# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Li, Yang-Juan'
'Xu, Xue-Fei'
'Wu, Hua-Bin'
'Cao, Ze-Xing'
'Wang, Quan-Ming'

_publ_contact_author_name        'Wang, Quan-Ming'
_publ_contact_author_email       qmwang@xmu.edu.cn

_publ_section_title              
;
Methanol triggered ligand flip isomerization in a
binuclear copper(I) complex and the luminescence response
;

# Attachment '- whb3cc.CIF'

data_asd
_database_code_depnum_ccdc_archive 'CCDC 826053'
#TrackingRef '- whb3cc.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H45 B2 Cu2 F8 N4 P3, C H4 O'
_chemical_formula_sum            'C54 H49 B2 Cu2 F8 N4 O P3'
_chemical_formula_weight         1163.58

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                   11.4057(5)
_cell_length_b                   12.5265(5)
_cell_length_c                   20.1978(8)
_cell_angle_alpha                75.4910(10)
_cell_angle_beta                 89.6260(10)
_cell_angle_gamma                66.9360(10)
_cell_volume                     2556.76(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.33
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      193(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35916
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         28.34
_reflns_number_total             12708
_reflns_number_gt                11105
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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^)+(0.0770P)^2^+3.9787P] 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         12708
_refine_ls_number_parameters     670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1339
_refine_ls_wR_factor_gt          0.1300
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.99325(3) 0.09930(2) 0.261578(14) 0.01574(8) Uani 1 1 d . . .
Cu2 Cu 0.73235(3) 0.19111(3) 0.217204(15) 0.01880(8) Uani 1 1 d . . .
P3 P 1.00024(6) 0.07573(5) 0.15221(3) 0.01703(12) Uani 1 1 d . . .
P2 P 0.90828(6) 0.29469(5) 0.27085(3) 0.01515(12) Uani 1 1 d . . .
P1 P 0.91803(6) -0.03361(5) 0.32921(3) 0.01595(12) Uani 1 1 d . . .
N2 N 0.67696(19) 0.28994(18) 0.28319(10) 0.0174(4) Uani 1 1 d . . .
N3 N 0.7539(2) 0.23447(19) 0.11616(10) 0.0200(4) Uani 1 1 d . . .
N1 N 0.7230(2) 0.02783(18) 0.23495(10) 0.0188(4) Uani 1 1 d . . .
N4 N 1.1807(2) 0.0533(2) 0.28826(11) 0.0231(4) Uani 1 1 d . . .
C29 C 1.0062(2) 0.3324(2) 0.32443(12) 0.0174(4) Uani 1 1 d . . .
C12 C 0.8196(2) 0.0213(2) 0.39516(12) 0.0189(4) Uani 1 1 d . . .
C5 C 0.8089(2) -0.0699(2) 0.28121(12) 0.0180(4) Uani 1 1 d . . .
C21 C 0.7171(2) 0.4047(2) 0.35267(13) 0.0223(5) Uani 1 1 d . . .
H21A H 0.7721 0.4371 0.3670 0.027 Uiso 1 1 calc R . .
C52 C 1.2764(3) 0.0558(2) 0.30022(14) 0.0269(5) Uani 1 1 d . . .
C34 C 1.0034(3) 0.4485(2) 0.31238(12) 0.0210(5) Uani 1 1 d . . .
H34A H 0.9475 0.5119 0.2756 0.025 Uiso 1 1 calc R . .
C46 C 1.1428(2) 0.0718(2) 0.10933(12) 0.0189(4) Uani 1 1 d . . .
C40 C 0.9972(3) -0.0680(2) 0.15064(12) 0.0216(5) Uani 1 1 d . . .
C11 C 1.0041(3) -0.2518(2) 0.43352(13) 0.0236(5) Uani 1 1 d . . .
H11A H 0.9177 -0.2284 0.4439 0.028 Uiso 1 1 calc R . .
C23 C 0.8731(2) 0.4096(2) 0.18878(11) 0.0184(4) Uani 1 1 d . . .
C31 C 1.1681(3) 0.2640(2) 0.42067(13) 0.0235(5) Uani 1 1 d . . .
H31A H 1.2245 0.2010 0.4574 0.028 Uiso 1 1 calc R . .
C22 C 0.7535(2) 0.3359(2) 0.30605(11) 0.0166(4) Uani 1 1 d . . .
