# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
#TrackingRef '- 20120323_adachi4-CCDC.cif'

_audit_creation_method           'APEX2 v2010.1-2'

_publ_contact_author_name        'Atsushi Wada'
_publ_contact_author_address     
;
Center for Organic Photonics and Electronics Research (OPERA),
Kyushu University,
744 Motooka, Nishi, Fukuoka 819-0395, Japan
;
_publ_contact_author_email       wada@cstf.kyushu-u.ac.jp
_publ_contact_author_fax         +81-92-802-6921
_publ_contact_author_phone       +81-92-802-6920

_publ_section_title              
;
;
_publ_section_abstract           
;
;
_publ_section_references         
;
;
_publ_section_comment            
;
;
_publ_author_name                'Chihaya Adachi'

data_I
_database_code_depnum_ccdc_archive 'CCDC 848227'
#TrackingRef '- 20120323_adachi4-CCDC.cif'

_audit_creation_method           'APEX2 v2010.1-2'

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48.50 H37.50 B Cl7.50 Cu F4 N5 O P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1184.50

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8817(4)
_cell_length_b                   13.9178(5)
_cell_length_c                   16.2162(6)
_cell_angle_alpha                75.276(2)
_cell_angle_beta                 75.775(2)
_cell_angle_gamma                70.909(2)
_cell_volume                     2614.81(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    268

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1198

_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker AXS (2008)'
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.81

_exptl_special_details           
;
;

_diffrn_ambient_temperature      268

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  Graphite
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            24876
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_full        25.14
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_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.
;

_reflns_number_total             9080
_reflns_number_gt                6371
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0815
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1987
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      1.035
_refine_ls_number_reflns         9080
_refine_ls_number_parameters     714
_refine_ls_number_restraints     327
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.783
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C49 -0.0234(16) 0.4824(16) 0.0314(13) 0.141(10) Uani d PDU 0.5 A -1
H H49 -0.07 0.4366 0.0627 0.169 Uiso calc PR 0.5 A -1
Cl Cl7 0.0009(8) 0.5386(9) 0.1063(5) 0.166(4) Uani d PDU 0.5 A -1
Cl Cl8 0.0926(14) 0.4120(13) -0.0192(13) 0.264(9) Uani d PDU 0.5 A -1
Cl Cl9 -0.0999(12) 0.5816(13) -0.0342(9) 0.198(7) Uani d PDU 0.5 A -1
C C48 0.742(2) 0.0761(19) 0.8033(14) 0.151(11) Uani d PDU 0.479(8) B -2
H H48 0.7988 0.0298 0.8368 0.181 Uiso calc PR 0.479(8) B -2
Cl Cl4 0.8030(13) 0.1438(10) 0.7101(8) 0.198(7) Uani d PDU 0.479(8) B -2
Cl Cl5 0.6497(14) 0.1665(13) 0.8625(10) 0.300(9) Uani d PDU 0.479(8) B -2
Cl Cl6 0.6670(10) 0.0077(6) 0.7835(6) 0.149(4) Uani d PDU 0.479(8) B -2
C C48A 0.7221(7) 0.1075(6) 0.7967(5) 0.211(15) Uani d PDU 0.521(8) B -3
H H48A 0.7036 0.1561 0.8361 0.253 Uiso calc PR 0.521(8) B -3
Cl Cl6A 0.5959(7) 0.0788(6) 0.8383(5) 0.213(7) Uani d PRDU 0.521(8) B -3
Cl Cl5A 0.8188(7) 0.0283(6) 0.8494(5) 0.302(8) Uani d PRDU 0.521(8) B -3
Cl Cl4A 0.7295(7) 0.1938(6) 0.7188(5) 0.193(6) Uani d PRDU 0.521(8) B -3
C C47 0.824(2) 0.873(2) 0.071(3) 0.127(14) Uani d PDU 0.41(3) C -4
H H47 0.8635 0.8383 0.022 0.152 Uiso calc PR 0.41(3) C -4
Cl Cl1 0.696(2) 0.944(3) 0.050(3) 0.225(12) Uani d PDU 0.41(3) C -4
Cl Cl2 0.8953(12) 0.9515(8) 0.0759(10) 0.098(5) Uani d PDU 0.41(3) C -4
Cl Cl3 0.823(3) 0.779(3) 0.162(3) 0.264(15) Uani d PDU 0.41(3) C -4
C C47A 0.838(2) 0.843(2) 0.097(2) 0.24(3) Uani d PD 0.59(3) C -5
H H47A 0.8877 0.7972 0.0577 0.284 Uiso calc PR 0.59(3) C -5
Cl Cl2A 0.8701(19) 0.9554(15) 0.0765(15) 0.257(11) Uani d PD 0.59(3) C -5
Cl Cl3A 0.8503(15) 0.788(2) 0.2020(16) 0.274(13) Uani d PD 0.59(3) C -5
Cl Cl1A 0.7005(16) 0.862(2) 0.0932(10) 0.206(9) Uani d PD 0.59(3) C -5
B B1 0.9866(13) 0.2000(13) 0.2033(12) 0.100(4) Uani d . 1.0 . .
