# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1528952'
_audit_update_record             
;
2017-01-22 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT990_a                   
;
PROBLEM: Deprecated RES file style based SQUEEZE job ....          ! Note
RESPONSE: Highly disordered solvent molecules are removed by SQUEEZE routine.
;
# Added during the CSD deposition process: Sunday 22 January 2017 05:06 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H77 B2 Cl4 Cu2 F8 N5 O2 P4'
_chemical_formula_weight         1874.99

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'
Cl Cl 0.1484 0.1585 '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'
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_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.010 0.500 596 140 ' '
2 0.500 -0.044 1.000 597 140 ' '
3 0.926 0.076 0.746 20 1 ' '
4 0.096 0.144 0.580 9 0 ' '
5 0.096 0.356 0.080 9 0 ' '
6 0.926 0.424 0.246 20 1 ' '
7 0.073 0.576 0.754 20 1 ' '
8 0.904 0.644 0.919 9 0 ' '
9 0.904 0.856 0.419 9 0 ' '
10 0.073 0.924 0.254 20 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


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                   27.124(2)
_cell_length_b                   15.3520(5)
_cell_length_c                   25.3119(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.696(3)
_cell_angle_gamma                90.00
_cell_volume                     9723.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    30146
_cell_measurement_theta_min      2.0169
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3840
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7946
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_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_radiation_detector       CCD
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            115979
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         27.48
_reflns_number_total             22241
_reflns_number_gt                17127
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1251P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         22241
_refine_ls_number_parameters     1092
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1974
_refine_ls_wR_factor_gt          0.1840
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.151021(12) 0.706024(19) 0.457280(12) 0.04063(10) Uani 1 1 d . . .
Cu2 Cu 0.268557(13) 0.439613(19) 0.655138(13) 0.04407(10) Uani 1 1 d . . .
P1 P 0.06535(3) 0.71521(4) 0.44697(3) 0.04192(15) Uani 1 1 d . . .
P4 P 0.25571(3) 0.29481(4) 0.65330(3) 0.04236(15) Uani 1 1 d . . .
P2 P 0.20556(3) 0.82521(4) 0.49218(3) 0.04244(15) Uani 1 1 d . . .
P3 P 0.34896(3) 0.48217(4) 0.72268(3) 0.04713(16) Uani 1 1 d . . .
O1 O 0.11967(7) 0.83571(11) 0.54137(8) 0.0468(4) Uani 1 1 d . . .
N5 N 0.24860(9) 0.48927(13) 0.51351(9) 0.0429(4) Uani 1 1 d U . .
N4 N 0.21205(8) 0.53383(13) 0.65299(8) 0.0378(4) Uani 1 1 d . . .
N2 N 0.19728(8) 0.60163(13) 0.50865(8) 0.0394(4) Uani 1 1 d . . .
C8 C 0.21443(10) 0.56321(15) 0.56123(10) 0.0387(5) Uani 1 1 d . . .
N1 N 0.17928(9) 0.64635(14) 0.40033(8) 0.0430(4) Uani 1 1 d . . .
C27 C 0.05210(10) 0.65603(17) 0.50272(11) 0.0456(5) Uani 1 1 d . . .
C38 C 0.08025(11) 0.88003(17) 0.49747(11) 0.0462(6) Uani 1 1 d . . .
N3 N 0.24595(9) 0.49497(13) 0.56639(9) 0.0418(4) Uani 1 1 d . . .
C9 C 0.19929(10) 0.59062(15) 0.60819(9) 0.0375(5) Uani 1 1 d . . .
C6 C 0.21101(11) 0.57495(17) 0.41996(10) 0.0437(5) Uani 1 1 d . . .
C10 C 0.17206(11) 0.66741(17) 0.60507(11) 0.0465(6) Uani 1 1 d . . .
H10 H 0.1654 0.7052 0.5744 0.056 Uiso 1 1 calc R . .
C42 C 0.25928(16) 0.9596(2) 0.64558(14) 0.0689(9) Uani 1 1 d . . .
H42 H 0.2907 0.9866 0.6696 0.083 Uiso 1 1 calc R . .
C75 C 0.23769(12) 0.25303(18) 0.71140(12) 0.0514(6) Uani 1 1 d . . .
C81 C 0.20358(11) 0.25319(18) 0.58844(12) 0.0502(6) Uani 1 1 d . . .
C13 C 0.19510(11) 0.55464(17) 0.69489(10) 0.0429(5) Uani 1 1 d . . .
C21 C 0.01036(11) 0.67522(18) 0.38299(12) 0.0482(6) Uani 1 1 d . . .
C45 C 0.20056(12) 0.91920(17) 0.44507(11) 0.0478(6) Uani 1 1 d . . .
C57 C 0.40044(12) 0.51886(19) 0.69783(13) 0.0541(6) Uani 1 1 d . . .
C11 C 0.15468(12) 0.68752(19) 0.64835(12) 0.0530(6) Uani 1 1 d . . .
H11 H 0.1358 0.7385 0.6472 0.064 Uiso 1 1 calc R . .
C7 C 0.21944(10) 0.55379(15) 0.47987(10) 0.0401(5) Uani 1 1 d U . .
C33 C 0.04800(11) 0.82931(17) 0.45149(12) 0.0472(6) Uani 1 1 d . . .
C44 C 0.20980(11) 0.88057(17) 0.55847(11) 0.0479(6) Uani 1 1 d . . .
C2 C 0.16933(12) 0.67469(19) 0.34690(11) 0.0506(6) Uani 1 1 d . . .
C12 C 0.16607(12) 0.63004(19) 0.69295(12) 0.0527(6) Uani 1 1 d . . .
H12 H 0.1543 0.6416 0.7222 0.063 Uiso 1 1 calc R . .
C39 C 0.16582(12) 0.88027(17) 0.57453(11) 0.0480(6) Uani 1 1 d . . .
C87 C 0.31436(11) 0.23069(17) 0.66029(11) 0.0469(6) Uani 1 1 d . . .
C80 C 0.19823(15) 0.1899(2) 0.70307(16) 0.0636(8) Uani 1 1 d . . .
H80 H 0.1802 0.1665 0.6668 0.076 Uiso 1 1 calc R . .
C69 C 0.38367(12) 0.39943(19) 0.77666(12) 0.0557(7) Uani 1 1 d . . .
C15 C 0.27646(12) 0.41785(18) 0.50019(11) 0.0488(6) Uani 1 1 d . . .
C51 C 0.27207(11) 0.77940(18) 0.50983(13) 0.0498(6) Uani 1 1 d . . .
C32 C 0.06816(12) 0.56971(18) 0.51057(14) 0.0544(6) Uani 1 1 d . . .
H32 H 0.0843 0.5450 0.4877 0.065 Uiso 1 1 calc R . .
C68 C 0.34036(13) 0.5759(2) 0.76389(13) 0.0568(7) Uani 1 1 d . . .
C30 C 0.03657(14) 0.5567(2) 0.58687(14) 0.0674(9) Uani 1 1 d . . .
H30 H 0.0312 0.5238 0.6150 0.081 Uiso 1 1 calc R . .
C37 C 0.07253(13) 0.9691(2) 0.49945(14) 0.0584(7) Uani 1 1 d . . .
H37 H 0.0938 1.0014 0.5311 0.070 Uiso 1 1 calc R . .
C74 C 0.35430(13) 0.33956(19) 0.79405(11) 0.0537(7) Uani 1 1 d . . .
C76 C 0.26367(13) 0.28660(17) 0.76620(12) 0.0508(6) Uani 1 1 d . . .
C82 C 0.15966(13) 0.3072(2) 0.56065(14) 0.0609(7) Uani 1 1 d . . .
H82 H 0.1571 0.3608 0.5765 0.073 Uiso 1 1 calc R . .
C63 C 0.31809(14) 0.6501(2) 0.73285(16) 0.0655(8) Uani 1 1 d . . .
H63 H 0.3097 0.6516 0.6936 0.079 Uiso 1 1 calc R . .
C56 C 0.30159(13) 0.7451(2) 0.56352(14) 0.0616(7) Uani 1 1 d . . .
H56 H 0.2903 0.7551 0.5933 0.074 Uiso 1 1 calc R . .
C88 C 0.34025(13) 0.2493(2) 0.62377(14) 0.0618(7) Uani 1 1 d . . .
H88 H 0.3268 0.2928 0.5964 0.074 Uiso 1 1 calc R . .
C29 C 0.02093(14) 0.6432(2) 0.57910(14) 0.0639(8) Uani 1 1 d . . .
H29 H 0.0048 0.6677 0.6020 0.077 Uiso 1 1 calc R . .
C50 C 0.14985(13) 0.94847(19) 0.41133(12) 0.0549(7) Uani 1 1 d . . .
H50 H 0.1201 0.9183 0.4113 0.066 Uiso 1 1 calc R . .
C1 C 0.13790(14) 0.7566(2) 0.32795(12) 0.0625(8) Uani 1 1 d . . .
H1A H 0.1181 0.7674 0.3516 0.094 Uiso 1 1 calc R . .
H1B H 0.1136 0.7508 0.2888 0.094 Uiso 1 1 calc R . .
H1C H 0.1618 0.8044 0.3313 0.094 Uiso 1 1 calc R . .
C92 C 0.33504(13) 0.16452(19) 0.70124(13) 0.0576(7) Uani 1 1 d . . .
H92 H 0.3181 0.1502 0.7257 0.069 Uiso 1 1 calc R . .
C28 C 0.02893(12) 0.6939(2) 0.53749(13) 0.0541(6) Uani 1 1 d . . .
H28 H 0.0189 0.7523 0.5330 0.065 Uiso 1 1 calc R . .
C3 C 0.18997(15) 0.6310(2) 0.31126(13) 0.0677(9) Uani 1 1 d . . .
H3 H 0.1821 0.6505 0.2741 0.081 Uiso 1 1 calc R . .
C86 C 0.20677(15) 0.1735(2) 0.56417(14) 0.0642(8) Uani 1 1 d . . .
H86 H 0.2357 0.1368 0.5823 0.077 Uiso 1 1 calc R . .
C5 C 0.23269(14) 0.5306(2) 0.38666(13) 0.0592(7) Uani 1 1 d . . .
H5 H 0.2543 0.4821 0.4010 0.071 Uiso 1 1 calc R . .
C52 C 0.28964(12) 0.7613(2) 0.46558(14) 0.0602(7) Uani 1 1 d . . .
H52 H 0.2703 0.7820 0.4288 0.072 Uiso 1 1 calc R . .
C40 C 0.16863(15) 0.9186(2) 0.62547(13) 0.0612(8) Uani 1 1 d . . .
H40 H 0.1392 0.9183 0.6357 0.073 Uiso 1 1 calc R . .
C26 C -0.04231(12) 0.6797(2) 0.37969(13) 0.0565(7) Uani 1 1 d . . .
H26 H -0.0495 0.7019 0.4101 0.068 Uiso 1 1 calc R . .
C31 C 0.06014(14) 0.5193(2) 0.55288(15) 0.0632(8) Uani 1 1 d . . .
H31 H 0.0706 0.4612 0.5579 0.076 Uiso 1 1 calc R . .
C34 C 0.00805(13) 0.8721(2) 0.40562(15) 0.0608(7) Uani 1 1 d . . .
H34 H -0.0135 0.8401 0.3739 0.073 Uiso 1 1 calc R . .
C55 C 0.34767(16) 0.6962(3) 0.57410(18) 0.0796(11) Uani 1 1 d . . .
H55 H 0.3669 0.6741 0.6105 0.096 Uiso 1 1 calc R . .
C16 C 0.25019(15) 0.3403(2) 0.48316(13) 0.0623(8) Uani 1 1 d . . .
H16 H 0.2152 0.3333 0.4804 0.075 Uiso 1 1 calc R . .