C8 C 1.2575(3) -0.3211(2) 0.40295(14) 0.0267(5) Uani 1 1 d . . .
H8A H 1.3439 -0.3450 0.3924 0.032 Uiso 1 1 calc R . .
C39 C 0.8669(2) 0.1878(2) 0.08952(12) 0.0181(4) Uani 1 1 d . . .
C7 C 1.1637(2) -0.2143(2) 0.36363(13) 0.0226(5) Uani 1 1 d . . .
H7A H 1.1859 -0.1648 0.3263 0.027 Uiso 1 1 calc R . .
C4 C 0.8084(3) -0.1839(2) 0.29159(13) 0.0227(5) Uani 1 1 d . . .
H4A H 0.8703 -0.2514 0.3240 0.027 Uiso 1 1 calc R . .
C1 C 0.6356(2) 0.0127(2) 0.19883(13) 0.0229(5) Uani 1 1 d . . .
H1A H 0.5754 0.0811 0.1662 0.028 Uiso 1 1 calc R . .
C6 C 1.0364(2) -0.1791(2) 0.37870(12) 0.0196(5) Uani 1 1 d . . .
C38 C 0.8785(3) 0.2232(2) 0.01977(12) 0.0225(5) Uani 1 1 d . . .
H38A H 0.9587 0.1902 0.0024 0.027 Uiso 1 1 calc R . .
C30 C 1.0885(2) 0.2407(2) 0.37923(12) 0.0198(4) Uani 1 1 d . . .
H30A H 1.0902 0.1619 0.3883 0.024 Uiso 1 1 calc R . .
C18 C 0.5620(2) 0.3125(2) 0.30730(13) 0.0224(5) Uani 1 1 d . . .
H18A H 0.5069 0.2820 0.2911 0.027 Uiso 1 1 calc R . .
C3 C 0.7163(3) -0.1973(2) 0.25394(14) 0.0263(5) Uani 1 1 d . . .
H3A H 0.7137 -0.2741 0.2606 0.032 Uiso 1 1 calc R . .
C33 C 1.0828(3) 0.4711(2) 0.35432(14) 0.0250(5) Uani 1 1 d . . .
H33A H 1.0807 0.5499 0.3459 0.030 Uiso 1 1 calc R . .
C32 C 1.1647(3) 0.3791(3) 0.40821(14) 0.0255(5) Uani 1 1 d . . .
H32A H 1.2185 0.3951 0.4366 0.031 Uiso 1 1 calc R . .
C48 C 1.3052(3) 0.1517(3) 0.08652(15) 0.0281(5) Uani 1 1 d . . .
H48A H 1.3399 0.2071 0.0917 0.034 Uiso 1 1 calc R . .
C20 C 0.5988(3) 0.4255(2) 0.37804(13) 0.0261(5) Uani 1 1 d . . .
H20A H 0.5722 0.4711 0.4106 0.031 Uiso 1 1 calc R . .
C37 C 0.7713(3) 0.3077(2) -0.02449(13) 0.0260(5) Uani 1 1 d . . .
H37A H 0.7776 0.3339 -0.0723 0.031 Uiso 1 1 calc R . .
C35 C 0.6510(3) 0.3144(2) 0.07244(14) 0.0254(5) Uani 1 1 d . . .
H35A H 0.5713 0.3462 0.0905 0.030 Uiso 1 1 calc R . .
C41 C 0.9018(3) -0.0800(2) 0.11483(13) 0.0254(5) Uani 1 1 d . . .
H41A H 0.8330 -0.0108 0.0877 0.031 Uiso 1 1 calc R . .
C28 C 0.9765(3) 0.4209(2) 0.15482(13) 0.0229(5) Uani 1 1 d . . .
H28A H 1.0612 0.3762 0.1769 0.027 Uiso 1 1 calc R . .
C19 C 0.5206(3) 0.3788(3) 0.35508(14) 0.0271(5) Uani 1 1 d . . .
H19A H 0.4394 0.3918 0.3717 0.033 Uiso 1 1 calc R . .
C47 C 1.1969(3) 0.1507(2) 0.11734(13) 0.0242(5) Uani 1 1 d . . .
H47A H 1.1587 0.2048 0.1445 0.029 Uiso 1 1 calc R . .
