7) ? . . 2_665 2_665
S(1) Cu(1) P(1) C(1) 60.5(2) ? . . . .
S(1) Cu(1) P(1) C(11) -56.7(2) ? . . . .
S(1) Cu(1) P(1) C(17) -176.8(3) ? . . . .
P(1) Cu(1) S(1) C(9) -66.7(2) ? . . . .
P(1) Cu(1) S(1) C(23) -177.1(3) ? . . . .
Cu(1) S(1) C(9) C(8) -136.2(6) ? . . . .
Cu(1) S(1) C(9) C(10) 48.0(6) ? . . . .
Cu(1) S(1) C(23) C(24) 31.5(7) ? . . . .
Cu(1) S(1) C(23) C(28) -148.2(6) ? . . . .
C(9) S(1) C(23) C(24) -79.7(7) ? . . . .
C(9) S(1) C(23) C(28) 100.6(7) ? . . . .
C(23) S(1) C(9) C(8) -18.9(7) ? . . . .
C(23) S(1) C(9) C(10) 165.4(6) ? . . . .
Cu(1) P(1) C(1) C(2) 138.0(5) ? . . . .
Cu(1) P(1) C(1) C(10) -35.7(7) ? . . . .
Cu(1) P(1) C(11) C(12) -48.6(6) ? . . . .
Cu(1) P(1) C(11) C(16) 139.2(5) ? . . . .
Cu(1) P(1) C(17) C(18) -43.4(8) ? . . . .
Cu(1) P(1) C(17) C(22) 135.9(6) ? . . . .
C(1) P(1) C(11) C(12) -168.9(5) ? . . . .
C(1) P(1) C(11) C(16) 18.9(6) ? . . . .
C(11) P(1) C(1) C(2) -100.0(6) ? . . . .
C(11) P(1) C(1) C(10) 86.3(7) ? . . . .
C(1) P(1) C(17) C(18) 82.4(7) ? . . . .
C(1) P(1) C(17) C(22) -98.4(8) ? . . . .
C(17) P(1) C(1) C(2) 4.8(7) ? . . . .
C(17) P(1) C(1) C(10) -168.9(6) ? . . . .
C(11) P(1) C(17) C(18) -169.3(7) ? . . . .
C(11) P(1) C(17) C(22) 9.9(8) ? . . . .
C(17) P(1) C(11) C(12) 83.7(6) ? . . . .
C(17) P(1) C(11) C(16) -88.5(6) ? . . . .
P(1) C(1) C(2) C(3) -172.6(6) ? . . . .
P(1) C(1) C(10) C(5) 172.9(5) ? . . . .
P(1) C(1) C(10) C(9) -8.0(12) ? . . . .
C(2) C(1) C(10) C(5) -0.8(10) ? . . . .
C(2) C(1) C(10) C(9) 178.3(7) ? . . . .
C(10) C(1) C(2) C(3) 1.5(12) ? . . . .
C(1) C(2) C(3) C(4) -0.8(13) ? . . . .
C(2) C(3) C(4) C(5) -0.7(13) ? . . . .
C(3) C(4) C(5) C(6) -178.9(8) ? . . . .
C(3) C(4) C(5) C(10) 1.4(13) ? . . . .
C(4) C(5) C(6) C(7) 179.6(8) ? . . . .
C(4) C(5) C(10) C(1) -0.6(11) ? . . . .
C(4) C(5) C(10) C(9) -179.8(6) ? . . . .
C(6) C(5) C(10) C(1) 179.7(7) ? . . . .
C(6) C(5) C(10) C(9) 0.5(11) ? . . . .
C(10) C(5) C(6) C(7) -0.7(12) ? . . . .
C(5) C(6) C(7) C(8) 0.0(12) ? . . . .
C(6) C(7) C(8) C(9) 0.8(13) ? . . . .
C(7) C(8) C(9) S(1) -176.9(7) ? . . . .
C(7) C(8) C(9) C(10) -1.0(13) ? . . . .
S(1) C(9) C(10) C(1) -3.1(11) ? . . . .
S(1) C(9) C(10) C(5) 175.9(5) ? . . . .
C(8) C(9) C(10) C(1) -178.7(7) ? . . . .
C(8) C(9) C(10) C(5) 0.4(9) ? . . . .
P(1) C(11) C(12) C(13) -170.1(5) ? . . . .
P(1) C(11) C(16) C(15) 170.2(5) ? . . . .
C(12) C(11) C(16) C(15) -1.9(10) ? . . . .
C(16) C(11) C(12) C(13) 2.4(10) ? . . . .
C(11) C(12) C(13) C(14) -0.8(11) ? . . . .
C(12) C(13) C(14) C(15) -1.3(11) ? . . . .
C(13) C(14) C(15) C(16) 1.8(11) ? . . . .
C(14) C(15) C(16) C(11) -0.2(8) ? . . . .
P(1) C(17) C(18) C(19) -178.7(7) ? . . . .
P(1) C(17) C(22) C(21) 179.4(6) ? . . . .
C(18) C(17) C(22) C(21) -1.4(13) ? . . . .
C(22) C(17) C(18) C(19) 2.0(14) ? . . . .
C(17) C(18) C(19) C(20) 2.2(15) ? . . . .
C(18) C(19) C(20) C(21) -7.3(14) ? . . . .
C(19) C(20) C(21) C(22) 7.9(13) ? . . . .
C(20) C(21) C(22) C(17) -3.5(13) ? . . . .
S(1) C(23) C(24) C(25) 178.7(7) ? . . . .
S(1) C(23) C(28) C(27) -180.0(7) ? . . . .
C(24) C(23) C(28) C(27) 0.4(10) ? . . . .
C(28) C(23) C(24) C(25) -1.6(13) ? . . . .
C(23) C(24) C(25) C(26) 3.3(15) ? . . . .
C(24) C(25) C(26) C(27) -3.8(17) ? . . . .
C(25) C(26) C(27) C(28) 2.5(16) ? . . . .
C(26) C(27) C(28) C(23) -0.8(15) ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
C(6) C(8) 3.555(13) ? . 2_656
C(7) C(8) 3.508(12) ? . 2_656
C(7) C(9) 3.594(11) ? . 2_656
C(8) C(6) 3.555(13) ? . 2_656
C(8) C(7) 3.508(12) ? . 2_656
C(9) C(7) 3.594(11) ? . 2_656
C(27) C(28) 3.569(14) ? . 2_655
C(28) C(27) 3.569(14) ? . 2_655
C(28) C(28) 3.352(14) ? . 2_655
Cl(1) H(3) 3.149 ? . 1_554
Cl(1) H(4) 3.023 ? . 1_554
Cl(1) H(13) 3.277 ? . 2_565
Cl(1) H(27) 2.880 ? . 2_655
S(1) H(27) 3.512 ? . 2_655
C(2) H(21) 3.456 ? . 2_566
C(2) H(22) 3.112 ? . 2_566
C(3) H(21) 3.218 ? . 2_566
C(3) H(22) 2.968 ? . 2_566
C(4) H(18) 3.389 ? . 2_666
C(4) H(21) 3.197 ? . 2_566
C(4) H(28) 3.449 ? . 2_656
C(5) H(21) 3.427 ? . 2_566
C(6) H(8) 3.454 ? . 2_656
C(6) H(15) 3.448 ? . 1_655
C(6) H(18) 3.332 ? . 2_666
C(6) H(19) 3.370 ? . 2_666
C(6) H(28) 3.217 ? . 2_656
C(7) H(14) 3.229 ? . 1_655
C(7) H(15) 3.191 ? . 1_655
C(7) H(20) 3.068 ? . 1_645
C(7) H(21) 3.514 ? . 1_645
C(8) H(14) 2.885 ? . 1_655
C(8) H(20) 3.085 ? . 1_645
C(8) H(21) 3.255 ? . 1_645
C(9) H(7) 3.491 ? . 2_656
C(9) H(14) 3.322 ? . 1_655
C(12) H(12) 3.410 ? . 2_565
C(12) H(13) 3.539 ? . 2_565
C(12) H(26) 3.178 ? . 2_655
C(13) H(3) 3.509 ? . 2_566
C(13) H(12) 3.296 ? . 2_565
C(13) H(24) 3.307 ? . 1_455
C(13) H(26) 2.854 ? . 2_655
C(14) H(3) 2.956 ? . 2_566
C(14) H(19) 3.480 ? . 1_545
C(14) H(20) 2.809 ? . 1_545
C(14) H(24) 3.250 ? . 1_455
C(14) H(26) 3.552 ? . 2_655
C(15) H(2) 3.104 ? . 2_566
C(15) H(3) 3.066 ? . 2_566
C(15) H(19) 3.499 ? . 1_545
C(15) H(20) 3.031 ? . 1_545
C(16) H(2) 3.277 ? . 2_566
C(16) H(7) 3.335 ? . 2_656
C(18) H(4) 3.417 ? . 2_666
C(18) H(6) 2.911 ? . 2_666
C(19) H(6) 2.902 ? . 2_666
C(19) H(15) 3.369 ? . 2_566
C(20) H(7) 3.240 ? . 1_465
C(20) H(8) 3.211 ? . 1_465
C(20) H(14) 3.316 ? . 1_565
C(20) H(15) 3.237 ? . 2_566
C(20) H(16) 3.313 ? . 2_566
C(21) H(7) 3.401 ? . 1_465
C(21) H(8) 3.131 ? . 1_465
C(21) H(16) 2.858 ? . 2_566
C(22) H(16) 3.229 ? . 2_566
C(23) H(27) 3.582 ? . 2_655
C(24) H(13) 3.370 ? . 1_655
C(24) H(14) 2.980 ? . 1_655
C(25) H(13) 3.531 ? . 1_655
C(25) H(14) 3.541 ? . 1_655
C(25) H(25) 3.169 ? . 2_755
C(25) H(26) 3.543 ? . 2_755
C(26) H(25) 3.183 ? . 2_755
C(27) H(21) 3.321 ? . 1_645
C(27) H(28) 3.434 ? . 2_655
C(28) H(4) 3.457 ? . 2_656
C(28) H(6) 3.400 ? . 2_656
C(28) H(21) 3.494 ? . 1_645
C(28) H(28) 3.412 ? . 2_655
H(2) C(15) 3.104 ? . 2_566
H(2) C(16) 3.277 ? . 2_566
H(2) H(15) 2.913 ? . 2_566
H(2) H(16) 3.211 ? . 2_566
H(2) H(22) 3.019 ? . 2_566
H(3) Cl(1) 3.149 ? . 1_556
H(3) C(13) 3.509 ? . 2_566
H(3) C(14) 2.956 ? . 2_566
H(3) C(15) 3.066 ? . 2_566
H(3) H(14) 3.073 ? . 2_566
H(3) H(15) 3.271 ? . 2_566
H(3) H(21) 3.583 ? . 2_566
H(3) H(22) 2.793 ? . 2_566
H(4) Cl(1) 3.023 ? . 1_556
H(4) C(18) 3.417 ? . 2_666
H(4) C(28) 3.457 ? . 2_656
H(4) H(18) 2.607 ? . 2_666
H(4) H(21) 3.559 ? . 2_566
H(4) H(27) 3.221 ? . 2_656
H(4) H(28) 2.871 ? . 2_656
H(6) C(18) 2.911 ? . 2_666
H(6) C(19) 2.902 ? . 2_666
H(6) C(28) 3.400 ? . 2_656
H(6) H(15) 3.524 ? . 1_655
H(6) H(18) 2.540 ? . 2_666
H(6) H(19) 2.545 ? . 2_666
H(6) H(28) 2.588 ? . 2_656
H(7) C(9) 3.491 ? . 2_656
H(7) C(16) 3.335 ? . 2_656
H(7) C(20) 3.240 ? . 1_645
H(7) C(21) 3.401 ? . 1_645
H(7) H(14) 3.467 ? . 1_655
H(7) H(15) 3.090 ? . 1_655
H(7) H(15) 3.588 ? . 2_656
H(7) H(16) 2.909 ? . 2_656
H(7) H(19) 3.424 ? . 2_666
H(7) H(20) 2.626 ? . 1_645
H(7) H(21) 3.028 ? . 1_645
H(8) C(6) 3.454 ? . 2_656
H(8) C(20) 3.211 ? . 1_645
H(8) C(21) 3.131 ? . 1_645
H(8) H(14) 2.921 ? . 1_655
H(8) H(20) 2.657 ? . 1_645
H(8) H(21) 2.483 ? . 1_645
H(12) C(12) 3.410 ? . 2_565
H(12) C(13) 3.296 ? . 2_565
H(12) H(12) 2.957 ? . 2_565
H(12) H(13) 2.726 ? . 2_565
H(12) H(26) 3.253 ? . 2_655
H(12) H(27) 3.242 ? . 2_655
H(13) Cl(1) 3.277 ? . 2_565
H(13) C(12) 3.539 ? . 2_565
H(13) C(24) 3.370 ? . 1_455
H(13) C(25) 3.531 ? . 1_455
H(13) H(12) 2.726 ? . 2_565
H(13) H(24) 2.717 ? . 1_455
H(13) H(25) 3.016 ? . 1_455
H(13) H(26) 2.713 ? . 2_655
H(14) C(7) 3.229 ? . 1_455
H(14) C(8) 2.885 ? . 1_455
H(14) C(9) 3.322 ? . 1_455
H(14) C(20) 3.316 ? . 1_545
H(14) C(24) 2.980 ? . 1_455
H(14) C(25) 3.541 ? . 1_455
H(14) H(3) 3.073 ? . 2_566
H(14) H(7) 3.467 ? . 1_455
H(14) H(8) 2.921 ? . 1_455
H(14) H(20) 2.463 ? . 1_545
H(14) H(24) 2.601 ? . 1_455
H(14) H(25) 3.560 ? . 1_455
H(15) C(6) 3.448 ? . 1_455
H(15) C(7) 3.191 ? . 1_455
H(15) C(19) 3.369 ? . 2_566
H(15) C(20) 3.237 ? . 2_566
H(15) H(2) 2.913 ? . 2_566
H(15) H(3) 3.271 ? . 2_566
H(15) H(6) 3.524 ? . 1_455
H(15) H(7) 3.090 ? . 1_455
H(15) H(7) 3.588 ? . 2_656
H(15) H(20) 2.852 ? . 1_545
H(15) H(20) 3.362 ? . 2_566
H(16) C(20) 3.313 ? . 2_566
H(16) C(21) 2.858 ? . 2_566
H(16) C(22) 3.229 ? . 2_566
H(16) H(2) 3.211 ? . 2_566
H(16) H(7) 2.909 ? . 2_656
H(16) H(20) 3.509 ? . 2_566
H(16) H(21) 2.867 ? . 2_566
H(16) H(22) 3.418 ? . 2_566
H(18) C(4) 3.389 ? . 2_666
H(18) C(6) 3.332 ? . 2_666
H(18) H(4) 2.607 ? . 2_666
H(18) H(6) 2.540 ? . 2_666
H(18) H(28) 3.194 ? . 1_565
H(19) C(6) 3.370 ? . 2_666
H(19) C(14) 3.480 ? . 1_565
H(19) C(15) 3.499 ? . 1_565
H(19) H(6) 2.545 ? . 2_666
H(19) H(7) 3.424 ? . 2_666
H(19) H(28) 3.490 ? . 1_565
H(20) C(7) 3.068 ? . 1_465
H(20) C(8) 3.085 ? . 1_465
H(20) C(14) 2.809 ? . 1_565
H(20) C(15) 3.031 ? . 1_565
H(20) H(7) 2.626 ? . 1_465
H(20) H(8) 2.657 ? . 1_465
H(20) H(14) 2.463 ? . 1_565
H(20) H(15) 2.852 ? . 1_565
H(20) H(15) 3.362 ? . 2_566
H(20) H(16) 3.509 ? . 2_566
H(21) C(2) 3.456 ? . 2_566
H(21) C(3) 3.218 ? . 2_566
H(21) C(4) 3.197 ? . 2_566
H(21) C(5) 3.427 ? . 2_566
H(21) C(7) 3.514 ? . 1_465
H(21) C(8) 3.255 ? . 1_465
H(21) C(27) 3.321 ? . 1_465
H(21) C(28) 3.494 ? . 1_465
H(21) H(3) 3.583 ? . 2_566
H(21) H(4) 3.559 ? . 2_566
H(21) H(7) 3.028 ? . 1_465
H(21) H(8) 2.483 ? . 1_465
H(21) H(16) 2.867 ? . 2_566
H(21) H(27) 3.513 ? . 1_465
H(22) C(2) 3.112 ? . 2_566
H(22) C(3) 2.968 ? . 2_566
H(22) H(2) 3.019 ? . 2_566
H(22) H(3) 2.793 ? . 2_566
H(22) H(16) 3.418 ? . 2_566
H(24) C(13) 3.307 ? . 1_655
H(24) C(14) 3.250 ? . 1_655
H(24) H(13) 2.717 ? . 1_655
H(24) H(14) 2.601 ? . 1_655
H(25) C(25) 3.169 ? . 2_755
H(25) C(26) 3.183 ? . 2_755
H(25) H(13) 3.016 ? . 1_655
H(25) H(14) 3.560 ? . 1_655
H(25) H(25) 2.654 ? . 2_755
H(25) H(26) 2.709 ? . 2_755
H(26) C(12) 3.178 ? . 2_655
H(26) C(13) 2.854 ? . 2_655
H(26) C(14) 3.552 ? . 2_655
H(26) C(25) 3.543 ? . 2_755
H(26) H(12) 3.253 ? . 2_655
H(26) H(13) 2.713 ? . 2_655
H(26) H(25) 2.709 ? . 2_755
H(27) Cl(1) 2.880 ? . 2_655
H(27) S(1) 3.512 ? . 2_655
H(27) C(23) 3.582 ? . 2_655
H(27) H(4) 3.221 ? . 2_656
H(27) H(12) 3.242 ? . 2_655
H(27) H(21) 3.513 ? . 1_645
H(28) C(4) 3.449 ? . 2_656
H(28) C(6) 3.217 ? . 2_656
H(28) C(27) 3.434 ? . 2_655
H(28) C(28) 3.412 ? . 2_655
H(28) H(4) 2.871 ? . 2_656
H(28) H(6) 2.588 ? . 2_656
H(28) H(18) 3.194 ? . 1_545
H(28) H(19) 3.490 ? . 1_545
P(1) S(1) 3.061(2) ? . .