C58 C 0.40518(15) 0.4742(2) 0.65225(17) 0.0722(9) Uani 1 1 d . . .
H58 H 0.3817 0.4289 0.6350 0.087 Uiso 1 1 calc R . .
C46 C 0.24471(14) 0.9646(2) 0.44450(15) 0.0632(8) Uani 1 1 d . . .
H46 H 0.2790 0.9462 0.4672 0.076 Uiso 1 1 calc R . .
C20 C 0.32784(14) 0.4305(3) 0.50342(17) 0.0717(9) Uani 1 1 d . . .
H20 H 0.3451 0.4836 0.5152 0.086 Uiso 1 1 calc R . .
C14 C 0.20823(13) 0.4935(2) 0.74422(12) 0.0569(7) Uani 1 1 d . . .
H14A H 0.2019 0.4347 0.7303 0.085 Uiso 1 1 calc R . .
H14B H 0.1861 0.5064 0.7651 0.085 Uiso 1 1 calc R . .
H14C H 0.2451 0.5001 0.7690 0.085 Uiso 1 1 calc R . .
C89 C 0.38541(16) 0.2045(3) 0.62738(18) 0.0779(10) Uani 1 1 d . . .
H89 H 0.4022 0.2179 0.6025 0.093 Uiso 1 1 calc R . .
C18 C 0.3275(2) 0.2830(3) 0.47211(18) 0.0962(14) Uani 1 1 d U . .
H18 H 0.3446 0.2370 0.4623 0.115 Uiso 1 1 calc R . .
C41 C 0.21594(18) 0.9571(2) 0.66043(15) 0.0735(10) Uani 1 1 d . . .
H41 H 0.2184 0.9819 0.6949 0.088 Uiso 1 1 calc R . .
C77 C 0.25106(17) 0.2591(2) 0.81101(15) 0.0716(9) Uani 1 1 d . . .
H77 H 0.2688 0.2827 0.8473 0.086 Uiso 1 1 calc R . .
C71 C 0.46353(19) 0.3220(3) 0.8358(2) 0.0993(14) Uani 1 1 d . . .
H71 H 0.5005 0.3164 0.8506 0.119 Uiso 1 1 calc R . .
C48 C 0.18634(17) 1.0664(2) 0.37693(15) 0.0704(9) Uani 1 1 d . . .
H48 H 0.1817 1.1158 0.3543 0.084 Uiso 1 1 calc R . .
C22 C 0.02070(15) 0.6394(2) 0.33798(15) 0.0696(9) Uani 1 1 d . . .
H22 H 0.0557 0.6344 0.3404 0.084 Uiso 1 1 calc R . .
C4 C 0.22176(16) 0.5595(2) 0.33171(14) 0.0702(9) Uani 1 1 d . . .
H4 H 0.2360 0.5304 0.3086 0.084 Uiso 1 1 calc R . .
C78 C 0.2120(2) 0.1962(3) 0.80248(19) 0.0834(12) Uani 1 1 d . . .
H78 H 0.2037 0.1775 0.8330 0.100 Uiso 1 1 calc R . .
C90 C 0.40568(16) 0.1401(3) 0.66770(19) 0.0836(11) Uani 1 1 d . . .
H90 H 0.4361 0.1096 0.6700 0.100 Uiso 1 1 calc R . .
C64 C 0.30824(19) 0.7226(3) 0.7606(2) 0.0918(13) Uani 1 1 d . . .
H64 H 0.2945 0.7734 0.7401 0.110 Uiso 1 1 calc R . .
C24 C -0.07294(17) 0.6160(3) 0.28566(16) 0.0891(13) Uani 1 1 d . . .
H24 H -0.1007 0.5960 0.2530 0.107 Uiso 1 1 calc R . .
C54 C 0.36428(16) 0.6808(3) 0.5302(2) 0.0850(12) Uani 1 1 d . . .
H54 H 0.3952 0.6486 0.5370 0.102 Uiso 1 1 calc R . .
C43 C 0.25637(13) 0.9219(2) 0.59444(14) 0.0603(7) Uani 1 1 d . . .
H43 H 0.2858 0.9242 0.5842 0.072 Uiso 1 1 calc R . .
C47 C 0.23735(18) 1.0376(2) 0.40985(18) 0.0761(10) Uani 1 1 d . . .
H47 H 0.2668 1.0673 0.4088 0.091 Uiso 1 1 calc R . .
C35 C 0.00047(15) 0.9609(2) 0.40708(17) 0.0738(9) Uani 1 1 d . . .
H35 H -0.0263 0.9883 0.3767 0.089 Uiso 1 1 calc R . .
C17 C 0.2775(2) 0.2722(3) 0.47015(17) 0.0845(12) Uani 1 1 d . . .
H17 H 0.2609 0.2183 0.4599 0.101 Uiso 1 1 calc R . .
C85 C 0.16663(19) 0.1485(3) 0.51269(18) 0.0856(12) Uani 1 1 d . . .
H85 H 0.1687 0.0951 0.4964 0.103 Uiso 1 1 calc R . .
C62 C 0.43474(14) 0.5878(2) 0.72171(16) 0.0690(8) Uani 1 1 d . . .
H62 H 0.4320 0.6192 0.7519 0.083 Uiso 1 1 calc R . .
C25 C -0.08382(14) 0.6505(3) 0.33031(16) 0.0738(9) Uani 1 1 d . . .
H25 H -0.1190 0.6543 0.3275 0.089 Uiso 1 1 calc R . .
C53 C 0.33566(15) 0.7128(3) 0.47611(19) 0.0766(10) Uani 1 1 d . . .
H53 H 0.3472 0.7018 0.4466 0.092 Uiso 1 1 calc R . .
C19 C 0.35308(19) 0.3610(3) 0.4884(2) 0.0939(12) Uani 1 1 d U . .
H19 H 0.3875 0.3679 0.4895 0.113 Uiso 1 1 calc R . .
C36 C 0.03293(15) 1.0091(2) 0.45395(17) 0.0700(9) Uani 1 1 d . . .
H36 H 0.0280 1.0690 0.4547 0.084 Uiso 1 1 calc R . .
C60 C 0.47845(16) 0.5651(3) 0.6563(2) 0.0851(12) Uani 1 1 d . . .
H60 H 0.5045 0.5806 0.6426 0.102 Uiso 1 1 calc R . .
C79 C 0.18562(18) 0.1617(3) 0.7487(2) 0.0824(11) Uani 1 1 d . . .
H79 H 0.1594 0.1196 0.7428 0.099 Uiso 1 1 calc R . .
C91 C 0.38102(15) 0.1206(2) 0.70495(17) 0.0740(10) Uani 1 1 d . . .
H91 H 0.3953 0.0777 0.7326 0.089 Uiso 1 1 calc R . .
C73 C 0.37832(16) 0.2713(2) 0.83088(14) 0.0697(9) Uani 1 1 d . . .
H73 H 0.3578 0.2319 0.8416 0.084 Uiso 1 1 calc R . .
C61 C 0.47335(15) 0.6100(3) 0.70034(19) 0.0838(11) Uani 1 1 d . . .
H61 H 0.4962 0.6565 0.7165 0.101 Uiso 1 1 calc R . .
C70 C 0.43941(15) 0.3893(3) 0.79850(17) 0.0806(10) Uani 1 1 d . . .
H70 H 0.4602 0.4281 0.7878 0.097 Uiso 1 1 calc R . .
C84 C 0.12308(19) 0.2039(3) 0.48535(18) 0.0910(13) Uani 1 1 d . . .
H84 H 0.0965 0.1875 0.4507 0.109 Uiso 1 1 calc R . .
C67 C 0.3524(2) 0.5740(3) 0.82123(18) 0.0906(13) Uani 1 1 d . . .
H67 H 0.3686 0.5251 0.8425 0.109 Uiso 1 1 calc R . .
C49 C 0.14277(15) 1.0225(2) 0.37744(13) 0.0642(8) Uani 1 1 d . . .
H49 H 0.1085 1.0420 0.3553 0.077 Uiso 1 1 calc R . .
C83 C 0.11981(15) 0.2810(3) 0.50941(17) 0.0814(11) Uani 1 1 d . . .
H83 H 0.0905 0.3170 0.4915 0.098 Uiso 1 1 calc R . .
C59 C 0.44435(17) 0.4961(3) 0.6320(2) 0.0866(11) Uani 1 1 d . . .
H59 H 0.4477 0.4644 0.6023 0.104 Uiso 1 1 calc R . .
C23 C -0.02143(19) 0.6111(3) 0.28949(16) 0.0930(13) Uani 1 1 d . . .
H23 H -0.0145 0.5884 0.2590 0.112 Uiso 1 1 calc R . .
C72 C 0.43314(19) 0.2630(3) 0.85128(19) 0.0926(13) Uani 1 1 d . . .
H72 H 0.4498 0.2172 0.8757 0.111 Uiso 1 1 calc R . .
C65 C 0.3191(2) 0.7185(3) 0.8193(2) 0.1086(17) Uani 1 1 d . . .
H65 H 0.3116 0.7658 0.8380 0.130 Uiso 1 1 calc R . .
O2 O 0.29960(9) 0.35431(12) 0.77349(8) 0.0557(5) Uani 1 1 d . . .
C66 C 0.3404(3) 0.6451(4) 0.8482(2) 0.121(2) Uani 1 1 d . . .
H66 H 0.3472 0.6419 0.8871 0.146 Uiso 1 1 calc R . .
F8 F 0.05532(15) 0.75240(19) 0.69726(11) 0.1310(12) Uani 1 1 d . . .
F5 F 0.05516(17) 0.8474(2) 0.63066(16) 0.1360(13) Uani 1 1 d . . .
F6 F -0.01371(14) 0.8417(3) 0.65422(18) 0.1545(14) Uani 1 1 d . . .
F7 F 0.06073(18) 0.8960(3) 0.71477(17) 0.1620(16) Uani 1 1 d . . .
B2 B 0.0400(2) 0.8330(3) 0.67550(19) 0.0759(11) Uani 1 1 d . . .
F3 F 0.40379(18) 0.4716(4) 0.3479(3) 0.203(2) Uani 1 1 d . . .
F4 F 0.3283(2) 0.4322(3) 0.3526(3) 0.213(3) Uani 1 1 d . . .
F2 F 0.35461(19) 0.5592(3) 0.3775(3) 0.205(2) Uani 1 1 d . . .
B1 B 0.3571(2) 0.4967(4) 0.3451(3) 0.0940(15) Uani 1 1 d . . .
F1 F 0.3288(3) 0.5262(5) 0.2918(2) 0.250(3) Uani 1 1 d . . .
Cl1 Cl 0.48088(12) 0.79916(14) 0.80025(13) 0.2058(12) Uani 1 1 d . . .
Cl2 Cl 0.40409(11) 0.8624(2) 0.69456(13) 0.2053(11) Uani 1 1 d . . .
Cl3 Cl 0.0474(3) 0.4043(4) 0.2540(2) 0.376(4) Uani 1 1 d . . .
Cl4 Cl 0.10378(16) 0.3906(5) 0.36747(19) 0.359(3) Uani 1 1 d . . .
C100 C 0.4278(3) 0.8668(5) 0.7653(4) 0.163(3) Uani 1 1 d . . .
H10A H 0.3991 0.8526 0.7777 0.196 Uiso 1 1 calc R . .
H10B H 0.4386 0.9263 0.7771 0.196 Uiso 1 1 calc R . .
C101 C 0.0580(5) 0.3389(7) 0.2966(6) 0.245(5) Uani 1 1 d U . .
H10C H 0.0754 0.2894 0.2875 0.293 Uiso 1 1 calc R . .
H10D H 0.0250 0.3193 0.2991 0.293 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.087(2) . ?
Cu1 N2 2.139(2) . ?
Cu1 P1 2.2404(7) . ?
Cu1 P2 2.3040(7) . ?
Cu2 N4 2.093(2) . ?