C51 C 1.2017(3) -0.0090(3) 0.07044(14) 0.0276(5) Uani 1 1 d . . .
H51A H 1.1665 -0.0637 0.0646 0.033 Uiso 1 1 calc R . .
C24 C 0.7494(3) 0.4776(2) 0.15653(14) 0.0269(5) Uani 1 1 d . . .
H24A H 0.6782 0.4715 0.1792 0.032 Uiso 1 1 calc R . .
C13 C 0.7038(3) 0.0123(3) 0.40788(14) 0.0274(5) Uani 1 1 d . . .
H13A H 0.6705 -0.0242 0.3813 0.033 Uiso 1 1 calc R . .
C2 C 0.6282(3) -0.0975(3) 0.20654(14) 0.0270(5) Uani 1 1 d . . .
H2A H 0.5644 -0.1044 0.1800 0.032 Uiso 1 1 calc R . .
C45 C 1.0988(3) -0.1711(2) 0.19010(14) 0.0271(5) Uani 1 1 d . . .
H45A H 1.1647 -0.1631 0.2143 0.032 Uiso 1 1 calc R . .
C27 C 0.9558(3) 0.4973(3) 0.08876(14) 0.0293(6) Uani 1 1 d . . .
H27A H 1.0265 0.5038 0.0656 0.035 Uiso 1 1 calc R . .
C42 C 0.9080(3) -0.1956(3) 0.11917(16) 0.0339(7) Uani 1 1 d . . .
H42A H 0.8432 -0.2046 0.0947 0.041 Uiso 1 1 calc R . .
C15 C 0.6844(3) 0.1079(3) 0.49958(14) 0.0308(6) Uani 1 1 d . . .
H15A H 0.6386 0.1369 0.5353 0.037 Uiso 1 1 calc R . .
C17 C 0.8671(3) 0.0734(3) 0.43518(14) 0.0273(5) Uani 1 1 d . . .
H17A H 0.9465 0.0798 0.4269 0.033 Uiso 1 1 calc R . .
C9 C 1.2250(3) -0.3930(2) 0.45774(14) 0.0288(6) Uani 1 1 d . . .
H9A H 1.2895 -0.4658 0.4849 0.035 Uiso 1 1 calc R . .
C36 C 0.6560(3) 0.3526(2) 0.00209(14) 0.0271(5) Uani 1 1 d . . .
H36A H 0.5811 0.4088 -0.0272 0.033 Uiso 1 1 calc R . .
C10 C 1.0985(3) -0.3589(2) 0.47300(14) 0.0276(6) Uani 1 1 d . . .
H10A H 1.0766 -0.4087 0.5103 0.033 Uiso 1 1 calc R . .
C44 C 1.1032(3) -0.2851(2) 0.19382(15) 0.0337(7) Uani 1 1 d . . .
H44A H 1.1719 -0.3549 0.2206 0.040 Uiso 1 1 calc R . .
C16 C 0.8002(3) 0.1162(3) 0.48720(15) 0.0320(6) Uani 1 1 d . . .
H16A H 0.8340 0.1514 0.5144 0.038 Uiso 1 1 calc R . .
C14 C 0.6360(3) 0.0570(3) 0.45970(15) 0.0332(6) Uani 1 1 d . . .
H14A H 0.5557 0.0522 0.4675 0.040 Uiso 1 1 calc R . .
C25 C 0.7304(3) 0.5551(3) 0.09065(15) 0.0351(7) Uani 1 1 d . . .
H25A H 0.6457 0.6023 0.0689 0.042 Uiso 1 1 calc R . .
C43 C 1.0076(4) -0.2963(3) 0.15860(16) 0.0376(7) Uani 1 1 d . . .
H43A H 1.0102 -0.3741 0.1615 0.045 Uiso 1 1 calc R . .
C26 C 0.8328(3) 0.5638(3) 0.05685(14) 0.0349(7) Uani 1 1 d . . .
H26A H 0.8188 0.6154 0.0116 0.042 Uiso 1 1 calc R . .
C49 C 1.3625(3) 0.0714(3) 0.04809(17) 0.0343(6) Uani 1 1 d . . .
H49A H 1.4371 0.0714 0.0269 0.041 Uiso 1 1 calc R . .
C50 C 1.3115(3) -0.0092(3) 0.04032(18) 0.0373(7) Uani 1 1 d . . .
