# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Jianmin Dou'
_publ_contact_author_email       JMDOU@LCU.EDU.CN

_publ_section_title              
;
The first self-assembled 2D supramolecular networks of
copper(I) carborane complexes through C-H...H-B dihydrogen bonds
interactions
;
loop_
_publ_author_name
'Jianmin Dou.'
'Dacheng Li.'
'Yong Nie.'
'Fangfang Su.'
'Daqi Wang.'

# Attachment '061213c.cif'

data_061213c
_database_code_depnum_ccdc_archive 'CCDC 636580'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H76 B20 Cl2 Cu2 P4'
_chemical_formula_sum            'C28 H76 B20 Cl2 Cu2 P4'
_chemical_formula_weight         950.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/m '

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

_cell_length_a                   23.772(3)
_cell_length_b                   14.617(2)
_cell_length_c                   7.899(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.788(2)
_cell_angle_gamma                90.00
_cell_volume                     2743.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2922
_cell_measurement_theta_min      2.580
_cell_measurement_theta_max      27.317

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8470
_exptl_absorpt_correction_T_max  0.8715
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7085
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2512
_reflns_number_gt                1971
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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^)+(0.0847P)^2^+2.4241P] 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         2512
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1282
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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 0.43523(2) 0.5000 0.41992(7) 0.0310(2) Uani 1 2 d S . .
Cl1 Cl 0.52446(4) 0.5000 0.29936(14) 0.0358(3) Uani 1 2 d S . .
P1 P 0.37426(3) 0.38346(5) 0.36877(9) 0.0266(2) Uani 1 1 d . . .
B2 B 0.2969(2) 0.5000 0.1414(7) 0.0346(11) Uani 1 2 d S . .
H2 H 0.3300 0.5000 0.0472 0.042 Uiso 1 2 calc SR . .
B3 B 0.25471(15) 0.4007(3) 0.1799(5) 0.0380(9) Uani 1 1 d . . .
H3 H 0.2588 0.3370 0.1070 0.046 Uiso 1 1 calc R . .
B4 B 0.24151(15) 0.4013(3) 0.3995(5) 0.0385(9) Uani 1 1 d . . .
H4 H 0.2369 0.3374 0.4713 0.046 Uiso 1 1 calc R . .
B5 B 0.2761(2) 0.5000 0.4891(7) 0.0356(12) Uani 1 2 d S . .
H5 H 0.2957 0.5000 0.6171 0.043 Uiso 1 2 calc SR . .
B6 B 0.2229(2) 0.5000 0.0864(9) 0.0477(14) Uani 1 2 d S . .
H6 H 0.2068 0.5000 -0.0457 0.057 Uiso 1 2 calc SR . .
B7 B 0.18885(16) 0.4390(3) 0.2537(6) 0.0487(11) Uani 1 1 d . . .
H7 H 0.1499 0.3998 0.2298 0.058 Uiso 1 1 calc R . .
B8 B 0.2014(2) 0.5000 0.4477(9) 0.0471(15) Uani 1 2 d S . .
H8 H 0.1712 0.5000 0.5505 0.057 Uiso 1 2 calc SR . .
C1 C 0.30398(12) 0.4386(2) 0.3268(4) 0.0290(7) Uani 1 1 d . . .
C2 C 0.36561(13) 0.3003(2) 0.5435(4) 0.0357(7) Uani 1 1 d . . .
H2A H 0.3382 0.2537 0.5067 0.043 Uiso 1 1 calc R . .
C3 C 0.42363(15) 0.2550(3) 0.5685(5) 0.0481(9) Uani 1 1 d . . .
H3A H 0.4222 0.2105 0.6578 0.072 Uiso 1 1 calc R . .
H3B H 0.4512 0.3007 0.5980 0.072 Uiso 1 1 calc R . .
H3C H 0.4337 0.2253 0.4654 0.072 Uiso 1 1 calc R . .
C4 C 0.34810(15) 0.3394(3) 0.7126(4) 0.0458(9) Uani 1 1 d . . .
H4A H 0.3448 0.2907 0.7931 0.069 Uiso 1 1 calc R . .
H4B H 0.3125 0.3699 0.6980 0.069 Uiso 1 1 calc R . .
H4C H 0.3760 0.3823 0.7532 0.069 Uiso 1 1 calc R . .
C5 C 0.37977(13) 0.3104(2) 0.1762(4) 0.0353(7) Uani 1 1 d . . .
H5A H 0.3593 0.3432 0.0853 0.042 Uiso 1 1 calc R . .
C6 C 0.35287(16) 0.2158(2) 0.1837(5) 0.0495(9) Uani 1 1 d . . .
H6A H 0.3580 0.1845 0.0784 0.074 Uiso 1 1 calc R . .
H6B H 0.3134 0.2220 0.2029 0.074 Uiso 1 1 calc R . .
H6C H 0.3703 0.1813 0.2745 0.074 Uiso 1 1 calc R . .
C7 C 0.44110(14) 0.3047(3) 0.1205(5) 0.0533(10) Uani 1 1 d . . .
H7A H 0.4430 0.2670 0.0213 0.080 Uiso 1 1 calc R . .
H7B H 0.4641 0.2785 0.2101 0.080 Uiso 1 1 calc R . .
H7C H 0.4545 0.3650 0.0954 0.080 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
Cu1 0.0236(3) 0.0340(3) 0.0351(3) 0.000 -0.0020(2) 0.000
Cl1 0.0260(5) 0.0500(7) 0.0315(6) 0.000 0.0006(4) 0.000
P1 0.0242(4) 0.0286(4) 0.0269(4) -0.0007(3) 0.0001(3) -0.0002(3)
B2 0.033(3) 0.034(3) 0.036(3) 0.000 -0.008(2) 0.000
B3 0.0279(18) 0.039(2) 0.046(2) -0.0044(18) -0.0102(16) -0.0024(15)
B4 0.0265(18) 0.038(2) 0.051(2) 0.0020(18) 0.0033(16) -0.0077(15)
B5 0.031(3) 0.036(3) 0.040(3) 0.000 0.010(2) 0.000
B6 0.035(3) 0.053(3) 0.055(4) 0.000 -0.013(3) 0.000
B7 0.0261(19) 0.044(2) 0.076(3) 0.003(2) -0.0079(19) -0.0029(16)
B8 0.025(3) 0.052(3) 0.066(4) 0.000 0.012(3) 0.000
C1 0.0252(15) 0.0318(16) 0.0299(15) -0.0005(13) -0.0013(12) -0.0014(12)
C2 0.0349(17) 0.0365(17) 0.0355(17) 0.0039(14) -0.0020(14) -0.0063(13)
C3 0.046(2) 0.047(2) 0.051(2) 0.0107(18) -0.0030(17) 0.0060(16)
C4 0.052(2) 0.050(2) 0.0355(19) 0.0093(17) 0.0024(16) -0.0017(17)
C5 0.0326(16) 0.0420(18) 0.0313(17) -0.0079(14) 0.0016(13) 0.0009(14)
C6 0.052(2) 0.0411(19) 0.055(2) -0.0162(18) -0.0037(18) -0.0022(16)
C7 0.039(2) 0.071(3) 0.050(2) -0.020(2) 0.0097(17) 0.0044(18)