Cu2 P4 2.2478(7) . ?
Cu2 N3 2.254(2) . ?
Cu2 P3 2.2865(8) . ?
P1 C27 1.827(3) . ?
P1 C33 1.829(3) . ?
P1 C21 1.833(3) . ?
P4 C81 1.820(3) . ?
P4 C87 1.820(3) . ?
P4 C75 1.835(3) . ?
P2 C51 1.824(3) . ?
P2 C45 1.843(3) . ?
P2 C44 1.844(3) . ?
P3 C57 1.828(3) . ?
P3 C69 1.837(3) . ?
P3 C68 1.845(3) . ?
O1 C38 1.387(3) . ?
O1 C39 1.389(3) . ?
N5 C7 1.346(3) . ?
N5 N3 1.371(3) . ?
N5 C15 1.443(3) . ?
N4 C13 1.347(3) . ?
N4 C9 1.365(3) . ?
N2 C7 1.330(3) . ?
N2 C8 1.363(3) . ?
C8 N3 1.326(3) . ?
C8 C9 1.461(3) . ?
N1 C2 1.345(3) . ?
N1 C6 1.364(3) . ?
C27 C32 1.385(4) . ?
C27 C28 1.391(4) . ?
C38 C37 1.387(4) . ?
C38 C33 1.393(4) . ?
C9 C10 1.377(3) . ?
C6 C5 1.379(4) . ?
C6 C7 1.480(3) . ?
C10 C11 1.384(4) . ?
C42 C41 1.366(6) . ?
C42 C43 1.393(5) . ?
C75 C76 1.390(4) . ?
C75 C80 1.399(4) . ?
C81 C86 1.387(4) . ?
C81 C82 1.398(4) . ?
C13 C12 1.390(4) . ?
C13 C14 1.491(4) . ?
C21 C22 1.388(4) . ?
C21 C26 1.400(4) . ?
C45 C50 1.385(4) . ?
C45 C46 1.391(4) . ?
C57 C62 1.385(4) . ?
C57 C58 1.390(5) . ?
C11 C12 1.371(4) . ?
C33 C34 1.408(4) . ?
C44 C43 1.392(4) . ?
C44 C39 1.401(4) . ?
C2 C3 1.402(4) . ?
C2 C1 1.491(4) . ?
C39 C40 1.393(4) . ?
C87 C88 1.389(4) . ?
C87 C92 1.404(4) . ?
C80 C79 1.393(5) . ?
C69 C74 1.394(5) . ?
C69 C70 1.404(5) . ?
C15 C16 1.369(4) . ?
C15 C20 1.378(5) . ?
C51 C56 1.387(4) . ?
C51 C52 1.404(4) . ?
C32 C31 1.404(4) . ?
C68 C67 1.360(5) . ?
C68 C63 1.382(5) . ?
C30 C31 1.379(5) . ?
C30 C29 1.385(5) . ?
C37 C36 1.380(5) . ?
C74 C73 1.386(4) . ?
C74 O2 1.388(4) . ?
C76 C77 1.372(4) . ?
C76 O2 1.388(4) . ?
C82 C83 1.389(5) . ?
C63 C64 1.395(5) . ?
C56 C55 1.393(5) . ?
C88 C89 1.376(5) . ?
C29 C28 1.393(4) . ?
C50 C49 1.392(4) . ?
C92 C91 1.389(5) . ?
C3 C4 1.369(5) . ?
C86 C85 1.391(5) . ?
C5 C4 1.379(4) . ?
C52 C53 1.388(5) . ?
C40 C41 1.380(5) . ?
C26 C25 1.394(4) . ?
C34 C35 1.381(5) . ?
C55 C54 1.371(6) . ?
C16 C17 1.392(5) . ?
C58 C59 1.387(5) . ?
C46 C47 1.389(5) . ?
C20 C19 1.397(5) . ?
C89 C90 1.374(6) . ?
C18 C17 1.348(7) . ?
C18 C19 1.367(7) . ?
C77 C78 1.386(6) . ?
C71 C72 1.379(7) . ?
C71 C70 1.383(5) . ?
C48 C49 1.364(5) . ?
C48 C47 1.383(6) . ?
C22 C23 1.385(5) . ?
C78 C79 1.377(6) . ?
C90 C91 1.383(6) . ?
C64 C65 1.401(7) . ?
C24 C23 1.365(6) . ?
C24 C25 1.379(6) . ?
C54 C53 1.378(6) . ?
C35 C36 1.387(5) . ?
C85 C84 1.402(7) . ?
C62 C61 1.394(5) . ?
C60 C61 1.363(6) . ?
C60 C59 1.384(6) . ?
C73 C72 1.379(6) . ?
C84 C83 1.349(6) . ?
C67 C66 1.391(6) . ?
C65 C66 1.347(7) . ?
F8 B2 1.353(5) . ?
F5 B2 1.366(5) . ?
F6 B2 1.350(6) . ?
F7 B2 1.345(6) . ?
F3 B1 1.299(7) . ?
F4 B1 1.320(7) . ?
F2 B1 1.281(7) . ?
B1 F1 1.347(8) . ?
Cl1 C100 1.718(7) . ?
Cl2 C100 1.655(9) . ?
Cl3 C101 1.419(10) . ?
Cl4 C101 1.916(13) . ?

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 N2 78.78(8) . . ?
N1 Cu1 P1 126.01(6) . . ?
N2 Cu1 P1 117.18(6) . . ?
N1 Cu1 P2 105.12(6) . . ?
N2 Cu1 P2 102.87(6) . . ?
P1 Cu1 P2 118.57(3) . . ?
N4 Cu2 P4 125.23(6) . . ?
N4 Cu2 N3 78.38(7) . . ?
P4 Cu2 N3 111.83(6) . . ?
N4 Cu2 P3 107.43(6) . . ?
P4 Cu2 P3 113.18(3) . . ?
N3 Cu2 P3 116.85(6) . . ?
C27 P1 C33 107.22(13) . . ?
C27 P1 C21 100.39(12) . . ?
C33 P1 C21 103.57(13) . . ?
C27 P1 Cu1 112.53(9) . . ?
C33 P1 Cu1 109.48(9) . . ?
C21 P1 Cu1 122.38(9) . . ?
C81 P4 C87 104.09(13) . . ?
C81 P4 C75 104.23(13) . . ?
C87 P4 C75 103.06(13) . . ?
C81 P4 Cu2 115.23(9) . . ?
C87 P4 Cu2 114.21(9) . . ?
C75 P4 Cu2 114.60(9) . . ?
C51 P2 C45 106.21(13) . . ?
C51 P2 C44 104.25(13) . . ?
C45 P2 C44 101.01(12) . . ?
C51 P2 Cu1 102.46(9) . . ?
C45 P2 Cu1 119.84(9) . . ?
C44 P2 Cu1 121.35(9) . . ?
C57 P3 C69 103.22(14) . . ?
C57 P3 C68 103.54(14) . . ?
C69 P3 C68 105.03(14) . . ?
C57 P3 Cu2 117.75(10) . . ?
C69 P3 Cu2 115.21(10) . . ?
C68 P3 Cu2 110.71(10) . . ?
C38 O1 C39 118.6(2) . . ?
C7 N5 N3 109.35(19) . . ?
C7 N5 C15 130.1(2) . . ?
N3 N5 C15 120.4(2) . . ?
C13 N4 C9 116.6(2) . . ?
C13 N4 Cu2 127.77(16) . . ?
C9 N4 Cu2 114.30(15) . . ?
C7 N2 C8 103.9(2) . . ?
C7 N2 Cu1 111.33(15) . . ?
C8 N2 Cu1 144.79(16) . . ?
N3 C8 N2 113.7(2) . . ?
N3 C8 C9 121.3(2) . . ?
N2 C8 C9 124.9(2) . . ?
C2 N1 C6 118.7(2) . . ?
C2 N1 Cu1 124.59(19) . . ?
C6 N1 Cu1 116.71(16) . . ?
C32 C27 C28 120.2(3) . . ?
C32 C27 P1 116.2(2) . . ?
C28 C27 P1 123.5(2) . . ?
C37 C38 O1 122.3(3) . . ?
C37 C38 C33 121.8(3) . . ?
O1 C38 C33 115.9(2) . . ?
C8 N3 N5 103.24(19) . . ?
C8 N3 Cu2 108.24(15) . . ?
N5 N3 Cu2 148.48(16) . . ?
N4 C9 C10 123.6(2) . . ?
N4 C9 C8 115.5(2) . . ?
C10 C9 C8 120.8(2) . . ?
N1 C6 C5 122.1(2) . . ?
N1 C6 C7 112.1(2) . . ?
C5 C6 C7 125.7(3) . . ?
C9 C10 C11 119.0(2) . . ?
C41 C42 C43 119.8(3) . . ?
C76 C75 C80 118.1(3) . . ?
C76 C75 P4 118.7(2) . . ?
C80 C75 P4 123.1(2) . . ?
C86 C81 C82 119.1(3) . . ?
C86 C81 P4 123.4(2) . . ?
C82 C81 P4 117.4(2) . . ?
N4 C13 C12 122.0(2) . . ?
N4 C13 C14 117.8(2) . . ?
C12 C13 C14 120.2(2) . . ?
C22 C21 C26 119.7(3) . . ?
C22 C21 P1 120.3(2) . . ?
C26 C21 P1 120.0(2) . . ?
C50 C45 C46 119.0(3) . . ?
C50 C45 P2 117.4(2) . . ?
C46 C45 P2 123.4(2) . . ?
C62 C57 C58 118.5(3) . . ?
C62 C57 P3 124.0(3) . . ?
C58 C57 P3 117.5(2) . . ?
C12 C11 C10 118.1(2) . . ?
N2 C7 N5 109.8(2) . . ?
N2 C7 C6 121.1(2) . . ?
N5 C7 C6 129.1(2) . . ?
C38 C33 C34 117.6(3) . . ?
C38 C33 P1 119.6(2) . . ?
C34 C33 P1 122.0(2) . . ?
C43 C44 C39 118.1(3) . . ?
C43 C44 P2 121.8(2) . . ?
C39 C44 P2 120.1(2) . . ?
N1 C2 C3 121.1(3) . . ?
N1 C2 C1 117.7(2) . . ?
C3 C2 C1 121.1(3) . . ?
C11 C12 C13 120.6(2) . . ?
O1 C39 C40 118.8(3) . . ?
O1 C39 C44 119.7(2) . . ?
C40 C39 C44 121.2(3) . . ?
C88 C87 C92 118.6(3) . . ?
C88 C87 P4 118.1(2) . . ?
C92 C87 P4 123.2(2) . . ?
C79 C80 C75 120.6(4) . . ?
C74 C69 C70 117.5(3) . . ?
C74 C69 P3 120.0(2) . . ?
C70 C69 P3 122.3(3) . . ?
C16 C15 C20 122.2(3) . . ?
C16 C15 N5 118.6(3) . . ?
C20 C15 N5 119.2(3) . . ?
C56 C51 C52 117.5(3) . . ?
C56 C51 P2 121.9(2) . . ?
C52 C51 P2 119.3(2) . . ?
C27 C32 C31 120.2(3) . . ?
C67 C68 C63 119.8(3) . . ?
C67 C68 P3 123.8(3) . . ?
C63 C68 P3 116.4(2) . . ?
C31 C30 C29 120.0(3) . . ?
C36 C37 C38 119.3(3) . . ?
C73 C74 O2 122.2(3) . . ?
C73 C74 C69 122.2(3) . . ?
O2 C74 C69 115.6(2) . . ?
C77 C76 O2 120.5(3) . . ?
C77 C76 C75 121.2(3) . . ?
O2 C76 C75 118.0(2) . . ?
C83 C82 C81 120.2(3) . . ?
C68 C63 C64 119.8(4) . . ?
C51 C56 C55 121.9(3) . . ?
