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

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Lu Can-Zhong'
_publ_contact_author_email       CZLU@FJIRSM.AC.CN

_publ_section_title              
;
Novel Luminescent Iminephosphine Complex
of Copper(I) with High Photochemical and Electrochemical Stability
;
loop_
_publ_author_name
'Lu Can-Zhong.'
'Yan-Xiang Cheng.'
'Li Qin.'
'Wei Sun.'
'Lixiang Wang.'
;
Jingyun Wang
;
'Qi-Sheng Zhang.'

# Attachment '2.CIF'

data_2
_database_code_depnum_ccdc_archive 'CCDC 730009'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H48 B Cl2 Cu F4 N O P3'
_chemical_formula_sum            'C59 H48 B Cl2 Cu F4 N O P3'
_chemical_formula_weight         1101.15

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   18.361(5)
_cell_length_b                   12.831(4)
_cell_length_c                   24.921(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.232(5)
_cell_angle_gamma                90.00
_cell_volume                     5715(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9230
_cell_measurement_theta_min      2.2788
_cell_measurement_theta_max      27.4642

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.1900
_exptl_crystal_size_mid          0.1600
_exptl_crystal_size_min          0.1200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_process_details   '(R.H. Blessing, 1995&1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34854
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10007
_reflns_number_gt                7747
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear(Rigaku Corp.,2000)'
_computing_cell_refinement       'CrystalClear(Rigaku Corp.,2000)'
_computing_data_reduction        'CrystalClear(Rigaku Corp.,2000)'
_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 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^)+(0.1277P)^2^+2.1234P] 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         10007
_refine_ls_number_parameters     677
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.2216
_refine_ls_wR_factor_gt          0.2020
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.098
_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 0.28769(2) 0.67134(4) 0.111009(19) 0.05570(19) Uani 1 1 d . . .
P1 P 0.28269(6) 0.84520(9) 0.12870(5) 0.0609(3) Uani 1 1 d . . .
F1 F 0.2405(4) 0.5169(4) 0.4088(3) 0.184(2) Uani 1 1 d . . .
O1 O 0.28547(15) 0.4298(2) 0.06814(12) 0.0657(7) Uani 1 1 d . . .
N1 N 0.29763(18) 0.6541(3) 0.19995(14) 0.0660(9) Uani 1 1 d . . .
B1 B 0.2610(6) 0.4159(6) 0.4100(4) 0.111(2) Uani 1 1 d . . .
P2 P 0.37700(5) 0.60916(8) 0.06785(4) 0.0539(3) Uani 1 1 d . . .
F2 F 0.2890(3) 0.3872(5) 0.4642(2) 0.1670(19) Uani 1 1 d . . .
C60 C 0.2177(5) 1.2617(9) 0.2647(6) 0.141(6) Uani 0.50 1 d PD . .
H60A H 0.2054 1.3119 0.2338 0.169 Uiso 0.50 1 calc PR . .
H60B H 0.2225 1.3011 0.2995 0.169 Uiso 0.50 1 calc PR . .
P3 P 0.17278(5) 0.60057(8) 0.06874(4) 0.0553(3) Uani 1 1 d . . .
F3 F 0.1996(3) 0.3524(5) 0.3960(3) 0.207(3) Uani 1 1 d . . .
C1 C 0.3079(3) 0.5641(4) 0.22662(19) 0.0767(13) Uani 1 1 d . . .
F4 F 0.3098(3) 0.3957(5) 0.3804(2) 0.182(2) Uani 1 1 d . . .
C2 C 0.3029(3) 0.5567(6) 0.2830(2) 0.0964(17) Uani 1 1 d . . .
H2 H 0.3112 0.4913 0.3012 0.116 Uiso 1 1 calc R . .
Cl3 Cl 0.1462(4) 1.1717(4) 0.2585(3) 0.185(2) Uani 0.50 1 d PD . .
C3 C 0.2872(3) 0.6385(6) 0.3100(2) 0.0980(18) Uani 1 1 d . . .
H3 H 0.2843 0.6321 0.3475 0.118 Uiso 1 1 calc R . .
Cl4 Cl 0.3008(4) 1.2020(4) 0.2644(3) 0.175(2) Uani 0.50 1 d PD . .
C5 C 0.2567(3) 0.8273(6) 0.3088(2) 0.101(2) Uani 1 1 d . . .
H5 H 0.2533 0.8247 0.3463 0.121 Uiso 1 1 calc R . .
C6 C 0.2443(3) 0.9181(6) 0.2818(2) 0.1004(18) Uani 1 1 d . . .
H6 H 0.2303 0.9779 0.2995 0.121 Uiso 1 1 calc R . .
C7 C 0.2523(3) 0.9248(5) 0.2264(2) 0.0862(14) Uani 1 1 d . . .
H7 H 0.2455 0.9900 0.2078 0.103 Uiso 1 1 calc R . .
C8 C 0.2697(2) 0.8377(4) 0.19938(17) 0.0636(11) Uani 1 1 d . . .
C9 C 0.2809(2) 0.7417(4) 0.22690(17) 0.0671(11) Uani 1 1 d . . .
C4 C 0.2746(3) 0.7352(5) 0.28350(19) 0.0844(15) Uani 1 1 d . . .
C11 C 0.3641(2) 0.9339(3) 0.13633(17) 0.0660(10) Uani 1 1 d . . .
C12 C 0.4340(3) 0.8901(4) 0.1419(2) 0.0790(13) Uani 1 1 d . . .
H12 H 0.4390 0.8164 0.1411 0.095 Uiso 1 1 calc R . .
C13 C 0.4973(3) 0.9528(6) 0.1487(2) 0.0984(17) Uani 1 1 d . . .
H13 H 0.5452 0.9224 0.1515 0.118 Uiso 1 1 calc R . .
C14 C 0.4899(4) 1.0602(5) 0.1514(3) 0.1010(18) Uani 1 1 d . . .
H14 H 0.5328 1.1038 0.1569 0.121 Uiso 1 1 calc R . .
C15 C 0.4218(4) 1.1018(5) 0.1463(3) 0.1038(18) Uani 1 1 d . . .
H15 H 0.4168 1.1754 0.1475 0.125 Uiso 1 1 calc R . .
C16 C 0.3589(3) 1.0405(4) 0.1392(2) 0.0910(15) Uani 1 1 d . . .
H16 H 0.3114 1.0722 0.1364 0.109 Uiso 1 1 calc R . .
C17 C 0.2043(3) 0.9247(3) 0.09244(18) 0.0682(11) Uani 1 1 d . . .
C22 C 0.2099(3) 0.9745(4) 0.0445(2) 0.0867(14) Uani 1 1 d . . .
H22 H 0.2555 0.9708 0.0326 0.104 Uiso 1 1 calc R . .
C21 C 0.1491(4) 1.0309(5) 0.0129(3) 0.1039(18) Uani 1 1 d . . .
H21 H 0.1532 1.0651 -0.0201 0.125 Uiso 1 1 calc R . .
C20 C 0.0832(4) 1.0354(6) 0.0309(3) 0.115(2) Uani 1 1 d . . .
H20 H 0.0422 1.0744 0.0104 0.138 Uiso 1 1 calc R . .
C19 C 0.0762(3) 0.9837(5) 0.0785(3) 0.1054(19) Uani 1 1 d . . .
H19 H 0.0304 0.9870 0.0901 0.127 Uiso 1 1 calc R . .
C18 C 0.1366(3) 0.9268(4) 0.1093(2) 0.0834(13) Uani 1 1 d . . .
H18 H 0.1317 0.8900 0.1414 0.100 Uiso 1 1 calc R . .
C23 C 0.4496(2) 0.5298(3) 0.11198(16) 0.0584(9) Uani 1 1 d . . .
C24 C 0.4821(3) 0.5667(4) 0.16415(19) 0.0822(13) Uani 1 1 d . . .
H24 H 0.4696 0.6340 0.1751 0.099 Uiso 1 1 calc R . .