_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 2.2649(8) . ?
Cu1 P1 2.2649(8) 6_565 ?
Cu1 Cl1 2.3521(11) . ?
Cu1 Cl1 2.3878(13) 5_666 ?
Cl1 Cu1 2.3878(13) 5_666 ?
P1 C2 1.855(3) . ?
P1 C5 1.866(3) . ?
P1 C1 1.875(3) . ?
B2 C1 1.721(5) 6_565 ?
B2 C1 1.721(5) . ?
B2 B3 1.796(5) . ?
B2 B3 1.796(5) 6_565 ?
B2 B6 1.800(7) . ?
B2 H2 1.1000 . ?
B3 C1 1.715(4) . ?
B3 B4 1.773(6) . ?
B3 B7 1.778(5) . ?
B3 B6 1.786(5) . ?
B3 H3 1.1000 . ?
B4 C1 1.699(4) . ?
B4 B7 1.763(6) . ?
B4 B8 1.777(5) . ?
B4 B5 1.795(5) . ?
B4 H4 1.1000 . ?
B5 C1 1.714(5) . ?
B5 C1 1.714(5) 6_565 ?
B5 B4 1.795(5) 6_565 ?
B5 B8 1.797(7) . ?
B5 H5 1.1000 . ?
B6 B3 1.786(5) 6_565 ?
B6 B7 1.807(7) 6_565 ?
B6 B7 1.807(7) . ?
B6 H6 1.1000 . ?
B7 B7 1.783(8) 6_565 ?
B7 B8 1.789(7) . ?
B7 H7 1.1000 . ?
B8 B4 1.777(5) 6_565 ?
B8 B7 1.789(7) 6_565 ?
B8 H8 1.1000 . ?
C1 C1 1.796(6) 6_565 ?
C2 C4 1.523(5) . ?
C2 C3 1.537(5) . ?
C2 H2A 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.526(5) . ?
C5 C7 1.538(4) . ?
C5 H5A 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P1 97.55(4) . 6_565 ?
P1 Cu1 Cl1 120.53(3) . . ?
P1 Cu1 Cl1 120.53(3) 6_565 . ?
P1 Cu1 Cl1 113.68(3) . 5_666 ?
P1 Cu1 Cl1 113.68(3) 6_565 5_666 ?
Cl1 Cu1 Cl1 92.01(4) . 5_666 ?
Cu1 Cl1 Cu1 87.99(4) . 5_666 ?
C2 P1 C5 104.11(15) . . ?
C2 P1 C1 107.11(14) . . ?
C5 P1 C1 100.75(14) . . ?
C2 P1 Cu1 116.44(11) . . ?
C5 P1 Cu1 120.98(10) . . ?
C1 P1 Cu1 105.68(9) . . ?
C1 B2 C1 62.9(3) 6_565 . ?
C1 B2 B3 108.5(3) 6_565 . ?
C1 B2 B3 58.30(19) . . ?
C1 B2 B3 58.30(19) 6_565 6_565 ?
C1 B2 B3 108.5(3) . 6_565 ?
B3 B2 B3 107.8(4) . 6_565 ?
C1 B2 B6 105.9(3) 6_565 . ?
C1 B2 B6 105.9(3) . . ?
B3 B2 B6 59.6(2) . . ?
B3 B2 B6 59.6(2) 6_565 . ?
C1 B2 H2 121.5 6_565 . ?
C1 B2 H2 121.5 . . ?
B3 B2 H2 122.0 . . ?
B3 B2 H2 122.0 6_565 . ?
B6 B2 H2 123.5 . . ?
C1 B3 B4 58.26(19) . . ?
C1 B3 B7 105.4(3) . . ?
B4 B3 B7 59.5(2) . . ?
C1 B3 B6 106.8(3) . . ?
B4 B3 B6 108.4(3) . . ?
B7 B3 B6 60.9(3) . . ?
C1 B3 B2 58.7(2) . . ?
B4 B3 B2 106.2(3) . . ?
B7 B3 B2 107.7(3) . . ?
B6 B3 B2 60.3(2) . . ?
C1 B3 H3 123.9 . . ?
B4 B3 H3 122.5 . . ?
B7 B3 H3 122.1 . . ?
B6 B3 H3 121.0 . . ?
B2 B3 H3 122.4 . . ?
C1 B4 B7 106.8(3) . . ?
C1 B4 B3 59.16(19) . . ?
B7 B4 B3 60.4(2) . . ?
C1 B4 B8 107.0(3) . . ?
B7 B4 B8 60.7(3) . . ?
B3 B4 B8 109.0(3) . . ?
C1 B4 B5 58.7(2) . . ?
B7 B4 B5 108.3(3) . . ?
B3 B4 B5 107.3(3) . . ?
B8 B4 B5 60.4(3) . . ?
C1 B4 H4 123.3 . . ?
B7 B4 H4 121.5 . . ?
B3 B4 H4 121.6 . . ?
B8 B4 H4 121.1 . . ?
B5 B4 H4 122.1 . . ?
C1 B5 C1 63.2(3) . 6_565 ?
C1 B5 B4 57.83(19) . . ?
C1 B5 B4 108.0(3) 6_565 . ?
C1 B5 B4 108.0(3) . 6_565 ?
C1 B5 B4 57.83(19) 6_565 6_565 ?
B4 B5 B4 107.0(4) . 6_565 ?
C1 B5 B8 105.5(3) . . ?
C1 B5 B8 105.5(3) 6_565 . ?
B4 B5 B8 59.3(2) . . ?
B4 B5 B8 59.3(2) 6_565 . ?
C1 B5 H5 121.7 . . ?
C1 B5 H5 121.7 6_565 . ?
B4 B5 H5 122.5 . . ?
B4 B5 H5 122.5 6_565 . ?
B8 B5 H5 123.7 . . ?
B3 B6 B3 108.7(4) . 6_565 ?
B3 B6 B2 60.1(2) . . ?
B3 B6 B2 60.1(2) 6_565 . ?
B3 B6 B7 107.0(4) . 6_565 ?
B3 B6 B7 59.3(2) 6_565 6_565 ?
B2 B6 B7 106.3(4) . 6_565 ?
B3 B6 B7 59.3(2) . . ?
B3 B6 B7 107.0(4) 6_565 . ?
B2 B6 B7 106.3(4) . . ?
B7 B6 B7 59.1(3) 6_565 . ?
B3 B6 H6 121.5 . . ?
B3 B6 H6 121.5 6_565 . ?
B2 B6 H6 122.5 . . ?
B7 B6 H6 122.9 6_565 . ?
B7 B6 H6 122.9 . . ?
B4 B7 B3 60.1(2) . . ?
B4 B7 B7 108.23(18) . 6_565 ?
B3 B7 B7 108.37(18) . 6_565 ?
B4 B7 B8 60.0(2) . . ?
B3 B7 B8 108.2(3) . . ?
B7 B7 B8 60.12(17) 6_565 . ?
B4 B7 B6 107.9(3) . . ?
B3 B7 B6 59.8(2) . . ?
B7 B7 B6 60.43(17) 6_565 . ?
B8 B7 B6 108.3(3) . . ?
B4 B7 H7 121.7 . . ?
B3 B7 H7 121.6 . . ?
B7 B7 H7 121.4 6_565 . ?
B8 B7 H7 121.5 . . ?
B6 B7 H7 121.7 . . ?
B4 B8 B4 108.6(4) . 6_565 ?
B4 B8 B7 59.2(2) . . ?
B4 B8 B7 107.3(4) 6_565 . ?
B4 B8 B7 107.3(4) . 6_565 ?
B4 B8 B7 59.2(2) 6_565 6_565 ?
B7 B8 B7 59.8(3) . 6_565 ?
B4 B8 B5 60.3(2) . . ?
B4 B8 B5 60.3(2) 6_565 . ?
B7 B8 B5 107.1(3) . . ?
B7 B8 B5 107.1(3) 6_565 . ?
B4 B8 H8 121.6 . . ?
B4 B8 H8 121.6 6_565 . ?
B7 B8 H8 122.5 . . ?
B7 B8 H8 122.5 6_565 . ?
B5 B8 H8 122.0 . . ?
B4 C1 B3 62.6(2) . . ?
B4 C1 B5 63.5(2) . . ?
B3 C1 B5 113.8(3) . . ?
B4 C1 B2 113.1(3) . . ?
B3 C1 B2 63.0(2) . . ?
B5 C1 B2 109.5(2) . . ?
B4 C1 C1 108.72(16) . 6_565 ?
B3 C1 C1 108.84(16) . 6_565 ?
B5 C1 C1 58.42(13) . 6_565 ?
B2 C1 C1 58.56(13) . 6_565 ?
B4 C1 P1 125.9(2) . . ?
B3 C1 P1 124.5(2) . . ?
B5 C1 P1 117.1(2) . . ?
B2 C1 P1 115.9(2) . . ?
C1 C1 P1 115.44(9) 6_565 . ?
C4 C2 C3 108.5(3) . . ?
C4 C2 P1 116.5(2) . . ?
C3 C2 P1 105.0(2) . . ?
C4 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
P1 C2 H2A 108.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C7 111.3(3) . . ?
C6 C5 P1 116.5(2) . . ?
C7 C5 P1 110.8(2) . . ?
C6 C5 H5A 105.8 . . ?
C7 C5 H5A 105.8 . . ?
P1 C5 H5A 105.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Cu1 Cl1 Cu1 -119.17(3) . . . 5_666 ?
P1 Cu1 Cl1 Cu1 119.17(3) 6_565 . . 5_666 ?
Cl1 Cu1 Cl1 Cu1 0.0 5_666 . . 5_666 ?
P1 Cu1 P1 C2 -122.88(11) 6_565 . . . ?
Cl1 Cu1 P1 C2 104.81(12) . . . . ?
Cl1 Cu1 P1 C2 -2.84(12) 5_666 . . . ?
P1 Cu1 P1 C5 109.10(13) 6_565 . . . ?
Cl1 Cu1 P1 C5 -23.21(13) . . . . ?
Cl1 Cu1 P1 C5 -130.87(13) 5_666 . . . ?
P1 Cu1 P1 C1 -4.14(11) 6_565 . . . ?
Cl1 Cu1 P1 C1 -136.45(10) . . . . ?
Cl1 Cu1 P1 C1 115.90(10) 5_666 . . . ?
C1 B2 B3 C1 -39.5(2) 6_565 . . . ?
B3 B2 B3 C1 -101.2(3) 6_565 . . . ?
B6 B2 B3 C1 -137.4(3) . . . . ?
C1 B2 B3 B4 -4.3(3) 6_565 . . . ?
C1 B2 B3 B4 35.1(2) . . . . ?
B3 B2 B3 B4 -66.0(4) 6_565 . . . ?
B6 B2 B3 B4 -102.3(4) . . . . ?
C1 B2 B3 B7 58.2(4) 6_565 . . . ?
C1 B2 B3 B7 97.6(3) . . . . ?
B3 B2 B3 B7 -3.5(5) 6_565 . . . ?
B6 B2 B3 B7 -39.8(3) . . . . ?
C1 B2 B3 B6 97.9(3) 6_565 . . . ?
C1 B2 B3 B6 137.4(3) . . . . ?
B3 B2 B3 B6 36.2(4) 6_565 . . . ?
B7 B3 B4 C1 -136.6(3) . . . . ?
B6 B3 B4 C1 -98.8(3) . . . . ?
B2 B3 B4 C1 -35.3(2) . . . . ?
C1 B3 B4 B7 136.6(3) . . . . ?
B6 B3 B4 B7 37.8(3) . . . . ?
B2 B3 B4 B7 101.3(3) . . . . ?
C1 B3 B4 B8 98.9(3) . . . . ?
B7 B3 B4 B8 -37.7(3) . . . . ?
B6 B3 B4 B8 0.1(4) . . . . ?
B2 B3 B4 B8 63.6(3) . . . . ?
C1 B3 B4 B5 35.0(2) . . . . ?
B7 B3 B4 B5 -101.6(3) . . . . ?
B6 B3 B4 B5 -63.8(3) . . . . ?
B2 B3 B4 B5 -0.3(3) . . . . ?
B7 B4 B5 C1 -99.0(3) . . . . ?
B3 B4 B5 C1 -35.2(2) . . . . ?
B8 B4 B5 C1 -137.7(3) . . . . ?
C1 B4 B5 C1 40.1(2) . . . 6_565 ?
B7 B4 B5 C1 -58.9(4) . . . 6_565 ?
B3 B4 B5 C1 4.8(4) . . . 6_565 ?
B8 B4 B5 C1 -97.6(3) . . . 6_565 ?
C1 B4 B5 B4 101.0(3) . . . 6_565 ?
B7 B4 B5 B4 2.0(5) . . . 6_565 ?
B3 B4 B5 B4 65.8(4) . . . 6_565 ?
B8 B4 B5 B4 -36.7(4) . . . 6_565 ?
C1 B4 B5 B8 137.7(3) . . . . ?
B7 B4 B5 B8 38.7(3) . . . . ?
B3 B4 B5 B8 102.5(3) . . . . ?
C1 B3 B6 B3 0.4(5) . . . 6_565 ?
B4 B3 B6 B3 61.8(5) . . . 6_565 ?
B7 B3 B6 B3 99.1(4) . . . 6_565 ?
B2 B3 B6 B3 -36.7(4) . . . 6_565 ?
C1 B3 B6 B2 37.1(3) . . . . ?
B4 B3 B6 B2 98.5(3) . . . . ?
B7 B3 B6 B2 135.8(3) . . . . ?