C C1 0.7231(5) 0.4387(5) 0.8674(4) 0.0431(16) Uani d . 1.0 . .
C C2 0.7927(7) 0.3535(6) 0.8352(6) 0.068(2) Uani d . 1.0 . .
H H2 0.8014 0.3526 0.7767 0.081 Uiso calc R 1.0 . .
C C3 0.8502(8) 0.2690(7) 0.8882(7) 0.087(3) Uani d . 1.0 . .
H H3 0.8948 0.2105 0.8658 0.104 Uiso calc R 1.0 . .
C C4 0.8417(8) 0.2710(8) 0.9735(6) 0.079(3) Uani d . 1.0 . .
H H4 0.8818 0.2144 1.0087 0.094 Uiso calc R 1.0 . .
C C5 0.7755(7) 0.3546(7) 1.0065(5) 0.065(2) Uani d . 1.0 . .
H H5 0.7704 0.3555 1.0645 0.078 Uiso calc R 1.0 . .
C C6 0.7149(6) 0.4391(6) 0.9547(5) 0.0531(19) Uani d . 1.0 . .
H H6 0.6686 0.4962 0.9782 0.064 Uiso calc R 1.0 . .
C C7 0.6042(5) 0.6538(5) 0.8536(4) 0.0393(15) Uani d . 1.0 . .
C C8 0.4966(6) 0.6911(6) 0.8975(4) 0.0482(17) Uani d . 1.0 . .
H H8 0.4417 0.6606 0.8989 0.058 Uiso calc R 1.0 . .
C C9 0.4712(7) 0.7729(6) 0.9388(5) 0.061(2) Uani d . 1.0 . .
H H9 0.3987 0.7983 0.9671 0.074 Uiso calc R 1.0 . .
C C10 0.5517(8) 0.8174(7) 0.9387(6) 0.069(2) Uani d . 1.0 . .
H H10 0.5338 0.8728 0.9666 0.083 Uiso calc R 1.0 . .
C C11 0.6596(8) 0.7795(7) 0.8968(6) 0.069(2) Uani d . 1.0 . .
H H11 0.715 0.8084 0.8975 0.083 Uiso calc R 1.0 . .
C C12 0.6844(6) 0.6996(6) 0.8546(5) 0.0521(18) Uani d . 1.0 . .
H H12 0.7569 0.6752 0.8257 0.063 Uiso calc R 1.0 . .
C C13 0.5198(5) 0.8062(5) 0.6560(4) 0.0359(14) Uani d . 1.0 . .
C C14 0.4445(5) 0.7484(5) 0.6923(4) 0.0377(15) Uani d . 1.0 . .
C C15 0.3410(5) 0.7892(6) 0.7398(5) 0.0493(18) Uani d . 1.0 . .
H H15 0.2904 0.7503 0.7616 0.059 Uiso calc R 1.0 . .
C C16 0.3142(6) 0.8885(6) 0.7544(5) 0.061(2) Uani d . 1.0 . .
H H16 0.2452 0.9164 0.7868 0.073 Uiso calc R 1.0 . .
C C17 0.3877(6) 0.9462(6) 0.7216(5) 0.058(2) Uani d . 1.0 . .
H H17 0.3694 1.0127 0.7326 0.07 Uiso calc R 1.0 . .
C C18 0.4901(6) 0.9057(5) 0.6718(5) 0.0464(17) Uani d . 1.0 . .
H H18 0.5393 0.9459 0.6488 0.056 Uiso calc R 1.0 . .
C C19 0.5174(5) 0.5158(5) 0.8010(4) 0.0369(15) Uani d . 1.0 . .
C C20 0.4877(6) 0.4346(5) 0.8626(4) 0.0463(17) Uani d . 1.0 . .
H H20 0.534 0.3959 0.9025 0.056 Uiso calc R 1.0 . .
C C21 0.3908(6) 0.4106(6) 0.8655(5) 0.0533(19) Uani d . 1.0 . .
H H21 0.3716 0.3568 0.9077 0.064 Uiso calc R 1.0 . .
C C22 0.3224(6) 0.4664(6) 0.8058(5) 0.0528(19) Uani d . 1.0 . .
H H22 0.2571 0.4502 0.8079 0.063 Uiso calc R 1.0 . .
C C23 0.3505(5) 0.5459(6) 0.7433(5) 0.0461(17) Uani d . 1.0 . .
H H23 0.3049 0.5829 0.7026 0.055 Uiso calc R 1.0 . .
C C24 0.4464(5) 0.5705(5) 0.7411(4) 0.0367(15) Uani d . 1.0 . .
C C25 0.6056(5) 0.7499(5) 0.4913(4) 0.0371(15) Uani d . 1.0 . .
C C26 0.5105(6) 0.8231(6) 0.4645(5) 0.0488(17) Uani d . 1.0 . .
H H26 0.4659 0.8711 0.4987 0.059 Uiso calc R 1.0 . .