C89 C88 C87 121.2(3) . . ?
C30 C29 C28 121.0(3) . . ?
C45 C50 C49 120.9(3) . . ?
C91 C92 C87 119.6(3) . . ?
C27 C28 C29 119.0(3) . . ?
C4 C3 C2 119.4(3) . . ?
C81 C86 C85 119.8(4) . . ?
C4 C5 C6 118.8(3) . . ?
C53 C52 C51 120.7(3) . . ?
C41 C40 C39 118.7(3) . . ?
C25 C26 C21 119.3(3) . . ?
C30 C31 C32 119.5(3) . . ?
C35 C34 C33 120.9(3) . . ?
C54 C55 C56 119.2(3) . . ?
C15 C16 C17 117.9(4) . . ?
C59 C58 C57 121.1(4) . . ?
C47 C46 C45 119.8(3) . . ?
C15 C20 C19 117.8(4) . . ?
C90 C89 C88 119.9(4) . . ?
C17 C18 C19 120.4(4) . . ?
C42 C41 C40 121.5(3) . . ?
C76 C77 C78 120.3(4) . . ?
C72 C71 C70 120.5(4) . . ?
C49 C48 C47 120.4(3) . . ?
C23 C22 C21 119.5(3) . . ?
C3 C4 C5 119.9(3) . . ?
C79 C78 C77 119.8(3) . . ?
C89 C90 C91 120.2(3) . . ?
C63 C64 C65 119.7(4) . . ?
C23 C24 C25 120.0(3) . . ?
C55 C54 C53 120.6(3) . . ?
C44 C43 C42 120.6(3) . . ?
C48 C47 C46 120.3(3) . . ?
C34 C35 C36 119.8(3) . . ?
C18 C17 C16 121.3(4) . . ?
C86 C85 C84 120.1(4) . . ?
C57 C62 C61 119.8(4) . . ?
C24 C25 C26 120.3(3) . . ?
C54 C53 C52 120.1(4) . . ?
C18 C19 C20 120.4(4) . . ?
C37 C36 C35 120.6(3) . . ?
C61 C60 C59 119.2(4) . . ?
C78 C79 C80 120.0(4) . . ?
C90 C91 C92 120.4(3) . . ?
C72 C73 C74 118.8(4) . . ?
C60 C61 C62 121.5(4) . . ?
C71 C70 C69 120.4(4) . . ?
C83 C84 C85 119.9(4) . . ?
C68 C67 C66 120.1(4) . . ?
C48 C49 C50 119.6(3) . . ?
C84 C83 C82 120.8(4) . . ?
C60 C59 C58 119.9(4) . . ?
C24 C23 C22 121.2(4) . . ?
C73 C72 C71 120.6(4) . . ?
C66 C65 C64 119.0(4) . . ?
C76 O2 C74 121.4(2) . . ?
C65 C66 C67 121.5(5) . . ?
F7 B2 F6 107.6(4) . . ?
F7 B2 F8 112.4(4) . . ?
F6 B2 F8 111.6(5) . . ?
F7 B2 F5 108.9(5) . . ?
F6 B2 F5 106.1(4) . . ?
F8 B2 F5 110.0(4) . . ?
F2 B1 F3 118.5(6) . . ?
F2 B1 F4 106.8(6) . . ?
F3 B1 F4 112.9(6) . . ?
F2 B1 F1 103.8(6) . . ?
F3 B1 F1 108.8(6) . . ?
F4 B1 F1 104.9(7) . . ?
Cl2 C100 Cl1 115.4(5) . . ?
Cl3 C101 Cl4 106.7(7) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.075
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b
_database_code_depnum_ccdc_archive 'CCDC 1528953'
_audit_update_record             
;
2017-01-22 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H82 B2 Cl10 Cu2 F11 N5 O2 P4'
_chemical_formula_weight         2197.77

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'
Cl Cl 0.1484 0.1585 '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'
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                   30.221(9)
_cell_length_b                   16.055(5)
_cell_length_c                   21.286(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.329(6)
_cell_angle_gamma                90.00
_cell_volume                     10243(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    29161
_cell_measurement_theta_min      2.0118
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4472
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6880
_exptl_absorpt_correction_T_max  0.8550
_exptl_absorpt_process_details   ?

_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_radiation_detector       CCD
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            105168
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         27.46
_reflns_number_total             23336
_reflns_number_gt                15785
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1511P)²+11.4630P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         23336
_refine_ls_number_parameters     1209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1525
_refine_ls_R_factor_gt           0.1135
_refine_ls_wR_factor_ref         0.3253
_refine_ls_wR_factor_gt          0.2927
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_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 0.13925(2) 0.62359(4) 0.33436(3) 0.0504(2) Uani 1 1 d . . .
Cu2 Cu 0.34892(2) 0.66200(5) 0.35144(3) 0.0539(2) Uani 1 1 d . . .
P2 P 0.12985(5) 0.66044(10) 0.43691(7) 0.0508(3) Uani 1 1 d . . .
P3 P 0.36741(5) 0.71341(10) 0.25593(7) 0.0537(4) Uani 1 1 d . . .
P4 P 0.40842(5) 0.60023(10) 0.40866(7) 0.0544(4) Uani 1 1 d . . .
P1 P 0.10507(5) 0.70001(10) 0.25443(7) 0.0531(4) Uani 1 1 d . . .
N2 N 0.21048(15) 0.6064(3) 0.3421(2) 0.0449(10) Uani 1 1 d . . .
O1 O 0.11692(14) 0.8193(3) 0.35717(18) 0.0577(10) Uani 1 1 d . . .
N3 N 0.28480(16) 0.5918(3) 0.3492(2) 0.0510(11) Uani 1 1 d . . .
N1 N 0.14308(15) 0.4931(3) 0.3344(2) 0.0490(10) Uani 1 1 d . . .
N5 N 0.26427(15) 0.5148(3) 0.3441(2) 0.0508(10) Uani 1 1 d . . .
N4 N 0.30410(15) 0.7508(3) 0.3781(2) 0.0499(10) Uani 1 1 d . . .
C79 C 0.21971(18) 0.5253(3) 0.3408(2) 0.0474(12) Uani 1 1 d . . .
C81 C 0.25969(18) 0.7332(3) 0.3605(2) 0.0464(11) Uani 1 1 d . . .
C87 C 0.29114(19) 0.4395(4) 0.3497(3) 0.0539(13) Uani 1 1 d . . .
C80 C 0.25128(17) 0.6439(3) 0.3482(2) 0.0447(11) Uani 1 1 d . . .
C49 C 0.13750(19) 0.7687(4) 0.4636(2) 0.0509(12) Uani 1 1 d . . .
O2 O 0.44200(14) 0.7508(3) 0.3471(2) 0.0686(12) Uani 1 1 d . . .
C78 C 0.18467(19) 0.4608(4) 0.3403(3) 0.0511(12) Uani 1 1 d . . .
C31 C 0.4374(2) 0.5279(4) 0.3621(3) 0.0581(14) Uani 1 1 d . . .
C82 C 0.2268(2) 0.7928(4) 0.3579(3) 0.0545(13) Uani 1 1 d . . .
H82 H 0.1972 0.7784 0.3456 0.065 Uiso 1 1 calc R . .
C43 C 0.0790(2) 0.6331(4) 0.4712(3) 0.0585(14) Uani 1 1 d . . .
C12 C 0.3620(2) 0.8263(4) 0.2491(3) 0.0547(14) Uani 1 1 d . . .
C67 C 0.1420(2) 0.7750(4) 0.2228(3) 0.0585(15) Uani 1 1 d . . .
C85 C 0.3142(2) 0.8308(4) 0.3944(3) 0.0561(14) Uani 1 1 d . . .
C37 C 0.1745(2) 0.6035(4) 0.4840(3) 0.0557(14) Uani 1 1 d . . .
C61 C 0.0784(2) 0.6533(4) 0.1808(3) 0.0613(15) Uani 1 1 d . . .
C54 C 0.1296(2) 0.8345(4) 0.4220(3) 0.0569(14) Uani 1 1 d . . .
C84 C 0.2822(2) 0.8915(4) 0.3935(3) 0.0669(17) Uani 1 1 d . . .
H84 H 0.2905 0.9452 0.4066 0.080 Uiso 1 1 calc R . .
C72 C 0.1802(2) 0.7448(5) 0.2019(3) 0.0679(17) Uani 1 1 d . . .
H72 H 0.1868 0.6884 0.2063 0.081 Uiso 1 1 calc R . .
C88 C 0.2994(2) 0.3981(4) 0.2962(3) 0.0658(16) Uani 1 1 d . . .
H88 H 0.2891 0.4186 0.2561 0.079 Uiso 1 1 calc R . .
C60 C 0.0610(2) 0.7609(4) 0.2834(3) 0.0582(14) Uani 1 1 d . . .
C20 C 0.45230(19) 0.6715(4) 0.4428(3) 0.0581(14) Uani 1 1 d . . .
C50 C 0.1511(2) 0.7885(4) 0.5274(3) 0.0639(16) Uani 1 1 d . . .
H50 H 0.1563 0.7456 0.5568 0.077 Uiso 1 1 calc R . .
C86 C 0.3634(2) 0.8486(5) 0.4166(4) 0.077(2) Uani 1 1 d . . .
H86A H 0.3764 0.8019 0.4404 0.115 Uiso 1 1 calc R . .
H86B H 0.3659 0.8974 0.4428 0.115 Uiso 1 1 calc R . .
H86C H 0.3788 0.8577 0.3804 0.115 Uiso 1 1 calc R . .
C74 C 0.1085(2) 0.4409(4) 0.3350(3) 0.0584(14) Uani 1 1 d . . .
C44 C 0.0792(3) 0.6092(5) 0.5342(3) 0.0703(18) Uani 1 1 d . . .
H44 H 0.1062 0.6039 0.5603 0.084 Uiso 1 1 calc R . .
C7 C 0.3979(2) 0.8802(5) 0.2495(3) 0.0692(17) Uani 1 1 d . . .
H7 H 0.4267 0.8588 0.2521 0.083 Uiso 1 1 calc R . .
C92 C 0.3071(2) 0.4110(4) 0.4091(3) 0.0630(16) Uani 1 1 d . . .
H92 H 0.3018 0.4412 0.4447 0.076 Uiso 1 1 calc R . .
C25 C 0.39856(19) 0.5389(4) 0.4779(3) 0.0571(14) Uani 1 1 d . . .
C77 C 0.1931(3) 0.3767(4) 0.3486(4) 0.0721(18) Uani 1 1 d . . .
H77 H 0.2221 0.3563 0.3527 0.086 Uiso 1 1 calc R . .
C48 C 0.0377(2) 0.6415(4) 0.4333(3) 0.0691(17) Uani 1 1 d . . .
H48 H 0.0366 0.6563 0.3909 0.083 Uiso 1 1 calc R . .
C56 C 0.0390(3) 0.8477(5) 0.3671(4) 0.082(2) Uani 1 1 d . . .
H56 H 0.0467 0.8807 0.4028 0.098 Uiso 1 1 calc R . .
C26 C 0.3744(2) 0.5755(5) 0.5219(3) 0.0701(17) Uani 1 1 d . . .
H26 H 0.3629 0.6288 0.5143 0.084 Uiso 1 1 calc R . .
C19 C 0.4643(2) 0.7383(5) 0.4079(3) 0.0676(17) Uani 1 1 d . . .
C55 C 0.0716(2) 0.8107(4) 0.3369(3) 0.0597(15) Uani 1 1 d . . .
C18 C 0.3349(2) 0.6792(4) 0.1823(3) 0.0599(15) Uani 1 1 d . . .
C39 C 0.2057(3) 0.4712(5) 0.5220(4) 0.084(2) Uani 1 1 d . . .
H39 H 0.2019 0.4146 0.5286 0.101 Uiso 1 1 calc R . .