C1 B3 B6 B7 -62.2(4) . . . 6_565 ?
B4 B3 B6 B7 -0.8(4) . . . 6_565 ?
B7 B3 B6 B7 36.4(3) . . . 6_565 ?
B2 B3 B6 B7 -99.4(3) . . . 6_565 ?
C1 B3 B6 B7 -98.6(3) . . . . ?
B4 B3 B6 B7 -37.2(3) . . . . ?
B2 B3 B6 B7 -135.8(3) . . . . ?
C1 B2 B6 B3 -102.5(3) 6_565 . . . ?
C1 B2 B6 B3 -36.8(2) . . . . ?
B3 B2 B6 B3 -139.2(4) 6_565 . . . ?
C1 B2 B6 B3 36.8(2) 6_565 . . 6_565 ?
C1 B2 B6 B3 102.5(3) . . . 6_565 ?
B3 B2 B6 B3 139.2(4) . . . 6_565 ?
C1 B2 B6 B7 -1.9(3) 6_565 . . 6_565 ?
C1 B2 B6 B7 63.8(2) . . . 6_565 ?
B3 B2 B6 B7 100.6(3) . . . 6_565 ?
B3 B2 B6 B7 -38.7(2) 6_565 . . 6_565 ?
C1 B2 B6 B7 -63.8(2) 6_565 . . . ?
C1 B2 B6 B7 1.9(3) . . . . ?
B3 B2 B6 B7 38.7(2) . . . . ?
B3 B2 B6 B7 -100.6(3) 6_565 . . . ?
C1 B4 B7 B3 38.0(2) . . . . ?
B8 B4 B7 B3 138.5(3) . . . . ?
B5 B4 B7 B3 99.9(3) . . . . ?
C1 B4 B7 B7 -63.1(2) . . . 6_565 ?
B3 B4 B7 B7 -101.14(19) . . . 6_565 ?
B8 B4 B7 B7 37.3(2) . . . 6_565 ?
B5 B4 B7 B7 -1.2(3) . . . 6_565 ?
C1 B4 B7 B8 -100.4(3) . . . . ?
B3 B4 B7 B8 -138.5(3) . . . . ?
B5 B4 B7 B8 -38.6(3) . . . . ?
C1 B4 B7 B6 0.8(4) . . . . ?
B3 B4 B7 B6 -37.2(3) . . . . ?
B8 B4 B7 B6 101.2(3) . . . . ?
B5 B4 B7 B6 62.7(4) . . . . ?
C1 B3 B7 B4 -37.3(2) . . . . ?
B6 B3 B7 B4 -138.2(3) . . . . ?
B2 B3 B7 B4 -98.7(3) . . . . ?
C1 B3 B7 B7 63.6(2) . . . 6_565 ?
B4 B3 B7 B7 100.91(19) . . . 6_565 ?
B6 B3 B7 B7 -37.3(2) . . . 6_565 ?
B2 B3 B7 B7 2.2(3) . . . 6_565 ?
C1 B3 B7 B8 -0.1(4) . . . . ?
B4 B3 B7 B8 37.2(3) . . . . ?
B6 B3 B7 B8 -101.0(3) . . . . ?
B2 B3 B7 B8 -61.5(4) . . . . ?
C1 B3 B7 B6 100.9(3) . . . . ?
B4 B3 B7 B6 138.2(3) . . . . ?
B2 B3 B7 B6 39.5(3) . . . . ?
B3 B6 B7 B4 37.4(3) . . . . ?
B3 B6 B7 B4 -64.7(4) 6_565 . . . ?
B2 B6 B7 B4 -1.7(3) . . . . ?
B7 B6 B7 B4 -101.2(3) 6_565 . . . ?
B3 B6 B7 B3 -102.1(4) 6_565 . . . ?
B2 B6 B7 B3 -39.1(2) . . . . ?
B7 B6 B7 B3 -138.6(2) 6_565 . . . ?
B3 B6 B7 B7 138.6(2) . . . 6_565 ?
B3 B6 B7 B7 36.50(18) 6_565 . . 6_565 ?
B2 B6 B7 B7 99.5(2) . . . 6_565 ?
B3 B6 B7 B8 100.9(3) . . . . ?
B3 B6 B7 B8 -1.2(4) 6_565 . . . ?
B2 B6 B7 B8 61.8(3) . . . . ?
B7 B6 B7 B8 -37.7(3) 6_565 . . . ?
C1 B4 B8 B4 0.6(5) . . . 6_565 ?
B7 B4 B8 B4 -99.5(4) . . . 6_565 ?
B3 B4 B8 B4 -61.9(5) . . . 6_565 ?
B5 B4 B8 B4 37.6(4) . . . 6_565 ?
C1 B4 B8 B7 100.1(3) . . . . ?
B3 B4 B8 B7 37.6(3) . . . . ?
B5 B4 B8 B7 137.1(3) . . . . ?
C1 B4 B8 B7 63.2(4) . . . 6_565 ?
B7 B4 B8 B7 -36.9(3) . . . 6_565 ?
B3 B4 B8 B7 0.6(4) . . . 6_565 ?
B5 B4 B8 B7 100.1(3) . . . 6_565 ?
C1 B4 B8 B5 -37.0(3) . . . . ?
B7 B4 B8 B5 -137.1(3) . . . . ?
B3 B4 B8 B5 -99.5(3) . . . . ?
B3 B7 B8 B4 -37.2(3) . . . . ?
B7 B7 B8 B4 -138.4(2) 6_565 . . . ?
B6 B7 B8 B4 -100.5(3) . . . . ?
B4 B7 B8 B4 101.7(4) . . . 6_565 ?
B3 B7 B8 B4 64.4(4) . . . 6_565 ?
B7 B7 B8 B4 -36.71(18) 6_565 . . 6_565 ?
B6 B7 B8 B4 1.2(4) . . . 6_565 ?
B4 B7 B8 B7 138.4(2) . . . 6_565 ?
B3 B7 B8 B7 101.1(2) . . . 6_565 ?
B6 B7 B8 B7 37.9(3) . . . 6_565 ?
B4 B7 B8 B5 38.2(2) . . . . ?
B3 B7 B8 B5 1.0(3) . . . . ?
B7 B7 B8 B5 -100.2(2) 6_565 . . . ?
B6 B7 B8 B5 -62.3(3) . . . . ?
C1 B5 B8 B4 36.2(2) . . . . ?
C1 B5 B8 B4 102.1(3) 6_565 . . . ?
B4 B5 B8 B4 138.3(4) 6_565 . . . ?
C1 B5 B8 B4 -102.1(3) . . . 6_565 ?
C1 B5 B8 B4 -36.2(2) 6_565 . . 6_565 ?
B4 B5 B8 B4 -138.3(4) . . . 6_565 ?
C1 B5 B8 B7 -1.5(3) . . . . ?
C1 B5 B8 B7 64.3(2) 6_565 . . . ?
B4 B5 B8 B7 -37.7(2) . . . . ?
B4 B5 B8 B7 100.6(3) 6_565 . . . ?
C1 B5 B8 B7 -64.3(2) . . . 6_565 ?
C1 B5 B8 B7 1.5(3) 6_565 . . 6_565 ?
B4 B5 B8 B7 -100.6(3) . . . 6_565 ?
B4 B5 B8 B7 37.7(2) 6_565 . . 6_565 ?
B7 B4 C1 B3 -38.6(3) . . . . ?
B8 B4 C1 B3 -102.4(4) . . . . ?
B5 B4 C1 B3 -140.1(3) . . . . ?
B7 B4 C1 B5 101.5(3) . . . . ?
B3 B4 C1 B5 140.1(3) . . . . ?
B8 B4 C1 B5 37.7(3) . . . . ?
B7 B4 C1 B2 0.4(3) . . . . ?
B3 B4 C1 B2 39.0(2) . . . . ?
B8 B4 C1 B2 -63.3(4) . . . . ?
B5 B4 C1 B2 -101.1(3) . . . . ?
B7 B4 C1 C1 63.4(3) . . . 6_565 ?
B3 B4 C1 C1 102.03(18) . . . 6_565 ?
B8 B4 C1 C1 -0.4(3) . . . 6_565 ?
B5 B4 C1 C1 -38.1(2) . . . 6_565 ?
B7 B4 C1 P1 -153.0(2) . . . . ?
B3 B4 C1 P1 -114.4(3) . . . . ?
B8 B4 C1 P1 143.2(3) . . . . ?
B5 B4 C1 P1 105.5(3) . . . . ?
B7 B3 C1 B4 37.9(3) . . . . ?
B6 B3 C1 B4 101.6(3) . . . . ?
B2 B3 C1 B4 139.5(3) . . . . ?
B4 B3 C1 B5 -38.8(2) . . . . ?
B7 B3 C1 B5 -0.9(3) . . . . ?
B6 B3 C1 B5 62.7(4) . . . . ?
B2 B3 C1 B5 100.6(3) . . . . ?
B4 B3 C1 B2 -139.5(3) . . . . ?
B7 B3 C1 B2 -101.6(3) . . . . ?
B6 B3 C1 B2 -37.9(3) . . . . ?
B4 B3 C1 C1 -101.82(18) . . . 6_565 ?
B7 B3 C1 C1 -63.9(3) . . . 6_565 ?
B6 B3 C1 C1 -0.3(3) . . . 6_565 ?
B2 B3 C1 C1 37.6(2) . . . 6_565 ?
B4 B3 C1 P1 116.4(3) . . . . ?
B7 B3 C1 P1 154.3(2) . . . . ?
B6 B3 C1 P1 -142.1(3) . . . . ?
B2 B3 C1 P1 -104.2(3) . . . . ?
C1 B5 C1 B4 -136.7(2) 6_565 . . . ?
B4 B5 C1 B4 -99.1(4) 6_565 . . . ?
B8 B5 C1 B4 -36.9(2) . . . . ?
C1 B5 C1 B3 -98.2(2) 6_565 . . . ?
B4 B5 C1 B3 38.5(3) . . . . ?
B4 B5 C1 B3 -60.6(3) 6_565 . . . ?
B8 B5 C1 B3 1.6(3) . . . . ?
C1 B5 C1 B2 -29.9(3) 6_565 . . . ?
B4 B5 C1 B2 106.8(3) . . . . ?
B4 B5 C1 B2 7.7(4) 6_565 . . . ?
B8 B5 C1 B2 69.9(3) . . . . ?
B4 B5 C1 C1 136.7(2) . . . 6_565 ?
B4 B5 C1 C1 37.62(17) 6_565 . . 6_565 ?
B8 B5 C1 C1 99.8(2) . . . 6_565 ?
C1 B5 C1 P1 104.60(18) 6_565 . . . ?
B4 B5 C1 P1 -118.7(3) . . . . ?
B4 B5 C1 P1 142.2(2) 6_565 . . . ?
B8 B5 C1 P1 -155.6(2) . . . . ?
C1 B2 C1 B4 98.5(2) 6_565 . . . ?
B3 B2 C1 B4 -38.8(3) . . . . ?
B3 B2 C1 B4 61.1(3) 6_565 . . . ?
B6 B2 C1 B4 -1.5(3) . . . . ?
C1 B2 C1 B3 137.4(2) 6_565 . . . ?
B3 B2 C1 B3 99.9(4) 6_565 . . . ?
B6 B2 C1 B3 37.4(2) . . . . ?
C1 B2 C1 B5 29.9(3) 6_565 . . . ?
B3 B2 C1 B5 -107.5(3) . . . . ?
B3 B2 C1 B5 -7.5(4) 6_565 . . . ?
B6 B2 C1 B5 -70.1(3) . . . . ?
B3 B2 C1 C1 -137.4(2) . . . 6_565 ?
B3 B2 C1 C1 -37.42(16) 6_565 . . 6_565 ?
B6 B2 C1 C1 -100.0(2) . . . 6_565 ?
C1 B2 C1 P1 -105.24(17) 6_565 . . . ?
B3 B2 C1 P1 117.4(2) . . . . ?
B3 B2 C1 P1 -142.7(2) 6_565 . . . ?
B6 B2 C1 P1 154.7(2) . . . . ?
C2 P1 C1 B4 -13.7(3) . . . . ?
C5 P1 C1 B4 94.8(3) . . . . ?
Cu1 P1 C1 B4 -138.5(2) . . . . ?
C2 P1 C1 B3 -92.6(3) . . . . ?
C5 P1 C1 B3 15.9(3) . . . . ?
Cu1 P1 C1 B3 142.6(2) . . . . ?
C2 P1 C1 B5 61.9(2) . . . . ?
C5 P1 C1 B5 170.4(2) . . . . ?
Cu1 P1 C1 B5 -62.9(2) . . . . ?
C2 P1 C1 B2 -166.48(19) . . . . ?
C5 P1 C1 B2 -57.9(2) . . . . ?
Cu1 P1 C1 B2 68.7(2) . . . . ?
C2 P1 C1 C1 127.79(11) . . . 6_565 ?
C5 P1 C1 C1 -123.67(11) . . . 6_565 ?
Cu1 P1 C1 C1 3.02(8) . . . 6_565 ?
C5 P1 C2 C4 -168.0(2) . . . . ?
C1 P1 C2 C4 -61.8(3) . . . . ?
Cu1 P1 C2 C4 56.1(3) . . . . ?
C5 P1 C2 C3 71.9(2) . . . . ?
C1 P1 C2 C3 178.1(2) . . . . ?
Cu1 P1 C2 C3 -63.9(2) . . . . ?
C2 P1 C5 C6 24.8(3) . . . . ?
C1 P1 C5 C6 -86.1(3) . . . . ?
Cu1 P1 C5 C6 158.1(2) . . . . ?
C2 P1 C5 C7 -103.9(3) . . . . ?
C1 P1 C5 C7 145.2(2) . . . . ?
Cu1 P1 C5 C7 29.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.087