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================

# End of CIF

#==============================================================================

# Attachment '2.cif'

data___FKDW107A-1
_database_code_depnum_ccdc_archive 'CCDC 737037'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C56 H42 Br2 Cu2 P2 S2 '
_chemical_formula_moiety         'C56 H42 Br2 Cu2 P2 S2 '
_chemical_formula_weight         1127.92
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z

#------------------------------------------------------------------------------

_cell_length_a                   10.218(2)
_cell_length_b                   10.400(3)
_cell_length_c                   11.690(3)
_cell_angle_alpha                76.18(2)
_cell_angle_beta                 80.20(2)
_cell_angle_gamma                74.909(18)
_cell_volume                     1156.9(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4368
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      26.3
_cell_measurement_temperature    125.1

#------------------------------------------------------------------------------

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568.00
_exptl_absorpt_coefficient_mu    2.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_T_max  0.918

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.63
_diffrn_reflns_number            12396
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_theta_max         25.00
_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^.
R-factor (gt) are based on F. The threshold expression of
F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).
;
_reflns_number_total             3998
_reflns_number_gt                3527
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0858
_refine_ls_wR_factor_ref         0.1490
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         3998
_refine_ls_number_parameters     290
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^)+(0.0002P)^2^+8.4191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/su_max          0.0230
_refine_diff_density_max         1.44
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Br Br -0.290 2.459
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br(1) Br 0.61390(9) 0.03467(9) 1.10308(7) 0.0347(2) Uani 1.00 1 d . . .
Cu(1) Cu 0.58505(11) 0.05769(12) 0.89650(9) 0.0423(3) Uani 1.00 1 d . . .
S(1) S 0.5546(2) 0.2976(2) 0.80009(18) 0.0373(5) Uani 1.00 1 d . . .
P(1) P 0.7497(2) 0.0312(2) 0.74788(19) 0.0327(5) Uani 1.00 1 d . . .
C(1) C 0.6765(7) 0.0957(8) 0.6064(6) 0.0313(18) Uani 1.00 1 d . . .
C(2) C 0.7277(9) 0.0205(9) 0.5196(7) 0.045(2) Uani 1.00 1 d . . .
C(3) C 0.6760(9) 0.0494(9) 0.4108(7) 0.043(2) Uani 1.00 1 d . . .
C(4) C 0.5673(9) 0.1537(9) 0.3900(7) 0.042(2) Uani 1.00 1 d . . .
C(5) C 0.5095(8) 0.2381(8) 0.4722(6) 0.0341(19) Uani 1.00 1 d . . .
C(6) C 0.3985(8) 0.3484(9) 0.4426(7) 0.041(2) Uani 1.00 1 d . . .
C(7) C 0.3393(9) 0.4357(9) 0.5167(7) 0.043(2) Uani 1.00 1 d . . .
C(8) C 0.3890(8) 0.4148(8) 0.6251(7) 0.040(2) Uani 1.00 1 d . . .
C(9) C 0.4951(8) 0.3069(8) 0.6603(6) 0.0330(18) Uani 1.00 1 d . . .
C(10) C 0.5629(8) 0.2127(8) 0.5850(7) 0.0356(19) Uani 1.00 1 d . . .
C(11) C 0.8650(10) -0.1323(10) 0.7290(8) 0.053(2) Uani 1.00 1 d . . .
C(12) C 1.0126(11) -0.1581(9) 0.7129(11) 0.080(4) Uani 1.00 1 d . . .
C(13) C 1.0848(11) -0.2848(10) 0.6949(8) 0.058(2) Uani 1.00 1 d . . .
C(14) C 1.0201(8) -0.3856(8) 0.6940(7) 0.040(2) Uani 1.00 1 d . . .
C(15) C 0.8895(14) -0.3722(11) 0.7232(10) 0.078(3) Uani 1.00 1 d . . .
C(16) C 0.8009(12) -0.2429(11) 0.7429(10) 0.071(3) Uani 1.00 1 d . . .
C(17) C 0.8741(8) 0.1288(8) 0.7420(7) 0.0347(19) Uani 1.00 1 d . . .
C(18) C 0.9254(9) 0.1227(8) 0.8467(7) 0.042(2) Uani 1.00 1 d . . .
C(19) C 1.0339(8) 0.1777(8) 0.8466(8) 0.040(2) Uani 1.00 1 d . . .
C(20) C 1.0939(9) 0.2444(8) 0.7390(8) 0.048(2) Uani 1.00 1 d . . .
C(21) C 1.0399(9) 0.2575(9) 0.6351(8) 0.047(2) Uani 1.00 1 d . . .
C(22) C 0.9324(9) 0.1992(8) 0.6352(7) 0.042(2) Uani 1.00 1 d . . .
C(23) C 0.4139(9) 0.4004(8) 0.8729(7) 0.040(2) Uani 1.00 1 d . . .
C(24) C 0.4172(10) 0.5316(10) 0.8791(8) 0.051(2) Uani 1.00 1 d . . .
C(25) C 0.3095(11) 0.6095(10) 0.9416(9) 0.059(2) Uani 1.00 1 d . . .
C(26) C 0.2011(12) 0.5567(12) 0.9923(11) 0.074(3) Uani 1.00 1 d . . .
C(27) C 0.1939(11) 0.4283(11) 0.9844(10) 0.067(3) Uani 1.00 1 d . . .
C(28) C 0.3027(9) 0.3485(9) 0.9283(8) 0.051(2) Uani 1.00 1 d . . .
H(2) H 0.8025 -0.0553 0.5346 0.054 Uiso 1.00 1 c R . .
H(3) H 0.7168 -0.0036 0.3526 0.051 Uiso 1.00 1 c R . .
H(4) H 0.5284 0.1708 0.3180 0.050 Uiso 1.00 1 c R . .
H(6) H 0.3641 0.3621 0.3690 0.049 Uiso 1.00 1 c R . .
H(7) H 0.2651 0.5098 0.4948 0.051 Uiso 1.00 1 c R . .
H(8) H 0.3488 0.4767 0.6762 0.048 Uiso 1.00 1 c R . .
H(12) H 1.0582 -0.0899 0.7146 0.096 Uiso 1.00 1 c R . .
H(13) H 1.1816 -0.3033 0.6827 0.070 Uiso 1.00 1 c R . .
H(14) H 1.0727 -0.4674 0.6714 0.048 Uiso 1.00 1 c R . .
H(15) H 0.8509 -0.4483 0.7319 0.094 Uiso 1.00 1 c R . .
H(16) H 0.7053 -0.2326 0.7640 0.085 Uiso 1.00 1 c R . .
H(18) H 0.8843 0.0794 0.9198 0.050 Uiso 1.00 1 c R . .
H(19) H 1.0683 0.1708 0.9189 0.049 Uiso 1.00 1 c R . .
H(20) H 1.1709 0.2800 0.7379 0.057 Uiso 1.00 1 c R . .
H(21) H 1.0767 0.3069 0.5629 0.056 Uiso 1.00 1 c R . .
H(22) H 0.8978 0.2067 0.5629 0.050 Uiso 1.00 1 c R . .
H(24) H 0.4932 0.5682 0.8407 0.061 Uiso 1.00 1 c R . .
H(25) H 0.3124 0.6979 0.9482 0.070 Uiso 1.00 1 c R . .
H(26) H 0.1273 0.6094 1.0347 0.089 Uiso 1.00 1 c R . .
H(27) H 0.1143 0.3954 1.0175 0.080 Uiso 1.00 1 c R . .
H(28) H 0.3014 0.2577 0.9276 0.062 Uiso 1.00 1 c R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Br(1) 0.0333(4) 0.0461(5) 0.0297(4) -0.0138(3) -0.0021(3) -0.0135(3)
Cu(1) 0.0409(6) 0.0549(7) 0.0338(6) -0.0184(5) -0.0047(4) -0.0057(5)
S(1) 0.0380(12) 0.0433(12) 0.0335(11) -0.0095(10) -0.0053(9) -0.0125(9)
P(1) 0.0313(12) 0.0349(12) 0.0325(11) -0.0050(9) -0.0035(9) -0.0114(9)
C(1) 0.025(4) 0.035(4) 0.031(4) 0.001(3) -0.004(3) -0.011(3)
C(2) 0.042(5) 0.047(5) 0.045(5) -0.000(4) -0.001(4) -0.023(4)
C(3) 0.039(5) 0.058(5) 0.034(4) 0.001(4) -0.003(4) -0.027(4)
C(4) 0.041(5) 0.053(5) 0.034(4) -0.011(4) -0.003(4) -0.015(4)
C(5) 0.031(4) 0.040(4) 0.032(4) -0.007(3) -0.004(3) -0.009(3)
C(6) 0.035(5) 0.062(6) 0.029(4) -0.013(4) -0.005(3) -0.013(4)
C(7) 0.037(5) 0.045(5) 0.042(5) -0.001(4) -0.005(4) -0.010(4)
C(8) 0.036(5) 0.041(5) 0.041(4) -0.003(4) -0.008(4) -0.009(4)
C(9) 0.035(4) 0.044(5) 0.023(4) -0.016(4) -0.001(3) -0.007(3)
C(10) 0.036(4) 0.037(4) 0.034(4) -0.011(3) -0.003(3) -0.007(3)
C(11) 0.058(6) 0.054(6) 0.048(5) -0.019(5) -0.004(5) -0.009(4)
C(12) 0.052(6) 0.032(5) 0.139(10) -0.016(5) 0.067(7) -0.035(6)
C(13) 0.052(6) 0.065(7) 0.050(6) -0.003(5) 0.000(5) -0.015(5)
C(14) 0.026(4) 0.037(5) 0.055(5) -0.008(4) 0.016(4) -0.021(4)
C(15) 0.106(11) 0.046(6) 0.093(9) -0.012(6) -0.046(8) -0.016(6)
C(16) 0.065(7) 0.067(7) 0.085(8) -0.015(6) -0.012(6) -0.021(6)
C(17) 0.026(4) 0.036(4) 0.039(4) 0.002(3) -0.004(3) -0.011(3)
C(18) 0.046(5) 0.043(5) 0.037(4) -0.007(4) -0.003(4) -0.013(4)
C(19) 0.034(5) 0.035(4) 0.057(5) -0.011(4) -0.009(4) -0.012(4)
C(20) 0.039(5) 0.037(5) 0.068(6) -0.010(4) -0.003(4) -0.014(4)
C(21) 0.047(5) 0.037(5) 0.055(5) -0.013(4) -0.005(4) -0.004(4)
C(22) 0.041(5) 0.047(5) 0.031(4) -0.004(4) -0.003(4) -0.004(4)
C(23) 0.050(5) 0.033(4) 0.036(4) -0.005(4) -0.005(4) -0.013(3)
C(24) 0.057(6) 0.059(6) 0.043(5) -0.017(5) -0.002(4) -0.019(4)
C(25) 0.071(7) 0.045(6) 0.064(6) -0.005(5) -0.009(6) -0.027(5)
C(26) 0.053(7) 0.075(8) 0.101(9) -0.003(6) 0.001(6) -0.049(7)
C(27) 0.047(6) 0.068(7) 0.088(8) -0.014(5) 0.010(5) -0.035(6)
C(28) 0.042(5) 0.045(5) 0.063(6) 0.001(4) 0.008(4) -0.026(4)