C51 C 0.1570(2) 0.8689(5) 0.5475(3) 0.0747(19) Uani 1 1 d . . .
H51 H 0.1653 0.8803 0.5902 0.090 Uiso 1 1 calc R . .
C38 C 0.1697(3) 0.5195(4) 0.4962(3) 0.0706(17) Uani 1 1 d . . .
H38 H 0.1418 0.4948 0.4869 0.085 Uiso 1 1 calc R . .
C91 C 0.3308(3) 0.3386(4) 0.4159(4) 0.0736(18) Uani 1 1 d . . .
H91 H 0.3413 0.3189 0.4562 0.088 Uiso 1 1 calc R . .
C11 C 0.3196(2) 0.8610(4) 0.2460(3) 0.0662(16) Uani 1 1 d . . .
H11 H 0.2950 0.8261 0.2457 0.079 Uiso 1 1 calc R . .
C41 C 0.2527(3) 0.5897(6) 0.5260(3) 0.080(2) Uani 1 1 d . . .
H41 H 0.2807 0.6136 0.5358 0.097 Uiso 1 1 calc R . .
C52 C 0.1503(3) 0.9348(5) 0.5034(4) 0.080(2) Uani 1 1 d . . .
H52 H 0.1552 0.9897 0.5166 0.096 Uiso 1 1 calc R . .
C13 C 0.3350(3) 0.7211(5) 0.1247(3) 0.0723(18) Uani 1 1 d . . .
H13 H 0.3534 0.7671 0.1225 0.087 Uiso 1 1 calc R . .
C73 C 0.0621(2) 0.4768(5) 0.3257(4) 0.0737(18) Uani 1 1 d . . .
H73A H 0.0507 0.4794 0.3657 0.111 Uiso 1 1 calc R . .
H73B H 0.0431 0.4421 0.2971 0.111 Uiso 1 1 calc R . .
H73C H 0.0630 0.5319 0.3082 0.111 Uiso 1 1 calc R . .
C32 C 0.4826(2) 0.5108(5) 0.3738(3) 0.0685(17) Uani 1 1 d . . .
H32 H 0.5002 0.5397 0.4055 0.082 Uiso 1 1 calc R . .
C42 C 0.2169(2) 0.6382(5) 0.4994(3) 0.0669(17) Uani 1 1 d . . .
H42 H 0.2214 0.6944 0.4917 0.080 Uiso 1 1 calc R . .
C1 C 0.4259(2) 0.6941(4) 0.2458(3) 0.0645(16) Uani 1 1 d . . .
C75 C 0.1148(2) 0.3553(4) 0.3444(4) 0.0713(18) Uani 1 1 d . . .
H75 H 0.0905 0.3203 0.3466 0.086 Uiso 1 1 calc R . .
C83 C 0.2381(2) 0.8739(4) 0.3735(3) 0.0657(16) Uani 1 1 d . . .
H83 H 0.2165 0.9156 0.3707 0.079 Uiso 1 1 calc R . .
C30 C 0.4151(2) 0.4588(4) 0.4897(3) 0.0659(16) Uani 1 1 d . . .
H30 H 0.4320 0.4337 0.4613 0.079 Uiso 1 1 calc R . .
C3 C 0.5037(2) 0.6976(6) 0.2943(4) 0.089(2) Uani 1 1 d . . .
H3 H 0.5247 0.7100 0.3288 0.106 Uiso 1 1 calc R . .
C62 C 0.0567(2) 0.7020(5) 0.1328(3) 0.077(2) Uani 1 1 d . . .
H62 H 0.0542 0.7591 0.1390 0.093 Uiso 1 1 calc R . .
C6 C 0.4399(3) 0.6593(5) 0.1914(4) 0.086(2) Uani 1 1 d . . .
H6 H 0.4191 0.6480 0.1564 0.103 Uiso 1 1 calc R . .
C90 C 0.3391(2) 0.2946(4) 0.3630(4) 0.0720(18) Uani 1 1 d . . .
C53 C 0.1365(2) 0.9171(4) 0.4410(3) 0.0700(17) Uani 1 1 d . . .
H53 H 0.1318 0.9599 0.4115 0.084 Uiso 1 1 calc R . .
C71 C 0.2092(3) 0.7967(6) 0.1743(3) 0.080(2) Uani 1 1 d . . .
H71 H 0.2346 0.7750 0.1601 0.096 Uiso 1 1 calc R . .
C45 C 0.0393(3) 0.5930(6) 0.5585(4) 0.089(2) Uani 1 1 d . . .
H45 H 0.0394 0.5745 0.6000 0.107 Uiso 1 1 calc R . .
C63 C 0.0385(3) 0.6670(7) 0.0753(4) 0.097(3) Uani 1 1 d . . .
H63 H 0.0232 0.6999 0.0437 0.116 Uiso 1 1 calc R . .
C2 C 0.4586(2) 0.7129(4) 0.2960(3) 0.0685(17) Uani 1 1 d . . .
C29 C 0.4066(3) 0.4165(5) 0.5436(4) 0.080(2) Uani 1 1 d . . .
H29 H 0.4172 0.3624 0.5508 0.096 Uiso 1 1 calc R . .
C28 C 0.3827(3) 0.4538(5) 0.5864(3) 0.079(2) Uani 1 1 d . . .
H28 H 0.3770 0.4247 0.6223 0.095 Uiso 1 1 calc R . .
C59 C 0.0154(2) 0.7498(5) 0.2616(4) 0.0751(19) Uani 1 1 d . . .
H59 H 0.0071 0.7167 0.2262 0.090 Uiso 1 1 calc R . .
C70 C 0.2002(3) 0.8775(7) 0.1684(4) 0.093(3) Uani 1 1 d . . .
H70 H 0.2199 0.9124 0.1507 0.112 Uiso 1 1 calc R . .
C33 C 0.5016(3) 0.4520(5) 0.3392(4) 0.083(2) Uani 1 1 d . . .
H33 H 0.5321 0.4416 0.3472 0.099 Uiso 1 1 calc R . .
C93 C 0.3636(3) 0.2162(6) 0.3698(7) 0.114(4) Uani 1 1 d . . .
C68 C 0.1325(3) 0.8592(5) 0.2158(3) 0.0743(19) Uani 1 1 d . . .
H68 H 0.1068 0.8809 0.2294 0.089 Uiso 1 1 calc R . .
C10 C 0.3132(3) 0.9463(5) 0.2434(4) 0.081(2) Uani 1 1 d . . .
H10 H 0.2845 0.9682 0.2409 0.097 Uiso 1 1 calc R . .
C21 C 0.4734(2) 0.6641(5) 0.5056(3) 0.0707(17) Uani 1 1 d . . .
H21 H 0.4663 0.6191 0.5299 0.085 Uiso 1 1 calc R . .
C65 C 0.0663(3) 0.5335(6) 0.1128(4) 0.096(3) Uani 1 1 d . . .
H65 H 0.0704 0.4771 0.1055 0.115 Uiso 1 1 calc R . .
C8 C 0.3913(3) 0.9671(5) 0.2461(4) 0.084(2) Uani 1 1 d . . .
H8 H 0.4155 1.0025 0.2448 0.100 Uiso 1 1 calc R . .
C46 C -0.0001(3) 0.6051(6) 0.5195(4) 0.094(3) Uani 1 1 d . . .
H46 H -0.0269 0.5972 0.5356 0.113 Uiso 1 1 calc R . .
C14 C 0.3080(3) 0.6947(6) 0.0711(4) 0.091(2) Uani 1 1 d . . .
H14 H 0.3088 0.7225 0.0330 0.109 Uiso 1 1 calc R . .
C76 C 0.1572(3) 0.3237(5) 0.3505(4) 0.083(2) Uani 1 1 d . . .
H76 H 0.1619 0.2667 0.3559 0.099 Uiso 1 1 calc R . .
C16 C 0.2794(4) 0.5859(7) 0.1283(4) 0.121(4) Uani 1 1 d . . .
H16 H 0.2606 0.5401 0.1293 0.146 Uiso 1 1 calc R . .
C22 C 0.5044(3) 0.7218(6) 0.5320(4) 0.092(2) Uani 1 1 d . . .
H22 H 0.5184 0.7155 0.5732 0.110 Uiso 1 1 calc R . .
C69 C 0.1612(3) 0.9110(6) 0.1886(4) 0.089(2) Uani 1 1 d . . .
H69 H 0.1549 0.9675 0.1837 0.107 Uiso 1 1 calc R . .
C9 C 0.3497(4) 0.9992(5) 0.2446(4) 0.090(2) Uani 1 1 d . . .
H9 H 0.3456 1.0566 0.2444 0.108 Uiso 1 1 calc R . .
C36 C 0.4119(3) 0.4843(5) 0.3144(4) 0.085(2) Uani 1 1 d . . .
H36 H 0.3815 0.4954 0.3057 0.102 Uiso 1 1 calc R . .
C58 C -0.0171(3) 0.7872(6) 0.2915(5) 0.095(3) Uani 1 1 d . . .
H58 H -0.0470 0.7797 0.2762 0.113 Uiso 1 1 calc R . .
C40 C 0.2467(3) 0.5067(6) 0.5378(3) 0.084(2) Uani 1 1 d . . .
H40 H 0.2704 0.4747 0.5565 0.100 Uiso 1 1 calc R . .
C27 C 0.3670(3) 0.5342(5) 0.5767(3) 0.078(2) Uani 1 1 d . . .
H27 H 0.3517 0.5601 0.6065 0.093 Uiso 1 1 calc R . .
C5 C 0.4847(4) 0.6417(7) 0.1893(6) 0.108(3) Uani 1 1 d . . .
H5 H 0.4934 0.6152 0.1541 0.130 Uiso 1 1 calc R . .
C47 C -0.0008(3) 0.6279(6) 0.4587(4) 0.086(2) Uani 1 1 d . . .
H47 H -0.0281 0.6347 0.4335 0.103 Uiso 1 1 calc R . .
C57 C -0.0052(3) 0.8353(6) 0.3438(5) 0.095(3) Uani 1 1 d . . .
H57 H -0.0273 0.8602 0.3641 0.114 Uiso 1 1 calc R . .
C64 C 0.0436(3) 0.5824(7) 0.0663(4) 0.102(3) Uani 1 1 d . . .
H64 H 0.0315 0.5582 0.0283 0.122 Uiso 1 1 calc R . .
C66 C 0.0832(3) 0.5688(5) 0.1709(3) 0.079(2) Uani 1 1 d . . .
H66 H 0.0976 0.5354 0.2029 0.095 Uiso 1 1 calc R . .
C89 C 0.3237(3) 0.3240(5) 0.3036(4) 0.078(2) Uani 1 1 d . . .
H89 H 0.3296 0.2943 0.2680 0.094 Uiso 1 1 calc R . .
C34 C 0.4760(3) 0.4086(6) 0.2932(5) 0.100(3) Uani 1 1 d . . .
H34 H 0.4890 0.3676 0.2708 0.120 Uiso 1 1 calc R . .
C23 C 0.5139(3) 0.7900(7) 0.4948(5) 0.114(3) Uani 1 1 d . . .
H23 H 0.5343 0.8298 0.5121 0.136 Uiso 1 1 calc R . .
C4 C 0.5164(3) 0.6633(6) 0.2393(5) 0.098(3) Uani 1 1 d . . .
H4 H 0.5465 0.6549 0.2362 0.117 Uiso 1 1 calc R . .
C35 C 0.4309(3) 0.4243(6) 0.2792(5) 0.108(3) Uani 1 1 d . . .
H35 H 0.4137 0.3954 0.2470 0.130 Uiso 1 1 calc R . .
C15 C 0.2807(4) 0.6296(8) 0.0736(4) 0.115(4) Uani 1 1 d . . .
H15 H 0.2622 0.6138 0.0372 0.137 Uiso 1 1 calc R . .