# Attachment '061210b.cif'

data_061210b
_database_code_depnum_ccdc_archive 'CCDC 636581'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H76 B20 Cu2 I2 P4'
_chemical_formula_sum            'C28 H76 B20 Cu2 I2 P4'
_chemical_formula_weight         1133.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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/m '

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

_cell_length_a                   24.32(2)
_cell_length_b                   14.712(10)
_cell_length_c                   7.874(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.227(12)
_cell_angle_gamma                90.00
_cell_volume                     2817(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2125
_cell_measurement_theta_min      2.587
_cell_measurement_theta_max      25.781

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    1.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6367
_exptl_absorpt_correction_T_max  0.7290
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6642
_diffrn_reflns_av_R_equivalents  0.1709
_diffrn_reflns_av_sigmaI/netI    0.1570
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2537
_reflns_number_gt                1594
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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^)+(0.0875P)^2^+25.2856P] 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         2537
_refine_ls_number_parameters     140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.2136
_refine_ls_wR_factor_gt          0.1736
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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 0.93118(6) 1.0000 0.0855(2) 0.0299(5) Uani 1 2 d S . .
I1 I 0.97023(3) 1.0000 -0.23296(12) 0.0368(4) Uani 1 2 d S . .
C1 C 0.8040(3) 0.9404(8) 0.1801(12) 0.032(2) Uani 1 1 d . . .
P1 P 0.87202(9) 0.88266(18) 0.1362(3) 0.0272(6) Uani 1 1 d . . .
C2 C 0.8613(4) 0.7980(8) -0.0381(12) 0.035(2) Uani 1 1 d . . .
H2 H 0.8352 0.7519 0.0010 0.042 Uiso 1 1 calc R . .
B2 B 0.7727(7) 1.0000 0.014(3) 0.039(4) Uani 1 2 d S . .
H2A H 0.7882 1.0000 -0.1171 0.047 Uiso 1 2 calc SR . .
B3 B 0.7428(5) 0.9015(10) 0.1077(18) 0.045(3) Uani 1 1 d . . .
H3 H 0.7385 0.8374 0.0369 0.054 Uiso 1 1 calc R . .
B4 B 0.7568(5) 0.9010(10) 0.3281(17) 0.042(3) Uani 1 1 d . . .
H4 H 0.7610 0.8377 0.4012 0.050 Uiso 1 1 calc R . .
B5 B 0.7992(7) 1.0000 0.366(2) 0.032(4) Uani 1 2 d S . .
H5A H 0.8325 1.0000 0.4614 0.038 Uiso 1 2 calc SR . .
B6 B 0.7024(7) 1.0000 0.060(3) 0.050(5) Uani 1 2 d S . .
H6 H 0.6714 1.0000 -0.0419 0.060 Uiso 1 2 calc SR . .
B7 B 0.6931(5) 0.9407(11) 0.2553(19) 0.051(4) Uani 1 1 d . . .
H7 H 0.6552 0.9022 0.2803 0.061 Uiso 1 1 calc R . .
B8 B 0.7272(8) 1.0000 0.416(3) 0.055(6) Uani 1 2 d S . .
H8 H 0.7126 1.0000 0.5480 0.066 Uiso 1 2 calc SR . .
C3 C 0.8408(5) 0.8361(9) -0.2084(13) 0.042(3) Uani 1 1 d . . .
H3A H 0.8657 0.8821 -0.2475 0.064 Uiso 1 1 calc R . .
H3B H 0.8049 0.8621 -0.1937 0.064 Uiso 1 1 calc R . .
H3C H 0.8388 0.7879 -0.2904 0.064 Uiso 1 1 calc R . .
C4 C 0.9171(5) 0.7528(9) -0.0645(16) 0.049(3) Uani 1 1 d . . .
H4A H 0.9137 0.7057 -0.1482 0.073 Uiso 1 1 calc R . .
H4B H 0.9296 0.7270 0.0407 0.073 Uiso 1 1 calc R . .
H4C H 0.9432 0.7973 -0.1028 0.073 Uiso 1 1 calc R . .
C5 C 0.8789(4) 0.8101(8) 0.3274(13) 0.036(2) Uani 1 1 d . . .
H5 H 0.8609 0.8437 0.4192 0.043 Uiso 1 1 calc R . .
C6 C 0.9391(5) 0.7990(10) 0.3830(16) 0.054(3) Uani 1 1 d . . .
H6A H 0.9419 0.7505 0.4640 0.081 Uiso 1 1 calc R . .
H6B H 0.9517 0.8545 0.4341 0.081 Uiso 1 1 calc R . .
H6C H 0.9613 0.7853 0.2858 0.081 Uiso 1 1 calc R . .
C7 C 0.8505(5) 0.7155(10) 0.3232(17) 0.056(3) Uani 1 1 d . . .
H7A H 0.8702 0.6760 0.2479 0.084 Uiso 1 1 calc R . .
H7B H 0.8133 0.7221 0.2837 0.084 Uiso 1 1 calc R . .
H7C H 0.8505 0.6899 0.4353 0.084 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
Cu1 0.0245(8) 0.0224(11) 0.0429(10) 0.000 0.0024(7) 0.000
I1 0.0268(5) 0.0391(7) 0.0445(6) 0.000 0.0010(4) 0.000
C1 0.020(4) 0.038(7) 0.040(5) 0.003(5) 0.002(4) 0.000(5)
P1 0.0241(12) 0.0203(15) 0.0371(13) 0.0013(11) -0.0018(9) -0.0007(11)
C2 0.034(5) 0.029(7) 0.043(6) -0.004(5) -0.002(4) -0.010(5)
B2 0.028(8) 0.019(10) 0.071(12) 0.000 -0.009(8) 0.000
B3 0.035(6) 0.031(8) 0.069(9) -0.001(7) 0.003(6) -0.011(6)
B4 0.029(6) 0.032(8) 0.064(8) -0.001(7) 0.012(5) 0.000(6)
B5 0.035(8) 0.024(10) 0.037(8) 0.000 -0.001(7) 0.000
B6 0.032(9) 0.031(12) 0.087(15) 0.000 -0.013(9) 0.000
B7 0.029(6) 0.043(9) 0.081(10) 0.007(8) 0.016(6) -0.006(6)
B8 0.044(10) 0.031(12) 0.090(15) 0.000 0.012(10) 0.000
C3 0.049(6) 0.030(7) 0.048(6) -0.007(5) -0.002(5) -0.007(6)
C4 0.055(7) 0.030(7) 0.062(7) -0.015(6) 0.007(5) -0.002(6)
C5 0.031(5) 0.028(7) 0.047(6) 0.010(5) -0.003(4) -0.008(5)
C6 0.054(7) 0.042(8) 0.065(8) 0.026(7) -0.008(6) -0.006(6)
C7 0.056(7) 0.041(9) 0.071(8) 0.021(7) 0.003(6) -0.013(7)