C25 C 0.5335(3) 0.5044(6) 0.2009(2) 0.107(2) Uani 1 1 d . . .
H25 H 0.5559 0.5299 0.2366 0.128 Uiso 1 1 calc R . .
C26 C 0.5514(3) 0.4066(5) 0.1851(3) 0.0958(17) Uani 1 1 d . . .
H26 H 0.5853 0.3640 0.2104 0.115 Uiso 1 1 calc R . .
C27 C 0.5206(3) 0.3706(4) 0.1333(2) 0.0825(14) Uani 1 1 d . . .
H27 H 0.5342 0.3039 0.1222 0.099 Uiso 1 1 calc R . .
C28 C 0.4695(2) 0.4314(3) 0.09685(19) 0.0680(11) Uani 1 1 d . . .
H28 H 0.4478 0.4054 0.0611 0.082 Uiso 1 1 calc R . .
C29 C 0.4274(2) 0.7073(3) 0.03801(17) 0.0588(9) Uani 1 1 d . . .
C34 C 0.5043(2) 0.7063(4) 0.0447(2) 0.0701(11) Uani 1 1 d . . .
H34 H 0.5332 0.6526 0.0657 0.084 Uiso 1 1 calc R . .
C33 C 0.5399(3) 0.7840(4) 0.0207(2) 0.0864(14) Uani 1 1 d . . .
H33 H 0.5928 0.7839 0.0262 0.104 Uiso 1 1 calc R . .
C32 C 0.4983(4) 0.8604(4) -0.0108(2) 0.0893(15) Uani 1 1 d . . .
H32 H 0.5224 0.9115 -0.0283 0.107 Uiso 1 1 calc R . .
C31 C 0.4217(3) 0.8633(4) -0.0171(2) 0.0853(14) Uani 1 1 d . . .
H31 H 0.3932 0.9174 -0.0381 0.102 Uiso 1 1 calc R . .
C30 C 0.3865(3) 0.7872(4) 0.00720(19) 0.0723(11) Uani 1 1 d . . .
H30 H 0.3337 0.7896 0.0028 0.087 Uiso 1 1 calc R . .
C35 C 0.3417(2) 0.5248(3) 0.00845(16) 0.0566(9) Uani 1 1 d . . .
C36 C 0.3585(2) 0.5366(3) -0.04250(16) 0.0639(10) Uani 1 1 d . . .
H36 H 0.3903 0.5920 -0.0480 0.077 Uiso 1 1 calc R . .
C37 C 0.3297(3) 0.4690(4) -0.08611(19) 0.0786(13) Uani 1 1 d . . .
H37 H 0.3415 0.4788 -0.1210 0.094 Uiso 1 1 calc R . .
C38 C 0.2839(3) 0.3875(4) -0.0780(2) 0.0784(13) Uani 1 1 d . . .
H38 H 0.2643 0.3412 -0.1075 0.094 Uiso 1 1 calc R . .
C39 C 0.2663(2) 0.3727(4) -0.0274(2) 0.0728(12) Uani 1 1 d . . .
H39 H 0.2351 0.3167 -0.0217 0.087 Uiso 1 1 calc R . .
C40 C 0.2955(2) 0.4418(3) 0.01477(17) 0.0595(9) Uani 1 1 d . . .
C41 C 0.2181(2) 0.3904(3) 0.07622(18) 0.0658(10) Uani 1 1 d . . .
C42 C 0.2145(3) 0.2871(4) 0.0880(2) 0.0844(14) Uani 1 1 d . . .
H42 H 0.2550 0.2420 0.0866 0.101 Uiso 1 1 calc R . .
C43 C 0.1505(4) 0.2487(4) 0.1022(3) 0.0958(16) Uani 1 1 d . . .
H43 H 0.1480 0.1774 0.1119 0.115 Uiso 1 1 calc R . .
C44 C 0.0912(3) 0.3133(4) 0.1023(2) 0.0894(15) Uani 1 1 d . . .
H44 H 0.0469 0.2860 0.1105 0.107 Uiso 1 1 calc R . .
C45 C 0.0955(3) 0.4180(4) 0.0906(2) 0.0741(12) Uani 1 1 d . . .
H45 H 0.0543 0.4623 0.0913 0.089 Uiso 1 1 calc R . .
C46 C 0.1597(2) 0.4598(3) 0.07755(17) 0.0605(10) Uani 1 1 d . . .
C47 C 0.0907(2) 0.6547(3) 0.08932(19) 0.0633(10) Uani 1 1 d . . .
C48 C 0.0939(3) 0.6650(4) 0.1453(2) 0.0826(14) Uani 1 1 d . . .
H48 H 0.1380 0.6461 0.1717 0.099 Uiso 1 1 calc R . .
C49 C 0.0317(4) 0.7032(5) 0.1624(3) 0.1021(18) Uani 1 1 d . . .
H49 H 0.0331 0.7077 0.2007 0.123 Uiso 1 1 calc R . .
C50 C -0.0312(3) 0.7343(5) 0.1250(3) 0.1029(19) Uani 1 1 d . . .
H50 H -0.0727 0.7619 0.1371 0.123 Uiso 1 1 calc R . .
C51 C -0.0337(3) 0.7252(4) 0.0695(3) 0.0940(17) Uani 1 1 d . . .
H51 H -0.0772 0.7465 0.0432 0.113 Uiso 1 1 calc R . .
C52 C 0.0263(2) 0.6856(4) 0.0518(2) 0.0755(12) Uani 1 1 d . . .
H52 H 0.0236 0.6793 0.0134 0.091 Uiso 1 1 calc R . .
C53 C 0.1504(2) 0.6209(3) -0.00551(17) 0.0593(9) Uani 1 1 d . . .
C54 C 0.1627(3) 0.7192(4) -0.02439(19) 0.0730(12) Uani 1 1 d . . .
H54 H 0.1845 0.7716 0.0012 0.088 Uiso 1 1 calc R . .
C55 C 0.1436(3) 0.7424(4) -0.0801(2) 0.0888(15) Uani 1 1 d . . .
H55 H 0.1511 0.8109 -0.0923 0.107 Uiso 1 1 calc R . .
C56 C 0.1139(3) 0.6671(5) -0.1179(2) 0.0912(17) Uani 1 1 d . . .
H56 H 0.1017 0.6829 -0.1562 0.109 Uiso 1 1 calc R . .
C57 C 0.1020(3) 0.5685(5) -0.1000(2) 0.0825(14) Uani 1 1 d . . .
H57 H 0.0818 0.5160 -0.1260 0.099 Uiso 1 1 calc R . .
C58 C 0.1193(2) 0.5453(4) -0.04374(18) 0.0674(11) Uani 1 1 d . . .
H58 H 0.1098 0.4775 -0.0316 0.081 Uiso 1 1 calc R . .
C10 C 0.3242(3) 0.4683(5) 0.1983(2) 0.0982(17) Uani 1 1 d . . .
H10A H 0.3347 0.4869 0.1626 0.147 Uiso 1 1 calc R . .
H10B H 0.2808 0.4217 0.1923 0.147 Uiso 1 1 calc R . .
H10C H 0.3678 0.4331 0.2211 0.147 Uiso 1 1 calc R . .