H50A H 1.3520 -0.0649 0.0143 0.045 Uiso 1 1 calc R . .
C53 C 1.3975(3) 0.0624(3) 0.31749(19) 0.0395(7) Uani 1 1 d . . .
H53A H 1.3879 0.1013 0.3548 0.059 Uiso 1 1 calc R . .
H53B H 1.4203 0.1094 0.2770 0.059 Uiso 1 1 calc R . .
H53C H 1.4651 -0.0191 0.3322 0.059 Uiso 1 1 calc R . .
F1 F 0.44034(17) 0.27667(15) 0.17784(10) 0.0353(4) Uani 1 1 d . . .
F2 F 0.4044(2) 0.47325(17) 0.15678(10) 0.0404(4) Uani 1 1 d . . .
F4 F 0.2678(2) 0.41842(19) 0.10544(12) 0.0534(6) Uani 1 1 d . . .
F3 F 0.2729(2) 0.4017(2) 0.21948(13) 0.0595(6) Uani 1 1 d . . .
B1 B 0.3441(3) 0.3937(3) 0.16487(17) 0.0286(6) Uani 1 1 d . . .
F6 F 0.2824(2) 0.36602(18) 0.59453(12) 0.0484(5) Uani 1 1 d . . .
F7 F 0.45090(18) 0.35054(17) 0.53114(10) 0.0414(4) Uani 1 1 d . . .
F5 F 0.3844(2) 0.1992(2) 0.55857(13) 0.0537(6) Uani 1 1 d . . .
F8 F 0.4861(2) 0.2343(2) 0.63977(11) 0.0580(6) Uani 1 1 d . . .
B2 B 0.3992(3) 0.2883(3) 0.58093(17) 0.0295(6) Uani 1 1 d . . .
O54 O 0.6084(3) 0.2019(3) 0.76374(15) 0.0533(7) Uani 1 1 d . . .
H54 H 0.5703 0.2173 0.7249 0.080 Uiso 1 1 calc R . .
C54 C 0.5528(4) 0.3026(4) 0.7911(3) 0.0624(12) Uani 1 1 d . . .
H54A H 0.6015 0.2872 0.8348 0.094 Uiso 1 1 calc R . .
H54B H 0.4639 0.3156 0.7990 0.094 Uiso 1 1 calc R . .
H54C H 0.5545 0.3745 0.7585 0.094 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 0.02062(15) 0.01362(14) 0.01213(13) -0.00447(10) 0.00167(10) -0.00540(11)
Cu2 0.02290(16) 0.01797(15) 0.01540(14) -0.00552(11) 0.00234(11) -0.00750(12)
P3 0.0225(3) 0.0153(3) 0.0125(3) -0.0057(2) 0.0027(2) -0.0056(2)
P2 0.0196(3) 0.0133(3) 0.0123(3) -0.0046(2) 0.0014(2) -0.0057(2)
P1 0.0189(3) 0.0149(3) 0.0130(3) -0.0036(2) 0.0010(2) -0.0057(2)
N2 0.0203(10) 0.0160(9) 0.0136(9) -0.0028(7) 0.0006(7) -0.0054(7)
N3 0.0241(10) 0.0190(9) 0.0175(9) -0.0074(8) 0.0051(8) -0.0079(8)
N1 0.0196(10) 0.0189(9) 0.0164(9) -0.0053(7) 0.0014(7) -0.0060(8)
N4 0.0233(11) 0.0222(10) 0.0217(10) -0.0071(8) 0.0028(8) -0.0064(8)
C29 0.0209(11) 0.0181(11) 0.0146(10) -0.0077(8) 0.0025(8) -0.0072(9)
C12 0.0255(12) 0.0148(10) 0.0124(10) -0.0025(8) 0.0032(8) -0.0048(9)
C5 0.0212(11) 0.0197(11) 0.0140(10) -0.0061(8) 0.0024(8) -0.0083(9)
C21 0.0234(12) 0.0218(11) 0.0204(11) -0.0099(9) 0.0011(9) -0.0053(9)
C52 0.0258(13) 0.0247(13) 0.0271(13) -0.0076(10) 0.0060(10) -0.0065(10)
C34 0.0283(12) 0.0187(11) 0.0169(11) -0.0063(9) 0.0002(9) -0.0094(10)
C46 0.0228(11) 0.0195(11) 0.0129(10) -0.0047(8) 0.0016(8) -0.0066(9)