C17 C 0.3070(3) 0.6112(5) 0.1834(4) 0.091(3) Uani 1 1 d . . .
H17 H 0.3064 0.5818 0.2209 0.109 Uiso 1 1 calc R . .
Cl1 Cl 0.4443(2) 0.5083(4) 0.0358(4) 0.274(3) Uani 1 1 d . . .
F9 F 0.1796(3) 0.4314(5) 0.1101(2) 0.158(3) Uani 1 1 d . . .
F11 F 0.1922(3) 0.5015(5) 0.1998(3) 0.152(3) Uani 1 1 d . . .
F10 F 0.1437(3) 0.3949(5) 0.1909(4) 0.158(3) Uani 1 1 d . . .
Cl2 Cl 0.3590(3) 0.4870(7) 0.0441(7) 0.471(10) Uani 1 1 d . . .
F7 F 0.3387(3) 0.3347(5) 0.1545(3) 0.182(4) Uani 1 1 d . . .
F8 F 0.2148(3) 0.3714(6) 0.1935(5) 0.206(4) Uani 1 1 d . . .
F4 F 0.3500(4) 0.2506(7) 0.0771(4) 0.228(5) Uani 1 1 d . . .
C24 C 0.4942(3) 0.7996(6) 0.4340(5) 0.096(3) Uani 1 1 d . . .
H24 H 0.5005 0.8458 0.4103 0.116 Uiso 1 1 calc R . .
B1 B 0.1834(4) 0.4250(7) 0.1716(5) 0.096(3) Uani 1 1 d . . .
F6 F 0.3485(8) 0.2065(7) 0.1723(8) 0.355(13) Uani 1 1 d . . .
F5 F 0.3985(5) 0.2680(15) 0.1487(9) 0.383(15) Uani 1 1 d . . .
C100 C 0.4063(6) 0.4550(13) 0.0724(15) 0.292(15) Uani 1 1 d . . .
H10A H 0.4089 0.3957 0.0650 0.351 Uiso 1 1 calc R . .
H10B H 0.4113 0.4648 0.1178 0.351 Uiso 1 1 calc R . .
Cl4 Cl 0.23565(15) 0.2481(2) -0.0052(3) 0.1887(18) Uani 1 1 d . . .
Cl3 Cl 0.24079(19) 0.4217(3) -0.0287(2) 0.202(2) Uani 1 1 d . . .
C101 C 0.2566(4) 0.3418(7) 0.0217(6) 0.131(4) Uani 1 1 d . . .
H10C H 0.2467 0.3534 0.0624 0.157 Uiso 1 1 calc R . .
H10D H 0.2889 0.3386 0.0280 0.157 Uiso 1 1 calc R . .
F3 F 0.3428(3) 0.1534(5) 0.3582(8) 0.270(8) Uani 1 1 d . . .
F1 F 0.3842(5) 0.2011(7) 0.4209(7) 0.288(9) Uani 1 1 d . . .
Cl10 Cl 0.0536(2) 1.0498(5) 0.2188(4) 0.300(4) Uani 1 1 d . . .
Cl9 Cl 0.0794(4) 1.1108(5) 0.3360(4) 0.335(5) Uani 1 1 d . . .
Cl6 Cl 0.2335(2) 0.1479(4) 0.2962(3) 0.232(2) Uani 1 1 d . . .
Cl5 Cl 0.2101(5) 0.1298(5) 0.1687(3) 0.449(9) Uani 1 1 d . . .
C104 C 0.2368(8) 0.1828(10) 0.2181(9) 0.237(11) Uani 1 1 d . . .
H10G H 0.2261 0.2397 0.2139 0.284 Uiso 1 1 calc R . .
H10H H 0.2678 0.1825 0.2106 0.284 Uiso 1 1 calc R . .
Cl7 Cl 0.0779(2) 0.1593(6) 0.5002(4) 0.284(4) Uani 1 1 d . . .
Cl8 Cl 0.11705(18) 0.3164(5) 0.5290(6) 0.360(6) Uani 1 1 d . . .
C102 C 0.1207(6) 0.2206(17) 0.5483(15) 0.37(2) Uani 1 1 d . . .
H10I H 0.1171 0.2147 0.5927 0.447 Uiso 1 1 calc R . .
H10J H 0.1500 0.1998 0.5424 0.447 Uiso 1 1 calc R . .
F2 F 0.3952(6) 0.2104(8) 0.3396(9) 0.326(11) Uani 1 1 d . . .
C103 C 0.1070(9) 1.0892(16) 0.2738(17) 0.35(2) Uani 1 1 d . . .
H10E H 0.1293 1.0460 0.2830 0.424 Uiso 1 1 calc R . .
H10F H 0.1202 1.1382 0.2571 0.424 Uiso 1 1 calc R . .
B2 B 0.3589(9) 0.2674(11) 0.1375(7) 0.146(7) Uani 1 1 d . . .


_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 2.098(5) . ?
Cu1 N2 2.156(4) . ?
Cu1 P1 2.2402(17) . ?
Cu1 P2 2.3138(16) . ?
Cu2 N4 2.094(5) . ?
Cu2 N3 2.237(5) . ?
Cu2 P4 2.2676(18) . ?
Cu2 P3 2.3272(17) . ?
P2 C37 1.821(6) . ?
P2 C49 1.834(6) . ?
P2 C43 1.836(6) . ?
P3 C12 1.824(6) . ?
P3 C18 1.826(6) . ?
P3 C1 1.834(7) . ?
P4 C31 1.821(6) . ?
P4 C25 1.829(6) . ?
P4 C20 1.830(7) . ?
P1 C60 1.822(6) . ?
P1 C67 1.826(6) . ?
P1 C61 1.829(6) . ?
N2 C79 1.332(7) . ?
N2 C80 1.364(7) . ?
O1 C55 1.388(8) . ?
O1 C54 1.405(7) . ?
N3 C80 1.312(7) . ?
N3 N5 1.382(6) . ?
N1 C74 1.340(7) . ?
N1 C78 1.350(7) . ?
N5 C79 1.350(7) . ?
N5 C87 1.452(7) . ?
N4 C85 1.356(7) . ?
N4 C81 1.376(7) . ?
C79 C78 1.480(8) . ?
C81 C82 1.375(8) . ?
C81 C80 1.473(7) . ?
C87 C88 1.371(8) . ?
C87 C92 1.372(9) . ?
C49 C54 1.380(8) . ?
C49 C50 1.405(8) . ?
O2 C2 1.394(8) . ?
O2 C19 1.396(8) . ?
C78 C77 1.381(9) . ?
C31 C32 1.384(9) . ?
C31 C36 1.384(10) . ?
C82 C83 1.376(9) . ?
C43 C44 1.394(9) . ?
C43 C48 1.403(9) . ?
C12 C7 1.388(9) . ?
C12 C11 1.391(9) . ?
C67 C72 1.378(9) . ?
C67 C68 1.387(10) . ?
C85 C84 1.371(9) . ?
C85 C86 1.528(9) . ?
C37 C38 1.385(9) . ?
C37 C42 1.398(10) . ?
C61 C66 1.383(10) . ?
C61 C62 1.385(9) . ?
C54 C53 1.395(9) . ?
C84 C83 1.377(10) . ?
C72 C71 1.392(10) . ?
C88 C89 1.397(10) . ?
C60 C55 1.395(9) . ?
C60 C59 1.409(9) . ?
C20 C19 1.378(9) . ?
C20 C21 1.411(9) . ?
C50 C51 1.365(10) . ?
C74 C75 1.399(9) . ?
C74 C73 1.505(9) . ?
C44 C45 1.395(10) . ?
C7 C8 1.410(11) . ?
C92 C91 1.363(9) . ?
C25 C26 1.388(9) . ?
C25 C30 1.390(9) . ?
C77 C76 1.382(10) . ?
C48 C47 1.361(10) . ?
C56 C55 1.379(9) . ?
C56 C57 1.379(12) . ?
C26 C27 1.385(9) . ?
C19 C24 1.402(10) . ?
C18 C17 1.381(10) . ?
C18 C13 1.398(9) . ?
C39 C40 1.365(12) . ?
C39 C38 1.390(10) . ?
C51 C52 1.411(11) . ?
C91 C90 1.381(10) . ?
C11 C10 1.383(10) . ?
C41 C40 1.372(12) . ?
C41 C42 1.392(10) . ?
C52 C53 1.370(10) . ?
C13 C14 1.381(11) . ?
C32 C33 1.368(10) . ?
C1 C2 1.393(10) . ?
C1 C6 1.398(10) . ?
C75 C76 1.369(10) . ?
C30 C29 1.386(10) . ?
C3 C4 1.390(13) . ?
C3 C2 1.391(10) . ?
C62 C63 1.395(10) . ?
C6 C5 1.388(12) . ?
C90 C89 1.373(11) . ?
C90 C93 1.458(11) . ?
C71 C70 1.327(12) . ?
C45 C46 1.376(12) . ?
C63 C64 1.383(14) . ?
C29 C28 1.371(11) . ?
C28 C27 1.381(11) . ?
C59 C58 1.373(11) . ?
C70 C69 1.411(13) . ?
C33 C34 1.361(12) . ?
C93 F3 1.197(12) . ?
C93 F1 1.207(15) . ?
C93 F2 1.222(14) . ?
C68 C69 1.382(10) . ?
C10 C9 1.391(12) . ?
C21 C22 1.384(11) . ?
C65 C64 1.376(13) . ?
C65 C66 1.396(11) . ?
C8 C9 1.354(12) . ?
C46 C47 1.342(12) . ?
C14 C15 1.337(13) . ?
C16 C15 1.365(14) . ?
C16 C17 1.409(12) . ?
C22 C23 1.404(13) . ?
C36 C35 1.389(11) . ?
C58 C57 1.366(12) . ?
C5 C4 1.383(14) . ?
C34 C35 1.378(13) . ?
C23 C24 1.362(12) . ?
Cl1 C100 1.698(19) . ?
F9 B1 1.305(11) . ?
F11 B1 1.378(13) . ?
F10 B1 1.401(14) . ?
Cl2 C100 1.57(2) . ?
F7 B2 1.315(15) . ?
F8 B1 1.323(13) . ?
F4 B2 1.307(16) . ?
F6 B2 1.29(2) . ?
F5 B2 1.19(3) . ?
Cl4 C101 1.703(11) . ?
Cl3 C101 1.701(13) . ?
Cl10 C103 1.97(3) . ?
Cl9 C103 1.69(2) . ?
Cl6 C104 1.769(19) . ?
Cl5 C104 1.505(16) . ?
Cl7 C102 1.83(3) . ?
Cl8 C102 1.59(2) . ?

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 N2 79.49(17) . . ?
N1 Cu1 P1 124.58(13) . . ?
N2 Cu1 P1 119.15(12) . . ?
N1 Cu1 P2 105.54(12) . . ?
N2 Cu1 P2 101.69(12) . . ?
P1 Cu1 P2 118.45(6) . . ?
N4 Cu2 N3 76.13(18) . . ?
N4 Cu2 P4 130.41(14) . . ?
N3 Cu2 P4 114.62(13) . . ?
N4 Cu2 P3 103.36(13) . . ?
N3 Cu2 P3 117.65(13) . . ?
P4 Cu2 P3 111.22(6) . . ?
C37 P2 C49 104.5(3) . . ?
C37 P2 C43 105.1(3) . . ?
C49 P2 C43 100.5(3) . . ?
C37 P2 Cu1 102.65(18) . . ?
C49 P2 Cu1 120.57(18) . . ?
C43 P2 Cu1 121.6(2) . . ?
C12 P3 C18 101.4(3) . . ?
C12 P3 C1 103.7(3) . . ?
C18 P3 C1 105.6(3) . . ?
C12 P3 Cu2 113.10(18) . . ?
C18 P3 Cu2 118.7(2) . . ?
C1 P3 Cu2 112.7(2) . . ?