C C27 0.4828(7) 0.8244(6) 0.3875(5) 0.060(2) Uani d . 1.0 . .
H H27 0.419 0.873 0.3701 0.072 Uiso calc R 1.0 . .
C C28 0.5486(7) 0.7542(7) 0.3360(5) 0.068(2) Uani d . 1.0 . .
H H28 0.5298 0.7557 0.2837 0.081 Uiso calc R 1.0 . .
C C29 0.6420(7) 0.6822(7) 0.3621(5) 0.060(2) Uani d . 1.0 . .
H H29 0.6864 0.6347 0.3274 0.072 Uiso calc R 1.0 . .
C C30 0.6705(5) 0.6794(5) 0.4390(4) 0.0436(16) Uani d . 1.0 . .
H H30 0.7339 0.6299 0.4561 0.052 Uiso calc R 1.0 . .
C C31 0.7261(5) 0.8453(5) 0.5580(5) 0.0414(16) Uani d . 1.0 . .
C C32 0.7804(6) 0.8562(6) 0.6178(5) 0.0532(19) Uani d . 1.0 . .
H H32 0.7754 0.8156 0.6731 0.064 Uiso calc R 1.0 . .
C C33 0.8410(7) 0.9259(6) 0.5962(7) 0.070(2) Uani d . 1.0 . .
H H33 0.8762 0.933 0.6371 0.084 Uiso calc R 1.0 . .
C C34 0.8505(7) 0.9854(6) 0.5151(8) 0.077(3) Uani d . 1.0 . .
H H34 0.892 1.0327 0.5007 0.092 Uiso calc R 1.0 . .
C C35 0.7985(7) 0.9751(7) 0.4552(7) 0.078(3) Uani d . 1.0 . .
H H35 0.8052 1.0151 0.3997 0.093 Uiso calc R 1.0 . .
C C36 0.7359(6) 0.9054(6) 0.4764(5) 0.056(2) Uani d . 1.0 . .
H H36 0.7004 0.8991 0.4353 0.067 Uiso calc R 1.0 . .
C C37 0.9812(5) 0.4938(5) 0.6440(5) 0.0440(17) Uani d . 1.0 . .
C C38 0.9411(5) 0.4336(5) 0.6030(4) 0.0393(15) Uani d . 1.0 . .
C C39 1.0141(6) 0.3484(6) 0.5688(5) 0.057(2) Uani d . 1.0 . .
H H39 1.089 0.3278 0.5735 0.069 Uiso calc R 1.0 . .
C C40 0.9761(6) 0.2958(6) 0.5288(6) 0.062(2) Uani d . 1.0 . .
H H40 1.0247 0.2394 0.5053 0.074 Uiso calc R 1.0 . .
C C41 0.8621(6) 0.3273(5) 0.5232(5) 0.0486(18) Uani d . 1.0 . .
C C42 0.8160(8) 0.2784(6) 0.4813(5) 0.062(2) Uani d . 1.0 . .
H H42 0.8625 0.2247 0.4536 0.074 Uiso calc R 1.0 . .
C C43 0.7055(8) 0.3080(6) 0.4806(6) 0.067(2) Uani d . 1.0 . .
H H43 0.6761 0.2747 0.4527 0.08 Uiso calc R 1.0 . .
C C44 0.6350(7) 0.3890(6) 0.5220(6) 0.061(2) Uani d . 1.0 . .
H H44 0.5587 0.4081 0.5223 0.073 Uiso calc R 1.0 . .
C C45 0.6760(6) 0.4403(5) 0.5617(5) 0.0470(17) Uani d . 1.0 . .
H H45 0.6279 0.4942 0.5884 0.056 Uiso calc R 1.0 . .
C C46 0.7910(5) 0.4117(5) 0.5624(4) 0.0383(15) Uani d . 1.0 . .
Cu Cu1 0.73979(6) 0.59046(6) 0.65971(5) 0.0379(2) Uani d . 1.0 . .
F F1 0.9567(11) 0.1335(10) 0.2697(9) 0.262(8) Uani d . 1.0 . .
F F2 0.9017(6) 0.2853(9) 0.1853(6) 0.182(4) Uani d . 1.0 . .
F F3 1.0692(4) 0.2287(4) 0.2210(4) 0.0828(15) Uani d . 1.0 . .
F F4 1.0202(13) 0.1673(11) 0.1310(10) 0.282(8) Uani d . 1.0 . .
N N1 0.8323(4) 0.4657(4) 0.6007(3) 0.0365(12) Uani d . 1.0 . .
N N2 0.9135(4) 0.5767(4) 0.6747(4) 0.0430(13) Uani d . 1.0 . .
N N3 0.9851(5) 0.6061(5) 0.7029(4) 0.0550(16) Uani d . 1.0 . .
H H3A 0.9653 0.6587 0.7276 0.066 Uiso calc R 1.0 . .
N N4 1.0883(5) 0.5475(6) 0.6895(5) 0.072(2) Uani d . 1.0 . .
N N5 1.0875(5) 0.4754(6) 0.6510(5) 0.0661(19) Uani d . 1.0 . .