#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR2004
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br(1) Cu(1) 2.4301(14) yes . .
Br(1) Cu(1) 2.4630(16) yes . 2_657
Cu(1) S(1) 2.442(2) yes . .
Cu(1) P(1) 2.217(2) yes . .
S(1) C(9) 1.812(8) yes . .
S(1) C(23) 1.775(8) yes . .
P(1) C(1) 1.837(8) yes . .
P(1) C(11) 1.837(9) yes . .
P(1) C(17) 1.806(10) yes . .
C(1) C(2) 1.378(12) yes . .
C(1) C(10) 1.452(10) yes . .
C(2) C(3) 1.397(13) yes . .
C(3) C(4) 1.344(11) yes . .
C(4) C(5) 1.408(12) yes . .
C(5) C(6) 1.410(10) yes . .
C(5) C(10) 1.453(12) yes . .
C(6) C(7) 1.360(13) yes . .
C(7) C(8) 1.394(13) yes . .
C(8) C(9) 1.379(10) yes . .
C(9) C(10) 1.437(11) yes . .
C(11) C(12) 1.449(15) yes . .
C(11) C(16) 1.430(18) yes . .
C(12) C(13) 1.378(14) yes . .
C(13) C(14) 1.380(16) yes . .
C(14) C(15) 1.299(16) yes . .
C(15) C(16) 1.458(15) yes . .
C(17) C(18) 1.393(13) yes . .
C(17) C(22) 1.409(11) yes . .
C(18) C(19) 1.374(14) yes . .
C(19) C(20) 1.407(12) yes . .
C(20) C(21) 1.382(15) yes . .
C(21) C(22) 1.385(15) yes . .
C(23) C(24) 1.394(14) yes . .
C(23) C(28) 1.380(13) yes . .
C(24) C(25) 1.394(13) yes . .
C(25) C(26) 1.348(17) yes . .
C(26) C(27) 1.383(19) yes . .
C(27) C(28) 1.374(14) yes . .
C(2) H(2) 0.950 no . .
C(3) H(3) 0.950 no . .
C(4) H(4) 0.950 no . .
C(6) H(6) 0.950 no . .
C(7) H(7) 0.950 no . .
C(8) H(8) 0.950 no . .
C(12) H(12) 0.950 no . .
C(13) H(13) 0.950 no . .
C(14) H(14) 0.950 no . .
C(15) H(15) 0.950 no . .
C(16) H(16) 0.950 no . .
C(18) H(18) 0.950 no . .
C(19) H(19) 0.950 no . .
C(20) H(20) 0.950 no . .
C(21) H(21) 0.950 no . .
C(22) H(22) 0.950 no . .
C(24) H(24) 0.950 no . .
C(25) H(25) 0.950 no . .
C(26) H(26) 0.950 no . .
C(27) H(27) 0.950 no . .
C(28) H(28) 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cu(1) Br(1) Cu(1) 73.55(4) yes . . 2_657
Br(1) Cu(1) Br(1) 106.45(4) yes . . 2_657
Br(1) Cu(1) S(1) 108.47(7) yes . . .
Br(1) Cu(1) P(1) 126.62(8) yes . . .
Br(1) Cu(1) S(1) 113.12(7) yes 2_657 . .
Br(1) Cu(1) P(1) 116.52(9) yes 2_657 . .
S(1) Cu(1) P(1) 82.89(7) yes . . .
Cu(1) S(1) C(9) 104.0(3) yes . . .
Cu(1) S(1) C(23) 111.4(2) yes . . .
C(9) S(1) C(23) 102.7(4) yes . . .
Cu(1) P(1) C(1) 109.4(2) yes . . .
Cu(1) P(1) C(11) 124.6(3) yes . . .
Cu(1) P(1) C(17) 112.3(2) yes . . .
C(1) P(1) C(11) 103.5(4) yes . . .
C(1) P(1) C(17) 105.6(3) yes . . .
C(11) P(1) C(17) 99.6(4) yes . . .
P(1) C(1) C(2) 116.6(5) yes . . .
P(1) C(1) C(10) 124.1(6) yes . . .
C(2) C(1) C(10) 119.1(7) yes . . .
C(1) C(2) C(3) 123.8(7) yes . . .
C(2) C(3) C(4) 118.7(8) yes . . .
C(3) C(4) C(5) 121.7(8) yes . . .
C(4) C(5) C(6) 118.6(7) yes . . .
C(4) C(5) C(10) 120.9(6) yes . . .
C(6) C(5) C(10) 120.5(7) yes . . .
C(5) C(6) C(7) 121.8(8) yes . . .
C(6) C(7) C(8) 119.1(7) yes . . .
C(7) C(8) C(9) 121.9(8) yes . . .
S(1) C(9) C(8) 116.9(6) yes . . .
S(1) C(9) C(10) 121.4(5) yes . . .
C(8) C(9) C(10) 121.5(7) yes . . .
C(1) C(10) C(5) 115.8(7) yes . . .
C(1) C(10) C(9) 129.0(7) yes . . .
C(5) C(10) C(9) 115.2(6) yes . . .
P(1) C(11) C(12) 124.8(8) yes . . .
P(1) C(11) C(16) 115.7(7) yes . . .
C(12) C(11) C(16) 119.2(8) yes . . .
C(11) C(12) C(13) 117.8(10) yes . . .
C(12) C(13) C(14) 121.8(9) yes . . .
C(13) C(14) C(15) 122.0(9) yes . . .
C(14) C(15) C(16) 121.4(12) yes . . .
C(11) C(16) C(15) 116.7(10) yes . . .
P(1) C(17) C(18) 118.2(6) yes . . .
P(1) C(17) C(22) 123.2(7) yes . . .
C(18) C(17) C(22) 118.2(8) yes . . .
C(17) C(18) C(19) 121.5(7) yes . . .
C(18) C(19) C(20) 119.8(9) yes . . .
C(19) C(20) C(21) 119.4(9) yes . . .
C(20) C(21) C(22) 120.5(8) yes . . .
C(17) C(22) C(21) 120.4(8) yes . . .
S(1) C(23) C(24) 120.5(7) yes . . .
S(1) C(23) C(28) 120.0(7) yes . . .
C(24) C(23) C(28) 119.4(8) yes . . .
C(23) C(24) C(25) 120.3(9) yes . . .
C(24) C(25) C(26) 118.6(11) yes . . .
C(25) C(26) C(27) 122.1(10) yes . . .
C(26) C(27) C(28) 119.5(10) yes . . .
C(23) C(28) C(27) 119.9(10) yes . . .
C(1) C(2) H(2) 118.1 no . . .
C(3) C(2) H(2) 118.1 no . . .
C(2) C(3) H(3) 120.7 no . . .
C(4) C(3) H(3) 120.7 no . . .
C(3) C(4) H(4) 119.2 no . . .
C(5) C(4) H(4) 119.2 no . . .
C(5) C(6) H(6) 119.1 no . . .
C(7) C(6) H(6) 119.1 no . . .
C(6) C(7) H(7) 120.5 no . . .
C(8) C(7) H(7) 120.5 no . . .
C(7) C(8) H(8) 119.1 no . . .
C(9) C(8) H(8) 119.1 no . . .
C(11) C(12) H(12) 121.1 no . . .
C(13) C(12) H(12) 121.1 no . . .
C(12) C(13) H(13) 119.1 no . . .
C(14) C(13) H(13) 119.1 no . . .
C(13) C(14) H(14) 119.0 no . . .
C(15) C(14) H(14) 119.0 no . . .
C(14) C(15) H(15) 119.3 no . . .
C(16) C(15) H(15) 119.3 no . . .
C(11) C(16) H(16) 121.6 no . . .
C(15) C(16) H(16) 121.6 no . . .
C(17) C(18) H(18) 119.2 no . . .
C(19) C(18) H(18) 119.2 no . . .
C(18) C(19) H(19) 120.1 no . . .
C(20) C(19) H(19) 120.1 no . . .
C(19) C(20) H(20) 120.3 no . . .
C(21) C(20) H(20) 120.3 no . . .
C(20) C(21) H(21) 119.7 no . . .
C(22) C(21) H(21) 119.7 no . . .
C(17) C(22) H(22) 119.8 no . . .
C(21) C(22) H(22) 119.8 no . . .
C(23) C(24) H(24) 119.8 no . . .
C(25) C(24) H(24) 119.8 no . . .
C(24) C(25) H(25) 120.7 no . . .
C(26) C(25) H(25) 120.7 no . . .
C(25) C(26) H(26) 119.0 no . . .
C(27) C(26) H(26) 119.0 no . . .
C(26) C(27) H(27) 120.3 no . . .
C(28) C(27) H(27) 120.3 no . . .
C(23) C(28) H(28) 120.0 no . . .
C(27) C(28) H(28) 120.0 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cu(1) Br(1) Cu(1) S(1) 119.02(7) ? . . 2_657 2_657
Cu(1) Br(1) Cu(1) P(1) -147.39(7) ? . . 2_657 2_657
Cu(1) Br(1) Cu(1) S(1) 122.02(7) ? 2_657 . . .
Cu(1) Br(1) Cu(1) P(1) -143.07(10) ? 2_657 . . .
Br(1) Cu(1) S(1) C(9) -167.1(2) ? . . . .
Br(1) Cu(1) S(1) C(23) -57.2(3) ? . . . .
Br(1) Cu(1) P(1) C(1) -167.6(3) ? . . . .
Br(1) Cu(1) P(1) C(11) 69.5(5) ? . . . .
Br(1) Cu(1) P(1) C(17) -50.6(2) ? . . . .
Br(1) Cu(1) S(1) C(9) -49.2(2) ? 2_657 . . .
Br(1) Cu(1) S(1) C(23) 60.7(3) ? 2_657 . . .
Br(1) Cu(1) P(1) C(1) 52.5(3) ? 2_657 . . .
Br(1) Cu(1) P(1) C(11) -70.4(4) ? 2_657 . . .
Br(1) Cu(1) P(1) C(17) 169.5(2) ? 2_657 . . .
S(1) Cu(1) P(1) C(1) -59.8(3) ? . . . .
S(1) Cu(1) P(1) C(11) 177.2(4) ? . . . .
S(1) Cu(1) P(1) C(17) 57.1(2) ? . . . .
P(1) Cu(1) S(1) C(9) 66.6(2) ? . . . .
P(1) Cu(1) S(1) C(23) 176.5(3) ? . . . .
Cu(1) S(1) C(9) C(8) 136.7(6) ? . . . .
Cu(1) S(1) C(9) C(10) -48.5(7) ? . . . .
Cu(1) S(1) C(23) C(24) 145.8(6) ? . . . .
Cu(1) S(1) C(23) C(28) -31.3(8) ? . . . .
C(9) S(1) C(23) C(24) -103.4(8) ? . . . .
C(9) S(1) C(23) C(28) 79.4(8) ? . . . .
C(23) S(1) C(9) C(8) 20.5(8) ? . . . .
C(23) S(1) C(9) C(10) -164.7(7) ? . . . .
Cu(1) P(1) C(1) C(2) -139.8(6) ? . . . .
Cu(1) P(1) C(1) C(10) 35.2(8) ? . . . .
Cu(1) P(1) C(11) C(12) -126.7(8) ? . . . .
Cu(1) P(1) C(11) C(16) 47.3(9) ? . . . .
Cu(1) P(1) C(17) C(18) 47.3(6) ? . . . .
Cu(1) P(1) C(17) C(22) -139.6(6) ? . . . .
C(1) P(1) C(11) C(12) 107.8(9) ? . . . .
C(1) P(1) C(11) C(16) -78.2(8) ? . . . .
C(11) P(1) C(1) C(2) -5.1(8) ? . . . .
C(11) P(1) C(1) C(10) 169.9(7) ? . . . .
C(1) P(1) C(17) C(18) 166.5(6) ? . . . .
C(1) P(1) C(17) C(22) -20.4(7) ? . . . .
C(17) P(1) C(1) C(2) 99.1(7) ? . . . .
C(17) P(1) C(1) C(10) -85.9(7) ? . . . .
C(11) P(1) C(17) C(18) -86.4(6) ? . . . .
C(11) P(1) C(17) C(22) 86.6(7) ? . . . .
C(17) P(1) C(11) C(12) -0.9(9) ? . . . .
C(17) P(1) C(11) C(16) 173.0(8) ? . . . .
P(1) C(1) C(2) C(3) 174.8(7) ? . . . .
P(1) C(1) C(10) C(5) -173.1(6) ? . . . .
P(1) C(1) C(10) C(9) 6.5(13) ? . . . .
C(2) C(1) C(10) C(5) 1.8(12) ? . . . .
C(2) C(1) C(10) C(9) -178.6(9) ? . . . .
C(10) C(1) C(2) C(3) -0.5(13) ? . . . .
C(1) C(2) C(3) C(4) -2.2(15) ? . . . .
C(2) C(3) C(4) C(5) 3.5(14) ? . . . .
C(3) C(4) C(5) C(6) 177.9(9) ? . . . .
C(3) C(4) C(5) C(10) -2.1(14) ? . . . .
C(4) C(5) C(6) C(7) -178.7(9) ? . . . .
C(4) C(5) C(10) C(1) -0.6(12) ? . . . .
C(4) C(5) C(10) C(9) 179.7(7) ? . . . .
C(6) C(5) C(10) C(1) 179.4(8) ? . . . .
C(6) C(5) C(10) C(9) -0.2(9) ? . . . .
C(10) C(5) C(6) C(7) 1.2(14) ? . . . .
C(5) C(6) C(7) C(8) -0.6(13) ? . . . .
C(6) C(7) C(8) C(9) -1.1(14) ? . . . .
C(7) C(8) C(9) S(1) 177.0(7) ? . . . .