C59 C -0.0933(8) 0.4792(17) -0.2926(9) 0.31(2) Uani 0.50 1 d PD A 1
H59A H -0.1263 0.4292 -0.2793 0.366 Uiso 0.50 1 calc PR A 1
H59B H -0.1224 0.5158 -0.3255 0.366 Uiso 0.50 1 calc PR A 1
Cl1 Cl -0.0162(8) 0.4175(10) -0.3065(4) 0.313(5) Uani 0.50 1 d PD A 1
Cl2 Cl -0.0528(9) 0.5662(6) -0.2415(3) 0.372(8) Uani 0.50 1 d PD A 1

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 0.0528(3) 0.0598(3) 0.0538(3) -0.0032(2) 0.0108(2) -0.0002(2)
P1 0.0646(6) 0.0597(6) 0.0568(6) -0.0063(5) 0.0107(5) -0.0029(5)
F1 0.242(5) 0.106(3) 0.231(6) 0.062(4) 0.112(5) 0.042(3)
O1 0.0617(16) 0.0669(17) 0.0720(18) -0.0041(14) 0.0228(13) -0.0030(13)
N1 0.0523(18) 0.087(3) 0.0577(19) 0.0006(18) 0.0107(15) -0.0104(17)
B1 0.140(7) 0.089(5) 0.117(6) 0.031(4) 0.055(5) 0.023(5)
P2 0.0507(5) 0.0566(6) 0.0546(5) -0.0002(4) 0.0123(4) 0.0015(4)
F2 0.192(5) 0.183(5) 0.130(3) 0.027(3) 0.044(3) 0.062(4)
C60 0.186(17) 0.141(13) 0.103(10) 0.009(9) 0.047(10) -0.047(12)
P3 0.0492(5) 0.0562(6) 0.0597(6) -0.0028(4) 0.0109(4) -0.0027(4)
F3 0.134(4) 0.156(4) 0.315(9) -0.054(5) 0.019(5) -0.035(4)
C1 0.073(3) 0.093(3) 0.062(2) 0.026(3) 0.013(2) -0.010(3)
F4 0.190(5) 0.215(6) 0.170(4) 0.067(4) 0.103(4) 0.065(4)
C2 0.098(4) 0.116(5) 0.073(3) 0.025(3) 0.015(3) -0.013(4)
Cl3 0.213(6) 0.151(4) 0.208(6) 0.009(4) 0.082(5) -0.009(4)
C3 0.096(4) 0.140(5) 0.060(3) 0.012(3) 0.023(3) -0.022(4)
Cl4 0.230(6) 0.100(3) 0.216(5) -0.004(3) 0.097(5) -0.005(3)
C5 0.088(4) 0.160(7) 0.059(3) -0.015(4) 0.027(3) -0.018(4)
C6 0.108(4) 0.129(5) 0.071(3) -0.033(4) 0.035(3) -0.006(4)
C7 0.086(3) 0.097(4) 0.076(3) -0.018(3) 0.020(3) -0.013(3)
C8 0.053(2) 0.081(3) 0.057(2) -0.016(2) 0.0143(18) -0.010(2)
C9 0.053(2) 0.092(3) 0.056(2) -0.006(2) 0.0138(18) -0.015(2)
C4 0.073(3) 0.124(5) 0.058(2) -0.003(3) 0.019(2) -0.017(3)
C11 0.071(3) 0.065(3) 0.061(2) -0.002(2) 0.013(2) -0.008(2)
C12 0.077(3) 0.075(3) 0.082(3) -0.005(2) 0.011(2) -0.006(3)
C13 0.073(3) 0.123(5) 0.096(4) -0.004(4) 0.014(3) -0.011(3)
C14 0.093(4) 0.100(4) 0.108(4) 0.010(4) 0.020(3) -0.035(4)
C15 0.110(5) 0.073(3) 0.124(5) 0.009(3) 0.017(4) -0.025(3)
C16 0.094(4) 0.066(3) 0.111(4) 0.004(3) 0.019(3) -0.009(3)
C17 0.073(3) 0.058(2) 0.069(3) -0.007(2) 0.007(2) -0.001(2)
C22 0.112(4) 0.078(3) 0.066(3) 0.003(2) 0.012(3) 0.011(3)
C21 0.108(4) 0.095(4) 0.099(4) 0.014(3) 0.005(4) 0.004(3)
C20 0.093(4) 0.106(5) 0.129(5) 0.020(4) -0.012(4) -0.001(4)
C19 0.068(3) 0.098(4) 0.144(6) 0.001(4) 0.010(3) -0.004(3)
C18 0.071(3) 0.077(3) 0.097(3) 0.000(3) 0.008(3) -0.008(2)
C23 0.052(2) 0.068(2) 0.058(2) 0.0060(19) 0.0164(17) 0.0029(18)
C24 0.083(3) 0.092(3) 0.065(3) -0.004(2) 0.004(2) 0.013(3)
C25 0.086(4) 0.160(6) 0.065(3) 0.014(4) -0.001(3) 0.019(4)
C26 0.073(3) 0.117(5) 0.093(4) 0.039(4) 0.011(3) 0.019(3)
C27 0.066(3) 0.077(3) 0.104(4) 0.023(3) 0.018(3) 0.013(2)
C28 0.058(2) 0.069(3) 0.076(3) 0.008(2) 0.015(2) 0.002(2)
C29 0.056(2) 0.060(2) 0.061(2) -0.0068(19) 0.0172(18) -0.0009(19)
C34 0.064(2) 0.068(3) 0.082(3) -0.004(2) 0.024(2) -0.003(2)
C33 0.076(3) 0.087(3) 0.103(4) -0.011(3) 0.036(3) -0.019(3)
C32 0.115(4) 0.073(3) 0.087(3) 0.002(3) 0.038(3) -0.023(3)
C31 0.104(4) 0.067(3) 0.083(3) 0.012(3) 0.017(3) -0.001(3)
C30 0.073(3) 0.068(3) 0.077(3) 0.003(2) 0.018(2) 0.004(2)
C35 0.052(2) 0.058(2) 0.059(2) 0.0016(18) 0.0101(17) 0.0055(18)
C36 0.068(2) 0.069(3) 0.054(2) 0.0017(19) 0.0110(18) 0.002(2)
C37 0.087(3) 0.092(3) 0.056(2) -0.008(2) 0.014(2) 0.009(3)
C38 0.078(3) 0.083(3) 0.071(3) -0.021(2) 0.009(2) -0.001(3)
C39 0.065(3) 0.061(2) 0.091(3) -0.016(2) 0.016(2) -0.003(2)
C40 0.055(2) 0.060(2) 0.065(2) -0.0038(19) 0.0151(18) 0.0076(18)
C41 0.066(2) 0.060(2) 0.074(3) 0.002(2) 0.021(2) -0.007(2)
C42 0.090(3) 0.062(3) 0.107(4) 0.013(3) 0.034(3) 0.002(3)
C43 0.110(4) 0.066(3) 0.115(4) 0.013(3) 0.034(3) -0.009(3)
C44 0.097(4) 0.075(3) 0.103(4) 0.006(3) 0.037(3) -0.024(3)
C45 0.067(3) 0.074(3) 0.086(3) -0.001(2) 0.027(2) -0.011(2)
C46 0.059(2) 0.061(2) 0.062(2) -0.0029(19) 0.0169(18) -0.0081(19)
C47 0.052(2) 0.059(2) 0.079(3) -0.004(2) 0.016(2) -0.0048(18)
C48 0.073(3) 0.096(4) 0.082(3) -0.010(3) 0.024(2) -0.004(3)
C49 0.102(4) 0.117(5) 0.106(4) -0.012(4) 0.062(4) 0.001(4)
C50 0.080(4) 0.086(4) 0.157(6) -0.004(4) 0.055(4) 0.008(3)
C51 0.064(3) 0.078(3) 0.143(5) 0.007(3) 0.031(3) 0.012(2)
C52 0.058(2) 0.071(3) 0.096(3) -0.001(2) 0.014(2) 0.003(2)
C53 0.049(2) 0.066(2) 0.062(2) -0.002(2) 0.0119(17) -0.0057(18)
C54 0.074(3) 0.074(3) 0.068(3) 0.002(2) 0.010(2) -0.017(2)
C55 0.092(3) 0.089(4) 0.083(3) 0.018(3) 0.015(3) -0.015(3)
C56 0.075(3) 0.134(5) 0.065(3) 0.007(3) 0.017(2) -0.006(3)
C57 0.071(3) 0.102(4) 0.071(3) -0.018(3) 0.009(2) -0.008(3)
C58 0.063(2) 0.070(3) 0.069(3) -0.007(2) 0.013(2) -0.005(2)
C10 0.115(4) 0.091(4) 0.086(3) 0.027(3) 0.019(3) 0.006(3)
C59 0.108(14) 0.59(7) 0.19(2) 0.11(3) -0.022(14) 0.06(2)
Cl1 0.423(16) 0.344(13) 0.187(7) 0.022(8) 0.097(9) 0.037(11)
Cl2 0.69(2) 0.173(6) 0.147(5) 0.009(5) -0.125(9) 0.020(9)

_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 N1 2.193(4) . ?