_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 2.283(3) . ?
Cu1 P1 2.283(3) 6_575 ?
Cu1 I1 2.660(3) 5_775 ?
Cu1 I1 2.685(2) . ?
I1 Cu1 2.660(3) 5_775 ?
C1 B3 1.691(15) . ?
C1 B5 1.714(17) . ?
C1 B4 1.738(15) . ?
C1 B2 1.747(19) . ?
C1 C1 1.75(2) 6_575 ?
C1 P1 1.893(10) . ?
P1 C5 1.853(10) . ?
P1 C2 1.870(11) . ?
C2 C4 1.526(15) . ?
C2 C3 1.535(15) . ?
C2 H2 0.9800 . ?
B2 C1 1.747(19) 6_575 ?
B2 B6 1.75(2) . ?
B2 B3 1.783(17) . ?
B2 B3 1.783(17) 6_575 ?
B2 H2A 1.1000 . ?
B3 B4 1.77(2) . ?
B3 B7 1.776(19) . ?
B3 B6 1.789(18) . ?
B3 H3 1.1000 . ?
B4 B7 1.749(18) . ?
B4 B8 1.766(18) . ?
B4 B5 1.809(17) . ?
B4 H4 1.1000 . ?
B5 C1 1.714(17) 6_575 ?
B5 B8 1.80(2) . ?
B5 B4 1.809(17) 6_575 ?
B5 H5A 1.1000 . ?
B6 B7 1.78(2) 6_575 ?
B6 B7 1.78(2) . ?
B6 B3 1.789(18) 6_575 ?
B6 H6 1.1000 . ?
B7 B8 1.74(3) . ?
B7 B7 1.75(3) 6_575 ?
B7 H7 1.1000 . ?
B8 B7 1.74(3) 6_575 ?
B8 B4 1.766(18) 6_575 ?
B8 H8 1.1000 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.535(14) . ?
C5 C7 1.553(16) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P1 98.23(15) . 6_575 ?
P1 Cu1 I1 119.42(8) . 5_775 ?
P1 Cu1 I1 119.42(8) 6_575 5_775 ?
P1 Cu1 I1 112.87(8) . . ?
P1 Cu1 I1 112.87(8) 6_575 . ?
I1 Cu1 I1 94.93(7) 5_775 . ?
Cu1 I1 Cu1 85.07(7) 5_775 . ?
B3 C1 B5 113.5(8) . . ?
B3 C1 B4 62.0(7) . . ?
B5 C1 B4 63.2(7) . . ?
B3 C1 B2 62.4(7) . . ?
B5 C1 B2 110.7(9) . . ?
B4 C1 B2 112.5(9) . . ?
B3 C1 C1 109.8(6) . 6_575 ?
B5 C1 C1 59.2(5) . 6_575 ?
B4 C1 C1 109.5(6) . 6_575 ?
B2 C1 C1 59.9(5) . 6_575 ?
B3 C1 P1 123.7(8) . . ?
B5 C1 P1 116.6(7) . . ?
B4 C1 P1 123.6(8) . . ?
B2 C1 P1 117.8(8) . . ?
C1 C1 P1 116.7(3) 6_575 . ?
C5 P1 C2 103.0(5) . . ?
C5 P1 C1 100.7(5) . . ?
C2 P1 C1 108.3(4) . . ?
C5 P1 Cu1 121.5(3) . . ?
C2 P1 Cu1 117.4(3) . . ?
C1 P1 Cu1 104.2(4) . . ?
C4 C2 C3 109.1(9) . . ?
C4 C2 P1 105.6(7) . . ?
C3 C2 P1 116.2(8) . . ?
C4 C2 H2 108.6 . . ?
C3 C2 H2 108.6 . . ?
P1 C2 H2 108.6 . . ?
C1 B2 C1 60.3(10) 6_575 . ?
C1 B2 B6 105.5(12) 6_575 . ?
C1 B2 B6 105.5(12) . . ?
C1 B2 B3 106.0(12) 6_575 . ?
C1 B2 B3 57.2(7) . . ?
B6 B2 B3 60.9(7) . . ?
C1 B2 B3 57.2(7) 6_575 6_575 ?
C1 B2 B3 106.0(12) . 6_575 ?
B6 B2 B3 60.9(7) . 6_575 ?
B3 B2 B3 108.7(14) . 6_575 ?
C1 B2 H2A 123.6 6_575 . ?
C1 B2 H2A 123.6 . . ?
B6 B2 H2A 122.2 . . ?
B3 B2 H2A 122.0 . . ?
B3 B2 H2A 122.0 6_575 . ?
C1 B3 B4 60.3(7) . . ?
C1 B3 B7 105.7(10) . . ?
B4 B3 B7 59.2(7) . . ?
C1 B3 B2 60.3(8) . . ?
B4 B3 B2 109.4(11) . . ?
B7 B3 B2 106.7(11) . . ?
C1 B3 B6 106.2(10) . . ?
B4 B3 B6 108.2(12) . . ?
B7 B3 B6 60.0(10) . . ?
B2 B3 B6 58.6(9) . . ?
C1 B3 H3 122.8 . . ?
B4 B3 H3 120.8 . . ?
B7 B3 H3 123.1 . . ?
B2 B3 H3 121.6 . . ?
B6 B3 H3 122.5 . . ?
C1 B4 B7 104.8(9) . . ?
C1 B4 B8 105.0(11) . . ?
B7 B4 B8 59.5(10) . . ?
C1 B4 B3 57.7(6) . . ?
B7 B4 B3 60.7(8) . . ?
B8 B4 B3 107.7(13) . . ?
C1 B4 B5 57.7(7) . . ?
B7 B4 B5 106.9(10) . . ?
B8 B4 B5 60.3(9) . . ?
B3 B4 B5 105.6(10) . . ?
C1 B4 H4 124.9 . . ?
B7 B4 H4 122.3 . . ?
B8 B4 H4 122.0 . . ?
B3 B4 H4 122.3 . . ?
B5 B4 H4 122.8 . . ?
C1 B5 C1 61.6(9) 6_575 . ?
C1 B5 B8 104.8(11) 6_575 . ?
C1 B5 B8 104.8(11) . . ?
C1 B5 B4 108.0(10) 6_575 . ?
C1 B5 B4 59.0(6) . . ?
B8 B5 B4 58.7(6) . . ?
C1 B5 B4 59.0(6) 6_575 6_575 ?
C1 B5 B4 108.0(10) . 6_575 ?
B8 B5 B4 58.7(6) . 6_575 ?
B4 B5 B4 107.2(12) . 6_575 ?
C1 B5 H5A 122.0 6_575 . ?
C1 B5 H5A 122.0 . . ?
B8 B5 H5A 124.6 . . ?
B4 B5 H5A 122.1 . . ?
B4 B5 H5A 122.1 6_575 . ?
B2 B6 B7 107.9(11) . 6_575 ?
B2 B6 B7 107.9(11) . . ?
B7 B6 B7 58.6(12) 6_575 . ?
B2 B6 B3 60.5(7) . 6_575 ?
B7 B6 B3 59.6(8) 6_575 6_575 ?
B7 B6 B3 106.7(12) . 6_575 ?
B2 B6 B3 60.5(7) . . ?
B7 B6 B3 106.7(12) 6_575 . ?
B7 B6 B3 59.6(8) . . ?
B3 B6 B3 108.2(12) 6_575 . ?
B2 B6 H6 121.1 . . ?
B7 B6 H6 122.7 6_575 . ?
B7 B6 H6 122.7 . . ?
B3 B6 H6 121.8 6_575 . ?
B3 B6 H6 121.8 . . ?
B8 B7 B7 60.0(7) . 6_575 ?
B8 B7 B4 60.7(8) . . ?
B7 B7 B4 109.5(7) 6_575 . ?
B8 B7 B3 108.3(10) . . ?
B7 B7 B3 108.9(7) 6_575 . ?
B4 B7 B3 60.2(7) . . ?
B8 B7 B6 108.6(11) . . ?
B7 B7 B6 60.7(6) 6_575 . ?
B4 B7 B6 109.3(9) . . ?
B3 B7 B6 60.4(8) . . ?
B8 B7 H7 121.6 . . ?
B7 B7 H7 121.0 6_575 . ?
B4 B7 H7 120.7 . . ?
B3 B7 H7 121.5 . . ?
B6 B7 H7 121.1 . . ?
B7 B8 B7 60.0(13) . 6_575 ?
B7 B8 B4 108.8(15) . 6_575 ?
B7 B8 B4 59.8(8) 6_575 6_575 ?
B7 B8 B4 59.8(8) . . ?
B7 B8 B4 108.8(15) 6_575 . ?
B4 B8 B4 111.0(14) 6_575 . ?
B7 B8 B5 107.7(12) . . ?
B7 B8 B5 107.7(12) 6_575 . ?
B4 B8 B5 61.1(7) 6_575 . ?
B4 B8 B5 61.1(7) . . ?
B7 B8 H8 122.1 . . ?
B7 B8 H8 122.1 6_575 . ?
B4 B8 H8 120.2 6_575 . ?
B4 B8 H8 120.2 . . ?
B5 B8 H8 121.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C7 109.5(10) . . ?
C6 C5 P1 112.0(7) . . ?
C7 C5 P1 117.4(8) . . ?
C6 C5 H5 105.6 . . ?
C7 C5 H5 105.6 . . ?
P1 C5 H5 105.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         2.033
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.177

# Attachment '070108f.cif'

data_070108f
_database_code_depnum_ccdc_archive 'CCDC 636582'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H76 B20 Br2 Cu2 P4'
_chemical_formula_sum            'C28 H76 B20 Br2 Cu2 P4'
_chemical_formula_weight         1039.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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/m

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

_cell_length_a                   23.952(10)
_cell_length_b                   14.614(5)
_cell_length_c                   7.859(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.65(2)
_cell_angle_gamma                90.00
_cell_volume                     2751(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1834
_cell_measurement_theta_min      3.030
_cell_measurement_theta_max      27.483