C40 0.0313(13) 0.0190(11) 0.0165(11) -0.0088(9) 0.0088(9) -0.0099(10)
C11 0.0286(13) 0.0198(11) 0.0205(11) -0.0042(9) 0.0007(10) -0.0083(10)
C23 0.0283(12) 0.0147(10) 0.0124(10) -0.0051(8) 0.0015(8) -0.0081(9)
C31 0.0256(12) 0.0259(12) 0.0168(11) -0.0057(9) -0.0014(9) -0.0082(10)
C22 0.0198(11) 0.0140(10) 0.0133(10) -0.0033(8) -0.0001(8) -0.0040(8)
C8 0.0227(12) 0.0253(13) 0.0275(13) -0.0103(10) -0.0047(10) -0.0029(10)
C39 0.0231(11) 0.0164(10) 0.0149(10) -0.0063(8) 0.0023(8) -0.0068(9)
C7 0.0246(12) 0.0207(11) 0.0203(11) -0.0071(9) -0.0001(9) -0.0060(10)
C4 0.0280(13) 0.0184(11) 0.0201(11) -0.0050(9) 0.0009(9) -0.0077(10)
C1 0.0234(12) 0.0241(12) 0.0213(12) -0.0074(10) 0.0001(9) -0.0087(10)
C6 0.0231(12) 0.0182(11) 0.0150(10) -0.0061(9) -0.0011(9) -0.0049(9)
C38 0.0262(12) 0.0229(12) 0.0149(11) -0.0066(9) 0.0042(9) -0.0054(10)
C30 0.0232(11) 0.0184(11) 0.0174(11) -0.0056(9) 0.0008(9) -0.0076(9)
C18 0.0208(12) 0.0249(12) 0.0209(11) -0.0059(9) 0.0020(9) -0.0086(10)
C3 0.0320(14) 0.0235(12) 0.0270(13) -0.0082(10) 0.0028(10) -0.0140(11)
C33 0.0340(14) 0.0230(12) 0.0234(12) -0.0097(10) 0.0019(10) -0.0150(11)
C32 0.0283(13) 0.0311(13) 0.0225(12) -0.0124(10) 0.0013(10) -0.0145(11)
C48 0.0291(13) 0.0269(13) 0.0312(14) -0.0088(11) 0.0017(11) -0.0137(11)
C20 0.0260(13) 0.0286(13) 0.0213(12) -0.0133(10) 0.0048(10) -0.0045(10)
C37 0.0323(14) 0.0258(13) 0.0149(11) -0.0052(9) 0.0023(10) -0.0066(11)
C35 0.0243(12) 0.0250(12) 0.0232(12) -0.0078(10) 0.0036(10) -0.0054(10)
C41 0.0349(14) 0.0269(13) 0.0215(12) -0.0129(10) 0.0115(10) -0.0158(11)
C28 0.0321(13) 0.0204(11) 0.0185(11) -0.0074(9) 0.0043(10) -0.0116(10)
C19 0.0218(12) 0.0324(14) 0.0262(13) -0.0118(11) 0.0072(10) -0.0077(10)
C47 0.0305(13) 0.0195(11) 0.0223(12) -0.0079(9) 0.0043(10) -0.0084(10)
C51 0.0273(13) 0.0340(14) 0.0303(14) -0.0198(12) 0.0075(11) -0.0147(11)
C24 0.0287(13) 0.0252(13) 0.0238(13) -0.0008(10) -0.0037(10) -0.0111(11)
C13 0.0305(14) 0.0331(14) 0.0212(12) -0.0096(11) 0.0041(10) -0.0143(11)
C2 0.0266(13) 0.0298(13) 0.0291(13) -0.0117(11) 0.0009(10) -0.0137(11)
C45 0.0379(15) 0.0202(12) 0.0204(12) -0.0075(10) 0.0062(10) -0.0079(11)
C27 0.0458(17) 0.0295(14) 0.0184(12) -0.0083(10) 0.0089(11) -0.0200(13)
C42 0.0505(18) 0.0381(16) 0.0311(14) -0.0200(13) 0.0187(13) -0.0302(15)
C15 0.0390(16) 0.0258(13) 0.0204(12) -0.0084(10) 0.0103(11) -0.0045(11)