Cu1 P1 2.2798(14) . ?
Cu1 P2 2.2998(12) . ?
Cu1 P3 2.3170(12) . ?
P1 C17 1.826(5) . ?
P1 C8 1.834(4) . ?
P1 C11 1.854(4) . ?
F1 B1 1.347(9) . ?
O1 C40 1.392(5) . ?
O1 C41 1.394(5) . ?
N1 C1 1.324(6) . ?
N1 C9 1.380(6) . ?
B1 F4 1.309(9) . ?
B1 F3 1.370(10) . ?
B1 F2 1.382(9) . ?
P2 C29 1.819(4) . ?
P2 C35 1.828(4) . ?
P2 C23 1.831(4) . ?
C60 Cl4 1.709(9) . ?
C60 Cl3 1.729(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
P3 C53 1.820(4) . ?
P3 C47 1.836(4) . ?
P3 C46 1.842(4) . ?
C1 C2 1.431(7) . ?
C1 C10 1.482(8) . ?
C2 C3 1.316(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(9) . ?
C3 H3 0.9500 . ?
C5 C6 1.339(9) . ?
C5 C4 1.414(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.424(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(6) . ?
C9 C4 1.444(6) . ?
C11 C16 1.375(7) . ?
C11 C12 1.379(7) . ?
C12 C13 1.392(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.339(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.380(7) . ?
C17 C18 1.401(7) . ?
C22 C21 1.410(8) . ?
C22 H22 0.9500 . ?
C21 C20 1.385(9) . ?
C21 H21 0.9500 . ?
C20 C19 1.389(9) . ?
C20 H20 0.9500 . ?
C19 C18 1.402(8) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?
C23 C24 1.384(6) . ?
C23 C28 1.390(6) . ?
C24 C25 1.403(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.367(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.384(6) . ?
C29 C30 1.394(6) . ?
C34 C33 1.399(7) . ?
C34 H34 0.9500 . ?
C33 C32 1.373(8) . ?
C33 H33 0.9500 . ?
C32 C31 1.380(8) . ?
C32 H32 0.9500 . ?
C31 C30 1.385(7) . ?
C31 H31 0.9500 . ?
C30 H30 0.9500 . ?
C35 C36 1.382(6) . ?
C35 C40 1.393(6) . ?
C36 C37 1.396(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(6) . ?
C39 H39 0.9500 . ?
C41 C42 1.363(7) . ?
C41 C46 1.399(6) . ?
C42 C43 1.392(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.369(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.399(6) . ?
C45 H45 0.9500 . ?
C47 C52 1.387(6) . ?
C47 C48 1.389(7) . ?
C48 C49 1.397(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.368(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.378(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.374(7) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.383(6) . ?
C53 C58 1.388(6) . ?
C54 C55 1.384(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.372(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.375(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.397(7) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C59 Cl1 1.724(10) . ?
C59 Cl2 1.729(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 P1 84.33(11) . . ?
N1 Cu1 P2 122.29(10) . . ?
P1 Cu1 P2 119.63(4) . . ?
N1 Cu1 P3 106.04(9) . . ?
P1 Cu1 P3 113.49(4) . . ?
P2 Cu1 P3 108.90(4) . . ?
C17 P1 C8 104.1(2) . . ?
C17 P1 C11 103.5(2) . . ?
C8 P1 C11 102.31(19) . . ?
C17 P1 Cu1 120.86(14) . . ?
C8 P1 Cu1 98.87(15) . . ?
C11 P1 Cu1 123.60(16) . . ?
C40 O1 C41 119.6(3) . . ?
C1 N1 C9 119.2(4) . . ?
C1 N1 Cu1 124.4(3) . . ?
C9 N1 Cu1 115.7(3) . . ?
F4 B1 F1 113.7(7) . . ?
F4 B1 F3 111.7(8) . . ?
F1 B1 F3 110.9(8) . . ?
F4 B1 F2 110.4(7) . . ?
F1 B1 F2 108.5(8) . . ?
F3 B1 F2 100.9(6) . . ?
C29 P2 C35 101.42(19) . . ?
C29 P2 C23 105.16(18) . . ?
C35 P2 C23 103.41(18) . . ?
C29 P2 Cu1 115.77(14) . . ?
C35 P2 Cu1 115.16(13) . . ?
C23 P2 Cu1 114.29(13) . . ?
Cl4 C60 Cl3 111.1(7) . . ?
Cl4 C60 H60A 109.4 . . ?
Cl3 C60 H60A 109.4 . . ?
Cl4 C60 H60B 109.4 . . ?
Cl3 C60 H60B 109.4 . . ?
H60A C60 H60B 108.0 . . ?
C53 P3 C47 102.8(2) . . ?
C53 P3 C46 104.87(19) . . ?
C47 P3 C46 101.55(19) . . ?
C53 P3 Cu1 112.07(13) . . ?
C47 P3 Cu1 116.43(14) . . ?
C46 P3 Cu1 117.38(13) . . ?
N1 C1 C2 121.1(5) . . ?
N1 C1 C10 120.3(4) . . ?
C2 C1 C10 118.6(5) . . ?
C3 C2 C1 121.4(6) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C6 C5 C4 122.2(5) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 119.8(6) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 120.7(6) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 119.9(4) . . ?
C7 C8 P1 121.4(4) . . ?
C9 C8 P1 118.6(3) . . ?
N1 C9 C8 120.1(4) . . ?
N1 C9 C4 120.4(5) . . ?
C8 C9 C4 119.5(5) . . ?
C3 C4 C5 124.0(5) . . ?
C3 C4 C9 118.1(5) . . ?
C5 C4 C9 117.8(5) . . ?
C16 C11 C12 118.4(4) . . ?
C16 C11 P1 123.5(4) . . ?
C12 C11 P1 118.0(4) . . ?
C11 C12 C13 120.6(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 119.4(6) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 119.4(5) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.5(6) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C11 120.6(6) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C22 C17 C18 119.9(5) . . ?
C22 C17 P1 118.7(4) . . ?
C18 C17 P1 121.0(4) . . ?
C17 C22 C21 121.0(6) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C20 C21 C22 118.6(6) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C21 C20 C19 121.0(6) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C19 C18 120.0(6) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C17 C18 C19 119.4(5) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C24 C23 C28 118.8(4) . . ?
C24 C23 P2 118.2(3) . . ?
C28 C23 P2 122.8(3) . . ?
C23 C24 C25 119.9(5) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.2(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 120.1(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.1(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 120.9(5) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C34 C29 C30 118.6(4) . . ?
C34 C29 P2 123.0(3) . . ?
C30 C29 P2 118.3(3) . . ?
C29 C34 C33 120.4(5) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C32 C33 C34 120.1(5) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C32 C31 120.2(5) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C31 C30 119.8(5) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C30 C29 120.9(5) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C36 C35 C40 117.2(4) . . ?
C36 C35 P2 124.5(3) . . ?
C40 C35 P2 118.3(3) . . ?
C35 C36 C37 121.5(4) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C38 C37 C36 119.3(4) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 120.7(4) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C40 C39 C38 118.3(4) . . ?
C40 C39 H39 120.9 . . ?
C38 C39 H39 120.9 . . ?
C39 C40 O1 122.8(4) . . ?
C39 C40 C35 122.9(4) . . ?
O1 C40 C35 114.2(3) . . ?
C42 C41 O1 118.2(4) . . ?
C42 C41 C46 122.6(4) . . ?
O1 C41 C46 118.9(4) . . ?
C41 C42 C43 119.0(5) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
C44 C43 C42 120.3(5) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.3(5) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C46 120.9(5) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C41 C46 C45 116.8(4) . . ?