C(7) C(8) C(9) C(10) 2.1(14) ? . . . .
S(1) C(9) C(10) C(1) 4.4(13) ? . . . .
S(1) C(9) C(10) C(5) -176.0(6) ? . . . .
C(8) C(9) C(10) C(1) 179.0(9) ? . . . .
C(8) C(9) C(10) C(5) -1.4(12) ? . . . .
P(1) C(11) C(12) C(13) -177.3(8) ? . . . .
P(1) C(11) C(16) C(15) 177.3(8) ? . . . .
C(12) C(11) C(16) C(15) -8.4(15) ? . . . .
C(16) C(11) C(12) C(13) 9.0(16) ? . . . .
C(11) C(12) C(13) C(14) -1.1(16) ? . . . .
C(12) C(13) C(14) C(15) -7.9(15) ? . . . .
C(13) C(14) C(15) C(16) 8.5(17) ? . . . .
C(14) C(15) C(16) C(11) -0.2(14) ? . . . .
P(1) C(17) C(18) C(19) 170.4(6) ? . . . .
P(1) C(17) C(22) C(21) -171.6(6) ? . . . .
C(18) C(17) C(22) C(21) 1.5(11) ? . . . .
C(22) C(17) C(18) C(19) -3.0(12) ? . . . .
C(17) C(18) C(19) C(20) 1.2(12) ? . . . .
C(18) C(19) C(20) C(21) 2.1(12) ? . . . .
C(19) C(20) C(21) C(22) -3.6(12) ? . . . .
C(20) C(21) C(22) C(17) 1.8(12) ? . . . .
S(1) C(23) C(24) C(25) -176.7(7) ? . . . .
S(1) C(23) C(28) C(27) -179.9(6) ? . . . .
C(24) C(23) C(28) C(27) 2.9(14) ? . . . .
C(28) C(23) C(24) C(25) 0.5(11) ? . . . .
C(23) C(24) C(25) C(26) -2.0(15) ? . . . .
C(24) C(25) C(26) C(27) 0.1(14) ? . . . .
C(25) C(26) C(27) C(28) 3.2(18) ? . . . .
C(26) C(27) C(28) C(23) -4.7(16) ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
C(6) C(8) 3.560(14) ? . 2_666
C(7) C(8) 3.510(13) ? . 2_666
C(7) C(9) 3.582(12) ? . 2_666
C(8) C(6) 3.560(14) ? . 2_666
C(8) C(7) 3.510(13) ? . 2_666
C(9) C(7) 3.582(12) ? . 2_666
C(24) C(24) 3.382(14) ? . 2_667
C(24) C(25) 3.569(15) ? . 2_667
C(25) C(24) 3.569(15) ? . 2_667
Br(1) H(3) 3.169 ? . 1_556
Br(1) H(4) 3.064 ? . 1_556
Br(1) H(19) 3.397 ? . 2_757
Br(1) H(25) 2.967 ? . 2_667
S(1) H(25) 3.459 ? . 2_667
C(2) H(12) 3.262 ? . 2_756
C(2) H(13) 3.529 ? . 2_756
C(3) H(12) 2.941 ? . 2_756
C(3) H(13) 3.219 ? . 2_756
C(4) H(13) 3.230 ? . 2_756
C(4) H(16) 3.389 ? . 2_656
C(4) H(24) 3.454 ? . 2_666
C(5) H(8) 3.581 ? . 2_666
C(5) H(13) 3.504 ? . 2_756
C(6) H(8) 3.453 ? . 2_666
C(6) H(15) 3.334 ? . 2_656
C(6) H(16) 3.368 ? . 2_656
C(6) H(21) 3.442 ? . 1_455
C(6) H(24) 3.291 ? . 2_666
C(7) H(13) 3.592 ? . 1_465
C(7) H(14) 3.077 ? . 1_465
C(7) H(20) 3.194 ? . 1_455
C(7) H(21) 3.212 ? . 1_455
C(8) H(13) 3.280 ? . 1_465
C(8) H(14) 3.147 ? . 1_465
C(8) H(20) 2.901 ? . 1_455
C(9) H(7) 3.492 ? . 2_666
C(9) H(20) 3.348 ? . 1_455
C(12) H(3) 3.484 ? . 2_756
C(12) H(22) 3.319 ? . 2_756
C(13) H(7) 3.506 ? . 1_645
C(13) H(8) 3.170 ? . 1_645
C(13) H(22) 2.915 ? . 2_756
C(14) H(7) 3.268 ? . 1_645
C(14) H(8) 3.282 ? . 1_645
C(14) H(20) 3.370 ? . 1_545
C(14) H(21) 3.176 ? . 2_756
C(14) H(22) 3.236 ? . 2_756
C(15) H(6) 2.940 ? . 2_656
C(15) H(21) 3.227 ? . 2_756
C(16) H(4) 3.412 ? . 2_656
C(16) H(6) 2.951 ? . 2_656
C(18) H(18) 3.548 ? . 2_757
C(18) H(19) 3.576 ? . 2_757
C(18) H(25) 3.595 ? . 2_667
C(18) H(26) 3.284 ? . 2_667
C(19) H(3) 3.576 ? . 2_756
C(19) H(18) 3.380 ? . 2_757
C(19) H(26) 2.886 ? . 2_667
C(19) H(28) 3.391 ? . 1_655
C(20) H(3) 3.035 ? . 2_756
C(20) H(14) 2.872 ? . 1_565
C(20) H(15) 3.493 ? . 1_565
C(20) H(26) 3.537 ? . 2_667
C(20) H(28) 3.356 ? . 1_655
C(21) H(2) 3.176 ? . 2_756
C(21) H(3) 3.114 ? . 2_756
C(21) H(14) 3.100 ? . 1_565
C(21) H(15) 3.494 ? . 1_565
C(22) H(2) 3.316 ? . 2_756
C(22) H(7) 3.348 ? . 2_666
C(23) H(25) 3.566 ? . 2_667
C(24) H(4) 3.500 ? . 2_666
C(24) H(6) 3.490 ? . 2_666
C(24) H(13) 3.444 ? . 1_465
C(24) H(24) 3.397 ? . 2_667
C(25) H(13) 3.332 ? . 1_465
C(25) H(24) 3.394 ? . 2_667
C(26) H(13) 3.582 ? . 1_465
C(26) H(27) 3.147 ? . 2_567
C(27) H(19) 3.536 ? . 1_455
C(27) H(26) 3.455 ? . 2_567
C(27) H(27) 3.205 ? . 2_567
C(28) H(19) 3.414 ? . 1_455
C(28) H(20) 3.090 ? . 1_455
H(2) C(21) 3.176 ? . 2_756
H(2) C(22) 3.316 ? . 2_756
H(2) H(12) 3.225 ? . 2_756
H(2) H(21) 2.989 ? . 2_756
H(2) H(22) 3.211 ? . 2_756
H(3) Br(1) 3.169 ? . 1_554
H(3) C(12) 3.484 ? . 2_756
H(3) C(19) 3.576 ? . 2_756
H(3) C(20) 3.035 ? . 2_756
H(3) C(21) 3.114 ? . 2_756
H(3) H(12) 2.652 ? . 2_756
H(3) H(13) 3.519 ? . 2_756
H(3) H(20) 3.166 ? . 2_756
H(3) H(21) 3.337 ? . 2_756
H(4) Br(1) 3.064 ? . 1_554
H(4) C(16) 3.412 ? . 2_656
H(4) C(24) 3.500 ? . 2_666
H(4) H(13) 3.576 ? . 2_756
H(4) H(16) 2.593 ? . 2_656
H(4) H(24) 2.878 ? . 2_666
H(4) H(25) 3.405 ? . 2_666
H(6) C(15) 2.940 ? . 2_656
H(6) C(16) 2.951 ? . 2_656
H(6) C(24) 3.490 ? . 2_666
H(6) H(15) 2.524 ? . 2_656
H(6) H(16) 2.571 ? . 2_656
H(6) H(21) 3.475 ? . 1_455
H(6) H(24) 2.674 ? . 2_666
H(7) C(9) 3.492 ? . 2_666
H(7) C(13) 3.506 ? . 1_465
H(7) C(14) 3.268 ? . 1_465
H(7) C(22) 3.348 ? . 2_666
H(7) H(13) 3.141 ? . 1_465
H(7) H(14) 2.606 ? . 1_465
H(7) H(15) 3.333 ? . 2_656
H(7) H(20) 3.425 ? . 1_455
H(7) H(21) 3.096 ? . 1_455
H(7) H(22) 2.966 ? . 2_666
H(8) C(5) 3.581 ? . 2_666
H(8) C(6) 3.453 ? . 2_666
H(8) C(13) 3.170 ? . 1_465
H(8) C(14) 3.282 ? . 1_465
H(8) H(13) 2.482 ? . 1_465
H(8) H(14) 2.735 ? . 1_465
H(8) H(20) 2.965 ? . 1_455
H(12) C(2) 3.262 ? . 2_756
H(12) C(3) 2.941 ? . 2_756
H(12) H(2) 3.225 ? . 2_756
H(12) H(3) 2.652 ? . 2_756
H(13) C(2) 3.529 ? . 2_756
H(13) C(3) 3.219 ? . 2_756
H(13) C(4) 3.230 ? . 2_756
H(13) C(5) 3.504 ? . 2_756
H(13) C(7) 3.592 ? . 1_645
H(13) C(8) 3.280 ? . 1_645
H(13) C(24) 3.444 ? . 1_645
H(13) C(25) 3.332 ? . 1_645
H(13) C(26) 3.582 ? . 1_645
H(13) H(3) 3.519 ? . 2_756
H(13) H(4) 3.576 ? . 2_756
H(13) H(7) 3.141 ? . 1_645
H(13) H(8) 2.482 ? . 1_645
H(13) H(22) 2.984 ? . 2_756
H(13) H(25) 3.586 ? . 1_645
H(14) C(7) 3.077 ? . 1_645
H(14) C(8) 3.147 ? . 1_645
H(14) C(20) 2.872 ? . 1_545
H(14) C(21) 3.100 ? . 1_545
H(14) H(7) 2.606 ? . 1_645
H(14) H(8) 2.735 ? . 1_645
H(14) H(20) 2.536 ? . 1_545
H(14) H(21) 2.911 ? . 1_545
H(14) H(21) 3.245 ? . 2_756
H(14) H(22) 3.397 ? . 2_756
H(15) C(6) 3.334 ? . 2_656
H(15) C(20) 3.493 ? . 1_545
H(15) C(21) 3.494 ? . 1_545
H(15) H(6) 2.524 ? . 2_656
H(15) H(7) 3.333 ? . 2_656
H(15) H(21) 3.444 ? . 2_756
H(16) C(4) 3.389 ? . 2_656
H(16) C(6) 3.368 ? . 2_656
H(16) H(4) 2.593 ? . 2_656
H(16) H(6) 2.571 ? . 2_656
H(16) H(24) 3.254 ? . 1_545
H(18) C(18) 3.548 ? . 2_757
H(18) C(19) 3.380 ? . 2_757
H(18) H(18) 3.135 ? . 2_757
H(18) H(19) 2.805 ? . 2_757
H(18) H(25) 3.164 ? . 2_667
H(18) H(26) 3.372 ? . 2_667
H(19) Br(1) 3.397 ? . 2_757
H(19) C(18) 3.576 ? . 2_757
H(19) C(27) 3.536 ? . 1_655
H(19) C(28) 3.414 ? . 1_655
H(19) H(18) 2.805 ? . 2_757
H(19) H(26) 2.713 ? . 2_667
H(19) H(27) 3.008 ? . 1_655
H(19) H(28) 2.783 ? . 1_655
H(20) C(7) 3.194 ? . 1_655
H(20) C(8) 2.901 ? . 1_655
H(20) C(9) 3.348 ? . 1_655
H(20) C(14) 3.370 ? . 1_565
H(20) C(28) 3.090 ? . 1_655
H(20) H(3) 3.166 ? . 2_756
H(20) H(7) 3.425 ? . 1_655
H(20) H(8) 2.965 ? . 1_655
H(20) H(14) 2.536 ? . 1_565
H(20) H(28) 2.711 ? . 1_655
H(21) C(6) 3.442 ? . 1_655
H(21) C(7) 3.212 ? . 1_655
H(21) C(14) 3.176 ? . 2_756
H(21) C(15) 3.227 ? . 2_756
H(21) H(2) 2.989 ? . 2_756
H(21) H(3) 3.337 ? . 2_756
H(21) H(6) 3.475 ? . 1_655
H(21) H(7) 3.096 ? . 1_655
H(21) H(14) 2.911 ? . 1_565
H(21) H(14) 3.245 ? . 2_756
H(21) H(15) 3.444 ? . 2_756
H(22) C(12) 3.319 ? . 2_756
H(22) C(13) 2.915 ? . 2_756
H(22) C(14) 3.236 ? . 2_756
H(22) H(2) 3.211 ? . 2_756
H(22) H(7) 2.966 ? . 2_666
H(22) H(13) 2.984 ? . 2_756
H(22) H(14) 3.397 ? . 2_756
H(24) C(4) 3.454 ? . 2_666
H(24) C(6) 3.291 ? . 2_666
H(24) C(24) 3.397 ? . 2_667
H(24) C(25) 3.394 ? . 2_667
H(24) H(4) 2.878 ? . 2_666
H(24) H(6) 2.674 ? . 2_666
H(24) H(16) 3.254 ? . 1_565
H(25) Br(1) 2.967 ? . 2_667
H(25) S(1) 3.459 ? . 2_667
H(25) C(18) 3.595 ? . 2_667
H(25) C(23) 3.566 ? . 2_667
H(25) H(4) 3.405 ? . 2_666
H(25) H(13) 3.586 ? . 1_465
H(25) H(18) 3.164 ? . 2_667
H(26) C(18) 3.284 ? . 2_667
H(26) C(19) 2.886 ? . 2_667
H(26) C(20) 3.537 ? . 2_667
H(26) C(27) 3.455 ? . 2_567
H(26) H(18) 3.372 ? . 2_667
H(26) H(19) 2.713 ? . 2_667
H(26) H(27) 2.658 ? . 2_567
H(27) C(26) 3.147 ? . 2_567
H(27) C(27) 3.205 ? . 2_567
H(27) H(19) 3.008 ? . 1_455
H(27) H(26) 2.658 ? . 2_567
H(27) H(27) 2.758 ? . 2_567
H(28) C(19) 3.391 ? . 1_455
H(28) C(20) 3.356 ? . 1_455
H(28) H(19) 2.783 ? . 1_455
H(28) H(20) 2.711 ? . 1_455
S(1) P(1) 3.089(3) ? . .