O O1 0.4772(3) 0.6480(3) 0.6750(3) 0.0375(10) Uani d . 1.0 . .
P P1 0.64643(13) 0.54808(13) 0.79537(11) 0.0352(4) Uani d . 1.0 . .
P P2 0.65083(13) 0.74627(12) 0.59014(11) 0.0337(4) Uani d . 1.0 . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C49 0.086(16) 0.16(2) 0.17(2) -0.059(15) -0.019(15) 0.013(18)
Cl7 0.155(7) 0.251(11) 0.118(6) -0.128(8) -0.027(6) 0.015(7)
Cl8 0.210(15) 0.218(14) 0.293(18) -0.056(12) 0.105(13) -0.074(15)
Cl9 0.161(10) 0.251(14) 0.183(11) -0.083(10) -0.116(10) 0.073(10)
C48 0.158(19) 0.19(2) 0.115(17) -0.050(18) -0.071(15) -0.006(16)
Cl4 0.300(16) 0.140(8) 0.141(8) -0.097(10) 0.055(9) -0.048(7)
Cl5 0.345(17) 0.378(18) 0.273(14) -0.209(14) 0.098(12) -0.237(14)
Cl6 0.216(10) 0.102(6) 0.120(6) -0.052(6) -0.027(6) -0.002(5)
C48A 0.21(2) 0.24(2) 0.18(2) -0.078(19) -0.022(19) -0.015(19)
Cl6A 0.186(10) 0.224(13) 0.195(11) -0.081(9) -0.049(8) 0.065(10)
Cl5A 0.264(13) 0.197(11) 0.47(2) -0.043(10) -0.242(14) 0.038(12)
Cl4A 0.268(13) 0.265(14) 0.120(8) -0.197(12) -0.090(8) 0.052(8)
C47 0.15(2) 0.11(2) 0.16(2) -0.037(17) -0.028(19) -0.082(18)
Cl1 0.164(14) 0.23(2) 0.30(2) 0.016(13) -0.093(15) -0.131(17)
Cl2 0.074(6) 0.065(6) 0.135(9) 0.003(4) -0.013(5) -0.018(6)
Cl3 0.27(2) 0.24(2) 0.30(3) -0.165(19) 0.002(18) -0.026(18)
C47A 0.14(3) 0.12(3) 0.37(7) -0.07(2) 0.14(4) -0.04(3)
Cl2A 0.192(15) 0.249(18) 0.35(2) -0.092(12) 0.085(14) -0.181(18)
Cl3A 0.146(11) 0.33(2) 0.237(18) -0.051(11) 0.041(11) 0.042(15)
Cl1A 0.183(12) 0.31(2) 0.192(11) -0.141(14) -0.008(8) -0.084(13)
B1 0.092(10) 0.103(11) 0.130(13) -0.029(9) -0.053(9) -0.028(10)
C1 0.031(3) 0.054(4) 0.039(4) -0.011(3) -0.011(3) 0.003(3)
C2 0.069(5) 0.055(5) 0.058(5) 0.009(4) -0.018(4) -0.004(4)
C3 0.082(7) 0.066(6) 0.085(7) 0.012(5) -0.020(6) -0.008(5)
C4 0.062(6) 0.075(6) 0.075(7) -0.005(5) -0.022(5) 0.019(5)
C5 0.050(5) 0.085(6) 0.052(5) -0.022(5) -0.022(4) 0.016(5)
C6 0.044(4) 0.067(5) 0.045(4) -0.017(4) -0.011(3) -0.001(4)
C7 0.035(3) 0.046(4) 0.036(4) -0.014(3) -0.008(3) 0.000(3)
C8 0.040(4) 0.055(5) 0.049(4) -0.014(3) -0.008(3) -0.010(4)
C9 0.050(5) 0.064(5) 0.062(5) -0.001(4) -0.006(4) -0.022(4)
C10 0.081(6) 0.059(5) 0.073(6) -0.016(5) -0.015(5) -0.026(5)
C11 0.069(6) 0.078(6) 0.077(6) -0.036(5) -0.014(5) -0.023(5)
C12 0.045(4) 0.056(5) 0.056(5) -0.017(4) -0.009(3) -0.008(4)
C13 0.030(3) 0.037(4) 0.036(3) -0.005(3) -0.009(3) 0.000(3)
C14 0.033(3) 0.042(4) 0.033(3) -0.003(3) -0.010(3) -0.005(3)
C15 0.030(3) 0.055(5) 0.051(4) -0.006(3) -0.003(3) -0.001(4)
C16 0.042(4) 0.063(5) 0.056(5) 0.006(4) 0.001(4) -0.009(4)
C17 0.054(5) 0.042(4) 0.067(5) 0.004(4) -0.008(4) -0.016(4)
C18 0.044(4) 0.035(4) 0.055(4) -0.005(3) -0.010(3) -0.005(3)
C19 0.034(3) 0.039(4) 0.036(3) -0.014(3) 0.001(3) -0.007(3)
C20 0.041(4) 0.052(4) 0.045(4) -0.015(3) -0.009(3) -0.005(3)
C21 0.059(5) 0.056(5) 0.049(4) -0.031(4) -0.004(4) -0.003(4)
C22 0.045(4) 0.067(5) 0.058(5) -0.031(4) -0.007(4) -0.015(4)
C23 0.035(4) 0.062(5) 0.047(4) -0.018(3) -0.014(3) -0.009(4)
C24 0.029(3) 0.042(4) 0.037(4) -0.008(3) -0.005(3) -0.007(3)
C25 0.029(3) 0.036(4) 0.044(4) -0.010(3) -0.009(3) -0.001(3)
C26 0.044(4) 0.053(4) 0.049(4) -0.011(3) -0.014(3) -0.006(3)
C27 0.055(5) 0.058(5) 0.067(5) -0.013(4) -0.032(4) 0.003(4)
C28 0.076(6) 0.086(6) 0.052(5) -0.029(5) -0.027(4) -0.009(5)
C29 0.055(5) 0.075(6) 0.053(5) -0.019(4) -0.008(4) -0.020(4)
C30 0.036(4) 0.047(4) 0.046(4) -0.009(3) -0.007(3) -0.008(3)
C31 0.028(3) 0.038(4) 0.057(4) -0.008(3) -0.008(3) -0.006(3)
C32 0.048(4) 0.047(4) 0.071(5) -0.015(4) -0.021(4) -0.010(4)
C33 0.061(5) 0.051(5) 0.109(8) -0.017(4) -0.033(5) -0.017(5)
C34 0.055(5) 0.040(5) 0.142(9) -0.025(4) -0.035(6) 0.004(5)
C35 0.063(6) 0.061(6) 0.102(7) -0.032(5) -0.025(5) 0.027(5)
C36 0.048(4) 0.051(5) 0.066(5) -0.023(4) -0.019(4) 0.012(4)
C37 0.024(3) 0.044(4) 0.053(4) 0.000(3) -0.009(3) -0.001(3)
C38 0.027(3) 0.035(4) 0.048(4) -0.005(3) -0.004(3) -0.002(3)
C39 0.029(4) 0.047(4) 0.085(6) 0.001(3) -0.004(4) -0.015(4)
C40 0.049(5) 0.050(5) 0.083(6) -0.011(4) 0.009(4) -0.029(4)
C41 0.054(4) 0.037(4) 0.051(4) -0.018(3) 0.001(3) -0.005(3)
C42 0.079(6) 0.042(4) 0.068(5) -0.026(4) -0.004(5) -0.014(4)
C43 0.089(7) 0.059(5) 0.070(6) -0.038(5) -0.023(5) -0.010(4)
C44 0.058(5) 0.055(5) 0.079(6) -0.029(4) -0.026(4) 0.003(4)
C45 0.041(4) 0.041(4) 0.059(5) -0.014(3) -0.013(3) -0.004(3)
C46 0.042(4) 0.030(3) 0.041(4) -0.014(3) -0.007(3) 0.001(3)
Cu1 0.0284(4) 0.0383(5) 0.0396(5) -0.0031(3) -0.0050(3) -0.0039(3)
F1 0.268(13) 0.307(15) 0.274(14) -0.228(13) -0.161(11) 0.138(12)
F2 0.083(5) 0.249(11) 0.197(9) -0.046(6) -0.061(6) 0.021(8)
F3 0.060(3) 0.100(4) 0.101(4) -0.019(3) -0.024(3) -0.034(3)
F4 0.368(19) 0.276(15) 0.289(15) -0.037(13) -0.164(14) -0.174(13)
N1 0.033(3) 0.037(3) 0.035(3) -0.010(2) -0.004(2) 0.001(2)
N2 0.025(3) 0.051(3) 0.056(4) -0.011(3) -0.013(2) -0.008(3)
N3 0.043(4) 0.063(4) 0.062(4) -0.014(3) -0.012(3) -0.018(3)
N4 0.040(4) 0.096(6) 0.085(5) -0.015(4) -0.016(4) -0.028(5)
N5 0.032(3) 0.078(5) 0.092(5) -0.004(3) -0.020(3) -0.030(4)
O1 0.026(2) 0.045(3) 0.038(2) -0.0100(19) -0.0039(18) -0.002(2)
P1 0.0274(8) 0.0420(10) 0.0333(9) -0.0095(7) -0.0063(7) -0.0011(7)
P2 0.0263(8) 0.0306(9) 0.0404(9) -0.0057(7) -0.0073(7) -0.0018(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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 F1 . 1.299(18) ?
B1 F2 . 1.349(16) ?
B1 F3 . 1.364(13) ?
B1 F4 . 1.289(18) ?
C10 C11 . 1.381(12) ?
C10 H10 . 0.93 ?
C11 C12 . 1.363(11) ?
C11 H11 . 0.93 ?
C12 H12 . 0.93 ?
C13 C14 . 1.388(9) ?
C13 C18 . 1.384(9) ?
C13 P2 . 1.825(6) ?
C14 C15 . 1.384(9) ?
C14 O1 . 1.401(7) ?
C15 C16 . 1.377(10) ?
C15 H15 . 0.93 ?
C16 C17 . 1.364(11) ?
C16 H16 . 0.93 ?
C17 C18 . 1.390(10) ?
C17 H17 . 0.93 ?
C18 H18 . 0.93 ?
C19 C20 . 1.394(9) ?
C19 C24 . 1.401(9) ?
C19 P1 . 1.835(6) ?
C1 C2 . 1.368(10) ?
C1 C6 . 1.396(9) ?
C1 P1 . 1.827(7) ?
C20 C21 . 1.382(10) ?
C20 H20 . 0.93 ?
C21 C22 . 1.380(10) ?
C21 H21 . 0.93 ?
C22 C23 . 1.377(10) ?
C22 H22 . 0.93 ?
C23 C24 . 1.375(9) ?
C23 H23 . 0.93 ?
C24 O1 . 1.398(7) ?
C25 C26 . 1.395(9) ?
C25 C30 . 1.385(9) ?
C25 P2 . 1.819(7) ?
C26 C27 . 1.376(10) ?
C26 H26 . 0.93 ?
C27 C28 . 1.376(11) ?
C27 H27 . 0.93 ?
C28 C29 . 1.371(11) ?
C28 H28 . 0.93 ?
C29 C30 . 1.372(10) ?
C29 H29 . 0.93 ?
C2 C3 . 1.377(11) ?
C2 H2 . 0.93 ?
C30 H30 . 0.93 ?
C31 C32 . 1.390(10) ?
C31 C36 . 1.376(10) ?
C31 P2 . 1.837(7) ?
C32 C33 . 1.365(11) ?
C32 H32 . 0.93 ?
C33 C34 . 1.366(13) ?
C33 H33 . 0.93 ?
C34 C35 . 1.367(13) ?
C34 H34 . 0.93 ?
C35 C36 . 1.384(11) ?
C35 H35 . 0.93 ?
C36 H36 . 0.93 ?
C37 C38 . 1.465(10) ?
C37 N2 . 1.327(8) ?
C37 N5 . 1.337(8) ?
C38 C39 . 1.395(9) ?
C38 N1 . 1.331(8) ?
C39 C40 . 1.352(11) ?
C39 H39 . 0.93 ?
C3 C4 . 1.367(13) ?
C3 H3 . 0.93 ?
C40 C41 . 1.408(10) ?
C40 H40 . 0.93 ?
C41 C42 . 1.406(10) ?
C41 C46 . 1.418(9) ?
C42 C43 . 1.348(12) ?
C42 H42 . 0.93 ?
C43 C44 . 1.401(11) ?
C43 H43 . 0.93 ?
C44 C45 . 1.360(10) ?
C44 H44 . 0.93 ?
C45 C46 . 1.404(9) ?
C45 H45 . 0.93 ?
C46 N1 . 1.378(8) ?
C47A Cl1A . 1.717(19) ?
C47A Cl2A . 1.68(2) ?
C47A Cl3A . 1.70(2) ?
C47A H47A . 0.98 ?
C47 Cl1 . 1.69(2) ?
C47 Cl2 . 1.66(2) ?
C47 Cl3 . 1.70(2) ?
C47 H47 . 0.98 ?
C48A Cl4A . 1.5147 ?
C48A Cl5A . 1.6251 ?
C48A Cl6A . 1.733 ?
C48A H48A . 0.98 ?
C48 Cl4 . 1.724(19) ?
C48 Cl5 . 1.73(2) ?
C48 Cl6 . 1.685(19) ?
C48 H48 . 0.98 ?
C49 Cl7 . 1.737(19) ?
C49 Cl8 . 1.647(18) ?
C49 Cl9 . 1.699(19) ?
C49 H49 . 0.98 ?
C4 C5 . 1.346(12) ?
C4 H4 . 0.93 ?
C5 C6 . 1.385(10) ?
C5 H5 . 0.93 ?
C6 H6 . 0.93 ?
C7 C12 . 1.384(9) ?
C7 C8 . 1.388(9) ?
C7 P1 . 1.812(7) ?
C8 C9 . 1.374(10) ?
C8 H8 . 0.93 ?
C9 C10 . 1.370(11) ?
C9 H9 . 0.93 ?
Cu1 N1 . 2.069(5) ?
Cu1 N2 . 2.251(5) ?
Cu1 P1 . 2.2668(18) ?
Cu1 P2 . 2.2482(17) ?
N2 N3 . 1.332(8) ?
N3 H3A . 0.86 ?
N3 N4 . 1.311(8) ?
N4 N5 . 1.313(9) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl8 C49 Cl9 . . 114.9(13) ?
Cl8 C49 Cl7 . . 112.5(13) ?
Cl9 C49 Cl7 . . 105.6(12) ?
Cl8 C49 H49 . . 107.9 ?
Cl9 C49 H49 . . 107.9 ?
Cl7 C49 H49 . . 107.9 ?
Cl6 C48 Cl5 . . 107.2(14) ?
Cl6 C48 Cl4 . . 112.9(13) ?
Cl5 C48 Cl4 . . 107.0(14) ?
Cl6 C48 H48 . . 109.9 ?
Cl5 C48 H48 . . 109.9 ?
Cl4 C48 H48 . . 109.9 ?
Cl4A C48A Cl5A . . 130.0 ?
Cl4A C48A Cl6A . . 119.3 ?
Cl5A C48A Cl6A . . 110.7 ?
Cl4A C48A H48A . . 90.8 ?
Cl5A C48A H48A . . 90.8 ?
Cl6A C48A H48A . . 90.8 ?
Cl2 C47 Cl3 . . 111.0(19) ?
Cl2 C47 Cl1 . . 109.3(19) ?
Cl3 C47 Cl1 . . 114.(2) ?
Cl2 C47 H47 . . 107.4 ?
Cl3 C47 H47 . . 107.4 ?
Cl1 C47 H47 . . 107.4 ?
Cl2A C47A Cl3A . . 107.(2) ?
Cl2A C47A Cl1A . . 111.6(18) ?
Cl3A C47A Cl1A . . 104.9(15) ?
Cl2A C47A H47A . . 111.1 ?
Cl3A C47A H47A . . 111.1 ?
Cl1A C47A H47A . . 111.1 ?
F4 B1 F1 . . 114.9(15) ?
F4 B1 F2 . . 102.6(14) ?
F1 B1 F2 . . 112.8(15) ?
F4 B1 F3 . . 109.5(15) ?
F1 B1 F3 . . 107.9(12) ?
F2 B1 F3 . . 109.0(12) ?
C2 C1 C6 . . 118.1(7) ?
C2 C1 P1 . . 119.6(6) ?
C6 C1 P1 . . 122.3(6) ?
C1 C2 C3 . . 121.0(8) ?
C1 C2 H2 . . 119.5 ?
C3 C2 H2 . . 119.5 ?
C4 C3 C2 . . 120.1(9) ?
C4 C3 H3 . . 119.9 ?
C2 C3 H3 . . 119.9 ?
C5 C4 C3 . . 120.2(8) ?
C5 C4 H4 . . 119.9 ?
C3 C4 H4 . . 119.9 ?
C4 C5 C6 . . 120.4(8) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C5 C6 C1 . . 120.1(8) ?
C5 C6 H6 . . 119.9 ?
C1 C6 H6 . . 119.9 ?
C12 C7 C8 . . 118.3(7) ?
C12 C7 P1 . . 117.8(5) ?
C8 C7 P1 . . 123.9(5) ?
C9 C8 C7 . . 120.1(7) ?
C9 C8 H8 . . 119.9 ?
C7 C8 H8 . . 119.9 ?
C10 C9 C8 . . 120.6(7) ?
C10 C9 H9 . . 119.7 ?
C8 C9 H9 . . 119.7 ?
C9 C10 C11 . . 119.7(8) ?
C9 C10 H10 . . 120.1 ?
C11 C10 H10 . . 120.1 ?
C12 C11 C10 . . 119.7(8) ?
C12 C11 H11 . . 120.2 ?
C10 C11 H11 . . 120.2 ?
C11 C12 C7 . . 121.5(7) ?
C11 C12 H12 . . 119.2 ?
C7 C12 H12 . . 119.2 ?
C18 C13 C14 . . 117.7(6) ?
C18 C13 P2 . . 124.5(5) ?
C14 C13 P2 . . 117.8(5) ?
C15 C14 C13 . . 121.8(6) ?
C15 C14 O1 . . 122.0(6) ?
C13 C14 O1 . . 116.2(5) ?
C16 C15 C14 . . 119.0(7) ?
C16 C15 H15 . . 120.5 ?
C14 C15 H15 . . 120.5 ?
C17 C16 C15 . . 120.6(7) ?
C17 C16 H16 . . 119.7 ?
C15 C16 H16 . . 119.7 ?
C16 C17 C18 . . 120.0(7) ?
C16 C17 H17 . . 120.0 ?
C18 C17 H17 . . 120.0 ?
C13 C18 C17 . . 120.9(7) ?
C13 C18 H18 . . 119.5 ?
C17 C18 H18 . . 119.5 ?
C20 C19 C24 . . 117.4(6) ?
C20 C19 P1 . . 121.8(5) ?
C24 C19 P1 . . 120.7(5) ?
C21 C20 C19 . . 121.1(7) ?
C21 C20 H20 . . 119.4 ?
C19 C20 H20 . . 119.4 ?
C22 C21 C20 . . 119.9(7) ?
C22 C21 H21 . . 120.0 ?
C20 C21 H21 . . 120.0 ?
C23 C22 C21 . . 120.2(7) ?
C23 C22 H22 . . 119.9 ?
C21 C22 H22 . . 119.9 ?
C24 C23 C22 . . 119.7(7) ?
C24 C23 H23 . . 120.1 ?
C22 C23 H23 . . 120.1 ?
C23 C24 O1 . . 119.5(6) ?
C23 C24 C19 . . 121.5(6) ?
O1 C24 C19 . . 118.9(5) ?
C30 C25 C26 . . 118.7(6) ?
C30 C25 P2 . . 118.5(5) ?
C26 C25 P2 . . 122.7(5) ?
C27 C26 C25 . . 120.1(7) ?
C27 C26 H26 . . 120.0 ?
C25 C26 H26 . . 120.0 ?
C26 C27 C28 . . 120.5(7) ?
C26 C27 H27 . . 119.7 ?
C28 C27 H27 . . 119.7 ?
C29 C28 C27 . . 119.6(7) ?
C29 C28 H28 . . 120.2 ?
C27 C28 H28 . . 120.2 ?
C28 C29 C30 . . 120.7(8) ?
C28 C29 H29 . . 119.7 ?
C30 C29 H29 . . 119.7 ?
C29 C30 C25 . . 120.5(7) ?
C29 C30 H30 . . 119.8 ?
C25 C30 H30 . . 119.8 ?
C36 C31 C32 . . 118.6(7) ?
C36 C31 P2 . . 123.1(6) ?
C32 C31 P2 . . 118.2(5) ?
C33 C32 C31 . . 120.6(8) ?
C33 C32 H32 . . 119.7 ?
C31 C32 H32 . . 119.7 ?
C32 C33 C34 . . 120.6(8) ?
C32 C33 H33 . . 119.7 ?
C34 C33 H33 . . 119.7 ?
C33 C34 C35 . . 119.6(8) ?
C33 C34 H34 . . 120.2 ?
C35 C34 H34 . . 120.2 ?
C34 C35 C36 . . 120.5(9) ?
C34 C35 H35 . . 119.7 ?
C36 C35 H35 . . 119.7 ?
C31 C36 C35 . . 120.1(8) ?
C31 C36 H36 . . 120.0 ?
C35 C36 H36 . . 120.0 ?
N2 C37 N5 . . 113.2(6) ?
N2 C37 C38 . . 121.8(6) ?
N5 C37 C38 . . 124.9(6) ?
N1 C38 C39 . . 123.2(6) ?
N1 C38 C37 . . 115.8(5) ?
C39 C38 C37 . . 121.0(6) ?
C40 C39 C38 . . 120.2(7) ?
C40 C39 H39 . . 119.9 ?
C38 C39 H39 . . 119.9 ?
C39 C40 C41 . . 119.1(7) ?
C39 C40 H40 . . 120.4 ?
C41 C40 H40 . . 120.4 ?
C42 C41 C40 . . 122.9(7) ?
C42 C41 C46 . . 118.9(7) ?
C40 C41 C46 . . 118.2(7) ?
C43 C42 C41 . . 121.1(8) ?
C43 C42 H42 . . 119.4 ?
C41 C42 H42 . . 119.4 ?
C42 C43 C44 . . 119.7(8) ?
C42 C43 H43 . . 120.2 ?
C44 C43 H43 . . 120.2 ?
C45 C44 C43 . . 121.3(8) ?
C45 C44 H44 . . 119.3 ?
C43 C44 H44 . . 119.3 ?
C44 C45 C46 . . 120.0(7) ?
C44 C45 H45 . . 120.0 ?
C46 C45 H45 . . 120.0 ?
N1 C46 C45 . . 119.7(6) ?
N1 C46 C41 . . 121.4(6) ?
C45 C46 C41 . . 118.9(6) ?
N1 Cu1 P2 . . 124.67(15) ?
N1 Cu1 N2 . . 78.8(2) ?
P2 Cu1 N2 . . 114.46(15) ?
N1 Cu1 P1 . . 114.72(15) ?
P2 Cu1 P1 . . 112.12(7) ?
N2 Cu1 P1 . . 105.99(15) ?
C38 N1 C46 . . 117.8(5) ?
C38 N1 Cu1 . . 116.2(4) ?
C46 N1 Cu1 . . 126.0(4) ?
C37 N2 N3 . . 100.7(5) ?
C37 N2 Cu1 . . 107.2(4) ?
N3 N2 Cu1 . . 151.9(5) ?
N4 N3 N2 . . 113.9(6) ?
N4 N3 H3A . . 123.0 ?
N2 N3 H3A . . 123.0 ?
N3 N4 N5 . . 106.4(6) ?
N4 N5 C37 . . 105.8(6) ?
C24 O1 C14 . . 117.6(5) ?
C7 P1 C1 . . 103.7(3) ?
C7 P1 C19 . . 105.0(3) ?
C1 P1 C19 . . 103.7(3) ?
C7 P1 Cu1 . . 111.4(2) ?
C1 P1 Cu1 . . 116.5(2) ?
C19 P1 Cu1 . . 115.2(2) ?
C25 P2 C13 . . 101.9(3) ?
C25 P2 C31 . . 103.6(3) ?
C13 P2 C31 . . 103.9(3) ?
C25 P2 Cu1 . . 117.2(2) ?
C13 P2 Cu1 . . 112.1(2) ?
C31 P2 Cu1 . . 116.4(2) ?