C41 C46 P3 120.0(3) . . ?
C45 C46 P3 122.9(3) . . ?
C52 C47 C48 119.0(4) . . ?
C52 C47 P3 123.2(4) . . ?
C48 C47 P3 117.9(3) . . ?
C47 C48 C49 119.4(5) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C50 C49 C48 121.0(6) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C49 C50 C51 119.3(5) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 H50 120.4 . . ?
C52 C51 C50 120.6(6) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C47 120.7(5) . . ?
C51 C52 H52 119.6 . . ?
C47 C52 H52 119.6 . . ?
C54 C53 C58 118.5(4) . . ?
C54 C53 P3 117.4(3) . . ?
C58 C53 P3 124.0(3) . . ?
C53 C54 C55 120.9(5) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C56 C55 C54 120.5(5) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 119.5(5) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C56 C57 C58 120.4(5) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C53 C58 C57 120.2(4) . . ?
C53 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Cl1 C59 Cl2 102.1(9) . . ?
Cl1 C59 H59A 111.3 . . ?
Cl2 C59 H59A 111.3 . . ?
Cl1 C59 H59B 111.3 . . ?
Cl2 C59 H59B 111.3 . . ?
H59A C59 H59B 109.2 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.070


# Attachment '1.CIF'

data_1
_database_code_depnum_ccdc_archive 'CCDC 730072'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H50 B Cu F4 N O2 P3'
_chemical_formula_sum            'C59 H50 B Cu F4 N O2 P3'
_chemical_formula_weight         1048.27

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.023(3)
_cell_length_b                   14.753(4)
_cell_length_c                   16.362(4)
_cell_angle_alpha                92.285(4)
_cell_angle_beta                 91.635(5)
_cell_angle_gamma                96.309(3)
_cell_volume                     2641.2(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6639
_cell_measurement_theta_min      2.5247
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.3900
_exptl_crystal_size_mid          0.3700
_exptl_crystal_size_min          0.1700
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1084
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_process_details   '(R.H. Blessing, 1995&1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20583
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         27.45
_reflns_number_total             11808
_reflns_number_gt                9206
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear(Rigaku Corp.,2000)'
_computing_cell_refinement       'CrystalClear(Rigaku Corp.,2000)'
_computing_data_reduction        'CrystalClear(Rigaku Corp.,2000)'
_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 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^)+(0.1190P)^2^+0.2767P] 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         11808
_refine_ls_number_parameters     642
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1771
_refine_ls_wR_factor_gt          0.1584
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.91800(2) 0.234913(18) 0.232480(16) 0.03913(12) Uani 1 1 d . . .
P1 P 1.02981(6) 0.24069(4) 0.11596(4) 0.04268(16) Uani 1 1 d . . .
F1 F 0.5139(4) 0.79368(19) 0.3526(2) 0.1553(15) Uani 1 1 d . . .
O1 O 0.80952(16) 0.26689(12) 0.40617(11) 0.0488(4) Uani 1 1 d . . .
N1 N 1.0177(2) 0.36693(15) 0.25988(14) 0.0512(5) Uani 1 1 d . . .
C1 C 0.9975(3) 0.4202(2) 0.3236(2) 0.0793(11) Uani 1 1 d . . .
H1 H 0.9259 0.4046 0.3532 0.095 Uiso 1 1 calc R . .
B1 B 0.4387(5) 0.7248(3) 0.3190(3) 0.0793(12) Uani 1 1 d . . .
P2 P 0.96457(6) 0.14278(4) 0.33566(3) 0.04046(16) Uani 1 1 d . . .
F2 F 0.3219(4) 0.7439(3) 0.3220(3) 0.1845(19) Uani 1 1 d . . .
O2 O 0.2113(11) 0.3460(15) -0.2345(9) 0.402(11) Uani 1 1 d . . .
H60 H 0.1596 0.3838 -0.2351 0.483 Uiso 1 1 calc R . .
C2 C 1.0741(4) 0.4978(3) 0.3503(3) 0.0946(14) Uani 1 1 d . . .
H2 H 1.0532 0.5343 0.3959 0.114 Uiso 1 1 calc R . .
P3 P 0.71344(5) 0.25054(4) 0.23132(3) 0.03851(15) Uani 1 1 d . . .
F3 F 0.4583(6) 0.7093(5) 0.2415(3) 0.271(4) Uani 1 1 d . . .
C3 C 1.1786(4) 0.5206(2) 0.3107(2) 0.0767(10) Uani 1 1 d . . .
H3 H 1.2323 0.5730 0.3283 0.092 Uiso 1 1 calc R . .
F4 F 0.4466(3) 0.65113(18) 0.3603(3) 0.1514(14) Uani 1 1 d . . .
C5 C 1.3151(3) 0.4832(2) 0.19958(19) 0.0582(7) Uani 1 1 d . . .
H5 H 1.3727 0.5336 0.2164 0.070 Uiso 1 1 calc R . .
C6 C 1.3377(3) 0.4295(2) 0.1348(2) 0.0606(7) Uani 1 1 d . . .
H6 H 1.4114 0.4420 0.1067 0.073 Uiso 1 1 calc R . .
C7 C 1.2529(3) 0.3550(2) 0.10834(18) 0.0560(6) Uani 1 1 d . . .
H7 H 1.2705 0.3179 0.0624 0.067 Uiso 1 1 calc R . .
C8 C 1.1449(2) 0.33492(17) 0.14780(15) 0.0440(5) Uani 1 1 d . . .
C9 C 1.1217(2) 0.38974(16) 0.21739(15) 0.0427(5) Uani 1 1 d . . .
C4 C 1.2068(3) 0.46552(19) 0.24283(16) 0.0515(6) Uani 1 1 d . . .
C10 C 1.1251(3) 0.15629(19) 0.07468(16) 0.0499(6) Uani 1 1 d . . .
C11 C 1.1929(5) 0.1107(3) 0.1257(2) 0.1016(16) Uani 1 1 d . . .
H11 H 1.1863 0.1199 0.1832 0.122 Uiso 1 1 calc R . .
C12 C 1.2710(5) 0.0514(3) 0.0968(3) 0.1052(16) Uani 1 1 d . . .
H12 H 1.3220 0.0247 0.1346 0.126 Uiso 1 1 calc R . .
C13 C 1.2774(4) 0.0306(3) 0.0186(3) 0.0953(14) Uani 1 1 d . . .
H13 H 1.3194 -0.0188 0.0001 0.114 Uiso 1 1 calc R . .
C14 C 1.2208(6) 0.0830(4) -0.0362(3) 0.137(2) Uani 1 1 d . . .
H14 H 1.2339 0.0762 -0.0931 0.164 Uiso 1 1 calc R . .
C15 C 1.1445(5) 0.1457(4) -0.0075(2) 0.1109(18) Uani 1 1 d . . .
H15 H 1.1055 0.1814 -0.0452 0.133 Uiso 1 1 calc R . .
C16 C 0.9571(3) 0.27923(19) 0.02397(15) 0.0487(6) Uani 1 1 d . . .
C17 C 0.8570(3) 0.2226(2) -0.00985(18) 0.0607(7) Uani 1 1 d . . .
H17 H 0.8283 0.1683 0.0162 0.073 Uiso 1 1 calc R . .
C18 C 0.7992(4) 0.2453(3) -0.0817(2) 0.0751(10) Uani 1 1 d . . .
H18 H 0.7323 0.2058 -0.1052 0.090 Uiso 1 1 calc R . .
C19 C 0.8382(4) 0.3242(3) -0.1184(2) 0.0811(11) Uani 1 1 d . . .
H19 H 0.7994 0.3388 -0.1680 0.097 Uiso 1 1 calc R . .
C20 C 0.9326(4) 0.3823(3) -0.0844(2) 0.0796(10) Uani 1 1 d . . .
H20 H 0.9566 0.4384 -0.1090 0.096 Uiso 1 1 calc R . .