C31 P4 C25 103.6(3) . . ?
C31 P4 C20 103.9(3) . . ?
C25 P4 C20 101.6(3) . . ?
C31 P4 Cu2 113.0(2) . . ?
C25 P4 Cu2 117.96(19) . . ?
C20 P4 Cu2 115.1(2) . . ?
C60 P1 C67 106.2(3) . . ?
C60 P1 C61 104.4(3) . . ?
C67 P1 C61 100.2(3) . . ?
C60 P1 Cu1 108.81(18) . . ?
C67 P1 Cu1 113.4(2) . . ?
C61 P1 Cu1 122.4(2) . . ?
C79 N2 C80 104.2(4) . . ?
C79 N2 Cu1 109.5(3) . . ?
C80 N2 Cu1 146.4(4) . . ?
C55 O1 C54 117.3(4) . . ?
C80 N3 N5 103.4(4) . . ?
C80 N3 Cu2 110.1(4) . . ?
N5 N3 Cu2 146.3(4) . . ?
C74 N1 C78 118.5(5) . . ?
C74 N1 Cu1 125.5(4) . . ?
C78 N1 Cu1 115.7(4) . . ?
C79 N5 N3 109.1(4) . . ?
C79 N5 C87 130.7(5) . . ?
N3 N5 C87 119.8(4) . . ?
C85 N4 C81 116.4(5) . . ?
C85 N4 Cu2 125.6(4) . . ?
C81 N4 Cu2 115.4(4) . . ?
N2 C79 N5 109.3(5) . . ?
N2 C79 C78 122.1(5) . . ?
N5 C79 C78 128.4(5) . . ?
C82 C81 N4 122.9(5) . . ?
C82 C81 C80 124.2(5) . . ?
N4 C81 C80 112.8(5) . . ?
C88 C87 C92 121.6(6) . . ?
C88 C87 N5 119.7(6) . . ?
C92 C87 N5 118.8(5) . . ?
N3 C80 N2 114.0(5) . . ?
N3 C80 C81 120.1(5) . . ?
N2 C80 C81 125.5(5) . . ?
C54 C49 C50 116.9(6) . . ?
C54 C49 P2 121.5(4) . . ?
C50 C49 P2 121.6(5) . . ?
C2 O2 C19 118.8(5) . . ?
N1 C78 C77 122.7(6) . . ?
N1 C78 C79 112.9(5) . . ?
C77 C78 C79 124.3(6) . . ?
C32 C31 C36 118.3(6) . . ?
C32 C31 P4 124.1(5) . . ?
C36 C31 P4 117.4(5) . . ?
C81 C82 C83 119.6(6) . . ?
C44 C43 C48 118.2(6) . . ?
C44 C43 P2 123.2(5) . . ?
C48 C43 P2 118.5(5) . . ?
C7 C12 C11 117.8(6) . . ?
C7 C12 P3 123.8(5) . . ?
C11 C12 P3 118.3(5) . . ?
C72 C67 C68 118.6(6) . . ?
C72 C67 P1 117.7(5) . . ?
C68 C67 P1 123.7(5) . . ?
N4 C85 C84 122.3(6) . . ?
N4 C85 C86 115.8(6) . . ?
C84 C85 C86 121.9(6) . . ?
C38 C37 C42 117.3(6) . . ?
C38 C37 P2 120.3(5) . . ?
C42 C37 P2 121.5(5) . . ?
C66 C61 C62 119.4(7) . . ?
C66 C61 P1 119.4(5) . . ?
C62 C61 P1 121.0(6) . . ?
C49 C54 C53 122.3(6) . . ?
C49 C54 O1 120.0(5) . . ?
C53 C54 O1 117.5(6) . . ?
C85 C84 C83 120.8(6) . . ?
C67 C72 C71 121.7(8) . . ?
C87 C88 C89 117.9(7) . . ?
C55 C60 C59 117.1(6) . . ?
C55 C60 P1 118.8(5) . . ?
C59 C60 P1 123.2(6) . . ?
C19 C20 C21 117.2(6) . . ?
C19 C20 P4 120.0(5) . . ?
C21 C20 P4 122.7(5) . . ?
C51 C50 C49 121.8(7) . . ?
N1 C74 C75 121.6(6) . . ?
N1 C74 C73 118.2(6) . . ?
C75 C74 C73 120.2(6) . . ?
C43 C44 C45 120.8(7) . . ?
C12 C7 C8 120.7(7) . . ?
C91 C92 C87 120.1(6) . . ?
C26 C25 C30 118.6(6) . . ?
C26 C25 P4 118.0(5) . . ?
C30 C25 P4 123.4(5) . . ?
C78 C77 C76 118.3(7) . . ?
C47 C48 C43 120.0(7) . . ?
C55 C56 C57 119.2(8) . . ?
C27 C26 C25 121.3(7) . . ?
C20 C19 O2 118.9(6) . . ?
C20 C19 C24 122.2(7) . . ?
O2 C19 C24 118.5(7) . . ?
C56 C55 O1 123.2(6) . . ?
C56 C55 C60 121.6(7) . . ?
O1 C55 C60 115.2(5) . . ?
C17 C18 C13 117.7(6) . . ?
C17 C18 P3 119.1(5) . . ?
C13 C18 P3 123.2(5) . . ?
C40 C39 C38 120.3(8) . . ?
C50 C51 C52 119.9(6) . . ?
C37 C38 C39 121.4(8) . . ?
C92 C91 C90 119.8(7) . . ?
C10 C11 C12 121.4(7) . . ?
C40 C41 C42 120.2(8) . . ?
C53 C52 C51 119.3(7) . . ?
C14 C13 C18 120.6(7) . . ?
C33 C32 C31 121.0(7) . . ?
C41 C42 C37 120.9(7) . . ?
C2 C1 C6 117.5(7) . . ?
C2 C1 P3 118.2(5) . . ?
C6 C1 P3 124.3(6) . . ?
C76 C75 C74 119.0(6) . . ?
C82 C83 C84 117.9(6) . . ?
C29 C30 C25 120.1(7) . . ?
C4 C3 C2 118.0(9) . . ?
C61 C62 C63 121.1(8) . . ?
C5 C6 C1 120.5(9) . . ?
C89 C90 C91 120.0(7) . . ?
C89 C90 C93 119.8(8) . . ?
C91 C90 C93 120.2(9) . . ?
C52 C53 C54 119.7(7) . . ?
C70 C71 C72 119.6(8) . . ?
C46 C45 C44 118.1(7) . . ?
C64 C63 C62 118.6(9) . . ?
C3 C2 C1 122.9(7) . . ?
C3 C2 O2 123.3(7) . . ?
C1 C2 O2 113.8(6) . . ?
C28 C29 C30 120.3(7) . . ?
C29 C28 C27 120.6(7) . . ?
C58 C59 C60 121.3(8) . . ?
C71 C70 C69 120.7(7) . . ?
C34 C33 C32 119.9(7) . . ?
F3 C93 F1 102.4(14) . . ?
F3 C93 F2 104.5(13) . . ?
F1 C93 F2 96.4(13) . . ?
F3 C93 C90 117.4(9) . . ?
F1 C93 C90 117.4(10) . . ?
F2 C93 C90 115.7(12) . . ?
C69 C68 C67 120.0(8) . . ?
C11 C10 C9 119.8(8) . . ?
C22 C21 C20 121.9(7) . . ?
C64 C65 C66 119.9(9) . . ?
C9 C8 C7 120.2(8) . . ?
C47 C46 C45 121.8(7) . . ?
C15 C14 C13 120.6(8) . . ?
C75 C76 C77 119.8(7) . . ?
C15 C16 C17 118.9(8) . . ?
C21 C22 C23 118.0(8) . . ?
C68 C69 C70 119.5(8) . . ?
C8 C9 C10 120.0(8) . . ?
C31 C36 C35 121.1(8) . . ?
C57 C58 C59 119.7(8) . . ?
C39 C40 C41 119.8(7) . . ?
C28 C27 C26 119.0(7) . . ?
C4 C5 C6 120.5(9) . . ?
C46 C47 C48 121.0(8) . . ?
C58 C57 C56 121.1(7) . . ?
C65 C64 C63 121.0(8) . . ?
C61 C66 C65 119.9(8) . . ?
C90 C89 C88 120.6(6) . . ?
C33 C34 C35 121.2(8) . . ?
C24 C23 C22 121.8(9) . . ?
C5 C4 C3 120.5(8) . . ?
C34 C35 C36 118.4(9) . . ?
C14 C15 C16 121.4(9) . . ?
C18 C17 C16 120.8(8) . . ?
C23 C24 C19 118.6(8) . . ?
F9 B1 F8 111.9(11) . . ?
F9 B1 F11 110.7(9) . . ?
F8 B1 F11 109.6(11) . . ?
F9 B1 F10 110.6(10) . . ?
F8 B1 F10 106.0(10) . . ?
F11 B1 F10 107.9(9) . . ?
Cl2 C100 Cl1 107.1(15) . . ?
Cl3 C101 Cl4 113.1(8) . . ?
Cl5 C104 Cl6 112.8(12) . . ?
Cl8 C102 Cl7 110.8(12) . . ?
Cl9 C103 Cl10 94.8(12) . . ?
F5 B2 F6 101.7(18) . . ?
F5 B2 F4 106(2) . . ?
F6 B2 F4 112(2) . . ?
F5 B2 F7 115(2) . . ?
F6 B2 F7 108.0(18) . . ?
F4 B2 F7 113.4(12) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.088
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1528954'
_audit_update_record             
;
2017-01-22 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C109 H90 B2 Cl10 Cu2 F8 N6 O2 P4'
_chemical_formula_weight         2294.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   15.160(3)
_cell_length_b                   17.601(3)
_cell_length_c                   23.446(5)
_cell_angle_alpha                74.285(7)
_cell_angle_beta                 87.100(8)
_cell_angle_gamma                65.415(7)
_cell_volume                     5462.6(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17783
_cell_measurement_theta_min      2.2554
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2344
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8319
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_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_radiation_detector       CCD
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            57481
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         27.50
_reflns_number_total             24768
_reflns_number_gt                18869
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1500P)²+1.6218P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         24768
_refine_ls_number_parameters     1285
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_ref         0.2357
_refine_ls_wR_factor_gt          0.2146
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.069
_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 0.22231(3) 0.47200(2) 0.697913(16) 0.03998(12) Uani 1 1 d . . .
Cu2 Cu 0.12519(3) 0.14529(2) 0.754563(17) 0.04177(12) Uani 1 1 d . . .
P2 P 0.37992(6) 0.40296(5) 0.74005(4) 0.03945(18) Uani 1 1 d . . .
P4 P -0.02576(6) 0.15203(5) 0.74552(4) 0.03953(18) Uani 1 1 d . . .
P1 P 0.19796(6) 0.53739(5) 0.59980(4) 0.04227(19) Uani 1 1 d . . .
P3 P 0.23302(6) 0.01421(5) 0.81404(4) 0.04457(19) Uani 1 1 d . . .
N2 N 0.16879(17) 0.37434(16) 0.73168(11) 0.0365(5) Uani 1 1 d . . .
N5 N 0.07813(19) 0.33015(17) 0.79627(12) 0.0400(5) Uani 1 1 d . . .
N4 N 0.19589(18) 0.18632(16) 0.68106(11) 0.0370(5) Uani 1 1 d . . .
N3 N 0.11763(18) 0.26805(17) 0.76619(11) 0.0388(5) Uani 1 1 d . . .
N1 N 0.13360(19) 0.52065(17) 0.76322(12) 0.0425(6) Uani 1 1 d . . .
C78 C 0.2213(2) 0.25098(18) 0.68433(13) 0.0367(6) Uani 1 1 d . . .
O1 O 0.11450(18) -0.02534(16) 0.74310(12) 0.0529(6) Uani 1 1 d . . .