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.44
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    2.363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3967
_exptl_absorpt_correction_T_max  0.4228
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6376
_diffrn_reflns_av_R_equivalents  0.1230
_diffrn_reflns_av_sigmaI/netI    0.1279
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2293
_reflns_number_gt                1500
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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^)+(0.1531P)^2^+7.2657P] 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     SHELXL
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         2293
_refine_ls_number_parameters     141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1553
_refine_ls_R_factor_gt           0.1047
_refine_ls_wR_factor_ref         0.2644
_refine_ls_wR_factor_gt          0.2359
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 0.93358(8) 1.0000 0.9167(2) 0.0368(7) Uani 1 2 d S . .
Br1 Br 1.02693(7) 1.0000 0.7845(2) 0.0433(7) Uani 1 2 d S . .
P1 P 0.87357(11) 0.88270(19) 0.8667(3) 0.0327(8) Uani 1 1 d . . .
B1 B 0.7757(9) 1.0000 0.997(3) 0.047(5) Uani 1 2 d S . .
H1 H 0.7936 1.0000 1.1265 0.056 Uiso 1 2 calc SR . .
B2 B 0.7425(6) 0.9022(10) 0.9016(19) 0.051(4) Uani 1 1 d . . .
H2 H 0.7383 0.8383 0.9743 0.061 Uiso 1 1 calc R . .
B3 B 0.7552(6) 0.9005(11) 0.6792(18) 0.049(3) Uani 1 1 d . . .
H3 H 0.7593 0.8362 0.6074 0.058 Uiso 1 1 calc R . .
B4 B 0.7965(8) 1.0000 0.639(2) 0.043(4) Uani 1 2 d S . .
H4 H 0.8292 1.0000 0.5418 0.051 Uiso 1 2 calc SR . .
B5 B 0.7014(8) 1.0000 0.951(3) 0.050(5) Uani 1 2 d S . .
H5 H 0.6706 1.0000 1.0538 0.060 Uiso 1 2 calc SR . .
B6 B 0.6904(6) 0.9400(10) 0.754(2) 0.052(4) Uani 1 1 d . . .
H6 H 0.6518 0.9009 0.7303 0.063 Uiso 1 1 calc R . .
B7 B 0.7231(8) 1.0000 0.581(3) 0.046(5) Uani 1 2 d S . .
H7 H 0.7074 1.0000 0.4486 0.056 Uiso 1 2 calc SR . .
C1 C 0.8045(4) 0.9392(7) 0.8246(13) 0.033(2) Uani 1 1 d . . .
C2 C 0.8648(5) 0.7989(7) 1.0411(15) 0.042(3) Uani 1 1 d . . .
H2A H 0.8382 0.7516 1.0041 0.051 Uiso 1 1 calc R . .
C3 C 0.8451(6) 0.8395(10) 1.2115(14) 0.056(4) Uani 1 1 d . . .
H3A H 0.8390 0.7909 1.2914 0.084 Uiso 1 1 calc R . .
H3B H 0.8109 0.8725 1.1934 0.084 Uiso 1 1 calc R . .
H3C H 0.8731 0.8803 1.2556 0.084 Uiso 1 1 calc R . .
C4 C 0.9226(5) 0.7552(8) 1.0649(16) 0.050(3) Uani 1 1 d . . .
H4A H 0.9493 0.8016 1.0954 0.074 Uiso 1 1 calc R . .
H4B H 0.9336 0.7265 0.9606 0.074 Uiso 1 1 calc R . .
H4C H 0.9211 0.7101 1.1536 0.074 Uiso 1 1 calc R . .
C5 C 0.8789(5) 0.8102(7) 0.6723(14) 0.039(3) Uani 1 1 d . . .
H5A H 0.8593 0.8433 0.5809 0.047 Uiso 1 1 calc R . .
C6 C 0.9409(5) 0.8022(10) 0.6174(16) 0.053(3) Uani 1 1 d . . .
H6A H 0.9597 0.7583 0.6886 0.079 Uiso 1 1 calc R . .
H6B H 0.9588 0.8607 0.6289 0.079 Uiso 1 1 calc R . .
H6C H 0.9424 0.7826 0.5010 0.079 Uiso 1 1 calc R . .
C7 C 0.8514(5) 0.7154(8) 0.6826(16) 0.050(3) Uani 1 1 d . . .
H7A H 0.8548 0.6848 0.5752 0.075 Uiso 1 1 calc R . .
H7B H 0.8127 0.7223 0.7094 0.075 Uiso 1 1 calc R . .
H7C H 0.8697 0.6800 0.7698 0.075 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
Cu1 0.0319(11) 0.0356(11) 0.0430(11) 0.000 -0.0021(8) 0.000
Br1 0.0362(10) 0.0534(12) 0.0401(10) 0.000 -0.0007(6) 0.000
P1 0.0288(15) 0.0357(15) 0.0335(14) 0.0015(11) 0.0025(10) 0.0016(11)
B1 0.057(12) 0.010(8) 0.073(13) 0.000 0.020(10) 0.000
B2 0.047(8) 0.046(8) 0.059(8) -0.012(7) 0.006(7) -0.021(7)
B3 0.034(7) 0.065(9) 0.047(7) 0.003(7) -0.002(6) -0.009(7)
B4 0.032(10) 0.057(12) 0.038(9) 0.000 0.003(8) 0.000
B5 0.029(10) 0.037(11) 0.084(15) 0.000 -0.002(10) 0.000
B6 0.026(7) 0.053(9) 0.077(10) -0.012(7) -0.007(6) -0.006(6)
B7 0.035(10) 0.042(11) 0.062(12) 0.000 0.005(9) 0.000
C1 0.032(6) 0.030(6) 0.038(5) -0.002(4) 0.008(4) -0.009(4)
C2 0.043(7) 0.027(6) 0.058(7) 0.005(5) -0.010(5) -0.010(5)
C3 0.047(7) 0.091(11) 0.031(6) 0.010(6) -0.002(5) -0.019(7)
C4 0.048(7) 0.037(6) 0.064(8) 0.002(6) -0.011(6) 0.009(5)
C5 0.044(7) 0.032(6) 0.042(6) -0.007(5) 0.000(5) 0.007(5)
C6 0.043(7) 0.064(8) 0.052(7) -0.016(6) 0.008(6) -0.004(6)
C7 0.057(8) 0.039(7) 0.055(7) -0.013(5) 0.001(6) -0.003(6)