C21 C 0.9943(3) 0.3598(2) -0.01360(19) 0.0649(8) Uani 1 1 d . . .
H21 H 1.0617 0.3996 0.0088 0.078 Uiso 1 1 calc R . .
C22 C 1.0176(2) 0.03262(18) 0.30946(15) 0.0479(6) Uani 1 1 d . . .
C23 C 1.0962(3) -0.00789(19) 0.35927(16) 0.0542(6) Uani 1 1 d . . .
H23 H 1.1266 0.0229 0.4090 0.065 Uiso 1 1 calc R . .
C24 C 1.1321(3) -0.0927(2) 0.3387(2) 0.0629(7) Uani 1 1 d . . .
H24 H 1.1872 -0.1192 0.3737 0.075 Uiso 1 1 calc R . .
C25 C 1.0886(5) -0.1373(3) 0.2689(2) 0.0903(13) Uani 1 1 d . . .
H25 H 1.1084 -0.1972 0.2561 0.108 Uiso 1 1 calc R . .
C26 C 1.0161(6) -0.0961(3) 0.2165(3) 0.136(2) Uani 1 1 d . . .
H26 H 0.9908 -0.1258 0.1653 0.163 Uiso 1 1 calc R . .
C27 C 0.9785(5) -0.0118(3) 0.2365(2) 0.1066(18) Uani 1 1 d . . .
H27 H 0.9259 0.0152 0.2000 0.128 Uiso 1 1 calc R . .
C28 C 1.0838(2) 0.19633(17) 0.40702(15) 0.0464(5) Uani 1 1 d . . .
C29 C 1.0753(3) 0.1958(2) 0.49123(17) 0.0650(8) Uani 1 1 d . . .
H29 H 1.0030 0.1686 0.5145 0.078 Uiso 1 1 calc R . .
C30 C 1.1714(4) 0.2348(3) 0.5416(2) 0.0883(12) Uani 1 1 d . . .
H30 H 1.1652 0.2330 0.5994 0.106 Uiso 1 1 calc R . .
C31 C 1.2749(4) 0.2756(3) 0.5094(2) 0.0848(11) Uani 1 1 d . . .
H31 H 1.3402 0.3024 0.5447 0.102 Uiso 1 1 calc R . .
C32 C 1.2854(3) 0.2781(3) 0.4252(2) 0.0766(9) Uani 1 1 d . . .
H32 H 1.3574 0.3068 0.4025 0.092 Uiso 1 1 calc R . .
C33 C 1.1899(3) 0.2385(2) 0.37469(19) 0.0609(7) Uani 1 1 d . . .
H33 H 1.1968 0.2402 0.3170 0.073 Uiso 1 1 calc R . .
C34 C 0.8361(2) 0.11066(18) 0.40070(14) 0.0446(5) Uani 1 1 d . . .
C35 C 0.7988(3) 0.0213(2) 0.42126(18) 0.0570(7) Uani 1 1 d . . .
H35 H 0.8427 -0.0269 0.4024 0.068 Uiso 1 1 calc R . .
C36 C 0.6981(3) 0.0025(2) 0.4690(2) 0.0682(8) Uani 1 1 d . . .
H36 H 0.6722 -0.0587 0.4819 0.082 Uiso 1 1 calc R . .
C37 C 0.6350(3) 0.0729(3) 0.4981(2) 0.0686(8) Uani 1 1 d . . .
H37 H 0.5678 0.0598 0.5325 0.082 Uiso 1 1 calc R . .
C38 C 0.6687(3) 0.1622(2) 0.47758(17) 0.0585(7) Uani 1 1 d . . .
H38 H 0.6250 0.2104 0.4967 0.070 Uiso 1 1 calc R . .
C39 C 0.7682(2) 0.17890(18) 0.42822(14) 0.0458(5) Uani 1 1 d . . .
C40 C 0.7231(2) 0.32707(17) 0.39124(15) 0.0462(5) Uani 1 1 d . . .
C41 C 0.7003(3) 0.3879(2) 0.45363(19) 0.0648(8) Uani 1 1 d . . .
H41 H 0.7365 0.3847 0.5067 0.078 Uiso 1 1 calc R . .
C42 C 0.6235(3) 0.4537(2) 0.4374(2) 0.0747(9) Uani 1 1 d . . .
H42 H 0.6080 0.4966 0.4796 0.090 Uiso 1 1 calc R . .
C43 C 0.5702(3) 0.4578(2) 0.3622(2) 0.0735(9) Uani 1 1 d . . .
H43 H 0.5168 0.5028 0.3522 0.088 Uiso 1 1 calc R . .
C44 C 0.5935(3) 0.3963(2) 0.29980(19) 0.0581(7) Uani 1 1 d . . .
H44 H 0.5555 0.3995 0.2473 0.070 Uiso 1 1 calc R . .
C45 C 0.6719(2) 0.32988(16) 0.31290(15) 0.0441(5) Uani 1 1 d . . .
C46 C 0.6118(2) 0.14662(17) 0.24619(15) 0.0445(5) Uani 1 1 d . . .
C47 C 0.5032(3) 0.1471(2) 0.2864(2) 0.0653(8) Uani 1 1 d . . .
H47 H 0.4784 0.2032 0.3066 0.078 Uiso 1 1 calc R . .
C48 C 0.4304(3) 0.0660(3) 0.2973(2) 0.0814(10) Uani 1 1 d . . .
H48 H 0.3557 0.0669 0.3247 0.098 Uiso 1 1 calc R . .
C49 C 0.4649(4) -0.0146(3) 0.2690(3) 0.0821(11) Uani 1 1 d . . .
H49 H 0.4147 -0.0699 0.2769 0.099 Uiso 1 1 calc R . .
C50 C 0.5713(4) -0.0162(2) 0.2294(3) 0.0893(12) Uani 1 1 d . . .
H50 H 0.5954 -0.0727 0.2097 0.107 Uiso 1 1 calc R . .
C51 C 0.6447(3) 0.0641(2) 0.2178(2) 0.0670(8) Uani 1 1 d . . .
H51 H 0.7188 0.0622 0.1898 0.080 Uiso 1 1 calc R . .
C52 C 0.6509(2) 0.29489(17) 0.13808(14) 0.0442(5) Uani 1 1 d . . .
C53 C 0.7054(3) 0.3770(2) 0.11113(17) 0.0545(6) Uani 1 1 d . . .
H53 H 0.7712 0.4099 0.1422 0.065 Uiso 1 1 calc R . .
C54 C 0.6642(3) 0.4113(2) 0.0389(2) 0.0680(8) Uani 1 1 d . . .
H54 H 0.6997 0.4689 0.0219 0.082 Uiso 1 1 calc R . .
C55 C 0.5726(3) 0.3629(3) -0.00811(19) 0.0706(9) Uani 1 1 d . . .
H55 H 0.5469 0.3855 -0.0585 0.085 Uiso 1 1 calc R . .
C56 C 0.5182(3) 0.2815(3) 0.01784(18) 0.0663(8) Uani 1 1 d . . .
H56 H 0.4538 0.2484 -0.0144 0.080 Uiso 1 1 calc R . .
C57 C 0.5563(3) 0.2472(2) 0.09062(17) 0.0558(6) Uani 1 1 d . . .
H57 H 0.5177 0.1909 0.1082 0.067 Uiso 1 1 calc R . .
C58 C 0.3142(12) 0.2736(10) -0.1606(6) 0.232(5) Uani 1 1 d . . .
H58A H 0.2860 0.2543 -0.1071 0.348 Uiso 1 1 calc R . .
H58B H 0.4010 0.2661 -0.1648 0.348 Uiso 1 1 calc R . .
H58C H 0.2673 0.2362 -0.2039 0.348 Uiso 1 1 calc R . .
C59 C 0.297(2) 0.3696(9) -0.1697(9) 0.317(10) Uani 1 1 d . . .
H59A H 0.2613 0.3978 -0.1212 0.381 Uiso 1 1 calc R . .