C17 0.0319(14) 0.0315(14) 0.0239(12) -0.0129(11) 0.0080(10) -0.0152(11)
C9 0.0349(15) 0.0176(11) 0.0272(13) -0.0064(10) -0.0089(11) -0.0032(10)
C36 0.0273(13) 0.0249(12) 0.0205(12) -0.0048(10) -0.0026(10) -0.0022(10)
C10 0.0413(16) 0.0188(12) 0.0189(12) -0.0016(9) -0.0035(10) -0.0101(11)
C44 0.0540(19) 0.0182(12) 0.0247(13) -0.0074(10) 0.0137(12) -0.0093(12)
C16 0.0428(16) 0.0346(15) 0.0238(13) -0.0167(12) 0.0086(12) -0.0157(13)
C14 0.0274(14) 0.0417(16) 0.0287(14) -0.0093(12) 0.0102(11) -0.0124(12)
C25 0.0402(16) 0.0313(15) 0.0263(14) 0.0045(11) -0.0112(12) -0.0138(13)
C43 0.066(2) 0.0258(14) 0.0330(15) -0.0163(12) 0.0246(15) -0.0261(15)
C26 0.058(2) 0.0310(15) 0.0163(12) 0.0009(10) -0.0022(12) -0.0232(14)
C49 0.0253(14) 0.0440(17) 0.0417(17) -0.0208(14) 0.0135(12) -0.0170(13)
C50 0.0325(15) 0.0478(18) 0.0460(18) -0.0333(15) 0.0189(13) -0.0187(14)
C53 0.0258(14) 0.0438(18) 0.0495(19) -0.0127(15) 0.0042(13) -0.0146(13)
F1 0.0356(9) 0.0232(8) 0.0393(10) -0.0105(7) -0.0042(7) -0.0026(7)
F2 0.0525(12) 0.0298(9) 0.0395(10) -0.0055(8) -0.0058(8) -0.0192(8)
F4 0.0654(14) 0.0368(11) 0.0488(12) -0.0046(9) -0.0288(11) -0.0148(10)
F3 0.0421(12) 0.0802(17) 0.0570(14) -0.0291(13) 0.0229(10) -0.0192(12)
B1 0.0270(15) 0.0251(14) 0.0285(15) -0.0067(12) -0.0023(12) -0.0053(12)
F6 0.0470(12) 0.0330(10) 0.0556(13) -0.0086(9) 0.0206(10) -0.0085(9)
F7 0.0362(10) 0.0300(9) 0.0460(11) -0.0014(8) 0.0098(8) -0.0063(8)
F5 0.0626(14) 0.0440(12) 0.0669(15) -0.0270(11) 0.0021(11) -0.0271(11)
F8 0.0546(13) 0.0731(16) 0.0382(11) -0.0032(11) -0.0137(10) -0.0241(12)
B2 0.0311(16) 0.0239(14) 0.0315(16) -0.0073(12) 0.0005(12) -0.0091(12)
O54 0.0488(15) 0.0553(16) 0.0544(16) -0.0221(13) -0.0041(12) -0.0149(13)
C54 0.057(3) 0.051(2) 0.079(3) -0.034(2) -0.008(2) -0.0126(19)

_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 N4 2.022(2) . ?
Cu1 P3 2.2975(6) . ?
Cu1 P2 2.3094(6) . ?
Cu1 P1 2.3105(6) . ?
Cu1 Cu2 2.7961(4) . ?
Cu2 N2 1.978(2) . ?
Cu2 N3 2.016(2) . ?
Cu2 N1 2.031(2) . ?
P3 C40 1.822(3) . ?
P3 C46 1.827(3) . ?
P3 C39 1.830(2) . ?
P2 C29 1.824(2) . ?
P2 C23 1.828(2) . ?
P2 C22 1.828(2) . ?
P1 C6 1.822(2) . ?
P1 C12 1.828(2) . ?
P1 C5 1.837(2) . ?
N2 C18 1.344(3) . ?
N2 C22 1.356(3) . ?
N3 C35 1.345(3) . ?
N3 C39 1.360(3) . ?
N1 C1 1.338(3) . ?
N1 C5 1.353(3) . ?
N4 C52 1.134(4) . ?
C29 C30 1.399(3) . ?
C29 C34 1.400(3) . ?
C12 C17 1.385(4) . ?
C12 C13 1.386(4) . ?
C5 C4 1.392(3) . ?
C21 C22 1.387(3) . ?
C21 C20 1.391(4) . ?
C52 C53 1.465(4) . ?
C34 C33 1.396(3) . ?
C46 C47 1.394(4) . ?
C46 C51 1.397(3) . ?
C40 C41 1.387(4) . ?
C40 C45 1.404(4) . ?
C11 C10 1.392(4) . ?
C11 C6 1.394(4) . ?
C23 C24 1.390(4) . ?
C23 C28 1.397(4) . ?
C31 C32 1.384(4) . ?
C31 C30 1.396(3) . ?
C8 C7 1.387(4) . ?
C8 C9 1.389(4) . ?
C39 C38 1.389(3) . ?
C7 C6 1.398(4) . ?
C4 C3 1.387(4) . ?
C1 C2 1.386(4) . ?
C38 C37 1.393(4) . ?
C18 C19 1.390(4) . ?
C3 C2 1.385(4) . ?
C33 C32 1.388(4) . ?
C48 C47 1.382(4) . ?
C48 C49 1.382(4) . ?
C20 C19 1.379(4) . ?
C37 C36 1.377(4) . ?
C35 C36 1.390(4) . ?
C41 C42 1.401(4) . ?
C28 C27 1.393(4) . ?
C51 C50 1.389(4) . ?
C24 C25 1.397(4) . ?
C13 C14 1.396(4) . ?
C45 C44 1.392(4) . ?
C27 C26 1.380(5) . ?
C42 C43 1.379(5) . ?
C15 C14 1.378(4) . ?
C15 C16 1.380(4) . ?
C17 C16 1.388(4) . ?
C9 C10 1.392(4) . ?
C44 C43 1.376(5) . ?
C25 C26 1.376(5) . ?
C49 C50 1.386(4) . ?
F1 B1 1.405(3) . ?
F2 B1 1.395(4) . ?
F4 B1 1.383(4) . ?
F3 B1 1.366(4) . ?
F6 B2 1.382(4) . ?
F7 B2 1.388(4) . ?
F5 B2 1.370(4) . ?
F8 B2 1.393(4) . ?
O54 C54 1.420(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 P3 100.76(6) . . ?
N4 Cu1 P2 99.99(6) . . ?
P3 Cu1 P2 116.64(2) . . ?
N4 Cu1 P1 111.94(7) . . ?
P3 Cu1 P1 108.84(2) . . ?
P2 Cu1 P1 117.07(2) . . ?
N4 Cu1 Cu2 173.01(6) . . ?
P3 Cu1 Cu2 78.731(18) . . ?
P2 Cu1 Cu2 74.298(18) . . ?
P1 Cu1 Cu2 74.612(18) . . ?
N2 Cu2 N3 131.84(8) . . ?
N2 Cu2 N1 121.63(8) . . ?
N3 Cu2 N1 104.02(8) . . ?
N2 Cu2 Cu1 94.82(6) . . ?
N3 Cu2 Cu1 95.38(6) . . ?
N1 Cu2 Cu1 95.41(6) . . ?
C40 P3 C46 102.06(11) . . ?
C40 P3 C39 104.22(12) . . ?
C46 P3 C39 104.13(11) . . ?
C40 P3 Cu1 111.67(8) . . ?
C46 P3 Cu1 117.46(8) . . ?
C39 P3 Cu1 115.64(8) . . ?
C29 P2 C23 104.37(11) . . ?
C29 P2 C22 104.65(10) . . ?
C23 P2 C22 102.90(11) . . ?
C29 P2 Cu1 116.01(8) . . ?
C23 P2 Cu1 114.21(8) . . ?
C22 P2 Cu1 113.32(8) . . ?
C6 P1 C12 102.18(11) . . ?
C6 P1 C5 104.87(11) . . ?
C12 P1 C5 101.43(11) . . ?
C6 P1 Cu1 117.45(9) . . ?
C12 P1 Cu1 115.24(8) . . ?
C5 P1 Cu1 113.72(8) . . ?
C18 N2 C22 118.0(2) . . ?
C18 N2 Cu2 120.61(17) . . ?
C22 N2 Cu2 121.42(16) . . ?
C35 N3 C39 117.9(2) . . ?
C35 N3 Cu2 118.32(17) . . ?
C39 N3 Cu2 123.74(17) . . ?
C1 N1 C5 118.1(2) . . ?
C1 N1 Cu2 120.87(17) . . ?
C5 N1 Cu2 120.97(16) . . ?
C52 N4 Cu1 164.0(2) . . ?
C30 C29 C34 119.0(2) . . ?
C30 C29 P2 118.30(18) . . ?
C34 C29 P2 122.73(18) . . ?
C17 C12 C13 118.9(2) . . ?
C17 C12 P1 116.6(2) . . ?
C13 C12 P1 124.50(19) . . ?
N1 C5 C4 121.9(2) . . ?
N1 C5 P1 112.93(17) . . ?
C4 C5 P1 125.11(19) . . ?
C22 C21 C20 118.9(2) . . ?
N4 C52 C53 177.5(3) . . ?
C33 C34 C29 120.0(2) . . ?
C47 C46 C51 118.7(2) . . ?
C47 C46 P3 118.48(18) . . ?
C51 C46 P3 122.8(2) . . ?
C41 C40 C45 119.8(2) . . ?
C41 C40 P3 124.4(2) . . ?
C45 C40 P3 115.7(2) . . ?
C10 C11 C6 120.0(3) . . ?
C24 C23 C28 119.2(2) . . ?
C24 C23 P2 122.6(2) . . ?
C28 C23 P2 117.86(19) . . ?
C32 C31 C30 119.9(2) . . ?
N2 C22 C21 122.4(2) . . ?
N2 C22 P2 113.21(16) . . ?
C21 C22 P2 124.33(19) . . ?
C7 C8 C9 119.9(3) . . ?
N3 C39 C38 121.8(2) . . ?
N3 C39 P3 114.99(17) . . ?
C38 C39 P3 123.16(19) . . ?
C8 C7 C6 120.2(2) . . ?
C3 C4 C5 119.0(2) . . ?
N1 C1 C2 123.5(2) . . ?
C11 C6 C7 119.7(2) . . ?
C11 C6 P1 121.45(19) . . ?
C7 C6 P1 118.70(19) . . ?
C39 C38 C37 119.3(2) . . ?
C31 C30 C29 120.6(2) . . ?
N2 C18 C19 122.5(2) . . ?
C2 C3 C4 119.3(2) . . ?
C32 C33 C34 120.4(2) . . ?
C31 C32 C33 120.0(2) . . ?
C47 C48 C49 119.5(3) . . ?
C19 C20 C21 118.9(2) . . ?
C36 C37 C38 118.9(2) . . ?
N3 C35 C36 123.0(2) . . ?
C40 C41 C42 119.2(3) . . ?
C27 C28 C23 120.3(3) . . ?
C20 C19 C18 119.3(2) . . ?
C48 C47 C46 121.3(2) . . ?
C50 C51 C46 120.0(3) . . ?
C23 C24 C25 119.7(3) . . ?
C12 C13 C14 120.0(3) . . ?
C3 C2 C1 118.2(2) . . ?
C44 C45 C40 120.1(3) . . ?
C26 C27 C28 120.1(3) . . ?
C43 C42 C41 120.6(3) . . ?
C14 C15 C16 119.4(3) . . ?
C12 C17 C16 120.8(3) . . ?
C8 C9 C10 120.3(2) . . ?
C37 C36 C35 119.0(2) . . ?
C11 C10 C9 119.9(3) . . ?
C43 C44 C45 119.8(3) . . ?
C15 C16 C17 120.2(3) . . ?
C15 C14 C13 120.6(3) . . ?
C26 C25 C24 120.8(3) . . ?
C44 C43 C42 120.5(3) . . ?
C25 C26 C27 119.9(3) . . ?
C48 C49 C50 120.3(3) . . ?
C49 C50 C51 120.2(3) . . ?
F3 B1 F4 110.5(3) . . ?
F3 B1 F2 110.0(3) . . ?
F4 B1 F2 110.2(3) . . ?
F3 B1 F1 109.2(3) . . ?
F4 B1 F1 109.2(3) . . ?
F2 B1 F1 107.5(2) . . ?
F5 B2 F6 110.1(3) . . ?
F5 B2 F7 109.4(3) . . ?
F6 B2 F7 110.3(2) . . ?
F5 B2 F8 108.2(3) . . ?
F6 B2 F8 110.9(3) . . ?
F7 B2 F8 107.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.935
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.100