_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 2.269(3) . ?
Cu1 P1 2.269(3) 6_575 ?
Cu1 Br1 2.476(3) . ?
Cu1 Br1 2.521(3) 5_777 ?
Br1 Cu1 2.521(3) 5_777 ?
P1 C2 1.852(11) . ?
P1 C5 1.865(11) . ?
P1 C1 1.874(11) . ?
B1 C1 1.77(2) 6_575 ?
B1 C1 1.77(2) . ?
B1 B2 1.796(19) . ?
B1 B2 1.796(19) 6_575 ?
B1 B5 1.81(3) . ?
B1 H1 1.1000 . ?
B2 C1 1.699(17) . ?
B2 B3 1.78(2) . ?
B2 B5 1.78(2) . ?
B2 B6 1.78(2) . ?
B2 H2 1.1000 . ?
B3 C1 1.731(16) . ?
B3 B6 1.76(2) . ?
B3 B4 1.789(18) . ?
B3 B7 1.81(2) . ?
B3 H3 1.1000 . ?
B4 C1 1.718(18) 6_575 ?
B4 C1 1.718(18) . ?
B4 B3 1.789(18) 6_575 ?
B4 B7 1.81(3) . ?
B4 H4 1.1000 . ?
B5 B2 1.78(2) 6_575 ?
B5 B6 1.80(3) . ?
B5 B6 1.80(3) 6_575 ?
B5 H5 1.1000 . ?
B6 B6 1.75(3) 6_575 ?
B6 B7 1.80(2) . ?
B6 H6 1.1000 . ?
B7 B6 1.80(2) 6_575 ?
B7 B3 1.81(2) 6_575 ?
B7 H7 1.1000 . ?
C1 C1 1.78(2) 6_575 ?
C2 C4 1.534(16) . ?
C2 C3 1.543(17) . ?
C2 H2A 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C7 1.535(16) . ?
C5 C6 1.556(16) . ?
C5 H5A 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P1 98.16(15) . 6_575 ?
P1 Cu1 Br1 120.03(9) . . ?
P1 Cu1 Br1 120.03(9) 6_575 . ?
P1 Cu1 Br1 113.07(9) . 5_777 ?
P1 Cu1 Br1 113.07(9) 6_575 5_777 ?
Br1 Cu1 Br1 93.43(8) . 5_777 ?
Cu1 Br1 Cu1 86.57(8) . 5_777 ?
C2 P1 C5 103.9(5) . . ?
C2 P1 C1 108.3(5) . . ?
C5 P1 C1 100.0(5) . . ?
C2 P1 Cu1 116.6(4) . . ?
C5 P1 Cu1 121.5(4) . . ?
C1 P1 Cu1 104.7(3) . . ?
C1 B1 C1 60.3(10) 6_575 . ?
C1 B1 B2 104.7(13) 6_575 . ?
C1 B1 B2 57.0(7) . . ?
C1 B1 B2 57.0(7) 6_575 6_575 ?
C1 B1 B2 104.7(13) . 6_575 ?
B2 B1 B2 105.5(16) . 6_575 ?
C1 B1 B5 103.8(14) 6_575 . ?
C1 B1 B5 103.8(14) . . ?
B2 B1 B5 59.2(9) . . ?
B2 B1 B5 59.2(9) 6_575 . ?
C1 B1 H1 123.9 6_575 . ?
C1 B1 H1 123.9 . . ?
B2 B1 H1 123.6 . . ?
B2 B1 H1 123.6 6_575 . ?
B5 B1 H1 123.9 . . ?
C1 B2 B3 59.7(7) . . ?
C1 B2 B5 108.1(10) . . ?
B3 B2 B5 109.1(13) . . ?
C1 B2 B6 106.1(10) . . ?
B3 B2 B6 59.3(8) . . ?
B5 B2 B6 60.7(10) . . ?
C1 B2 B1 60.7(9) . . ?
B3 B2 B1 110.0(12) . . ?
B5 B2 B1 60.9(10) . . ?
B6 B2 B1 109.2(11) . . ?
C1 B2 H2 122.7 . . ?
B3 B2 H2 121.1 . . ?
B5 B2 H2 120.9 . . ?
B6 B2 H2 122.3 . . ?
B1 B2 H2 120.0 . . ?
C1 B3 B6 105.7(10) . . ?
C1 B3 B2 57.9(7) . . ?
B6 B3 B2 60.5(9) . . ?
C1 B3 B4 58.4(8) . . ?
B6 B3 B4 106.4(11) . . ?
B2 B3 B4 105.3(11) . . ?
C1 B3 B7 107.6(11) . . ?
B6 B3 B7 60.6(10) . . ?
B2 B3 B7 109.4(13) . . ?
B4 B3 B7 60.3(9) . . ?
C1 B3 H3 123.6 . . ?
B6 B3 H3 122.3 . . ?
B2 B3 H3 122.2 . . ?
B4 B3 H3 123.4 . . ?
B7 B3 H3 120.3 . . ?
C1 B4 C1 62.3(9) 6_575 . ?
C1 B4 B3 59.1(7) 6_575 6_575 ?
C1 B4 B3 109.1(11) . 6_575 ?
C1 B4 B3 109.1(11) 6_575 . ?
C1 B4 B3 59.1(7) . . ?
B3 B4 B3 108.8(14) 6_575 . ?
C1 B4 B7 108.3(11) 6_575 . ?
C1 B4 B7 108.3(11) . . ?
B3 B4 B7 60.5(7) 6_575 . ?
B3 B4 B7 60.5(7) . . ?
C1 B4 H4 121.0 6_575 . ?
C1 B4 H4 121.0 . . ?
B3 B4 H4 121.5 6_575 . ?
B3 B4 H4 121.5 . . ?
B7 B4 H4 121.5 . . ?
B2 B5 B2 106.7(14) 6_575 . ?
B2 B5 B6 106.2(14) 6_575 . ?
B2 B5 B6 59.7(8) . . ?
B2 B5 B6 59.7(8) 6_575 6_575 ?
B2 B5 B6 106.2(14) . 6_575 ?
B6 B5 B6 58.4(12) . 6_575 ?
B2 B5 B1 60.0(7) 6_575 . ?
B2 B5 B1 60.0(7) . . ?
B6 B5 B1 107.8(13) . . ?
B6 B5 B1 107.8(13) 6_575 . ?
B2 B5 H5 122.5 6_575 . ?
B2 B5 H5 122.5 . . ?
B6 B5 H5 122.7 . . ?
B6 B5 H5 122.7 6_575 . ?
B1 B5 H5 121.3 . . ?
B6 B6 B3 109.1(7) 6_575 . ?
B6 B6 B2 108.0(6) 6_575 . ?
B3 B6 B2 60.2(8) . . ?
B6 B6 B5 60.8(6) 6_575 . ?
B3 B6 B5 109.0(10) . . ?
B2 B6 B5 59.6(8) . . ?
B6 B6 B7 60.9(6) 6_575 . ?
B3 B6 B7 61.1(8) . . ?
B2 B6 B7 109.6(10) . . ?
B5 B6 B7 110.6(10) . . ?
B6 B6 H6 121.3 6_575 . ?
B3 B6 H6 121.0 . . ?
B2 B6 H6 121.9 . . ?
B5 B6 H6 120.8 . . ?
B7 B6 H6 119.9 . . ?
B6 B7 B6 58.2(12) 6_575 . ?
B6 B7 B4 103.8(12) 6_575 . ?
B6 B7 B4 103.8(12) . . ?
B6 B7 B3 58.3(8) 6_575 6_575 ?
B6 B7 B3 104.7(13) . 6_575 ?
B4 B7 B3 59.2(8) . 6_575 ?
B6 B7 B3 104.7(13) 6_575 . ?
B6 B7 B3 58.3(8) . . ?
B4 B7 B3 59.2(8) . . ?
B3 B7 B3 106.6(14) 6_575 . ?
B6 B7 H7 124.3 6_575 . ?
B6 B7 H7 124.3 . . ?
B4 B7 H7 124.0 . . ?
B3 B7 H7 122.8 6_575 . ?
B3 B7 H7 122.8 . . ?
B2 C1 B4 112.1(10) . . ?
B2 C1 B3 62.4(7) . . ?
B4 C1 B3 62.5(8) . . ?
B2 C1 B1 62.4(8) . . ?
B4 C1 B1 110.5(9) . . ?
B3 C1 B1 113.6(11) . . ?
B2 C1 C1 108.6(6) . 6_575 ?
B4 C1 C1 58.9(5) . 6_575 ?
B3 C1 C1 109.1(6) . 6_575 ?
B1 C1 C1 59.8(5) . 6_575 ?
B2 C1 P1 124.8(8) . . ?
B4 C1 P1 117.9(8) . . ?
B3 C1 P1 124.5(8) . . ?
B1 C1 P1 116.0(9) . . ?
C1 C1 P1 116.2(3) 6_575 . ?
C4 C2 C3 109.8(10) . . ?
C4 C2 P1 104.8(8) . . ?
C3 C2 P1 115.2(8) . . ?
C4 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
P1 C2 H2A 109.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 C6 110.9(10) . . ?
C7 C5 P1 115.9(8) . . ?
C6 C5 P1 110.1(8) . . ?
C7 C5 H5A 106.5 . . ?
C6 C5 H5A 106.5 . . ?
P1 C5 H5A 106.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Cu1 Br1 Cu1 -119.21(10) . . . 5_777 ?
P1 Cu1 Br1 Cu1 119.21(10) 6_575 . . 5_777 ?
Br1 Cu1 Br1 Cu1 0.0 5_777 . . 5_777 ?
P1 Cu1 P1 C2 -123.4(4) 6_575 . . . ?
Br1 Cu1 P1 C2 104.7(4) . . . . ?
Br1 Cu1 P1 C2 -4.0(5) 5_777 . . . ?
P1 Cu1 P1 C5 108.1(4) 6_575 . . . ?
Br1 Cu1 P1 C5 -23.8(4) . . . . ?
Br1 Cu1 P1 C5 -132.5(4) 5_777 . . . ?
P1 Cu1 P1 C1 -3.7(4) 6_575 . . . ?
Br1 Cu1 P1 C1 -135.6(3) . . . . ?
Br1 Cu1 P1 C1 115.7(3) 5_777 . . . ?
C1 B1 B2 C1 38.6(9) 6_575 . . . ?
B2 B1 B2 C1 97.8(13) 6_575 . . . ?
B5 B1 B2 C1 136.1(13) . . . . ?
C1 B1 B2 B3 3.8(15) 6_575 . . . ?
C1 B1 B2 B3 -34.8(10) . . . . ?
B2 B1 B2 B3 63.0(16) 6_575 . . . ?
B5 B1 B2 B3 101.3(14) . . . . ?
C1 B1 B2 B5 -97.5(14) 6_575 . . . ?
C1 B1 B2 B5 -136.1(13) . . . . ?
B2 B1 B2 B5 -38.3(14) 6_575 . . . ?
C1 B1 B2 B6 -59.6(14) 6_575 . . . ?
C1 B1 B2 B6 -98.1(11) . . . . ?
B2 B1 B2 B6 -0.4(18) 6_575 . . . ?
B5 B1 B2 B6 37.9(12) . . . . ?
B5 B2 B3 C1 100.2(10) . . . . ?
B6 B2 B3 C1 136.2(10) . . . . ?
B1 B2 B3 C1 35.2(10) . . . . ?
C1 B2 B3 B6 -136.2(10) . . . . ?
B5 B2 B3 B6 -36.0(10) . . . . ?
B1 B2 B3 B6 -101.0(12) . . . . ?
C1 B2 B3 B4 -35.7(9) . . . . ?
B5 B2 B3 B4 64.5(12) . . . . ?
B6 B2 B3 B4 100.5(11) . . . . ?
B1 B2 B3 B4 -0.5(15) . . . . ?
C1 B2 B3 B7 -99.0(11) . . . . ?
B5 B2 B3 B7 1.2(14) . . . . ?
B6 B2 B3 B7 37.2(10) . . . . ?
B1 B2 B3 B7 -63.9(14) . . . . ?
C1 B3 B4 C1 -38.6(8) . . . 6_575 ?
B6 B3 B4 C1 60.0(12) . . . 6_575 ?
B2 B3 B4 C1 -3.2(13) . . . 6_575 ?
B7 B3 B4 C1 100.7(12) . . . 6_575 ?
B6 B3 B4 C1 98.6(10) . . . . ?
B2 B3 B4 C1 35.5(9) . . . . ?
B7 B3 B4 C1 139.4(12) . . . . ?
C1 B3 B4 B3 -101.5(12) . . . 6_575 ?
B6 B3 B4 B3 -2.9(16) . . . 6_575 ?
B2 B3 B4 B3 -66.0(14) . . . 6_575 ?
B7 B3 B4 B3 37.9(13) . . . 6_575 ?
C1 B3 B4 B7 -139.4(12) . . . . ?
B6 B3 B4 B7 -40.8(11) . . . . ?
B2 B3 B4 B7 -103.9(13) . . . . ?
C1 B2 B5 B2 -0.5(19) . . . 6_575 ?
B3 B2 B5 B2 -63.8(16) . . . 6_575 ?
B6 B2 B5 B2 -99.3(14) . . . 6_575 ?
B1 B2 B5 B2 39.0(13) . . . 6_575 ?
C1 B2 B5 B6 98.7(11) . . . . ?
B3 B2 B5 B6 35.4(9) . . . . ?
B1 B2 B5 B6 138.2(13) . . . . ?
C1 B2 B5 B6 62.0(13) . . . 6_575 ?
B3 B2 B5 B6 -1.3(13) . . . 6_575 ?
B6 B2 B5 B6 -36.7(10) . . . 6_575 ?
B1 B2 B5 B6 101.5(12) . . . 6_575 ?
C1 B2 B5 B1 -39.5(12) . . . . ?
B3 B2 B5 B1 -102.8(13) . . . . ?
B6 B2 B5 B1 -138.2(13) . . . . ?
C1 B1 B5 B2 -36.8(8) 6_575 . . 6_575 ?
C1 B1 B5 B2 -99.1(12) . . . 6_575 ?
B2 B1 B5 B2 -135.9(16) . . . 6_575 ?
C1 B1 B5 B2 99.1(12) 6_575 . . . ?
C1 B1 B5 B2 36.8(8) . . . . ?
B2 B1 B5 B2 135.9(16) 6_575 . . . ?
C1 B1 B5 B6 62.0(9) 6_575 . . . ?
C1 B1 B5 B6 -0.4(11) . . . . ?
B2 B1 B5 B6 -37.2(9) . . . . ?
B2 B1 B5 B6 98.8(13) 6_575 . . . ?
C1 B1 B5 B6 0.4(11) 6_575 . . 6_575 ?
C1 B1 B5 B6 -62.0(9) . . . 6_575 ?
B2 B1 B5 B6 -98.8(13) . . . 6_575 ?
B2 B1 B5 B6 37.2(9) 6_575 . . 6_575 ?
C1 B3 B6 B6 62.8(9) . . . 6_575 ?
B2 B3 B6 B6 100.3(7) . . . 6_575 ?
B4 B3 B6 B6 1.8(10) . . . 6_575 ?
B7 B3 B6 B6 -38.8(8) . . . 6_575 ?
C1 B3 B6 B2 -37.5(9) . . . . ?
B4 B3 B6 B2 -98.5(11) . . . . ?
B7 B3 B6 B2 -139.1(11) . . . . ?
C1 B3 B6 B5 -2.0(13) . . . . ?
B2 B3 B6 B5 35.5(10) . . . . ?
B4 B3 B6 B5 -63.0(13) . . . . ?
B7 B3 B6 B5 -103.6(11) . . . . ?
C1 B3 B6 B7 101.6(11) . . . . ?
B2 B3 B6 B7 139.1(11) . . . . ?
B4 B3 B6 B7 40.6(11) . . . . ?
C1 B2 B6 B6 -63.7(8) . . . 6_575 ?
B3 B2 B6 B6 -102.2(7) . . . 6_575 ?
B5 B2 B6 B6 38.3(8) . . . 6_575 ?
B1 B2 B6 B6 0.2(11) . . . 6_575 ?
C1 B2 B6 B3 38.4(9) . . . . ?
B5 B2 B6 B3 140.4(11) . . . . ?
B1 B2 B6 B3 102.4(12) . . . . ?
C1 B2 B6 B5 -102.0(11) . . . . ?
B3 B2 B6 B5 -140.4(11) . . . . ?
B1 B2 B6 B5 -38.0(11) . . . . ?
C1 B2 B6 B7 1.0(13) . . . . ?
B3 B2 B6 B7 -37.4(10) . . . . ?
B5 B2 B6 B7 103.0(11) . . . . ?
B1 B2 B6 B7 65.0(13) . . . . ?
B2 B5 B6 B6 -37.3(6) 6_575 . . 6_575 ?
B2 B5 B6 B6 -137.6(9) . . . 6_575 ?
B1 B5 B6 B6 -100.3(9) . . . 6_575 ?
B2 B5 B6 B3 64.5(13) 6_575 . . . ?
B2 B5 B6 B3 -35.8(10) . . . . ?
B6 B5 B6 B3 101.8(10) 6_575 . . . ?
B1 B5 B6 B3 1.5(13) . . . . ?
B2 B5 B6 B2 100.3(13) 6_575 . . . ?
B6 B5 B6 B2 137.6(9) 6_575 . . . ?
B1 B5 B6 B2 37.3(9) . . . . ?
B2 B5 B6 B7 -1.0(14) 6_575 . . . ?
B2 B5 B6 B7 -101.2(11) . . . . ?
B6 B5 B6 B7 36.4(11) 6_575 . . . ?
B1 B5 B6 B7 -64.0(12) . . . . ?
B3 B6 B7 B6 -137.3(9) . . . 6_575 ?
B2 B6 B7 B6 -100.3(9) . . . 6_575 ?
B5 B6 B7 B6 -36.3(11) . . . 6_575 ?
B6 B6 B7 B4 97.8(8) 6_575 . . . ?
B3 B6 B7 B4 -39.5(8) . . . . ?
B2 B6 B7 B4 -2.4(11) . . . . ?
B5 B6 B7 B4 61.5(11) . . . . ?
B6 B6 B7 B3 36.6(6) 6_575 . . 6_575 ?
B3 B6 B7 B3 -100.7(14) . . . 6_575 ?
B2 B6 B7 B3 -63.7(12) . . . 6_575 ?
B5 B6 B7 B3 0.3(14) . . . 6_575 ?
B6 B6 B7 B3 137.3(9) 6_575 . . . ?
B2 B6 B7 B3 37.1(10) . . . . ?
B5 B6 B7 B3 101.0(11) . . . . ?
C1 B4 B7 B6 -2.9(10) 6_575 . . 6_575 ?
C1 B4 B7 B6 63.0(8) . . . 6_575 ?
B3 B4 B7 B6 -39.0(8) 6_575 . . 6_575 ?
B3 B4 B7 B6 99.1(12) . . . 6_575 ?
C1 B4 B7 B6 -63.0(8) 6_575 . . . ?
C1 B4 B7 B6 2.9(10) . . . . ?
B3 B4 B7 B6 -99.1(12) 6_575 . . . ?
B3 B4 B7 B6 39.0(8) . . . . ?
C1 B4 B7 B3 36.1(8) 6_575 . . 6_575 ?
C1 B4 B7 B3 102.0(11) . . . 6_575 ?
B3 B4 B7 B3 138.1(15) . . . 6_575 ?
C1 B4 B7 B3 -102.0(11) 6_575 . . . ?
C1 B4 B7 B3 -36.1(8) . . . . ?
B3 B4 B7 B3 -138.1(15) 6_575 . . . ?
C1 B3 B7 B6 -61.9(13) . . . 6_575 ?
B6 B3 B7 B6 36.6(9) . . . 6_575 ?
B2 B3 B7 B6 -0.6(13) . . . 6_575 ?
B4 B3 B7 B6 -97.5(12) . . . 6_575 ?
C1 B3 B7 B6 -98.5(10) . . . . ?
B2 B3 B7 B6 -37.1(9) . . . . ?
B4 B3 B7 B6 -134.0(11) . . . . ?
C1 B3 B7 B4 35.6(10) . . . . ?
B6 B3 B7 B4 134.0(11) . . . . ?
B2 B3 B7 B4 96.9(11) . . . . ?
C1 B3 B7 B3 -1.2(17) . . . 6_575 ?
B6 B3 B7 B3 97.3(13) . . . 6_575 ?
B2 B3 B7 B3 60.1(16) . . . 6_575 ?
B4 B3 B7 B3 -36.8(12) . . . 6_575 ?
B3 B2 C1 B4 39.2(9) . . . . ?
B5 B2 C1 B4 -62.8(13) . . . . ?
B6 B2 C1 B4 1.0(12) . . . . ?
B1 B2 C1 B4 -102.4(10) . . . . ?
B5 B2 C1 B3 -102.0(13) . . . . ?
B6 B2 C1 B3 -38.3(9) . . . . ?
B1 B2 C1 B3 -141.6(12) . . . . ?
B3 B2 C1 B1 141.6(12) . . . . ?
B5 B2 C1 B1 39.6(12) . . . . ?
B6 B2 C1 B1 103.4(12) . . . . ?
B3 B2 C1 C1 102.4(7) . . . 6_575 ?
B5 B2 C1 C1 0.3(12) . . . 6_575 ?
B6 B2 C1 C1 64.1(9) . . . 6_575 ?
B1 B2 C1 C1 -39.3(8) . . . 6_575 ?
B3 B2 C1 P1 -114.6(10) . . . . ?
B5 B2 C1 P1 143.4(11) . . . . ?
B6 B2 C1 P1 -152.8(8) . . . . ?
B1 B2 C1 P1 103.8(11) . . . . ?
C1 B4 C1 B2 99.0(8) 6_575 . . . ?
B3 B4 C1 B2 61.7(11) 6_575 . . . ?
B3 B4 C1 B2 -39.2(9) . . . . ?
B7 B4 C1 B2 -2.6(10) . . . . ?
C1 B4 C1 B3 138.2(9) 6_575 . . . ?
B3 B4 C1 B3 100.9(14) 6_575 . . . ?
B7 B4 C1 B3 36.7(8) . . . . ?
C1 B4 C1 B1 31.5(11) 6_575 . . . ?
B3 B4 C1 B1 -5.8(14) 6_575 . . . ?
B3 B4 C1 B1 -106.7(11) . . . . ?
B7 B4 C1 B1 -70.1(11) . . . . ?
B3 B4 C1 C1 -37.3(6) 6_575 . . 6_575 ?
B3 B4 C1 C1 -138.2(9) . . . 6_575 ?
B7 B4 C1 C1 -101.5(8) . . . 6_575 ?
C1 B4 C1 P1 -105.2(6) 6_575 . . . ?
B3 B4 C1 P1 -142.5(9) 6_575 . . . ?
B3 B4 C1 P1 116.6(9) . . . . ?
B7 B4 C1 P1 153.2(7) . . . . ?
B6 B3 C1 B2 38.7(10) . . . . ?
B4 B3 C1 B2 138.7(11) . . . . ?
B7 B3 C1 B2 102.3(13) . . . . ?
B6 B3 C1 B4 -99.9(11) . . . . ?
B2 B3 C1 B4 -138.7(11) . . . . ?
B7 B3 C1 B4 -36.4(10) . . . . ?
B6 B3 C1 B1 1.9(13) . . . . ?
B2 B3 C1 B1 -36.9(10) . . . . ?
B4 B3 C1 B1 101.8(10) . . . . ?
B7 B3 C1 B1 65.4(12) . . . . ?
B6 B3 C1 C1 -62.8(9) . . . 6_575 ?
B2 B3 C1 C1 -101.5(7) . . . 6_575 ?
B4 B3 C1 C1 37.2(7) . . . 6_575 ?
B7 B3 C1 C1 0.8(11) . . . 6_575 ?
B6 B3 C1 P1 153.7(9) . . . . ?
B2 B3 C1 P1 114.9(10) . . . . ?
B4 B3 C1 P1 -106.4(10) . . . . ?
B7 B3 C1 P1 -142.8(10) . . . . ?
C1 B1 C1 B2 -136.1(10) 6_575 . . . ?
B2 B1 C1 B2 -99.1(15) 6_575 . . . ?
B5 B1 C1 B2 -37.8(9) . . . . ?
C1 B1 C1 B4 -31.1(11) 6_575 . . . ?
B2 B1 C1 B4 104.9(10) . . . . ?
B2 B1 C1 B4 5.9(14) 6_575 . . . ?
B5 B1 C1 B4 67.1(10) . . . . ?
C1 B1 C1 B3 -99.2(9) 6_575 . . . ?
B2 B1 C1 B3 36.9(10) . . . . ?
B2 B1 C1 B3 -62.2(12) 6_575 . . . ?
B5 B1 C1 B3 -0.9(11) . . . . ?
B2 B1 C1 C1 136.1(10) . . . 6_575 ?
B2 B1 C1 C1 37.0(7) 6_575 . . 6_575 ?
B5 B1 C1 C1 98.2(9) . . . 6_575 ?
C1 B1 C1 P1 106.5(6) 6_575 . . . ?
B2 B1 C1 P1 -117.4(9) . . . . ?
B2 B1 C1 P1 143.5(10) 6_575 . . . ?
B5 B1 C1 P1 -155.3(7) . . . . ?
C2 P1 C1 B2 -12.8(10) . . . . ?
C5 P1 C1 B2 95.6(9) . . . . ?
Cu1 P1 C1 B2 -137.9(8) . . . . ?
C2 P1 C1 B4 -165.2(7) . . . . ?
C5 P1 C1 B4 -56.8(8) . . . . ?
Cu1 P1 C1 B4 69.7(7) . . . . ?
C2 P1 C1 B3 -90.8(9) . . . . ?
C5 P1 C1 B3 17.5(10) . . . . ?
Cu1 P1 C1 B3 144.1(8) . . . . ?
C2 P1 C1 B1 60.4(8) . . . . ?
C5 P1 C1 B1 168.8(7) . . . . ?
Cu1 P1 C1 B1 -64.7(7) . . . . ?
C2 P1 C1 C1 127.8(4) . . . 6_575 ?
C5 P1 C1 C1 -123.8(4) . . . 6_575 ?
Cu1 P1 C1 C1 2.7(3) . . . 6_575 ?
C5 P1 C2 C4 73.4(8) . . . . ?
C1 P1 C2 C4 179.2(7) . . . . ?
Cu1 P1 C2 C4 -63.1(8) . . . . ?
C5 P1 C2 C3 -165.8(9) . . . . ?
C1 P1 C2 C3 -60.1(9) . . . . ?
Cu1 P1 C2 C3 57.6(9) . . . . ?
C2 P1 C5 C7 24.9(9) . . . . ?
C1 P1 C5 C7 -87.0(9) . . . . ?
Cu1 P1 C5 C7 158.8(7) . . . . ?
C2 P1 C5 C6 -102.0(9) . . . . ?
C1 P1 C5 C6 146.1(9) . . . . ?
Cu1 P1 C5 C6 31.9(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.904
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.904
_refine_diff_density_max         1.376
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.159