H59B H 0.3709 0.4075 -0.1861 0.381 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 0.03753(18) 0.04268(18) 0.03736(17) 0.00493(12) 0.00109(12) 0.00419(12)
P1 0.0431(3) 0.0461(3) 0.0389(3) 0.0030(2) 0.0001(3) 0.0053(3)
F1 0.173(3) 0.0759(17) 0.201(3) 0.0223(19) -0.089(3) -0.0409(18)
O1 0.0442(10) 0.0565(10) 0.0476(9) 0.0090(8) 0.0081(8) 0.0092(8)
N1 0.0486(12) 0.0492(12) 0.0532(12) -0.0040(9) 0.0101(10) -0.0066(9)
C1 0.077(2) 0.079(2) 0.074(2) -0.0290(18) 0.0309(18) -0.0251(17)
B1 0.086(3) 0.057(2) 0.093(3) -0.0089(19) -0.021(2) 0.010(2)
P2 0.0395(3) 0.0459(3) 0.0369(3) 0.0060(2) -0.0011(2) 0.0083(2)
F2 0.131(3) 0.151(3) 0.277(5) -0.038(3) -0.067(3) 0.073(2)
O2 0.296(14) 0.60(3) 0.262(11) -0.171(17) 0.048(10) -0.092(15)
C2 0.099(3) 0.083(2) 0.091(3) -0.040(2) 0.038(2) -0.032(2)
P3 0.0360(3) 0.0394(3) 0.0408(3) 0.0036(2) 0.0012(2) 0.0061(2)
F3 0.258(6) 0.407(9) 0.111(3) -0.062(4) 0.039(3) -0.113(6)
C3 0.078(2) 0.068(2) 0.075(2) -0.0175(16) 0.0089(18) -0.0276(17)
F4 0.139(3) 0.0671(15) 0.245(4) 0.032(2) -0.058(3) 0.0065(16)
C5 0.0427(14) 0.0575(16) 0.0720(18) 0.0101(14) -0.0020(13) -0.0063(12)
C6 0.0430(15) 0.0665(18) 0.0722(18) 0.0153(15) 0.0111(14) -0.0019(13)
C7 0.0506(15) 0.0604(16) 0.0569(15) 0.0043(12) 0.0109(13) 0.0021(12)
C8 0.0405(13) 0.0478(13) 0.0436(12) 0.0075(10) -0.0002(10) 0.0027(10)
C9 0.0383(12) 0.0440(12) 0.0454(12) 0.0074(9) 0.0022(10) 0.0006(9)
C4 0.0479(15) 0.0519(14) 0.0521(14) 0.0051(11) -0.0012(12) -0.0059(11)
C10 0.0515(15) 0.0521(14) 0.0472(13) 0.0015(11) -0.0019(11) 0.0110(11)
C11 0.135(4) 0.126(4) 0.0587(19) 0.001(2) -0.007(2) 0.083(3)
C12 0.124(4) 0.122(4) 0.084(3) 0.008(2) -0.005(3) 0.080(3)
C13 0.091(3) 0.091(3) 0.109(3) -0.029(2) -0.011(2) 0.048(2)
C14 0.163(5) 0.182(6) 0.080(3) -0.049(3) -0.016(3) 0.110(5)
C15 0.138(4) 0.141(4) 0.067(2) -0.019(2) -0.013(2) 0.089(4)
C16 0.0519(15) 0.0564(15) 0.0402(11) 0.0015(10) 0.0009(11) 0.0175(12)
C17 0.0603(18) 0.0669(18) 0.0551(15) -0.0038(13) -0.0121(13) 0.0133(14)
C18 0.072(2) 0.093(3) 0.0624(18) -0.0175(17) -0.0214(16) 0.0301(19)
C19 0.093(3) 0.107(3) 0.0513(16) 0.0059(18) -0.0095(17) 0.051(2)
C20 0.089(3) 0.092(3) 0.0634(19) 0.0292(18) 0.0024(19) 0.027(2)
C21 0.0661(19) 0.0723(19) 0.0586(16) 0.0156(14) -0.0002(14) 0.0142(15)
C22 0.0495(14) 0.0502(14) 0.0449(12) 0.0025(10) -0.0023(11) 0.0111(11)
C23 0.0576(16) 0.0546(15) 0.0519(14) 0.0027(11) -0.0060(12) 0.0154(12)
C24 0.0628(19) 0.0583(17) 0.0709(18) 0.0073(14) -0.0008(15) 0.0208(14)
C25 0.121(3) 0.068(2) 0.087(2) -0.0130(19) -0.014(2) 0.043(2)
C26 0.205(6) 0.102(3) 0.105(3) -0.055(3) -0.080(4) 0.075(4)
C27 0.150(4) 0.089(3) 0.084(2) -0.036(2) -0.066(3) 0.064(3)
C28 0.0470(14) 0.0467(13) 0.0463(12) 0.0031(10) -0.0052(11) 0.0105(10)
C29 0.073(2) 0.0729(19) 0.0459(14) -0.0001(13) -0.0037(14) -0.0034(15)
C30 0.105(3) 0.097(3) 0.0555(18) -0.0075(18) -0.0232(19) -0.011(2)
C31 0.079(3) 0.086(3) 0.085(2) -0.0127(19) -0.034(2) 0.001(2)
C32 0.0523(18) 0.080(2) 0.094(2) -0.0014(19) -0.0084(17) -0.0053(16)
C33 0.0484(16) 0.0728(19) 0.0604(16) 0.0053(14) -0.0013(13) 0.0019(13)
C34 0.0405(13) 0.0544(14) 0.0390(11) 0.0099(10) -0.0018(10) 0.0045(10)
C35 0.0531(16) 0.0568(16) 0.0608(16) 0.0165(12) -0.0040(13) 0.0016(12)
C36 0.0546(17) 0.073(2) 0.0758(19) 0.0290(16) -0.0015(15) -0.0072(15)
C37 0.0450(16) 0.090(2) 0.0705(19) 0.0283(17) 0.0091(14) -0.0030(15)
C38 0.0459(15) 0.084(2) 0.0477(14) 0.0160(13) 0.0071(12) 0.0094(14)
C39 0.0432(13) 0.0581(14) 0.0367(11) 0.0108(10) -0.0001(10) 0.0044(11)
C40 0.0437(13) 0.0491(13) 0.0467(12) 0.0009(10) 0.0095(11) 0.0074(10)
C41 0.0645(19) 0.075(2) 0.0549(15) -0.0153(14) 0.0090(14) 0.0128(15)
C42 0.077(2) 0.068(2) 0.081(2) -0.0202(17) 0.0194(19) 0.0186(17)
C43 0.078(2) 0.0580(18) 0.091(2) 0.0016(16) 0.025(2) 0.0302(16)
C44 0.0595(17) 0.0558(16) 0.0633(16) 0.0088(13) 0.0119(14) 0.0212(13)
C45 0.0431(13) 0.0400(12) 0.0500(12) 0.0025(10) 0.0088(10) 0.0068(10)
C46 0.0415(13) 0.0456(13) 0.0464(12) 0.0076(10) -0.0022(10) 0.0032(10)
C47 0.0540(17) 0.0630(18) 0.0769(19) 0.0003(15) 0.0120(15) -0.0042(13)
C48 0.064(2) 0.088(3) 0.088(2) 0.012(2) 0.0146(19) -0.0172(18)
C49 0.073(2) 0.064(2) 0.106(3) 0.0304(19) -0.014(2) -0.0161(17)
C50 0.076(2) 0.0452(17) 0.145(4) 0.002(2) -0.018(3) 0.0083(16)
C51 0.0523(17) 0.0490(15) 0.100(2) -0.0050(15) 0.0023(17) 0.0075(13)
C52 0.0389(12) 0.0523(14) 0.0430(12) 0.0055(10) 0.0020(10) 0.0108(10)
C53 0.0530(16) 0.0576(15) 0.0541(14) 0.0105(12) 0.0030(12) 0.0081(12)
C54 0.075(2) 0.0689(19) 0.0646(17) 0.0279(15) 0.0095(16) 0.0189(16)
C55 0.066(2) 0.099(3) 0.0528(15) 0.0249(16) 0.0001(15) 0.0286(18)
C56 0.0517(17) 0.095(2) 0.0538(15) 0.0067(15) -0.0084(13) 0.0147(16)
C57 0.0454(15) 0.0654(17) 0.0561(15) 0.0061(13) -0.0057(12) 0.0045(12)
C58 0.275(13) 0.277(14) 0.133(6) 0.077(8) 0.026(8) -0.048(11)
C59 0.57(3) 0.186(11) 0.187(11) -0.067(9) 0.047(15) 0.029(15)

_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 N1 2.153(2) . ?