C79 C 0.1713(2) 0.29723(18) 0.72780(13) 0.0353(6) Uani 1 1 d . . .
C42 C -0.1210(2) 0.2602(2) 0.71203(14) 0.0440(7) Uani 1 1 d . . .
C77 C 0.2853(2) 0.2741(2) 0.64794(15) 0.0447(7) Uani 1 1 d . . .
H77 H 0.3018 0.3178 0.6521 0.054 Uiso 1 1 calc R . .
C87 C 0.0018(2) 0.3286(2) 0.83532(14) 0.0410(6) Uani 1 1 d . . .
C80 C 0.1100(2) 0.3930(2) 0.77487(14) 0.0390(6) Uani 1 1 d . . .
C31 C 0.4409(2) 0.4655(2) 0.75738(15) 0.0428(7) Uani 1 1 d . . .
C32 C 0.4977(2) 0.4403(2) 0.80993(15) 0.0476(7) Uani 1 1 d . . .
H32 H 0.5034 0.3906 0.8393 0.057 Uiso 1 1 calc R . .
C24 C 0.4752(2) 0.3263(2) 0.70698(16) 0.0450(7) Uani 1 1 d . . .
C54 C -0.0341(3) 0.1222(2) 0.86698(16) 0.0511(8) Uani 1 1 d . . .
H54 H 0.0040 0.1531 0.8624 0.061 Uiso 1 1 calc R . .
C49 C -0.0672(2) 0.1114(2) 0.81767(14) 0.0428(7) Uani 1 1 d . . .
C89 C -0.0543(2) 0.2976(2) 0.93216(15) 0.0483(7) Uani 1 1 d . . .
H89 H -0.0423 0.2758 0.9732 0.058 Uiso 1 1 calc R . .
C74 C 0.2326(2) 0.1469(2) 0.63846(14) 0.0430(7) Uani 1 1 d . . .
C92 C -0.0913(2) 0.3614(2) 0.80929(14) 0.0441(7) Uani 1 1 d . . .
H92 H -0.1032 0.3823 0.7682 0.053 Uiso 1 1 calc R . .
C13 C 0.1745(3) 0.4745(2) 0.55717(15) 0.0461(7) Uani 1 1 d . . .
C25 C 0.3670(2) 0.3346(2) 0.81138(15) 0.0454(7) Uani 1 1 d . . .
N6 N -0.2262(2) 0.3337(2) 0.94392(13) 0.0504(7) Uani 1 1 d . . .
C88 C 0.0224(2) 0.2964(2) 0.89600(15) 0.0480(7) Uani 1 1 d . . .
H88 H 0.0856 0.2744 0.9125 0.058 Uiso 1 1 calc R . .
C36 C 0.4337(3) 0.5398(2) 0.71365(16) 0.0506(8) Uani 1 1 d . . .
H36 H 0.3946 0.5585 0.6789 0.061 Uiso 1 1 calc R . .
C90 C -0.1481(2) 0.3313(2) 0.90679(14) 0.0444(7) Uani 1 1 d . . .
C30 C 0.3246(3) 0.3744(3) 0.85562(17) 0.0539(8) Uani 1 1 d . . .
H30 H 0.3129 0.4321 0.8508 0.065 Uiso 1 1 calc R . .
C60 C 0.1803(3) -0.0647(2) 0.84120(18) 0.0514(8) Uani 1 1 d . . .
C14 C 0.0990(3) 0.4499(3) 0.57382(18) 0.0566(9) Uani 1 1 d . . .
H14 H 0.0626 0.4671 0.6049 0.068 Uiso 1 1 calc R . .
C19 C 0.4700(2) 0.3322(2) 0.64640(16) 0.0469(7) Uani 1 1 d . . .
C75 C 0.2963(3) 0.1693(2) 0.59930(16) 0.0526(8) Uani 1 1 d . . .
H75 H 0.3193 0.1420 0.5693 0.063 Uiso 1 1 calc R . .
C48 C 0.0315(3) 0.0036(2) 0.70597(17) 0.0496(8) Uani 1 1 d . . .
C61 C 0.2912(3) 0.0082(2) 0.88245(16) 0.0506(8) Uani 1 1 d . . .
C41 C -0.2153(3) 0.2897(2) 0.72904(17) 0.0515(8) Uani 1 1 d . . .
H41 H -0.2343 0.2531 0.7583 0.062 Uiso 1 1 calc R . .
C73 C 0.2026(3) 0.0772(3) 0.63381(17) 0.0585(9) Uani 1 1 d . . .
H73A H 0.2389 0.0244 0.6638 0.088 Uiso 1 1 calc R . .
H73B H 0.2153 0.0674 0.5953 0.088 Uiso 1 1 calc R . .
H73C H 0.1344 0.0954 0.6393 0.088 Uiso 1 1 calc R . .
C76 C 0.3248(3) 0.2312(2) 0.60513(17) 0.0537(8) Uani 1 1 d . . .
H76 H 0.3699 0.2442 0.5808 0.064 Uiso 1 1 calc R . .
C104 C -0.2935(2) 0.3007(2) 0.93708(16) 0.0496(8) Uani 1 1 d . . .
C37 C -0.0941(3) 0.3162(2) 0.66764(16) 0.0552(9) Uani 1 1 d . . .
H37 H -0.0306 0.2970 0.6561 0.066 Uiso 1 1 calc R . .
C23 C 0.5560(3) 0.2559(3) 0.74130(19) 0.0578(9) Uani 1 1 d . . .
H23 H 0.5635 0.2504 0.7815 0.069 Uiso 1 1 calc R . .
C53 C -0.0561(3) 0.0879(3) 0.92372(18) 0.0668(11) Uani 1 1 d . . .
H53 H -0.0334 0.0959 0.9567 0.080 Uiso 1 1 calc R . .
C6 C 0.1000(3) 0.6451(2) 0.56908(17) 0.0536(8) Uani 1 1 d . . .
C55 C 0.1199(3) -0.0725(2) 0.80202(17) 0.0515(8) Uani 1 1 d . . .
C91 C -0.1665(2) 0.3624(2) 0.84587(15) 0.0478(7) Uani 1 1 d . . .
H91 H -0.2296 0.3841 0.8293 0.057 Uiso 1 1 calc R . .
C103 C -0.2915(3) 0.2484(3) 0.90157(18) 0.0576(9) Uani 1 1 d . . .
H103 H -0.2435 0.2339 0.8751 0.069 Uiso 1 1 calc R . .
C85 C 0.1214(3) 0.5935(2) 0.77754(18) 0.0550(9) Uani 1 1 d . . .
C67 C 0.3346(3) -0.0379(3) 0.77296(17) 0.0549(8) Uani 1 1 d . . .
C81 C 0.0871(2) 0.4729(2) 0.79341(15) 0.0455(7) Uani 1 1 d . . .
C17 C 0.2042(4) 0.3996(3) 0.4807(2) 0.0696(11) Uani 1 1 d . . .
H17 H 0.2394 0.3830 0.4492 0.083 Uiso 1 1 calc R . .
C50 C -0.1248(3) 0.0650(3) 0.82475(18) 0.0567(9) Uani 1 1 d . . .
H50 H -0.1483 0.0572 0.7919 0.068 Uiso 1 1 calc R . .
C66 C 0.2363(3) 0.0567(3) 0.91924(19) 0.0638(10) Uani 1 1 d . . .
H66 H 0.1714 0.0938 0.9077 0.077 Uiso 1 1 calc R . .
C26 C 0.3813(3) 0.2486(2) 0.81853(18) 0.0568(9) Uani 1 1 d . . .
H26 H 0.4083 0.2212 0.7891 0.068 Uiso 1 1 calc R . .
C82 C 0.0269(3) 0.4960(3) 0.8374(2) 0.0698(12) Uani 1 1 d . . .
H82 H -0.0029 0.4610 0.8580 0.084 Uiso 1 1 calc R . .
C33 C 0.5458(3) 0.4884(3) 0.81873(18) 0.0576(9) Uani 1 1 d . . .
H33 H 0.5823 0.4718 0.8542 0.069 Uiso 1 1 calc R . .
C99 C -0.3655(3) 0.3239(3) 0.97727(19) 0.0636(10) Uani 1 1 d . . .
C5 C 0.0877(3) 0.6859(3) 0.50777(19) 0.0663(10) Uani 1 1 d . . .
H5 H 0.1284 0.6575 0.4820 0.080 Uiso 1 1 calc R . .
C93 C -0.2546(3) 0.3778(3) 0.98720(18) 0.0597(9) Uani 1 1 d . . .
C29 C 0.2995(3) 0.3281(3) 0.90728(19) 0.0666(11) Uani 1 1 d . . .
H29 H 0.2719 0.3547 0.9370 0.080 Uiso 1 1 calc R . .
C18 C 0.2277(3) 0.4489(3) 0.51043(16) 0.0553(8) Uani 1 1 d . . .
H18 H 0.2789 0.4644 0.4988 0.066 Uiso 1 1 calc R . .
C20 C 0.5378(3) 0.2705(3) 0.6215(2) 0.0626(10) Uani 1 1 d . . .
H20 H 0.5322 0.2760 0.5811 0.075 Uiso 1 1 calc R . .
C35 C 0.4851(3) 0.5864(3) 0.7220(2) 0.0639(10) Uani 1 1 d . . .
H35 H 0.4827 0.6343 0.6919 0.077 Uiso 1 1 calc R . .
C84 C 0.0599(4) 0.6198(3) 0.8213(3) 0.0799(14) Uani 1 1 d . . .
H84 H 0.0518 0.6703 0.8306 0.096 Uiso 1 1 calc R . .
C102 C -0.3644(3) 0.2184(3) 0.9073(2) 0.0659(11) Uani 1 1 d . . .
H102 H -0.3640 0.1819 0.8850 0.079 Uiso 1 1 calc R . .
C44 C -0.1189(3) 0.1186(3) 0.65851(18) 0.0573(9) Uani 1 1 d . . .
H44 H -0.1678 0.1743 0.6536 0.069 Uiso 1 1 calc R . .
C15 C 0.0766(3) 0.4000(3) 0.5450(2) 0.0701(11) Uani 1 1 d . . .
H15 H 0.0265 0.3831 0.5571 0.084 Uiso 1 1 calc R . .
C47 C 0.0266(3) -0.0479(3) 0.6719(2) 0.0699(11) Uani 1 1 d . . .
H47 H 0.0754 -0.1034 0.6762 0.084 Uiso 1 1 calc R . .
C34 C 0.5392(3) 0.5615(3) 0.7745(2) 0.0650(10) Uani 1 1 d . . .
H34 H 0.5715 0.5939 0.7803 0.078 Uiso 1 1 calc R . .
C39 C -0.2550(4) 0.4294(3) 0.6584(2) 0.0739(12) Uani 1 1 d . . .
H39 H -0.2998 0.4859 0.6408 0.089 Uiso 1 1 calc R . .
C16 C 0.1295(4) 0.3758(3) 0.4983(2) 0.0747(12) Uani 1 1 d . . .
H16 H 0.1143 0.3431 0.4785 0.090 Uiso 1 1 calc R . .
C22 C 0.6242(3) 0.1951(3) 0.7170(3) 0.0725(12) Uani 1 1 d . . .
H22 H 0.6776 0.1500 0.7406 0.087 Uiso 1 1 calc R . .
C38 C -0.1609(3) 0.3999(3) 0.64076(19) 0.0673(11) Uani 1 1 d . . .
H38 H -0.1426 0.4364 0.6109 0.081 Uiso 1 1 calc R . .
C59 C 0.1913(3) -0.1131(3) 0.9004(2) 0.0663(11) Uani 1 1 d . . .
H59 H 0.2325 -0.1106 0.9273 0.080 Uiso 1 1 calc R . .
C56 C 0.0705(3) -0.1248(3) 0.8209(2) 0.0669(11) