# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_xl
_database_code_depnum_ccdc_archive 'CCDC 1057114'
_audit_update_record             
;
2015-03-31 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H56 Cu2 I2 P4'
_chemical_formula_weight         1329.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/n

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

_cell_length_a                   21.9969(4)
_cell_length_b                   10.4072(2)
_cell_length_c                   24.4603(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.156(2)
_cell_angle_gamma                90.00
_cell_volume                     5429.56(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10010
_cell_measurement_theta_min      3.0790
_cell_measurement_theta_max      76.1500

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2656
_exptl_absorpt_coefficient_mu    11.320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2105
_exptl_absorpt_correction_T_max  0.4645
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21433
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         76.55
_reflns_number_total             11095
_reflns_number_gt                9965
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0636P)²+5.9085P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11095
_refine_ls_number_parameters     649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.0991
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
Cu1 Cu 0.70627(2) 0.18105(5) 0.18786(2) 0.01881(11) Uani 1 1 d . . .
Cu2 Cu 0.19865(2) 0.42243(5) 0.19377(2) 0.01710(11) Uani 1 1 d . . .
I1 I 0.671919(9) 0.22484(2) 0.281070(9) 0.02158(7) Uani 1 1 d . . .
I2 I 0.181334(9) 0.47791(2) 0.294310(9) 0.02012(7) Uani 1 1 d . . .
P1 P 0.68126(4) -0.01402(8) 0.14707(4) 0.01782(17) Uani 1 1 d . . .
P2 P 0.64776(4) 0.27200(8) 0.10465(4) 0.01760(17) Uani 1 1 d . . .
P3 P 0.17096(4) 0.22337(8) 0.15764(4) 0.01541(16) Uani 1 1 d . . .
P4 P 0.12706(4) 0.50531(8) 0.11438(3) 0.01526(16) Uani 1 1 d . . .
C1 C 0.67741(16) 0.0235(4) 0.07324(15) 0.0200(7) Uani 1 1 d . . .
C2 C 0.65694(15) 0.1475(3) 0.05362(15) 0.0199(7) Uani 1 1 d . . .
C3 C 0.65023(17) 0.1760(4) -0.00360(15) 0.0235(7) Uani 1 1 d . . .
H3A H 0.6347 0.2577 -0.0177 0.028 Uiso 1 1 calc R . .
C4 C 0.66596(18) 0.0865(4) -0.03974(16) 0.0272(8) Uani 1 1 d . . .
H4A H 0.6609 0.1073 -0.0784 0.033 Uiso 1 1 calc R . .
C5 C 0.68900(17) -0.0331(4) -0.01997(16) 0.0251(8) Uani 1 1 d . . .
H5A H 0.7013 -0.0929 -0.0446 0.030 Uiso 1 1 calc R . .
C6 C 0.69396(16) -0.0649(4) 0.03639(16) 0.0225(7) Uani 1 1 d . . .
H6A H 0.7087 -0.1476 0.0498 0.027 Uiso 1 1 calc R . .
C7 C 0.60403(16) -0.0852(3) 0.14350(16) 0.0195(7) Uani 1 1 d . . .
C8 C 0.57276(17) -0.1599(4) 0.09784(17) 0.0254(7) Uani 1 1 d . . .
H8A H 0.5908 -0.1727 0.0667 0.031 Uiso 1 1 calc R . .
C9 C 0.51555(18) -0.2155(4) 0.09770(19) 0.0300(8) Uani 1 1 d . . .
H9A H 0.4944 -0.2656 0.0663 0.036 Uiso 1 1 calc R . .
C10 C 0.48884(18) -0.1986(4) 0.14310(19) 0.0295(8) Uani 1 1 d . . .
H10A H 0.4498 -0.2377 0.1431 0.035 Uiso 1 1 calc R . .
C11 C 0.51964(19) -0.1244(4) 0.18834(18) 0.0312(8) Uani 1 1 d . . .
H11A H 0.5014 -0.1118 0.2193 0.037 Uiso 1 1 calc R . .
C12 C 0.57725(17) -0.0678(4) 0.18883(17) 0.0255(7) Uani 1 1 d . . .
H12A H 0.5982 -0.0174 0.2202 0.031 Uiso 1 1 calc R . .
C13 C 0.73404(17) -0.1525(4) 0.16209(15) 0.0215(7) Uani 1 1 d . . .
C14 C 0.79783(18) -0.1294(4) 0.16755(19) 0.0297(8) Uani 1 1 d . . .
H14A H 0.8122 -0.0457 0.1616 0.036 Uiso 1 1 calc R . .
C15 C 0.84029(19) -0.2312(4) 0.1818(2) 0.0336(9) Uani 1 1 d . . .
H15A H 0.8835 -0.2182 0.1836 0.040 Uiso 1 1 calc R . .
C16 C 0.81960(17) -0.3470(4) 0.19298(19) 0.0327(9) Uani 1 1 d . . .
H16A H 0.8494 -0.4128 0.2068 0.039 Uiso 1 1 calc R . .
C17 C 0.7564(2) -0.3745(4) 0.1851(2) 0.0372(10) Uani 1 1 d . . .
H17A H 0.7427 -0.4596 0.1893 0.045 Uiso 1 1 calc R . .
C18 C 0.71379(19) -0.2750(4) 0.17077(19) 0.0303(9) Uani 1 1 d . . .
H18A H 0.6704 -0.2908 0.1669 0.036 Uiso 1 1 calc R . .
C19 C 0.56599(16) 0.2639(4) 0.10849(16) 0.0233(7) Uani 1 1 d . . .
C20 C 0.52698(18) 0.1662(4) 0.08084(19) 0.0312(9) Uani 1 1 d . . .
H20A H 0.5412 0.1106 0.0558 0.037 Uiso 1 1 calc R . .
C21 C 0.46707(19) 0.1496(5) 0.0898(2) 0.0450(13) Uani 1 1 d . . .
H21A H 0.4410 0.0819 0.0714 0.054 Uiso 1 1 calc R . .
C22 C 0.4459(2) 0.2314(6) 0.1254(2) 0.0498(15) Uani 1 1 d . . .
H22A H 0.4055 0.2194 0.1320 0.060 Uiso 1 1 calc R . .
C23 C 0.4835(2) 0.3308(6) 0.1514(2) 0.0455(13) Uani 1 1 d . . .
H23A H 0.4679 0.3879 0.1751 0.055 Uiso 1 1 calc R . .
C24 C 0.54435(18) 0.3504(4) 0.14402(17) 0.0293(8) Uani 1 1 d . . .
C25 C 0.64987(19) 0.4175(4) 0.06221(16) 0.0255(7) Uani 1 1 d . . .
C26 C 0.59326(19) 0.4790(4) 0.03455(19) 0.0297(8) Uani 1 1 d . . .
H26A H 0.5545 0.4491 0.0404 0.036 Uiso 1 1 calc R . .
C27 C 0.5940(2) 0.5828(4) -0.00104(19) 0.0325(9) Uani 1 1 d . . .
H27A H 0.5560 0.6241 -0.0194 0.039 Uiso 1 1 calc R . .
C28 C 0.6505(2) 0.6256(4) -0.00960(19) 0.0333(9) Uani 1 1 d . . .
H28A H 0.6510 0.6949 -0.0348 0.040 Uiso 1 1 calc R . .
C29 C 0.7059(2) 0.5691(4) 0.01791(18) 0.0324(9) Uani 1 1 d . . .
H29A H 0.7444 0.6028 0.0130 0.039 Uiso 1 1 calc R . .
C30 C 0.70687(19) 0.4622(4) 0.05322(17) 0.0265(8) Uani 1 1 d . . .
C31 C 0.5825(2) 0.4620(4) 0.17187(18) 0.0345(9) Uani 1 1 d . . .
H31A H 0.5590 0.5095 0.1945 0.052 Uiso 1 1 calc R . .
H31B H 0.5918 0.5189 0.1430 0.052 Uiso 1 1 calc R . .
H31C H 0.6219 0.4306 0.1963 0.052 Uiso 1 1 calc R . .
C32 C 0.76724(19) 0.3977(4) 0.07909(19) 0.0327(9) Uani 1 1 d . . .
H32A H 0.7597 0.3256 0.1023 0.049 Uiso 1 1 calc R . .
H32B H 0.7958 0.4592 0.1027 0.049 Uiso 1 1 calc R . .
H32C H 0.7861 0.3659 0.0493 0.049 Uiso 1 1 calc R . .
C33 C 0.15427(14) 0.2562(3) 0.08167(15) 0.0167(6) Uani 1 1 d . . .
C34 C 0.13019(15) 0.3790(3) 0.06254(14) 0.0174(6) Uani 1 1 d . . .
C35 C 0.11368(16) 0.4029(4) 0.00423(15) 0.0211(7) Uani 1 1 d . . .
H35A H 0.0959 0.4835 -0.0092 0.025 Uiso 1 1 calc R . .
C36 C 0.12271(18) 0.3116(4) -0.03416(16) 0.0247(7) Uani 1 1 d . . .
H36A H 0.1111 0.3296 -0.0734 0.030 Uiso 1 1 calc R . .
C37 C 0.14894(17) 0.1932(4) -0.01480(16) 0.0234(7) Uani 1 1 d . . .
H37A H 0.1568 0.1315 -0.0408 0.028 Uiso 1 1 calc R . .
C38 C 0.16365(16) 0.1651(3) 0.04249(15) 0.0209(7) Uani 1 1 d . . .
H38A H 0.1803 0.0831 0.0552 0.025 Uiso 1 1 calc R . .
C39 C 0.09646(15) 0.1544(3) 0.16471(14) 0.0172(6) Uani 1 1 d . . .
C40 C 0.06242(16) 0.0667(3) 0.12532(15) 0.0200(7) Uani 1 1 d . . .
H40A H 0.0779 0.0413 0.0940 0.024 Uiso 1 1 calc R . .
C41 C 0.00603(17) 0.0170(4) 0.13209(17) 0.0238(7) Uani 1 1 d . . .
H41A H -0.0165 -0.0440 0.1059 0.029 Uiso 1 1 calc R . .
C42 C -0.01747(17) 0.0567(4) 0.17737(17) 0.0252(7) Uani 1 1 d . . .
H42A H -0.0564 0.0237 0.1815 0.030 Uiso 1 1 calc R . .
C43 C 0.01555(17) 0.1439(4) 0.21638(16) 0.0249(7) Uani 1 1 d . . .
H43A H -0.0005 0.1703 0.2473 0.030 Uiso 1 1 calc R . .
C44 C 0.07248(16) 0.1928(4) 0.21004(15) 0.0204(7) Uani 1 1 d . . .
H44A H 0.0951 0.2526 0.2367 0.025 Uiso 1 1 calc R . .
C45 C 0.22430(15) 0.0854(3) 0.16765(14) 0.0177(6) Uani 1 1 d . . .
C46 C 0.28785(16) 0.1094(4) 0.17126(16) 0.0227(7) Uani 1 1 d . . .
H46A H 0.3017 0.1947 0.1675 0.027 Uiso 1 1 calc R . .
C47 C 0.33058(17) 0.0090(4) 0.18026(17) 0.0251(8) Uani 1 1 d . . .
H47A H 0.3735 0.0260 0.1823 0.030 Uiso 1 1 calc R . .
C48 C 0.31138(17) -0.1163(4) 0.18636(16) 0.0241(7) Uani 1 1 d . . .
H48A H 0.3408 -0.1847 0.1924 0.029 Uiso 1 1 calc R . .
C49 C 0.24877(19) -0.1400(4) 0.18345(16) 0.0266(8) Uani 1 1 d . . .
H49A H 0.2353 -0.2254 0.1878 0.032 Uiso 1 1 calc R . .
C50 C 0.20526(17) -0.0404(4) 0.17430(16) 0.0230(7) Uani 1 1 d . . .
H50A H 0.1625 -0.0581 0.1726 0.028 Uiso 1 1 calc R . .
C51 C 0.04932(15) 0.4886(3) 0.12827(15) 0.0169(6) Uani 1 1 d . . .
C52 C 0.00872(15) 0.3915(3) 0.10196(14) 0.0187(6) Uani 1 1 d . . .
H52A H 0.0198 0.3395 0.0740 0.022 Uiso 1 1 calc R . .
C53 C -0.04784(16) 0.3705(4) 0.11643(16) 0.0240(7) Uani 1 1 d . . .
H53A H -0.0758 0.3056 0.0979 0.029 Uiso 1 1 calc R . .
C54 C -0.06299(17) 0.4445(4) 0.15785(18) 0.0264(8) Uani 1 1 d . . .
H54A H -0.1006 0.4281 0.1692 0.032 Uiso 1 1 calc R . .
C55 C -0.02317(17) 0.5434(4) 0.18315(16) 0.0253(7) Uani 1 1 d . . .
H55A H -0.0347 0.5950 0.2110 0.030 Uiso 1 1 calc R . .
C56 C 0.03322(16) 0.5687(3) 0.16863(15) 0.0190(6) Uani 1 1 d . . .
C57 C 0.11666(17) 0.6507(3) 0.06999(15) 0.0207(7) Uani 1 1 d . . .
C58 C 0.05760(18) 0.7079(4) 0.05192(16) 0.0241(7) Uani 1 1 d . . .
H58A H 0.0230 0.6730 0.0638 0.029 Uiso 1 1 calc R . .
C59 C 0.04869(19) 0.8148(4) 0.01699(17) 0.0279(8) Uani 1 1 d . . .
H59A H 0.0083 0.8526 0.0050 0.033 Uiso 1 1 calc R . .
C60 C 0.0987(2) 0.8657(4) -0.00027(17) 0.0308(8) Uani 1 1 d . . .
H60A H 0.0928 0.9387 -0.0243 0.037 Uiso 1 1 calc R . .
C61 C 0.1576(2) 0.8109(4) 0.01738(17) 0.0298(8) Uani 1 1 d . . .
H61A H 0.1918 0.8473 0.0054 0.036 Uiso 1 1 calc R . .
C62 C 0.16782(18) 0.7030(4) 0.05245(16) 0.0250(7) Uani 1 1 d . . .
C63 C 0.07132(17) 0.6834(4) 0.19393(16) 0.0239(7) Uani 1 1 d . . .
H63A H 0.0514 0.7250 0.2210 0.036 Uiso 1 1 calc R . .
H63B H 0.0737 0.7443 0.1640 0.036 Uiso 1 1 calc R . .
H63C H 0.1137 0.6555 0.2133 0.036 Uiso 1 1 calc R . .
C64 C 0.23170(17) 0.6428(4) 0.06918(17) 0.0269(8) Uani 1 1 d . . .
H64A H 0.2610 0.6925 0.0531 0.040 Uiso 1 1 calc R . .
H64B H 0.2295 0.5544 0.0550 0.040 Uiso 1 1 calc R . .
H64C H 0.2463 0.6422 0.1104 0.040 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2697(10) . ?
Cu1 P2 2.3267(10) . ?
Cu1 I1 2.6114(6) . ?
Cu1 I1 2.6397(5) 2_655 ?
Cu1 Cu1 3.1751(10) 2_655 ?
Cu2 P3 2.2761(9) . ?
Cu2 P4 2.3450(9) . ?
Cu2 I2 2.6428(5) . ?
Cu2 I2 2.6479(5) 2 ?
Cu2 Cu2 3.1034(9) 2 ?
I1 Cu1 2.6397(5) 2_655 ?
I1 I1 4.0821(4) 2_655 ?
I2 Cu2 2.6479(5) 2 ?
I2 I2 4.1264(4) 2 ?
P1 C1 1.829(4) . ?
P1 C13 1.831(4) . ?
P1 C7 1.836(3) . ?
P2 C19 1.826(4) . ?
P2 C25 1.843(4) . ?
P2 C2 1.844(4) . ?
P3 C45 1.833(3) . ?
P3 C39 1.836(3) . ?
P3 C33 1.836(4) . ?
P4 C51 1.831(3) . ?
P4 C34 1.839(4) . ?
P4 C57 1.844(4) . ?
C1 C6 1.397(5) . ?
C1 C2 1.412(5) . ?
C2 C3 1.403(5) . ?
C3 C4 1.385(6) . ?
C4 C5 1.386(6) . ?
C5 C6 1.396(5) . ?
C7 C12 1.389(5) . ?
C7 C8 1.396(5) . ?
C8 C9 1.384(5) . ?
C9 C10 1.389(6) . ?
C10 C11 1.383(6) . ?
C11 C12 1.395(5) . ?
C13 C18 1.384(6) . ?
C13 C14 1.397(5) . ?
C14 C15 1.399(6) . ?
C15 C16 1.340(7) . ?
C16 C17 1.386(6) . ?
C17 C18 1.383(6) . ?
C19 C20 1.394(6) . ?
C19 C24 1.412(6) . ?
C20 C21 1.399(6) . ?
C21 C22 1.378(9) . ?
C22 C23 1.379(9) . ?
C23 C24 1.409(6) . ?
C24 C31 1.496(7) . ?
C25 C30 1.404(6) . ?
C25 C26 1.416(6) . ?
C26 C27 1.390(6) . ?
C27 C28 1.384(6) . ?
C28 C29 1.372(6) . ?
C29 C30 1.405(6) . ?
C30 C32 1.484(6) . ?
C33 C38 1.399(5) . ?
C33 C34 1.419(5) . ?
C34 C35 1.405(5) . ?
C35 C36 1.383(5) . ?
C36 C37 1.393(6) . ?
C37 C38 1.390(5) . ?
C39 C44 1.397(5) . ?
C39 C40 1.403(5) . ?
C40 C41 1.391(5) . ?
C41 C42 1.395(6) . ?
C42 C43 1.387(6) . ?
C43 C44 1.395(5) . ?
C45 C50 1.396(5) . ?
C45 C46 1.401(5) . ?
C46 C47 1.387(5) . ?
C47 C48 1.390(6) . ?
C48 C49 1.384(6) . ?
C49 C50 1.391(5) . ?
C51 C52 1.397(5) . ?
C51 C56 1.402(5) . ?
C52 C53 1.392(5) . ?
C53 C54 1.377(6) . ?
C54 C55 1.395(6) . ?
C55 C56 1.396(5) . ?
C56 C63 1.502(5) . ?
C57 C58 1.399(5) . ?
C57 C62 1.408(5) . ?
C58 C59 1.387(5) . ?
C59 C60 1.378(6) . ?
C60 C61 1.385(6) . ?
C61 C62 1.397(5) . ?
C62 C64 1.501(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 87.51(3) . . ?
P1 Cu1 I1 116.68(3) . . ?
P2 Cu1 I1 118.45(3) . . ?
P1 Cu1 I1 113.63(3) . 2_655 ?
P2 Cu1 I1 119.14(3) . 2_655 ?
I1 Cu1 I1 102.041(18) . 2_655 ?
P1 Cu1 Cu1 116.48(3) . 2_655 ?
P2 Cu1 Cu1 156.00(2) . 2_655 ?
I1 Cu1 Cu1 53.204(15) . 2_655 ?
I1 Cu1 Cu1 52.391(14) 2_655 2_655 ?
P3 Cu2 P4 87.22(3) . . ?
P3 Cu2 I2 118.32(3) . . ?
P4 Cu2 I2 118.02(3) . . ?
P3 Cu2 I2 113.96(3) . 2 ?
P4 Cu2 I2 117.42(3) . 2 ?
I2 Cu2 I2 102.509(17) . 2 ?
P3 Cu2 Cu2 114.32(2) . 2 ?
P4 Cu2 Cu2 158.41(2) . 2 ?
I2 Cu2 Cu2 54.161(15) . 2 ?
I2 Cu2 Cu2 54.010(14) 2 2 ?
Cu1 I1 Cu1 74.405(18) . 2_655 ?
Cu1 I1 I1 39.230(11) . 2_655 ?
Cu1 I1 I1 38.730(12) 2_655 2_655 ?
Cu2 I2 Cu2 71.829(18) . 2 ?
Cu2 I2 I2 38.790(11) . 2 ?
Cu2 I2 I2 38.701(11) 2 2 ?
C1 P1 C13 103.90(17) . . ?
C1 P1 C7 102.74(16) . . ?
C13 P1 C7 103.05(16) . . ?
C1 P1 Cu1 100.98(12) . . ?
C13 P1 Cu1 122.84(12) . . ?
C7 P1 Cu1 120.27(12) . . ?
C19 P2 C25 103.16(18) . . ?
C19 P2 C2 105.94(17) . . ?
C25 P2 C2 100.02(17) . . ?
C19 P2 Cu1 106.11(12) . . ?
C25 P2 Cu1 137.92(13) . . ?
C2 P2 Cu1 100.23(12) . . ?
C45 P3 C39 103.79(15) . . ?
C45 P3 C33 104.13(15) . . ?
C39 P3 C33 101.89(15) . . ?
C45 P3 Cu2 124.03(11) . . ?
C39 P3 Cu2 118.65(11) . . ?
C33 P3 Cu2 101.06(11) . . ?
C51 P4 C34 104.71(15) . . ?
C51 P4 C57 101.56(16) . . ?
C34 P4 C57 101.57(16) . . ?
C51 P4 Cu2 106.25(11) . . ?
C34 P4 Cu2 100.21(11) . . ?
C57 P4 Cu2 138.68(12) . . ?
C6 C1 C2 119.6(3) . . ?
C6 C1 P1 122.7(3) . . ?
C2 C1 P1 117.7(3) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 P2 121.7(3) . . ?
C1 C2 P2 119.4(3) . . ?
C4 C3 C2 120.9(4) . . ?
C3 C4 C5 120.6(4) . . ?
C4 C5 C6 119.4(4) . . ?
C5 C6 C1 120.8(4) . . ?
C12 C7 C8 119.3(3) . . ?
C12 C7 P1 118.5(3) . . ?
C8 C7 P1 122.1(3) . . ?
C9 C8 C7 120.3(4) . . ?
C8 C9 C10 120.5(4) . . ?
C11 C10 C9 119.4(4) . . ?
C10 C11 C12 120.6(4) . . ?
C7 C12 C11 120.0(4) . . ?
C18 C13 C14 119.8(4) . . ?
C18 C13 P1 122.9(3) . . ?
C14 C13 P1 117.2(3) . . ?
C13 C14 C15 119.2(4) . . ?
C16 C15 C14 119.5(4) . . ?
C15 C16 C17 122.4(4) . . ?
C18 C17 C16 118.4(4) . . ?
C17 C18 C13 120.3(4) . . ?
C20 C19 C24 120.2(4) . . ?
C20 C19 P2 120.4(3) . . ?
C24 C19 P2 119.1(3) . . ?
C19 C20 C21 120.4(5) . . ?
C22 C21 C20 119.9(5) . . ?
C21 C22 C23 119.9(4) . . ?
C22 C23 C24 122.0(5) . . ?
C23 C24 C19 117.4(4) . . ?
C23 C24 C31 120.0(4) . . ?
C19 C24 C31 122.6(3) . . ?
C30 C25 C26 119.3(4) . . ?
C30 C25 P2 120.5(3) . . ?
C26 C25 P2 120.0(3) . . ?
C27 C26 C25 120.4(4) . . ?
C28 C27 C26 119.6(4) . . ?
C29 C28 C27 120.7(4) . . ?
C28 C29 C30 121.2(4) . . ?
C25 C30 C29 118.6(4) . . ?
C25 C30 C32 121.6(4) . . ?
C29 C30 C32 119.8(4) . . ?
C38 C33 C34 119.4(3) . . ?
C38 C33 P3 122.7(3) . . ?
C34 C33 P3 117.9(3) . . ?
C35 C34 C33 118.5(3) . . ?
C35 C34 P4 122.0(3) . . ?
C33 C34 P4 119.4(3) . . ?
C36 C35 C34 121.6(3) . . ?
C35 C36 C37 119.5(3) . . ?
C38 C37 C36 120.3(3) . . ?
C37 C38 C33 120.7(3) . . ?
C44 C39 C40 119.3(3) . . ?
C44 C39 P3 118.8(3) . . ?
C40 C39 P3 121.9(3) . . ?
C41 C40 C39 120.1(3) . . ?
C40 C41 C42 119.9(3) . . ?
C43 C42 C41 120.4(3) . . ?
C42 C43 C44 119.7(4) . . ?
C43 C44 C39 120.5(3) . . ?
C50 C45 C46 118.9(3) . . ?
C50 C45 P3 123.4(3) . . ?
C46 C45 P3 117.7(3) . . ?
C47 C46 C45 120.2(3) . . ?
C46 C47 C48 120.8(3) . . ?
C49 C48 C47 119.1(3) . . ?
C48 C49 C50 120.8(4) . . ?
C49 C50 C45 120.2(3) . . ?
C52 C51 C56 120.7(3) . . ?
C52 C51 P4 120.3(3) . . ?
C56 C51 P4 118.8(3) . . ?
C53 C52 C51 120.5(3) . . ?
C54 C53 C52 119.4(3) . . ?
C53 C54 C55 120.1(3) . . ?
C54 C55 C56 121.8(4) . . ?
C55 C56 C51 117.4(3) . . ?
C55 C56 C63 119.1(3) . . ?
C51 C56 C63 123.4(3) . . ?
C58 C57 C62 119.3(3) . . ?
C58 C57 P4 120.5(3) . . ?
C62 C57 P4 120.2(3) . . ?
C59 C58 C57 121.1(4) . . ?
C60 C59 C58 119.6(4) . . ?
C59 C60 C61 120.2(4) . . ?
C60 C61 C62 121.3(4) . . ?
C61 C62 C57 118.5(4) . . ?
C61 C62 C64 120.1(4) . . ?
C57 C62 C64 121.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 Cu1 Cu1 I1 -154.83(3) . . 2_655 2_655 ?
I1 Cu1 Cu1 I1 154.83(3) . 2_655 . 2_655 ?
I2 Cu2 Cu2 I2 -148.73(3) . . 2 2 ?
I2 Cu2 Cu2 I2 148.73(3) . 2 . 2 ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        76.55
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         1.483
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.128







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

data_xl
_database_code_depnum_ccdc_archive 'CCDC 1057120'
_audit_update_record             
;
2015-03-31 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H56 Br2 Cu2 P4'
_chemical_formula_weight         1235.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   19.6495(8)
_cell_length_b                   10.3582(3)
_cell_length_c                   28.0646(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.437(4)
_cell_angle_gamma                90.00
_cell_volume                     5352.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    8811
_cell_measurement_theta_min      4.7940
_cell_measurement_theta_max      74.4130

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2512
_exptl_absorpt_coefficient_mu    4.174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4218
_exptl_absorpt_correction_T_max  0.5204
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measurement_method       ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17959
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         4.80
_diffrn_reflns_theta_max         76.09
_reflns_number_total             5428
_reflns_number_gt                4919
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR 

and 
 goodness of fit S are based on F², conventional R-factors R are 

based 
 on F, with F set to zero for negative F². The threshold expression 

of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. 

and is 
 not relevant to the choice of reflections for refinement.  R-factors 

based 
 on F² are statistically about twice as large as those based on F, 

and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0437P)²+20.9952P] where P='

_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         5428
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_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
Br1 Br 0.401290(14) 0.70012(3) 0.207106(10) 0.01959(9) Uani 1 1 d . . .
Cu1 Cu 0.52216(2) 0.64723(4) 0.203709(14) 0.01708(11) Uani 1 1 d . . .
P2 P 0.55489(3) 0.73139(6) 0.13844(2) 0.01483(14) Uani 1 1 d . . .
P1 P 0.53654(3) 0.44859(6) 0.17505(2) 0.01569(14) Uani 1 1 d . . .
C12 C 0.46797(14) 0.6331(3) 0.04290(10) 0.0189(5) Uani 1 1 d . . .
H12A H 0.5076 0.5769 0.0462 0.023 Uiso 1 1 calc R . .
C2 C 0.66938(16) 0.9110(3) 0.16597(12) 0.0262(6) Uani 1 1 d . . .
C21 C 0.56680(14) 0.3063(3) 0.21526(10) 0.0177(5) Uani 1 1 d . . .
C7 C 0.47463(14) 0.7269(3) 0.08018(10) 0.0169(5) Uani 1 1 d . . .
C28 C 0.61090(14) 0.4783(2) 0.15089(9) 0.0161(5) Uani 1 1 d . . .
C27 C 0.61465(13) 0.6018(3) 0.13080(9) 0.0160(5) Uani 1 1 d . . .
C20 C 0.47837(16) 0.3100(3) 0.08217(11) 0.0228(6) Uani 1 1 d . . .
H20A H 0.5269 0.2857 0.0868 0.027 Uiso 1 1 calc R . .
C14 C 0.42311(16) 0.9224(3) 0.11157(11) 0.0244(6) Uani 1 1 d . . .
H14A H 0.4707 0.9190 0.1388 0.037 Uiso 1 1 calc R . .
H14B H 0.3848 0.9147 0.1263 0.037 Uiso 1 1 calc R . .
H14C H 0.4179 1.0049 0.0935 0.037 Uiso 1 1 calc R . .
C1 C 0.60464(15) 0.8737(3) 0.12895(11) 0.0226(6) Uani 1 1 d . . .
C22 C 0.54614(16) 0.1808(3) 0.19884(11) 0.0240(6) Uani 1 1 d . . .
H22A H 0.5138 0.1658 0.1652 0.029 Uiso 1 1 calc R . .
C32 C 0.66854(14) 0.6266(3) 0.10994(10) 0.0186(5) Uani 1 1 d . . .
H32A H 0.6700 0.7081 0.0948 0.022 Uiso 1 1 calc R . .
C26 C 0.61269(15) 0.3275(3) 0.26524(10) 0.0210(5) Uani 1 1 d . . .
H26A H 0.6252 0.4132 0.2772 0.025 Uiso 1 1 calc R . .
C29 C 0.66312(14) 0.3857(3) 0.15227(10) 0.0193(5) Uani 1 1 d . . .
H29A H 0.6610 0.3028 0.1662 0.023 Uiso 1 1 calc R . .
C31 C 0.71980(14) 0.5331(3) 0.11130(10) 0.0204(5) Uani 1 1 d . . .
H31A H 0.7561 0.5509 0.0970 0.024 Uiso 1 1 calc R . .
C15 C 0.46425(14) 0.3891(3) 0.11828(10) 0.0184(5) Uani 1 1 d . . .
C16 C 0.39271(15) 0.4256(3) 0.11046(10) 0.0234(6) Uani 1 1 d . . .
H16A H 0.3825 0.4802 0.1343 0.028 Uiso 1 1 calc R . .
C11 C 0.40422(15) 0.6211(3) 0.00119(10) 0.0234(6) Uani 1 1 d . . .
H11A H 0.4003 0.5574 -0.0240 0.028 Uiso 1 1 calc R . .
C30 C 0.71833(15) 0.4137(3) 0.13344(10) 0.0206(5) Uani 1 1 d . . .
H30A H 0.7548 0.3513 0.1357 0.025 Uiso 1 1 calc R . .
C23 C 0.57288(17) 0.0771(3) 0.23183(11) 0.0264(6) Uani 1 1 d . . .
H23A H 0.5583 -0.0084 0.2206 0.032 Uiso 1 1 calc R . .
C18 C 0.35070(17) 0.3038(3) 0.03253(11) 0.0309(7) Uani 1 1 d . . .
H18A H 0.3120 0.2748 0.0034 0.037 Uiso 1 1 calc R . .
C10 C 0.34644(16) 0.7027(3) -0.00343(11) 0.0275(6) Uani 1 1 d . . .
H10A H 0.3021 0.6934 -0.0313 0.033 Uiso 1 1 calc R . .
C9 C 0.35346(16) 0.7983(3) 0.03276(11) 0.0254(6) Uani 1 1 d . . .
H9A H 0.3140 0.8554 0.0287 0.030 Uiso 1 1 calc R . .
C5 C 0.62003(19) 1.0375(3) 0.07124(13) 0.0330(7) Uani 1 1 d . . .
H5A H 0.6031 1.0813 0.0395 0.040 Uiso 1 1 calc R . .
C24 C 0.62039(16) 0.0980(3) 0.28078(11) 0.0250(6) Uani 1 1 d . . .
H24A H 0.6395 0.0270 0.3028 0.030 Uiso 1 1 calc R . .
C8 C 0.41672(15) 0.8127(3) 0.07481(10) 0.0204(5) Uani 1 1 d . . .
C25 C 0.64013(16) 0.2235(3) 0.29768(11) 0.0248(6) Uani 1 1 d . . .
H25A H 0.6724 0.2382 0.3314 0.030 Uiso 1 1 calc R . .
C13 C 0.69823(18) 0.8450(3) 0.21649(12) 0.0314(7) Uani 1 1 d . . .
H13A H 0.6641 0.7777 0.2182 0.047 Uiso 1 1 calc R . .
H13B H 0.7040 0.9083 0.2436 0.047 Uiso 1 1 calc R . .
H13C H 0.7454 0.8059 0.2207 0.047 Uiso 1 1 calc R . .
C17 C 0.33625(16) 0.3821(3) 0.06770(11) 0.0295(7) Uani 1 1 d . . .
H17A H 0.2876 0.4064 0.0627 0.035 Uiso 1 1 calc R . .
C3 C 0.70977(17) 1.0122(3) 0.15504(13) 0.0310(7) Uani 1 1 d . . .
H3A H 0.7540 1.0393 0.1802 0.037 Uiso 1 1 calc R . .
C19 C 0.42191(17) 0.2672(3) 0.03970(11) 0.0274(6) Uani 1 1 d . . .
H19A H 0.4317 0.2130 0.0156 0.033 Uiso 1 1 calc R . .
C4 C 0.68576(19) 1.0721(3) 0.10826(13) 0.0339(7) Uani 1 1 d . . .
H4A H 0.7145 1.1380 0.1012 0.041 Uiso 1 1 calc R . .
C6 C 0.57973(18) 0.9388(3) 0.08123(12) 0.0289(6) Uani 1 1 d . . .
H6A H 0.5350 0.9141 0.0561 0.035 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. 

planes) 
 are estimated using the full covariance matrix.  The cell esds are 

taken 
 into account individually in the estimation of esds in distances, 

angles 
 and torsion angles; correlations between esds in cell parameters are 

only 
 used when they are defined by crystal symmetry.  An approximate 

(isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. 

planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.4715(5) . ?
Br1 Cu1 2.4896(5) 2_655 ?
Br1 Br1 3.7845(6) 2_655 ?
Cu1 P1 2.2624(7) . ?
Cu1 P2 2.3134(7) . ?
Cu1 Br1 2.4896(5) 2_655 ?
Cu1 Cu1 3.0150(7) 2_655 ?
P2 C7 1.834(3) . ?
P2 C1 1.839(3) . ?
P2 C27 1.844(3) . ?
P1 C21 1.826(3) . ?
P1 C15 1.832(3) . ?
P1 C28 1.839(3) . ?
C12 C11 1.390(4) . ?
C12 C7 1.400(4) . ?
C2 C1 1.387(4) . ?
C2 C3 1.412(4) . ?
C2 C13 1.496(4) . ?
C21 C22 1.391(4) . ?
C21 C26 1.395(4) . ?
C7 C8 1.409(4) . ?
C28 C29 1.395(4) . ?
C28 C27 1.411(4) . ?
C27 C32 1.401(4) . ?
C20 C19 1.388(4) . ?
C20 C15 1.404(4) . ?
C14 C8 1.511(4) . ?
C1 C6 1.425(4) . ?
C22 C23 1.396(4) . ?
C32 C31 1.388(4) . ?
C26 C25 1.392(4) . ?
C29 C30 1.393(4) . ?
C31 C30 1.389(4) . ?
C15 C16 1.397(4) . ?
C16 C17 1.394(4) . ?
C11 C10 1.385(4) . ?
C23 C24 1.382(4) . ?
C18 C17 1.381(5) . ?
C18 C19 1.395(5) . ?
C10 C9 1.391(4) . ?
C9 C8 1.391(4) . ?
C5 C6 1.381(4) . ?
C5 C4 1.392(5) . ?
C24 C25 1.392(4) . ?
C3 C4 1.378(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Br1 Cu1 74.848(16) . 2_655 ?
Cu1 Br1 Br1 40.464(10) . 2_655 ?
Cu1 Br1 Br1 40.109(10) 2_655 2_655 ?
P1 Cu1 P2 87.56(3) . . ?
P1 Cu1 Br1 117.15(2) . . ?
P2 Cu1 Br1 118.92(2) . . ?
P1 Cu1 Br1 116.80(2) . 2_655 ?
P2 Cu1 Br1 118.40(2) . 2_655 ?
Br1 Cu1 Br1 99.428(16) . 2_655 ?
P1 Cu1 Cu1 114.573(18) . 2_655 ?
P2 Cu1 Cu1 157.852(18) . 2_655 ?
Br1 Cu1 Cu1 52.850(13) . 2_655 ?
Br1 Cu1 Cu1 52.302(13) 2_655 2_655 ?
C7 P2 C1 103.08(13) . . ?
C7 P2 C27 105.21(12) . . ?
C1 P2 C27 100.04(12) . . ?
C7 P2 Cu1 107.83(8) . . ?
C1 P2 Cu1 136.52(10) . . ?
C27 P2 Cu1 100.50(8) . . ?
C21 P1 C15 104.61(12) . . ?
C21 P1 C28 103.51(12) . . ?
C15 P1 C28 102.13(11) . . ?
C21 P1 Cu1 124.67(9) . . ?
C15 P1 Cu1 117.39(9) . . ?
C28 P1 Cu1 101.13(8) . . ?
C11 C12 C7 120.9(3) . . ?
C1 C2 C3 118.8(3) . . ?
C1 C2 C13 121.8(3) . . ?
C3 C2 C13 119.3(3) . . ?
C22 C21 C26 119.5(2) . . ?
C22 C21 P1 123.7(2) . . ?
C26 C21 P1 116.8(2) . . ?
C12 C7 C8 119.8(2) . . ?
C12 C7 P2 120.7(2) . . ?
C8 C7 P2 119.4(2) . . ?
C29 C28 C27 119.6(2) . . ?
C29 C28 P1 123.1(2) . . ?
C27 C28 P1 117.26(19) . . ?
C32 C27 C28 119.1(2) . . ?
C32 C27 P2 121.3(2) . . ?
C28 C27 P2 119.30(19) . . ?
C19 C20 C15 120.4(3) . . ?
C2 C1 C6 119.8(3) . . ?
C2 C1 P2 120.6(2) . . ?
C6 C1 P2 119.3(2) . . ?
C21 C22 C23 120.0(3) . . ?
C31 C32 C27 120.5(3) . . ?
C25 C26 C21 120.2(3) . . ?
C30 C29 C28 120.6(3) . . ?
C30 C31 C32 120.4(2) . . ?
C16 C15 C20 119.1(2) . . ?
C16 C15 P1 118.5(2) . . ?
C20 C15 P1 122.4(2) . . ?
C17 C16 C15 120.2(3) . . ?
C10 C11 C12 119.5(3) . . ?
C31 C30 C29 119.7(3) . . ?
C24 C23 C22 120.4(3) . . ?
C17 C18 C19 120.2(3) . . ?
C11 C10 C9 119.8(3) . . ?
C10 C9 C8 121.8(3) . . ?
C6 C5 C4 119.2(3) . . ?
C23 C24 C25 119.8(3) . . ?
C9 C8 C7 118.2(3) . . ?
C9 C8 C14 119.8(3) . . ?
C7 C8 C14 122.0(2) . . ?
C26 C25 C24 120.1(3) . . ?
C18 C17 C16 120.3(3) . . ?
C4 C3 C2 120.7(3) . . ?
C20 C19 C18 119.9(3) . . ?
C3 C4 C5 121.0(3) . . ?
C5 C6 C1 120.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 Cu1 Cu1 Br1 -147.70(3) . . 2_655 2_655 ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        76.09
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.085





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

data_xl
_database_code_depnum_ccdc_archive 'CCDC 1057182'
_audit_update_record             
;
2015-03-31 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H56 Cl2 Cu2 P4'
_chemical_formula_weight         1146.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   19.3870(5)
_cell_length_b                   10.4225(2)
_cell_length_c                   27.8742(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.480(3)
_cell_angle_gamma                90.00
_cell_volume                     5309.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    9068
_cell_measurement_theta_min      4.8230
_cell_measurement_theta_max      74.7400

_exptl_crystal_description       block
_exptl_crystal_colour            'yellow pale'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2368
_exptl_absorpt_coefficient_mu    3.370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7293
_exptl_absorpt_correction_T_max  0.7293
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.3503,
_diffrn_measurement_method       ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18564
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.36
_diffrn_reflns_theta_max         74.95
_reflns_number_total             5383
_reflns_number_gt                4690
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0464P)²+12.0620P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5383
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.022728(18) 0.14233(3) 0.204679(12) 0.02023(10) Uani 1 1 d . . .
P2 P 0.03726(3) -0.05446(5) 0.17530(2) 0.01781(13) Uani 1 1 d . . .
P1 P 0.05651(3) 0.22718(5) 0.13952(2) 0.01688(12) Uani 1 1 d . . .
Cl1 Cl -0.09320(3) 0.19038(6) 0.210046(19) 0.02277(13) Uani 1 1 d . . .
C12 C -0.03092(12) 0.1344(2) 0.04347(8) 0.0211(5) Uani 1 1 d . . .
H12A H 0.0077 0.0790 0.0459 0.025 Uiso 1 1 calc R . .
C20 C 0.11218(11) -0.0244(2) 0.15019(8) 0.0177(4) Uani 1 1 d . . .
C18 C 0.22059(12) -0.0884(2) 0.13127(9) 0.0225(5) Uani 1 1 d . . .
H18A H 0.2564 -0.1492 0.1329 0.027 Uiso 1 1 calc R . .
C7 C -0.02394(12) 0.2254(2) 0.08178(8) 0.0188(4) Uani 1 1 d . . .
C15 C 0.11627(11) 0.0988(2) 0.13049(8) 0.0179(4) Uani 1 1 d . . .
C16 C 0.17086(12) 0.1237(2) 0.10898(8) 0.0195(4) Uani 1 1 d . . .
H16A H 0.1725 0.2032 0.0943 0.023 Uiso 1 1 calc R . .
C21 C 0.06724(12) -0.1962(2) 0.21517(8) 0.0200(4) Uani 1 1 d . . .
C6 C 0.17193(13) 0.4046(2) 0.16909(10) 0.0274(5) Uani 1 1 d . . .
C32 C -0.10710(13) -0.0724(2) 0.11110(9) 0.0255(5) Uani 1 1 d . . .
H32A H -0.1168 -0.0177 0.1344 0.031 Uiso 1 1 calc R . .
C23 C 0.13976(13) -0.2780(3) 0.29753(9) 0.0273(5) Uani 1 1 d . . .
H23A H 0.1708 -0.2635 0.3306 0.033 Uiso 1 1 calc R . .
C19 C 0.16484(12) -0.1165(2) 0.15076(9) 0.0211(5) Uani 1 1 d . . .
H19A H 0.1626 -0.1974 0.1643 0.025 Uiso 1 1 calc R . .
C26 C 0.04769(13) -0.3216(2) 0.19881(9) 0.0259(5) Uani 1 1 d . . .
H26A H 0.0165 -0.3365 0.1658 0.031 Uiso 1 1 calc R . .
C11 C -0.09490(13) 0.1259(2) 0.00193(9) 0.0250(5) Uani 1 1 d . . .
H11A H -0.0993 0.0647 -0.0232 0.030 Uiso 1 1 calc R . .
C27 C -0.03560(12) -0.1122(2) 0.11871(8) 0.0201(4) Uani 1 1 d . . .
C10 C -0.15210(13) 0.2092(3) -0.00185(9) 0.0274(5) Uani 1 1 d . . .
H10A H -0.1954 0.2032 -0.0293 0.033 Uiso 1 1 calc R . .
C25 C 0.07437(14) -0.4245(2) 0.23144(10) 0.0286(5) Uani 1 1 d . . .
H25A H 0.0609 -0.5079 0.2203 0.034 Uiso 1 1 calc R . .
C22 C 0.11232(12) -0.1748(2) 0.26529(9) 0.0239(5) Uani 1 1 d . . .
H22A H 0.1240 -0.0914 0.2771 0.029 Uiso 1 1 calc R . .
C1 C 0.10737(13) 0.3688(2) 0.13073(9) 0.0231(5) Uani 1 1 d . . .
C24 C 0.12110(13) -0.4026(3) 0.28057(10) 0.0277(5) Uani 1 1 d . . .
H24A H 0.1400 -0.4715 0.3022 0.033 Uiso 1 1 calc R . .
C9 C -0.14483(13) 0.3021(2) 0.03549(9) 0.0262(5) Uani 1 1 d . . .
H9A H -0.1832 0.3587 0.0322 0.031 Uiso 1 1 calc R . .
C29 C -0.07842(15) -0.2326(3) 0.04014(10) 0.0321(6) Uani 1 1 d . . .
H29A H -0.0690 -0.2861 0.0163 0.038 Uiso 1 1 calc R . .
C8 C -0.08119(12) 0.3121(2) 0.07761(9) 0.0217(5) Uani 1 1 d . . .
C17 C 0.22237(12) 0.0308(2) 0.10946(8) 0.0216(5) Uani 1 1 d . . .
H17A H 0.2583 0.0484 0.0951 0.026 Uiso 1 1 calc R . .
C28 C -0.02124(13) -0.1919(2) 0.08262(9) 0.0253(5) Uani 1 1 d . . .
H28A H 0.0264 -0.2176 0.0871 0.030 Uiso 1 1 calc R . .
C14 C -0.07494(13) 0.4166(2) 0.11609(9) 0.0259(5) Uani 1 1 d . . .
H14A H -0.1195 0.4653 0.1065 0.039 Uiso 1 1 calc R . .
H14B H -0.0349 0.4721 0.1173 0.039 Uiso 1 1 calc R . .
H14C H -0.0665 0.3790 0.1490 0.039 Uiso 1 1 calc R . .
C30 C -0.14950(14) -0.1934(3) 0.03322(10) 0.0346(6) Uani 1 1 d . . .
H30A H -0.1876 -0.2203 0.0047 0.041 Uiso 1 1 calc R . .
C31 C -0.16391(14) -0.1144(3) 0.06868(10) 0.0318(6) Uani 1 1 d . . .
H31A H -0.2117 -0.0893 0.0641 0.038 Uiso 1 1 calc R . .
C13 C 0.19845(14) 0.3367(3) 0.21923(10) 0.0320(6) Uani 1 1 d . . .
H13A H 0.1643 0.2707 0.2199 0.048 Uiso 1 1 calc R . .
H13B H 0.2027 0.3970 0.2461 0.048 Uiso 1 1 calc R . .
H13C H 0.2454 0.2990 0.2238 0.048 Uiso 1 1 calc R . .
C3 C 0.12641(16) 0.5343(3) 0.07500(11) 0.0348(6) Uani 1 1 d . . .
H3A H 0.1112 0.5777 0.0441 0.042 Uiso 1 1 calc R . .
C4 C 0.19119(16) 0.5676(3) 0.11277(12) 0.0359(6) Uani 1 1 d . . .
H4A H 0.2200 0.6327 0.1067 0.043 Uiso 1 1 calc R . .
C5 C 0.21341(14) 0.5058(3) 0.15907(11) 0.0324(6) Uani 1 1 d . . .
H5A H 0.2564 0.5312 0.1841 0.039 Uiso 1 1 calc R . .
C2 C 0.08480(15) 0.4354(2) 0.08405(10) 0.0295(5) Uani 1 1 d . . .
H2A H 0.0412 0.4125 0.0590 0.035 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P2 2.2606(6) . ?
Cu1 P1 2.3028(6) . ?
Cu1 Cl1 2.3556(6) . ?
Cu1 Cl1 2.3667(6) 2 ?
Cu1 Cu1 2.9403(6) 2 ?
P2 C21 1.823(2) . ?
P2 C27 1.833(2) . ?
P2 C20 1.837(2) . ?
P1 C7 1.830(2) . ?
P1 C1 1.836(2) . ?
P1 C15 1.841(2) . ?
Cl1 Cu1 2.3667(6) 2 ?
Cl1 Cl1 3.5570(10) 2 ?
C12 C11 1.389(3) . ?
C12 C7 1.401(3) . ?
C20 C19 1.398(3) . ?
C20 C15 1.409(3) . ?
C18 C17 1.389(3) . ?
C18 C19 1.393(3) . ?
C7 C8 1.406(3) . ?
C15 C16 1.404(3) . ?
C16 C17 1.388(3) . ?
C21 C26 1.395(3) . ?
C21 C22 1.397(3) . ?
C6 C1 1.399(3) . ?
C6 C5 1.410(4) . ?
C6 C13 1.496(4) . ?
C32 C31 1.391(3) . ?
C32 C27 1.394(3) . ?
C23 C24 1.389(4) . ?
C23 C22 1.389(3) . ?
C26 C25 1.390(3) . ?
C11 C10 1.384(4) . ?
C27 C28 1.403(3) . ?
C10 C9 1.394(4) . ?
C25 C24 1.386(4) . ?
C1 C2 1.409(4) . ?
C9 C8 1.395(3) . ?
C29 C30 1.388(4) . ?
C29 C28 1.391(3) . ?
C8 C14 1.505(3) . ?
C30 C31 1.385(4) . ?
C3 C2 1.383(4) . ?
C3 C4 1.387(4) . ?
C4 C5 1.377(4) . ?

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
P2 Cu1 P1 87.71(2) . . ?
P2 Cu1 Cl1 116.92(2) . . ?
P1 Cu1 Cl1 119.79(2) . . ?
P2 Cu1 Cl1 117.12(2) . 2 ?
P1 Cu1 Cl1 119.35(2) . 2 ?
Cl1 Cu1 Cl1 97.74(2) . 2 ?
P2 Cu1 Cu1 114.870(16) . 2 ?
P1 Cu1 Cu1 157.412(16) . 2 ?
Cl1 Cu1 Cu1 51.661(16) . 2 ?
Cl1 Cu1 Cu1 51.321(16) 2 2 ?
C21 P2 C27 104.84(10) . . ?
C21 P2 C20 103.80(10) . . ?
C27 P2 C20 102.03(10) . . ?
C21 P2 Cu1 124.55(8) . . ?
C27 P2 Cu1 117.14(8) . . ?
C20 P2 Cu1 101.13(7) . . ?
C7 P1 C1 103.23(11) . . ?
C7 P1 C15 105.25(10) . . ?
C1 P1 C15 100.09(10) . . ?
C7 P1 Cu1 107.86(7) . . ?
C1 P1 Cu1 136.10(8) . . ?
C15 P1 Cu1 100.74(7) . . ?
Cu1 Cl1 Cu1 77.02(2) . 2 ?
Cu1 Cl1 Cl1 41.248(14) . 2 ?
Cu1 Cl1 Cl1 41.011(14) 2 2 ?
C11 C12 C7 120.7(2) . . ?
C19 C20 C15 119.6(2) . . ?
C19 C20 P2 123.08(17) . . ?
C15 C20 P2 117.27(16) . . ?
C17 C18 C19 119.6(2) . . ?
C12 C7 C8 120.0(2) . . ?
C12 C7 P1 120.97(17) . . ?
C8 C7 P1 118.96(17) . . ?
C16 C15 C20 118.9(2) . . ?
C16 C15 P1 121.52(17) . . ?
C20 C15 P1 119.27(16) . . ?
C17 C16 C15 120.6(2) . . ?
C26 C21 C22 119.2(2) . . ?
C26 C21 P2 124.29(17) . . ?
C22 C21 P2 116.49(18) . . ?
C1 C6 C5 118.2(2) . . ?
C1 C6 C13 122.0(2) . . ?
C5 C6 C13 119.8(2) . . ?
C31 C32 C27 120.1(2) . . ?
C24 C23 C22 120.3(2) . . ?
C18 C19 C20 120.7(2) . . ?
C25 C26 C21 120.5(2) . . ?
C10 C11 C12 119.6(2) . . ?
C32 C27 C28 119.5(2) . . ?
C32 C27 P2 118.38(18) . . ?
C28 C27 P2 122.10(17) . . ?
C11 C10 C9 120.0(2) . . ?
C24 C25 C26 119.8(2) . . ?
C23 C22 C21 120.0(2) . . ?
C6 C1 C2 119.8(2) . . ?
C6 C1 P1 119.72(19) . . ?
C2 C1 P1 120.25(19) . . ?
C25 C24 C23 120.0(2) . . ?
C10 C9 C8 121.4(2) . . ?
C30 C29 C28 120.1(2) . . ?
C9 C8 C7 118.3(2) . . ?
C9 C8 C14 119.5(2) . . ?
C7 C8 C14 122.2(2) . . ?
C16 C17 C18 120.4(2) . . ?
C29 C28 C27 119.9(2) . . ?
C31 C30 C29 120.2(2) . . ?
C30 C31 C32 120.2(2) . . ?
C2 C3 C4 118.9(3) . . ?
C5 C4 C3 121.0(3) . . ?
C4 C5 C6 121.0(3) . . ?
C3 C2 C1 121.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Cu1 Cu1 Cl1 -148.55(4) . . 2 2 ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        74.95
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.068