Cu1 P2 2.2909(7) . ?
Cu1 P3 2.2913(8) . ?
Cu1 P1 2.2990(8) . ?
P1 C8 1.825(3) . ?
P1 C16 1.825(3) . ?
P1 C10 1.836(3) . ?
F1 B1 1.328(5) . ?
O1 C39 1.393(3) . ?
O1 C40 1.395(3) . ?
N1 C1 1.319(4) . ?
N1 C9 1.375(3) . ?
C1 C2 1.394(5) . ?
C1 H1 0.9500 . ?
B1 F3 1.309(6) . ?
B1 F4 1.312(5) . ?
B1 F2 1.349(6) . ?
P2 C28 1.824(3) . ?
P2 C22 1.826(3) . ?
P2 C34 1.828(3) . ?
O2 C59 1.40(2) . ?
O2 H60 0.8400 . ?
C2 C3 1.356(5) . ?
C2 H2 0.9500 . ?
P3 C46 1.826(3) . ?
P3 C52 1.830(2) . ?
P3 C45 1.841(2) . ?
C3 C4 1.411(4) . ?
C3 H3 0.9500 . ?
C5 C6 1.342(4) . ?
C5 C4 1.410(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.408(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(3) . ?
C9 C4 1.419(4) . ?
C10 C11 1.352(4) . ?
C10 C15 1.374(5) . ?
C11 C12 1.374(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.309(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.388(4) . ?
C16 C17 1.395(4) . ?
C17 C18 1.391(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.364(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.363(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.373(4) . ?
C22 C27 1.374(4) . ?
C23 C24 1.385(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.344(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.360(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.384(4) . ?
C28 C33 1.391(4) . ?
C29 C30 1.383(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.360(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.388(4) . ?
C34 C35 1.394(4) . ?
C35 C36 1.386(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(4) . ?
C38 H38 0.9500 . ?
C40 C41 1.379(4) . ?
C40 C45 1.390(4) . ?
C41 C42 1.385(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.356(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.395(4) . ?
C44 H44 0.9500 . ?
C46 C51 1.376(4) . ?
C46 C47 1.383(4) . ?
C47 C48 1.385(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.356(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.358(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.382(5) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.386(4) . ?
C52 C57 1.390(4) . ?
C53 C54 1.389(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.369(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.370(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.385(4) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.462(15) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 P2 106.96(7) . . ?
N1 Cu1 P3 108.38(7) . . ?
P2 Cu1 P3 109.59(2) . . ?
N1 Cu1 P1 83.25(6) . . ?
P2 Cu1 P1 120.38(3) . . ?
P3 Cu1 P1 122.60(3) . . ?
C8 P1 C16 104.42(12) . . ?
C8 P1 C10 101.44(12) . . ?
C16 P1 C10 102.74(11) . . ?
C8 P1 Cu1 98.82(8) . . ?
C16 P1 Cu1 117.20(9) . . ?
C10 P1 Cu1 128.43(9) . . ?
C39 O1 C40 118.2(2) . . ?
C1 N1 C9 117.5(2) . . ?
C1 N1 Cu1 123.84(19) . . ?
C9 N1 Cu1 117.63(16) . . ?
N1 C1 C2 124.5(3) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
F3 B1 F4 110.8(5) . . ?
F3 B1 F1 112.6(5) . . ?
F4 B1 F1 109.9(4) . . ?
F3 B1 F2 105.6(5) . . ?
F4 B1 F2 107.2(5) . . ?
F1 B1 F2 110.5(4) . . ?
C28 P2 C22 102.95(12) . . ?
C28 P2 C34 103.99(12) . . ?
C22 P2 C34 102.29(12) . . ?
C28 P2 Cu1 113.32(8) . . ?
C22 P2 Cu1 119.01(8) . . ?
C34 P2 Cu1 113.53(8) . . ?
C59 O2 H60 109.5 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C46 P3 C52 103.51(11) . . ?
C46 P3 C45 103.30(11) . . ?
C52 P3 C45 103.56(11) . . ?
C46 P3 Cu1 115.93(8) . . ?
C52 P3 Cu1 115.88(8) . . ?
C45 P3 Cu1 113.08(9) . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 121.3(3) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 118.5(2) . . ?
C7 C8 P1 123.7(2) . . ?
C9 C8 P1 117.72(18) . . ?
N1 C9 C8 118.9(2) . . ?
N1 C9 C4 121.4(2) . . ?
C8 C9 C4 119.7(2) . . ?
C5 C4 C3 122.7(3) . . ?
C5 C4 C9 119.2(2) . . ?
C3 C4 C9 118.1(3) . . ?
C11 C10 C15 116.8(3) . . ?
C11 C10 P1 120.2(2) . . ?
C15 C10 P1 122.3(2) . . ?
C10 C11 C12 121.7(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 122.0(4) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 117.8(3) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 120.6(4) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C21 C16 C17 118.8(3) . . ?
C21 C16 P1 124.7(2) . . ?
C17 C16 P1 116.6(2) . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.5(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 119.9(3) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C27 118.1(3) . . ?
C23 C22 P2 122.9(2) . . ?
C27 C22 P2 119.0(2) . . ?
C22 C23 C24 121.5(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C22 C27 C26 119.6(3) . . ?
C22 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C29 C28 C33 118.5(3) . . ?
C29 C28 P2 123.6(2) . . ?
C33 C28 P2 117.9(2) . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 120.7(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.2(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 119.3(3) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C28 121.0(3) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
C39 C34 C35 118.0(2) . . ?
C39 C34 P2 117.90(19) . . ?
C35 C34 P2 124.1(2) . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.1(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 118.0(3) . . ?
C37 C38 H38 121.0 . . ?
C39 C38 H38 121.0 . . ?
C38 C39 C34 122.7(3) . . ?
C38 C39 O1 121.5(2) . . ?
C34 C39 O1 115.7(2) . . ?
C41 C40 C45 122.2(3) . . ?
C41 C40 O1 118.0(2) . . ?
C45 C40 O1 119.5(2) . . ?
C40 C41 C42 118.7(3) . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
C43 C42 C41 120.9(3) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 120.0(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 121.1(3) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C40 C45 C44 117.1(2) . . ?
C40 C45 P3 119.66(18) . . ?
C44 C45 P3 123.2(2) . . ?
C51 C46 C47 118.2(3) . . ?
C51 C46 P3 119.2(2) . . ?
C47 C46 P3 122.6(2) . . ?
C46 C47 C48 120.3(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 120.5(3) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 119.9(3) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C49 C50 C51 120.3(3) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C46 C51 C50 120.8(3) . . ?
C46 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C53 C52 C57 118.7(2) . . ?
C53 C52 P3 118.3(2) . . ?
C57 C52 P3 122.9(2) . . ?
C52 C53 C54 120.2(3) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C53 120.5(3) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 119.8(3) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C55 C56 C57 120.5(3) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C56 C57 C52 120.3(3) . . ?
C56 C57 H57 119.9 . . ?
C52 C57 H57 119.9 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O2 C59 C58 90.9(12) . . ?
O2 C59 H59A 113.5 . . ?
C58 C59 H59A 113.5 . . ?
O2 C59 H59B 113.5 . . ?
C58 C59 H59B 113.5 . . ?
H59A C59 H59B 110.8 . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.123