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================

# End of CIF

#==============================================================================

# Attachment '3.cif'

data___FKDW107B-1
_database_code_depnum_ccdc_archive 'CCDC 737038'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C56 H42 Cu2 I2 P2 S2 '
_chemical_formula_moiety         'C56 H42 Cu2 I2 P2 S2 '
_chemical_formula_weight         1221.92
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z

#------------------------------------------------------------------------------

_cell_length_a                   10.3416(17)
_cell_length_b                   10.6256(13)
_cell_length_c                   11.988(2)
_cell_angle_alpha                73.87(2)
_cell_angle_beta                 77.76(2)
_cell_angle_gamma                73.326(18)
_cell_volume                     1199.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4686
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      26.3
_cell_measurement_temperature    125.1

#------------------------------------------------------------------------------

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604.00
_exptl_absorpt_coefficient_mu    2.366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_T_max  0.808

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.63
_diffrn_reflns_number            13313
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_theta_max         26.42
_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        26.42
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^.
R-factor (gt) are based on F. The threshold expression of
F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).
;
_reflns_number_total             4756
_reflns_number_gt                4431
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.1592
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         4756
_refine_ls_number_parameters     290
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^)+(0.0479P)^2^+4.3974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/su_max          0.0080
_refine_diff_density_max         1.12
_refine_diff_density_min         -1.38
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cu Cu 0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.474 1.812
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I(1) I 0.88119(5) 0.45966(5) -0.10874(4) 0.03918(16) Uani 1.00 1 d . . .
Cu(1) Cu 0.91709(9) 0.44288(9) 0.10200(8) 0.0385(2) Uani 1.00 1 d . . .
S(1) S 0.9493(2) 0.2048(2) 0.20390(17) 0.0401(4) Uani 1.00 1 d . . .
P(1) P 0.7494(2) 0.4653(2) 0.25419(17) 0.0362(4) Uani 1.00 1 d . . .
C(1) C 0.8233(7) 0.3995(7) 0.3926(6) 0.0390(16) Uani 1.00 1 d . . .
C(2) C 0.7686(8) 0.4725(7) 0.4790(6) 0.0443(18) Uani 1.00 1 d . . .
C(3) C 0.8205(9) 0.4455(8) 0.5822(7) 0.051(2) Uani 1.00 1 d . . .
C(4) C 0.9314(8) 0.3395(8) 0.6031(7) 0.049(2) Uani 1.00 1 d . . .
C(5) C 0.9903(8) 0.2576(8) 0.5212(6) 0.0425(17) Uani 1.00 1 d . . .
C(6) C 1.1017(8) 0.1465(8) 0.5518(7) 0.0465(19) Uani 1.00 1 d . . .
C(7) C 1.1619(8) 0.0612(8) 0.4799(6) 0.0470(19) Uani 1.00 1 d . . .
C(8) C 1.1125(7) 0.0856(7) 0.3730(6) 0.0400(17) Uani 1.00 1 d . . .
C(9) C 1.0065(7) 0.1920(7) 0.3397(6) 0.0354(15) Uani 1.00 1 d . . .
C(10) C 0.9378(7) 0.2853(7) 0.4123(6) 0.0356(15) Uani 1.00 1 d . . .
C(11) C 0.6243(7) 0.3683(7) 0.2678(6) 0.0380(16) Uani 1.00 1 d . . .
C(12) C 0.5665(8) 0.3006(8) 0.3754(7) 0.0467(19) Uani 1.00 1 d . . .
C(13) C 0.4622(9) 0.2414(8) 0.3789(7) 0.051(2) Uani 1.00 1 d . . .
C(14) C 0.4127(9) 0.2513(8) 0.2773(7) 0.050(2) Uani 1.00 1 d . . .
C(15) C 0.4737(8) 0.3150(8) 0.1699(7) 0.0465(19) Uani 1.00 1 d . . .
C(16) C 0.5785(7) 0.3736(7) 0.1650(6) 0.0419(17) Uani 1.00 1 d . . .
C(17) C 0.6405(8) 0.6308(7) 0.2682(6) 0.0417(17) Uani 1.00 1 d . . .
C(18) C 0.7034(9) 0.7336(8) 0.2585(7) 0.053(2) Uani 1.00 1 d . . .
C(19) C 0.6236(10) 0.8613(9) 0.2709(8) 0.061(2) Uani 1.00 1 d . . .
C(20) C 0.4818(9) 0.8850(8) 0.2925(7) 0.052(2) Uani 1.00 1 d . . .
C(21) C 0.4191(9) 0.7877(9) 0.2960(8) 0.058(2) Uani 1.00 1 d . . .
C(22) C 0.4982(8) 0.6579(8) 0.2856(7) 0.049(2) Uani 1.00 1 d . . .
C(23) C 1.0918(8) 0.1043(7) 0.1290(6) 0.0399(17) Uani 1.00 1 d . . .
C(24) C 1.2060(8) 0.1524(8) 0.0782(7) 0.049(2) Uani 1.00 1 d . . .
C(25) C 1.3140(9) 0.0758(9) 0.0175(8) 0.059(2) Uani 1.00 1 d . . .
C(26) C 1.3055(11) -0.0475(10) 0.0069(9) 0.068(2) Uani 1.00 1 d . . .
C(27) C 1.1907(11) -0.0944(9) 0.0549(9) 0.065(2) Uani 1.00 1 d . . .
C(28) C 1.0825(9) -0.0203(8) 0.1197(7) 0.052(2) Uani 1.00 1 d . . .
H(1) H 0.6907 0.5455 0.4659 0.053 Uiso 1.00 1 c R . .
H(2) H 0.7800 0.4994 0.6378 0.061 Uiso 1.00 1 c R . .
H(3) H 0.9695 0.3206 0.6732 0.059 Uiso 1.00 1 c R . .
H(4) H 1.1345 0.1318 0.6237 0.056 Uiso 1.00 1 c R . .
H(5) H 1.2359 -0.0136 0.5010 0.056 Uiso 1.00 1 c R . .
H(6) H 1.1544 0.0259 0.3225 0.048 Uiso 1.00 1 c R . .
H(7) H 0.5983 0.2951 0.4457 0.056 Uiso 1.00 1 c R . .
H(8) H 0.4242 0.1933 0.4518 0.062 Uiso 1.00 1 c R . .
H(9) H 0.3377 0.2149 0.2811 0.060 Uiso 1.00 1 c R . .
H(10) H 0.4431 0.3183 0.0996 0.056 Uiso 1.00 1 c R . .
H(11) H 0.6195 0.4175 0.0914 0.050 Uiso 1.00 1 c R . .
H(12) H 0.8000 0.7173 0.2435 0.063 Uiso 1.00 1 c R . .
H(13) H 0.6660 0.9318 0.2646 0.073 Uiso 1.00 1 c R . .
H(14) H 0.4284 0.9704 0.3049 0.062 Uiso 1.00 1 c R . .
H(15) H 0.3224 0.8068 0.3055 0.070 Uiso 1.00 1 c R . .
H(16) H 0.4545 0.5888 0.2904 0.059 Uiso 1.00 1 c R . .
H(17) H 1.2105 0.2380 0.0850 0.059 Uiso 1.00 1 c R . .
H(18) H 1.3937 0.1077 -0.0168 0.071 Uiso 1.00 1 c R . .
H(19) H 1.3803 -0.1006 -0.0343 0.081 Uiso 1.00 1 c R . .
H(20) H 1.1849 -0.1777 0.0439 0.079 Uiso 1.00 1 c R . .
H(21) H 1.0045 -0.0541 0.1565 0.063 Uiso 1.00 1 c R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I(1) 0.0391(2) 0.0504(3) 0.0338(3) -0.0143(2) -0.0040(2) -0.0161(2)
Cu(1) 0.0356(5) 0.0469(5) 0.0338(5) -0.0078(4) -0.0046(3) -0.0131(4)
S(1) 0.0397(10) 0.0471(10) 0.0359(10) -0.0089(8) -0.0051(8) -0.0151(8)
P(1) 0.0318(9) 0.0436(10) 0.0326(10) -0.0054(8) -0.0024(7) -0.0131(8)
C(1) 0.030(3) 0.051(4) 0.033(4) -0.005(3) -0.000(2) -0.014(3)
C(2) 0.042(4) 0.045(4) 0.039(4) 0.007(3) -0.005(3) -0.019(3)
C(3) 0.053(5) 0.063(5) 0.042(4) -0.004(4) -0.009(3) -0.030(4)
C(4) 0.048(4) 0.067(5) 0.035(4) -0.013(4) -0.006(3) -0.018(3)
C(5) 0.038(4) 0.058(4) 0.034(4) -0.015(3) -0.002(3) -0.014(3)
C(6) 0.042(4) 0.058(4) 0.039(4) -0.006(3) -0.011(3) -0.012(3)
C(7) 0.047(4) 0.046(4) 0.040(4) -0.005(3) -0.006(3) -0.005(3)
C(8) 0.038(4) 0.040(3) 0.038(4) -0.006(3) -0.001(3) -0.010(3)
C(9) 0.034(3) 0.043(3) 0.032(3) -0.010(3) 0.000(2) -0.014(3)
C(10) 0.030(3) 0.043(3) 0.034(3) -0.010(3) -0.006(2) -0.005(3)
C(11) 0.029(3) 0.046(4) 0.037(4) -0.004(3) -0.000(2) -0.016(3)
C(12) 0.040(4) 0.046(4) 0.052(5) -0.007(3) -0.002(3) -0.015(3)
C(13) 0.056(5) 0.046(4) 0.052(5) -0.018(4) -0.001(4) -0.012(3)
C(14) 0.050(5) 0.043(4) 0.060(5) -0.014(3) 0.002(4) -0.020(4)
C(15) 0.041(4) 0.051(4) 0.055(5) -0.007(3) -0.012(3) -0.024(4)
C(16) 0.037(4) 0.049(4) 0.039(4) -0.004(3) -0.005(3) -0.018(3)
C(17) 0.043(4) 0.046(4) 0.034(4) -0.008(3) -0.000(3) -0.011(3)
C(18) 0.047(5) 0.057(5) 0.053(5) -0.004(4) -0.008(4) -0.021(4)
C(19) 0.066(6) 0.053(5) 0.068(6) -0.009(4) -0.016(4) -0.020(4)
C(20) 0.052(5) 0.047(4) 0.055(5) -0.003(3) -0.006(4) -0.020(4)
C(21) 0.048(5) 0.057(5) 0.067(6) 0.003(4) -0.007(4) -0.026(4)
C(22) 0.033(4) 0.046(4) 0.065(5) -0.002(3) 0.004(3) -0.022(4)
C(23) 0.053(4) 0.036(3) 0.035(4) -0.010(3) -0.007(3) -0.013(3)
C(24) 0.045(4) 0.045(4) 0.058(5) -0.006(3) -0.001(3) -0.024(4)
C(25) 0.049(5) 0.063(5) 0.062(5) -0.002(4) 0.003(4) -0.030(4)
C(26) 0.067(6) 0.066(6) 0.075(6) -0.011(5) 0.002(5) -0.037(5)
C(27) 0.081(7) 0.044(4) 0.077(6) -0.008(4) -0.007(5) -0.033(4)
C(28) 0.062(5) 0.047(4) 0.054(5) -0.012(4) -0.010(4) -0.021(4)

#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR92
_computing_structure_refinement  SHELXL
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
I(1) Cu(1) 2.5809(11) yes . .
I(1) Cu(1) 2.6055(12) yes . 2_765
Cu(1) S(1) 2.444(2) yes . .
Cu(1) P(1) 2.248(2) yes . .
S(1) C(9) 1.805(8) yes . .
S(1) C(23) 1.786(7) yes . .
P(1) C(1) 1.847(8) yes . .
P(1) C(11) 1.828(9) yes . .
P(1) C(17) 1.827(7) yes . .
C(1) C(2) 1.393(11) yes . .
C(1) C(10) 1.437(9) yes . .
C(2) C(3) 1.377(12) yes . .
C(3) C(4) 1.368(11) yes . .
C(4) C(5) 1.418(12) yes . .
C(5) C(6) 1.418(10) yes . .
C(5) C(10) 1.443(11) yes . .
C(6) C(7) 1.355(12) yes . .
C(7) C(8) 1.409(12) yes . .
C(8) C(9) 1.365(9) yes . .
C(9) C(10) 1.434(10) yes . .
C(11) C(12) 1.394(10) yes . .
C(11) C(16) 1.393(12) yes . .
C(12) C(13) 1.384(14) yes . .
C(13) C(14) 1.384(14) yes . .
C(14) C(15) 1.389(11) yes . .
C(15) C(16) 1.380(13) yes . .
C(17) C(18) 1.391(14) yes . .
C(17) C(22) 1.398(11) yes . .
C(18) C(19) 1.401(12) yes . .
C(19) C(20) 1.394(13) yes . .
C(20) C(21) 1.356(15) yes . .
C(21) C(22) 1.411(11) yes . .
C(23) C(24) 1.376(12) yes . .
C(23) C(28) 1.391(13) yes . .
C(24) C(25) 1.379(12) yes . .
C(25) C(26) 1.379(16) yes . .
C(26) C(27) 1.371(16) yes . .
C(27) C(28) 1.393(12) yes . .
C(2) H(1) 0.950 no . .
C(3) H(2) 0.950 no . .
C(4) H(3) 0.950 no . .
C(6) H(4) 0.950 no . .
C(7) H(5) 0.950 no . .
C(8) H(6) 0.950 no . .
C(12) H(7) 0.950 no . .
C(13) H(8) 0.950 no . .
C(14) H(9) 0.950 no . .
C(15) H(10) 0.950 no . .
C(16) H(11) 0.950 no . .
C(18) H(12) 0.950 no . .
C(19) H(13) 0.950 no . .
C(20) H(14) 0.950 no . .
C(21) H(15) 0.950 no . .
C(22) H(16) 0.950 no . .
C(24) H(17) 0.950 no . .
C(25) H(18) 0.950 no . .
C(26) H(19) 0.950 no . .
C(27) H(20) 0.950 no . .
C(28) H(21) 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cu(1) I(1) Cu(1) 66.85(3) yes . . 2_765
I(1) Cu(1) I(1) 113.15(3) yes . . 2_765
I(1) Cu(1) S(1) 106.70(6) yes . . .
I(1) Cu(1) P(1) 125.01(7) yes . . .
I(1) Cu(1) S(1) 112.15(6) yes 2_765 . .
I(1) Cu(1) P(1) 113.00(7) yes 2_765 . .
S(1) Cu(1) P(1) 81.52(7) yes . . .
Cu(1) S(1) C(9) 105.3(2) yes . . .
Cu(1) S(1) C(23) 110.2(2) yes . . .
C(9) S(1) C(23) 103.2(3) yes . . .
Cu(1) P(1) C(1) 109.4(2) yes . . .
Cu(1) P(1) C(11) 113.6(2) yes . . .
Cu(1) P(1) C(17) 121.3(2) yes . . .
C(1) P(1) C(11) 105.4(3) yes . . .
C(1) P(1) C(17) 103.5(3) yes . . .
C(11) P(1) C(17) 102.1(3) yes . . .
P(1) C(1) C(2) 116.6(5) yes . . .
P(1) C(1) C(10) 124.1(6) yes . . .
C(2) C(1) C(10) 119.1(7) yes . . .
C(1) C(2) C(3) 124.1(6) yes . . .
C(2) C(3) C(4) 118.7(8) yes . . .
C(3) C(4) C(5) 120.7(8) yes . . .
C(4) C(5) C(6) 117.1(7) yes . . .
C(4) C(5) C(10) 121.3(6) yes . . .
C(6) C(5) C(10) 121.7(7) yes . . .
C(5) C(6) C(7) 120.9(8) yes . . .
C(6) C(7) C(8) 118.6(6) yes . . .
C(7) C(8) C(9) 122.3(7) yes . . .
S(1) C(9) C(8) 117.1(6) yes . . .
S(1) C(9) C(10) 121.1(5) yes . . .
C(8) C(9) C(10) 121.8(7) yes . . .
C(1) C(10) C(5) 116.2(7) yes . . .
C(1) C(10) C(9) 129.1(7) yes . . .
C(5) C(10) C(9) 114.7(6) yes . . .
P(1) C(11) C(12) 123.2(7) yes . . .
P(1) C(11) C(16) 116.9(5) yes . . .
C(12) C(11) C(16) 119.7(8) yes . . .
C(11) C(12) C(13) 119.5(8) yes . . .
C(12) C(13) C(14) 120.8(7) yes . . .
C(13) C(14) C(15) 119.5(9) yes . . .
C(14) C(15) C(16) 120.2(9) yes . . .
C(11) C(16) C(15) 120.1(7) yes . . .
P(1) C(17) C(18) 117.9(6) yes . . .
P(1) C(17) C(22) 122.6(7) yes . . .
C(18) C(17) C(22) 119.4(7) yes . . .
C(17) C(18) C(19) 119.7(8) yes . . .
C(18) C(19) C(20) 120.0(10) yes . . .
C(19) C(20) C(21) 120.8(8) yes . . .
C(20) C(21) C(22) 119.7(8) yes . . .
C(17) C(22) C(21) 120.2(9) yes . . .
S(1) C(23) C(24) 120.1(6) yes . . .
S(1) C(23) C(28) 118.6(6) yes . . .
C(24) C(23) C(28) 121.2(7) yes . . .
C(23) C(24) C(25) 119.7(9) yes . . .
C(24) C(25) C(26) 119.6(9) yes . . .
C(25) C(26) C(27) 120.9(9) yes . . .
C(26) C(27) C(28) 120.2(10) yes . . .
C(23) C(28) C(27) 118.3(9) yes . . .
C(1) C(2) H(1) 118.0 no . . .
C(3) C(2) H(1) 118.0 no . . .
C(2) C(3) H(2) 120.7 no . . .
C(4) C(3) H(2) 120.7 no . . .
C(3) C(4) H(3) 119.7 no . . .
C(5) C(4) H(3) 119.7 no . . .
C(5) C(6) H(4) 119.5 no . . .
C(7) C(6) H(4) 119.5 no . . .
C(6) C(7) H(5) 120.7 no . . .
C(8) C(7) H(5) 120.7 no . . .
C(7) C(8) H(6) 118.8 no . . .
C(9) C(8) H(6) 118.8 no . . .
C(11) C(12) H(7) 120.3 no . . .
C(13) C(12) H(7) 120.3 no . . .
C(12) C(13) H(8) 119.6 no . . .
C(14) C(13) H(8) 119.6 no . . .
C(13) C(14) H(9) 120.2 no . . .
C(15) C(14) H(9) 120.3 no . . .
C(14) C(15) H(10) 119.9 no . . .
C(16) C(15) H(10) 119.9 no . . .
C(11) C(16) H(11) 119.9 no . . .
C(15) C(16) H(11) 119.9 no . . .
C(17) C(18) H(12) 120.2 no . . .
C(19) C(18) H(12) 120.2 no . . .
C(18) C(19) H(13) 120.0 no . . .
C(20) C(19) H(13) 120.0 no . . .
C(19) C(20) H(14) 119.6 no . . .
C(21) C(20) H(14) 119.6 no . . .
C(20) C(21) H(15) 120.1 no . . .
C(22) C(21) H(15) 120.1 no . . .
C(17) C(22) H(16) 119.9 no . . .
C(21) C(22) H(16) 119.9 no . . .
C(23) C(24) H(17) 120.1 no . . .
C(25) C(24) H(17) 120.1 no . . .
C(24) C(25) H(18) 120.2 no . . .
C(26) C(25) H(18) 120.2 no . . .
C(25) C(26) H(19) 119.5 no . . .
C(27) C(26) H(19) 119.5 no . . .
C(26) C(27) H(20) 119.9 no . . .
C(28) C(27) H(20) 119.9 no . . .
C(23) C(28) H(21) 120.9 no . . .
C(27) C(28) H(21) 120.9 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cu(1) I(1) Cu(1) S(1) -120.77(6) ? . . 2_765 2_765
Cu(1) I(1) Cu(1) P(1) 149.23(6) ? . . 2_765 2_765
Cu(1) I(1) Cu(1) S(1) -123.81(6) ? 2_765 . . .
Cu(1) I(1) Cu(1) P(1) 144.91(8) ? 2_765 . . .
I(1) Cu(1) S(1) C(9) 169.2(2) ? . . . .
I(1) Cu(1) S(1) C(23) 58.5(3) ? . . . .
I(1) Cu(1) P(1) C(1) 164.3(3) ? . . . .
I(1) Cu(1) P(1) C(11) 46.8(2) ? . . . .
I(1) Cu(1) P(1) C(17) -75.5(3) ? . . . .
I(1) Cu(1) S(1) C(9) 44.7(2) ? 2_765 . . .
I(1) Cu(1) S(1) C(23) -65.9(3) ? 2_765 . . .
I(1) Cu(1) P(1) C(1) -50.7(3) ? 2_765 . . .
I(1) Cu(1) P(1) C(11) -168.3(2) ? 2_765 . . .
I(1) Cu(1) P(1) C(17) 69.5(3) ? 2_765 . . .
S(1) Cu(1) P(1) C(1) 59.8(3) ? . . . .
S(1) Cu(1) P(1) C(11) -57.7(2) ? . . . .
S(1) Cu(1) P(1) C(17) -180.0(2) ? . . . .
P(1) Cu(1) S(1) C(9) -66.7(2) ? . . . .
P(1) Cu(1) S(1) C(23) -177.4(3) ? . . . .
Cu(1) S(1) C(9) C(8) -135.9(5) ? . . . .
Cu(1) S(1) C(9) C(10) 47.8(6) ? . . . .
Cu(1) S(1) C(23) C(24) 37.3(7) ? . . . .
Cu(1) S(1) C(23) C(28) -140.4(5) ? . . . .
C(9) S(1) C(23) C(24) -74.7(7) ? . . . .
C(9) S(1) C(23) C(28) 107.6(7) ? . . . .
C(23) S(1) C(9) C(8) -20.3(7) ? . . . .
C(23) S(1) C(9) C(10) 163.5(6) ? . . . .
Cu(1) P(1) C(1) C(2) 140.1(6) ? . . . .
Cu(1) P(1) C(1) C(10) -35.4(7) ? . . . .
Cu(1) P(1) C(11) C(12) 140.8(5) ? . . . .
Cu(1) P(1) C(11) C(16) -44.5(5) ? . . . .
Cu(1) P(1) C(17) C(18) -50.6(7) ? . . . .
Cu(1) P(1) C(17) C(22) 128.0(6) ? . . . .
C(1) P(1) C(11) C(12) 21.1(6) ? . . . .
C(1) P(1) C(11) C(16) -164.3(5) ? . . . .
C(11) P(1) C(1) C(2) -97.3(7) ? . . . .
C(11) P(1) C(1) C(10) 87.2(7) ? . . . .
C(1) P(1) C(17) C(18) 72.5(6) ? . . . .
C(1) P(1) C(17) C(22) -109.0(7) ? . . . .
C(17) P(1) C(1) C(2) 9.5(7) ? . . . .
C(17) P(1) C(1) C(10) -165.9(7) ? . . . .
C(11) P(1) C(17) C(18) -178.2(6) ? . . . .
C(11) P(1) C(17) C(22) 0.4(5) ? . . . .
C(17) P(1) C(11) C(12) -86.8(6) ? . . . .
C(17) P(1) C(11) C(16) 87.8(6) ? . . . .
P(1) C(1) C(2) C(3) -173.2(7) ? . . . .
P(1) C(1) C(10) C(5) 173.6(6) ? . . . .
P(1) C(1) C(10) C(9) -7.9(12) ? . . . .
C(2) C(1) C(10) C(5) -1.8(11) ? . . . .
C(2) C(1) C(10) C(9) 176.8(8) ? . . . .
C(10) C(1) C(2) C(3) 2.5(13) ? . . . .
C(1) C(2) C(3) C(4) -0.9(14) ? . . . .
C(2) C(3) C(4) C(5) -1.2(13) ? . . . .
C(3) C(4) C(5) C(6) -177.5(8) ? . . . .
C(3) C(4) C(5) C(10) 1.7(13) ? . . . .
C(4) C(5) C(6) C(7) 178.5(8) ? . . . .
C(4) C(5) C(10) C(1) -0.2(8) ? . . . .
C(4) C(5) C(10) C(9) -179.0(7) ? . . . .
C(6) C(5) C(10) C(1) 179.0(7) ? . . . .
C(6) C(5) C(10) C(9) 0.3(8) ? . . . .
C(10) C(5) C(6) C(7) -0.8(13) ? . . . .
C(5) C(6) C(7) C(8) 0.6(13) ? . . . .
C(6) C(7) C(8) C(9) 0.1(10) ? . . . .
C(7) C(8) C(9) S(1) -176.9(6) ? . . . .
C(7) C(8) C(9) C(10) -0.6(12) ? . . . .
S(1) C(9) C(10) C(1) -2.0(11) ? . . . .
S(1) C(9) C(10) C(5) 176.5(5) ? . . . .
C(8) C(9) C(10) C(1) -178.1(8) ? . . . .
C(8) C(9) C(10) C(5) 0.4(10) ? . . . .
P(1) C(11) C(12) C(13) 173.3(5) ? . . . .
P(1) C(11) C(16) C(15) -173.1(5) ? . . . .
C(12) C(11) C(16) C(15) 1.7(10) ? . . . .
C(16) C(11) C(12) C(13) -1.2(10) ? . . . .
C(11) C(12) C(13) C(14) -1.5(11) ? . . . .
C(12) C(13) C(14) C(15) 3.7(11) ? . . . .
C(13) C(14) C(15) C(16) -3.1(11) ? . . . .
C(14) C(15) C(16) C(11) 0.4(9) ? . . . .
P(1) C(17) C(18) C(19) -178.8(6) ? . . . .
P(1) C(17) C(22) C(21) 179.9(5) ? . . . .
C(18) C(17) C(22) C(21) -1.6(12) ? . . . .
C(22) C(17) C(18) C(19) 2.6(12) ? . . . .
C(17) C(18) C(19) C(20) -0.2(10) ? . . . .
C(18) C(19) C(20) C(21) -3.3(14) ? . . . .
C(19) C(20) C(21) C(22) 4.3(13) ? . . . .
C(20) C(21) C(22) C(17) -1.9(13) ? . . . .
S(1) C(23) C(24) C(25) -178.0(7) ? . . . .
S(1) C(23) C(28) C(27) 176.0(7) ? . . . .
C(24) C(23) C(28) C(27) -1.6(13) ? . . . .
C(28) C(23) C(24) C(25) -0.4(10) ? . . . .
C(23) C(24) C(25) C(26) 0.9(14) ? . . . .
C(24) C(25) C(26) C(27) 0.6(14) ? . . . .
C(25) C(26) C(27) C(28) -2.7(16) ? . . . .
C(26) C(27) C(28) C(23) 3.2(14) ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
C(6) C(8) 3.585(13) ? . 2_756
C(7) C(8) 3.533(11) ? . 2_756
C(7) C(9) 3.579(11) ? . 2_756
C(8) C(6) 3.585(13) ? . 2_756
C(8) C(7) 3.533(11) ? . 2_756
C(9) C(7) 3.579(11) ? . 2_756
C(28) C(28) 3.507(15) ? . 2_755
I(1) H(2) 3.300 ? . 1_554
I(1) H(3) 3.195 ? . 1_554
I(1) H(10) 3.504 ? . 2_665
I(1) H(20) 3.115 ? . 2_755
C(2) H(15) 3.561 ? . 2_666
C(2) H(16) 3.248 ? . 2_666
C(3) H(15) 3.257 ? . 2_666
C(3) H(16) 3.000 ? . 2_666
C(4) H(12) 3.471 ? . 2_766
C(4) H(15) 3.269 ? . 2_666
C(4) H(21) 3.570 ? . 2_756
C(5) H(15) 3.588 ? . 2_666
C(6) H(6) 3.492 ? . 2_756
C(6) H(8) 3.425 ? . 1_655
C(6) H(13) 3.375 ? . 2_766
C(6) H(21) 3.388 ? . 2_756
C(7) H(8) 3.313 ? . 1_655
C(7) H(9) 3.059 ? . 1_655
C(7) H(14) 3.174 ? . 1_645
C(8) H(9) 2.904 ? . 1_655
C(8) H(14) 3.157 ? . 1_645
C(8) H(15) 3.322 ? . 1_645
C(9) H(5) 3.495 ? . 2_756
C(9) H(9) 3.412 ? . 1_655
C(12) H(1) 3.234 ? . 2_666
C(12) H(5) 3.297 ? . 2_756
C(13) H(1) 3.184 ? . 2_666
C(13) H(2) 3.139 ? . 2_666
C(13) H(14) 3.366 ? . 1_545
C(14) H(2) 3.104 ? . 2_666
C(14) H(14) 2.872 ? . 1_545
C(14) H(17) 3.479 ? . 1_455
C(15) H(17) 3.469 ? . 1_455
C(15) H(19) 3.026 ? . 2_755
C(16) H(19) 3.547 ? . 2_755
C(18) H(3) 3.499 ? . 2_766
C(18) H(4) 3.217 ? . 2_766
C(19) H(4) 3.059 ? . 2_766
C(19) H(8) 3.166 ? . 2_666
C(20) H(5) 3.333 ? . 1_465
C(20) H(6) 3.272 ? . 1_465
C(20) H(7) 3.266 ? . 2_666
C(20) H(8) 3.227 ? . 2_666
C(20) H(9) 3.369 ? . 1_565
C(21) H(5) 3.564 ? . 1_465
C(21) H(6) 3.179 ? . 1_465
C(21) H(7) 2.955 ? . 2_666
C(22) H(2) 3.563 ? . 2_666
C(22) H(7) 3.296 ? . 2_666
C(24) H(9) 3.321 ? . 1_655
C(24) H(10) 3.490 ? . 1_655
C(25) H(18) 3.092 ? . 2_855
C(25) H(19) 3.299 ? . 2_855
C(26) H(15) 3.503 ? . 1_645
C(26) H(18) 3.012 ? . 2_855
C(27) H(15) 3.339 ? . 1_645
C(27) H(21) 3.332 ? . 2_755
C(28) H(3) 3.557 ? . 2_756
C(28) H(4) 3.532 ? . 2_756
C(28) H(15) 3.456 ? . 1_645
C(28) H(20) 3.548 ? . 2_755
C(28) H(21) 3.435 ? . 2_755
H(1) C(12) 3.234 ? . 2_666
H(1) C(13) 3.184 ? . 2_666
H(1) H(7) 3.111 ? . 2_666
H(1) H(8) 3.037 ? . 2_666
H(1) H(16) 3.143 ? . 2_666
H(2) I(1) 3.300 ? . 1_556
H(2) C(13) 3.139 ? . 2_666
H(2) C(14) 3.104 ? . 2_666
H(2) C(22) 3.563 ? . 2_666
H(2) H(8) 3.367 ? . 2_666
H(2) H(9) 3.266 ? . 2_666
H(2) H(15) 3.551 ? . 2_666
H(2) H(16) 2.733 ? . 2_666
H(3) I(1) 3.195 ? . 1_556
H(3) C(18) 3.499 ? . 2_766
H(3) C(28) 3.557 ? . 2_756
H(3) H(12) 2.660 ? . 2_766
H(3) H(15) 3.583 ? . 2_666
H(3) H(20) 3.549 ? . 2_756
H(3) H(21) 2.974 ? . 2_756
H(4) C(18) 3.217 ? . 2_766
H(4) C(19) 3.059 ? . 2_766
H(4) C(28) 3.532 ? . 2_756
H(4) H(8) 3.377 ? . 1_655
H(4) H(12) 2.839 ? . 2_766
H(4) H(13) 2.525 ? . 2_766
H(4) H(21) 2.748 ? . 2_756
H(5) C(9) 3.495 ? . 2_756
H(5) C(12) 3.297 ? . 2_756
H(5) C(20) 3.333 ? . 1_645
H(5) C(21) 3.564 ? . 1_645
H(5) H(7) 2.959 ? . 2_756
H(5) H(8) 3.196 ? . 1_655
H(5) H(8) 3.566 ? . 2_756
H(5) H(9) 3.269 ? . 1_655
H(5) H(13) 3.570 ? . 2_766
H(5) H(14) 2.750 ? . 1_645
H(5) H(15) 3.248 ? . 1_645
H(6) C(6) 3.492 ? . 2_756
H(6) C(20) 3.272 ? . 1_645
H(6) C(21) 3.179 ? . 1_645
H(6) H(9) 3.018 ? . 1_655
H(6) H(14) 2.698 ? . 1_645
H(6) H(15) 2.504 ? . 1_645
H(7) C(20) 3.266 ? . 2_666
H(7) C(21) 2.955 ? . 2_666
H(7) C(22) 3.296 ? . 2_666
H(7) H(1) 3.111 ? . 2_666
H(7) H(5) 2.959 ? . 2_756
H(7) H(14) 3.519 ? . 2_666
H(7) H(15) 3.078 ? . 2_666
H(7) H(16) 3.589 ? . 2_666
H(8) C(6) 3.425 ? . 1_455
H(8) C(7) 3.313 ? . 1_455
H(8) C(19) 3.166 ? . 2_666
H(8) C(20) 3.227 ? . 2_666
H(8) H(1) 3.037 ? . 2_666
H(8) H(2) 3.367 ? . 2_666
H(8) H(4) 3.377 ? . 1_455
H(8) H(5) 3.196 ? . 1_455
H(8) H(5) 3.566 ? . 2_756
H(8) H(13) 3.324 ? . 2_666
H(8) H(14) 3.308 ? . 1_545
H(8) H(14) 3.377 ? . 2_666
H(9) C(7) 3.059 ? . 1_455
H(9) C(8) 2.904 ? . 1_455
H(9) C(9) 3.412 ? . 1_455
H(9) C(20) 3.369 ? . 1_545
H(9) C(24) 3.321 ? . 1_455
H(9) H(2) 3.266 ? . 2_666
H(9) H(5) 3.269 ? . 1_455
H(9) H(6) 3.018 ? . 1_455
H(9) H(14) 2.453 ? . 1_545
H(9) H(17) 2.849 ? . 1_455
H(10) I(1) 3.504 ? . 2_665
H(10) C(24) 3.490 ? . 1_455
H(10) H(11) 3.091 ? . 2_665
H(10) H(17) 2.826 ? . 1_455
H(10) H(18) 3.147 ? . 1_455
H(10) H(19) 2.697 ? . 2_755
H(11) H(10) 3.091 ? . 2_665
H(11) H(11) 3.414 ? . 2_665
H(11) H(20) 3.341 ? . 2_755
H(12) C(4) 3.471 ? . 2_766
H(12) H(3) 2.660 ? . 2_766
H(12) H(4) 2.839 ? . 2_766
H(12) H(21) 3.473 ? . 1_565
H(13) C(6) 3.375 ? . 2_766
H(13) H(4) 2.525 ? . 2_766
H(13) H(5) 3.570 ? . 2_766
H(13) H(8) 3.324 ? . 2_666
H(13) H(21) 3.496 ? . 1_565
H(14) C(7) 3.174 ? . 1_465
H(14) C(8) 3.157 ? . 1_465
H(14) C(13) 3.366 ? . 1_565
H(14) C(14) 2.872 ? . 1_565
H(14) H(5) 2.750 ? . 1_465
H(14) H(6) 2.698 ? . 1_465
H(14) H(7) 3.519 ? . 2_666
H(14) H(8) 3.308 ? . 1_565
H(14) H(8) 3.377 ? . 2_666
H(14) H(9) 2.453 ? . 1_565
H(15) C(2) 3.561 ? . 2_666
H(15) C(3) 3.257 ? . 2_666
H(15) C(4) 3.269 ? . 2_666
H(15) C(5) 3.588 ? . 2_666
H(15) C(8) 3.322 ? . 1_465
H(15) C(26) 3.503 ? . 1_465
H(15) C(27) 3.339 ? . 1_465
H(15) C(28) 3.456 ? . 1_465
H(15) H(2) 3.551 ? . 2_666
H(15) H(3) 3.583 ? . 2_666
H(15) H(5) 3.248 ? . 1_465
H(15) H(6) 2.504 ? . 1_465
H(15) H(7) 3.078 ? . 2_666
H(16) C(2) 3.248 ? . 2_666
H(16) C(3) 3.000 ? . 2_666
H(16) H(1) 3.143 ? . 2_666
H(16) H(2) 2.733 ? . 2_666
H(16) H(7) 3.589 ? . 2_666
H(17) C(14) 3.479 ? . 1_655
H(17) C(15) 3.469 ? . 1_655
H(17) H(9) 2.849 ? . 1_655
H(17) H(10) 2.826 ? . 1_655
H(18) C(25) 3.092 ? . 2_855
H(18) C(26) 3.012 ? . 2_855
H(18) H(10) 3.147 ? . 1_655
H(18) H(18) 2.685 ? . 2_855
H(18) H(19) 2.515 ? . 2_855
H(19) C(15) 3.026 ? . 2_755
H(19) C(16) 3.547 ? . 2_755
H(19) C(25) 3.299 ? . 2_855
H(19) H(10) 2.697 ? . 2_755
H(19) H(18) 2.515 ? . 2_855
H(20) I(1) 3.115 ? . 2_755
H(20) C(28) 3.548 ? . 2_755
H(20) H(3) 3.549 ? . 2_756
H(20) H(11) 3.341 ? . 2_755
H(20) H(21) 3.407 ? . 2_755
H(21) C(4) 3.570 ? . 2_756
H(21) C(6) 3.388 ? . 2_756
H(21) C(27) 3.332 ? . 2_755
H(21) C(28) 3.435 ? . 2_755
H(21) H(3) 2.974 ? . 2_756
H(21) H(4) 2.748 ? . 2_756
H(21) H(12) 3.473 ? . 1_545
H(21) H(13) 3.496 ? . 1_545
H(21) H(20) 3.407 ? . 2_755

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================

# End of CIF

#==============================================================================

# Attachment 'L.cif'

data_fkdw4
_database_code_depnum_ccdc_archive 'CCDC 737039'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H21 P S'
_chemical_formula_sum            'C28 H21 P S'
_chemical_formula_weight         420.48

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   11.1461(12)
_cell_length_b                   8.8914(10)
_cell_length_c                   21.587(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.837(4)
_cell_angle_gamma                90.00
_cell_volume                     2139.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    7454
_cell_measurement_theta_min      1.8272
_cell_measurement_theta_max      28.5511

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w and \f scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13424
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25.35
_reflns_number_total             3774
_reflns_number_gt                3348
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+1.1333P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3774
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.82257(4) 0.47911(6) 0.13273(2) 0.02073(15) Uani 1 1 d . . .
C1 C 0.68022(16) 0.3851(2) 0.15359(8) 0.0205(4) Uani 1 1 d . . .
C2 C 0.61138(18) 0.4519(2) 0.19825(9) 0.0259(4) Uani 1 1 d . . .
H2A H 0.6390 0.5435 0.2160 0.031 Uiso 1 1 calc R . .
C3 C 0.50252(18) 0.3921(2) 0.21903(9) 0.0278(5) Uani 1 1 d . . .
H3A H 0.4585 0.4426 0.2501 0.033 Uiso 1 1 calc R . .
C4 C 0.46091(17) 0.2620(2) 0.19434(8) 0.0231(4) Uani 1 1 d . . .
H4A H 0.3870 0.2216 0.2080 0.028 Uiso 1 1 calc R . .
C5 C 0.52646(17) 0.1856(2) 0.14835(8) 0.0212(4) Uani 1 1 d . . .
C6 C 0.47831(18) 0.0506(2) 0.12316(9) 0.0248(4) Uani 1 1 d . . .
H6A H 0.4046 0.0127 0.1383 0.030 Uiso 1 1 calc R . .
C7 C 0.53583(18) -0.0253(2) 0.07781(9) 0.0265(4) Uani 1 1 d . . .
H7A H 0.5017 -0.1142 0.0606 0.032 Uiso 1 1 calc R . .
C8 C 0.64581(18) 0.0284(2) 0.05655(9) 0.0247(4) Uani 1 1 d . . .
H8A H 0.6865 -0.0263 0.0254 0.030 Uiso 1 1 calc R . .
C9 C 0.69670(17) 0.1583(2) 0.07957(8) 0.0213(4) Uani 1 1 d . . .
C10 C 0.63867(16) 0.2449(2) 0.12667(8) 0.0190(4) Uani 1 1 d . . .
S9 S 0.84097(4) 0.20428(6) 0.05019(2) 0.02848(16) Uani 1 1 d . . .
C11 C 0.82633(16) 0.6425(2) 0.18531(8) 0.0211(4) Uani 1 1 d . . .
C12 C 0.88697(17) 0.6224(2) 0.24164(9) 0.0248(4) Uani 1 1 d . . .
H12A H 0.9201 0.5268 0.2514 0.030 Uiso 1 1 calc R . .
C13 C 0.89982(18) 0.7395(2) 0.28358(9) 0.0292(5) Uani 1 1 d . . .
H13A H 0.9400 0.7228 0.3221 0.035 Uiso 1 1 calc R . .
C14 C 0.85452(18) 0.8802(2) 0.26976(9) 0.0284(5) Uani 1 1 d . . .
H14A H 0.8634 0.9604 0.2985 0.034 Uiso 1 1 calc R . .
C15 C 0.79582(18) 0.9032(2) 0.21338(9) 0.0286(5) Uani 1 1 d . . .
H15A H 0.7652 1.0001 0.2033 0.034 Uiso 1 1 calc R . .
C16 C 0.78154(18) 0.7854(2) 0.17157(9) 0.0259(4) Uani 1 1 d . . .
H16A H 0.7408 0.8024 0.1332 0.031 Uiso 1 1 calc R . .
C17 C 0.77934(16) 0.5682(2) 0.05916(8) 0.0211(4) Uani 1 1 d . . .
C18 C 0.66152(17) 0.5935(2) 0.03901(9) 0.0230(4) Uani 1 1 d . . .
H18A H 0.5968 0.5666 0.0649 0.028 Uiso 1 1 calc R . .
C19 C 0.63809(17) 0.6577(2) -0.01844(9) 0.0244(4) Uani 1 1 d . . .
H19A H 0.5575 0.6752 -0.0314 0.029 Uiso 1 1 calc R . .
C20 C 0.73110(18) 0.6963(2) -0.05690(9) 0.0280(5) Uani 1 1 d . . .
H20A H 0.7146 0.7388 -0.0965 0.034 Uiso 1 1 calc R . .
C21 C 0.84863(19) 0.6726(3) -0.03740(9) 0.0335(5) Uani 1 1 d . . .
H21A H 0.9130 0.6999 -0.0635 0.040 Uiso 1 1 calc R . .
C22 C 0.87236(18) 0.6095(2) 0.01988(9) 0.0290(5) Uani 1 1 d . . .
H22A H 0.9532 0.5939 0.0328 0.035 Uiso 1 1 calc R . .
C23 C 0.81661(19) 0.2036(2) -0.03144(9) 0.0291(5) Uani 1 1 d . . .
C24 C 0.7204(2) 0.2780(2) -0.05930(10) 0.0321(5) Uani 1 1 d . . .
H24A H 0.6610 0.3237 -0.0344 0.039 Uiso 1 1 calc R . .
C25 C 0.7111(2) 0.2856(3) -0.12312(10) 0.0415(6) Uani 1 1 d . . .
H25A H 0.6443 0.3345 -0.1422 0.050 Uiso 1 1 calc R . .
C26 C 0.8001(3) 0.2214(3) -0.15959(11) 0.0493(7) Uani 1 1 d . . .
H26A H 0.7942 0.2267 -0.2035 0.059 Uiso 1 1 calc R . .
C27 C 0.8955(2) 0.1509(3) -0.13188(11) 0.0523(7) Uani 1 1 d . . .
H27A H 0.9568 0.1093 -0.1568 0.063 Uiso 1 1 calc R . .
C28 C 0.9044(2) 0.1391(3) -0.06803(11) 0.0438(6) Uani 1 1 d . . .
H28A H 0.9701 0.0872 -0.0493 0.053 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0190(3) 0.0233(3) 0.0198(3) -0.00245(19) -0.00003(19) -0.00089(18)
C1 0.0203(10) 0.0222(10) 0.0189(10) 0.0002(7) -0.0002(7) 0.0001(7)
C2 0.0262(11) 0.0274(11) 0.0242(11) -0.0070(8) 0.0023(8) -0.0040(8)
C3 0.0271(11) 0.0331(11) 0.0235(10) -0.0060(8) 0.0080(8) -0.0012(9)
C4 0.0225(10) 0.0270(10) 0.0199(10) 0.0043(8) 0.0020(8) -0.0013(8)
C5 0.0233(10) 0.0214(10) 0.0189(10) 0.0057(7) -0.0028(8) 0.0004(7)
C6 0.0272(11) 0.0213(10) 0.0258(11) 0.0067(8) -0.0008(8) -0.0024(8)
C7 0.0322(12) 0.0196(10) 0.0275(11) 0.0007(8) -0.0045(8) -0.0012(8)
C8 0.0305(11) 0.0208(10) 0.0226(11) -0.0014(8) -0.0010(8) 0.0035(8)
C9 0.0204(10) 0.0230(10) 0.0203(10) 0.0004(8) -0.0020(7) 0.0038(7)
C10 0.0185(9) 0.0211(9) 0.0172(10) 0.0031(7) -0.0021(7) 0.0021(7)
S9 0.0211(3) 0.0333(3) 0.0311(3) -0.0110(2) 0.0044(2) 0.0006(2)
C11 0.0166(10) 0.0254(10) 0.0214(10) -0.0017(8) 0.0024(7) -0.0032(7)
C12 0.0249(11) 0.0262(10) 0.0235(11) -0.0007(8) 0.0000(8) 0.0022(8)
C13 0.0269(11) 0.0376(12) 0.0229(11) -0.0060(9) -0.0029(8) -0.0011(9)
C14 0.0255(11) 0.0273(11) 0.0326(12) -0.0115(9) 0.0065(9) -0.0049(8)
C15 0.0280(11) 0.0233(10) 0.0347(12) -0.0007(9) 0.0052(9) 0.0010(8)
C16 0.0251(11) 0.0287(11) 0.0239(11) 0.0013(8) -0.0001(8) 0.0010(8)
C17 0.0210(10) 0.0221(10) 0.0202(10) -0.0045(8) -0.0002(7) -0.0007(7)
C18 0.0205(10) 0.0232(10) 0.0255(11) -0.0024(8) 0.0030(8) -0.0004(8)
C19 0.0216(10) 0.0253(10) 0.0261(11) -0.0033(8) -0.0037(8) 0.0027(8)
C20 0.0312(12) 0.0314(11) 0.0214(11) 0.0006(8) -0.0016(8) 0.0007(9)
C21 0.0248(11) 0.0501(14) 0.0255(12) 0.0041(10) 0.0047(9) -0.0052(10)
C22 0.0184(10) 0.0427(13) 0.0259(11) 0.0019(9) -0.0004(8) -0.0022(8)
C23 0.0292(11) 0.0286(11) 0.0298(12) -0.0117(9) 0.0095(9) -0.0088(9)
C24 0.0432(13) 0.0229(11) 0.0304(12) -0.0036(9) 0.0081(10) -0.0062(9)
C25 0.0607(16) 0.0295(12) 0.0342(14) 0.0016(10) 0.0011(11) -0.0139(11)
C26 0.0705(19) 0.0506(16) 0.0273(13) -0.0103(11) 0.0169(12) -0.0321(14)
C27 0.0419(16) 0.077(2) 0.0388(15) -0.0288(14) 0.0182(12) -0.0193(14)
C28 0.0317(13) 0.0564(16) 0.0435(15) -0.0249(12) 0.0103(10) -0.0068(11)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C17 1.8331(19) . ?
P1 C11 1.8437(19) . ?
P1 C1 1.8548(19) . ?
C1 C2 1.376(3) . ?
C1 C10 1.448(3) . ?
C2 C3 1.404(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.353(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.415(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.420(3) . ?
C5 C10 1.442(3) . ?
C6 C7 1.358(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.399(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.377(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.437(3) . ?
C9 S9 1.785(2) . ?
S9 C23 1.779(2) . ?
C11 C12 1.394(3) . ?
C11 C16 1.395(3) . ?
C12 C13 1.385(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.380(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.389(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.390(3) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.396(3) . ?
C17 C22 1.398(3) . ?
C18 C19 1.386(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.381(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.386(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.380(3) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.389(3) . ?
C23 C28 1.391(3) . ?
C24 C25 1.382(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.398(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.365(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.384(3) . ?
C27 H27A 0.9500 . ?
C28 H28A 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
C17 P1 C11 101.31(8) . . ?
C17 P1 C1 100.97(8) . . ?
C11 P1 C1 102.57(8) . . ?
C2 C1 C10 118.32(17) . . ?
C2 C1 P1 117.60(14) . . ?
C10 C1 P1 124.07(13) . . ?
C1 C2 C3 123.63(18) . . ?
C1 C2 H2A 118.2 . . ?
C3 C2 H2A 118.2 . . ?
C4 C3 C2 119.38(18) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 120.64(18) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 C6 118.60(18) . . ?
C4 C5 C10 120.73(17) . . ?
C6 C5 C10 120.66(17) . . ?
C7 C6 C5 121.09(19) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C6 C7 C8 119.49(18) . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
C9 C8 C7 121.75(18) . . ?
C9 C8 H8A 119.1 . . ?
C7 C8 H8A 119.1 . . ?
C8 C9 C10 121.18(18) . . ?
C8 C9 S9 115.63(15) . . ?
C10 C9 S9 123.11(14) . . ?
C9 C10 C5 115.80(16) . . ?
C9 C10 C1 126.90(17) . . ?
C5 C10 C1 117.29(16) . . ?
C23 S9 C9 103.06(9) . . ?
C12 C11 C16 118.00(17) . . ?
C12 C11 P1 116.26(14) . . ?
C16 C11 P1 125.57(14) . . ?
C13 C12 C11 121.20(19) . . ?
C13 C12 H12A 119.4 . . ?
C11 C12 H12A 119.4 . . ?
C14 C13 C12 120.37(19) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C15 119.32(18) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C14 C15 C16 120.37(19) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C15 C16 C11 120.72(18) . . ?
C15 C16 H16A 119.6 . . ?
C11 C16 H16A 119.6 . . ?
C18 C17 C22 118.13(18) . . ?
C18 C17 P1 125.03(15) . . ?
C22 C17 P1 116.81(14) . . ?
C19 C18 C17 120.62(18) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C20 C19 C18 120.45(18) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C19 C20 C21 119.62(19) . . ?
C19 C20 H20A 120.2 . . ?
C21 C20 H20A 120.2 . . ?
C22 C21 C20 120.11(19) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C21 C22 C17 121.07(19) . . ?
C21 C22 H22A 119.5 . . ?
C17 C22 H22A 119.5 . . ?
C24 C23 C28 119.7(2) . . ?
C24 C23 S9 122.20(15) . . ?
C28 C23 S9 117.73(18) . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 119.9(2) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C27 C26 C25 119.7(2) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C28 121.0(2) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?
C27 C28 C23 119.6(3) . . ?
C27 C28 H28A 120.2 . . ?
C23 C28 H28A 120.2 . . ?

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
C17 P1 C1 C2 -102.62(16) . . . . ?
C11 P1 C1 C2 1.73(17) . . . . ?
C17 P1 C1 C10 78.60(16) . . . . ?
C11 P1 C1 C10 -177.05(15) . . . . ?
C10 C1 C2 C3 -0.3(3) . . . . ?
P1 C1 C2 C3 -179.20(16) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 -179.08(18) . . . . ?
C3 C4 C5 C10 -0.2(3) . . . . ?
C4 C5 C6 C7 178.29(18) . . . . ?
C10 C5 C6 C7 -0.6(3) . . . . ?
C5 C6 C7 C8 1.5(3) . . . . ?
C6 C7 C8 C9 -1.3(3) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C7 C8 C9 S9 176.69(15) . . . . ?
C8 C9 C10 C5 0.9(3) . . . . ?
S9 C9 C10 C5 -175.49(13) . . . . ?
C8 C9 C10 C1 -178.13(17) . . . . ?
S9 C9 C10 C1 5.4(3) . . . . ?
C4 C5 C10 C9 -179.51(16) . . . . ?
C6 C5 C10 C9 -0.7(2) . . . . ?
C4 C5 C10 C1 -0.3(2) . . . . ?
C6 C5 C10 C1 178.49(16) . . . . ?
C2 C1 C10 C9 179.67(18) . . . . ?
P1 C1 C10 C9 -1.6(3) . . . . ?
C2 C1 C10 C5 0.6(2) . . . . ?
P1 C1 C10 C5 179.38(13) . . . . ?
C8 C9 S9 C23 54.19(16) . . . . ?
C10 C9 S9 C23 -129.19(16) . . . . ?
C17 P1 C11 C12 -163.30(14) . . . . ?
C1 P1 C11 C12 92.61(15) . . . . ?
C17 P1 C11 C16 11.86(18) . . . . ?
C1 P1 C11 C16 -92.23(17) . . . . ?
C16 C11 C12 C13 1.7(3) . . . . ?
P1 C11 C12 C13 177.25(15) . . . . ?
C11 C12 C13 C14 -1.3(3) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C14 C15 C16 C11 -0.3(3) . . . . ?
C12 C11 C16 C15 -0.9(3) . . . . ?
P1 C11 C16 C15 -175.96(15) . . . . ?
C11 P1 C17 C18 -87.52(17) . . . . ?
C1 P1 C17 C18 17.84(18) . . . . ?
C11 P1 C17 C22 94.44(16) . . . . ?
C1 P1 C17 C22 -160.20(16) . . . . ?
C22 C17 C18 C19 0.1(3) . . . . ?
P1 C17 C18 C19 -177.95(15) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
C18 C19 C20 C21 -1.0(3) . . . . ?
C19 C20 C21 C22 0.6(3) . . . . ?
C20 C21 C22 C17 0.1(3) . . . . ?
C18 C17 C22 C21 -0.4(3) . . . . ?
P1 C17 C22 C21 177.77(17) . . . . ?
C9 S9 C23 C24 48.00(19) . . . . ?
C9 S9 C23 C28 -138.66(17) . . . . ?
C28 C23 C24 C25 1.0(3) . . . . ?
S9 C23 C24 C25 174.23(16) . . . . ?
C23 C24 C25 C26 -1.5(3) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C25 C26 C27 C28 1.4(4) . . . . ?
C26 C27 C28 C23 -1.9(4) . . . . ?
C24 C23 C28 C27 0.6(3) . . . . ?
S9 C23 C28 C27 -172.88(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.050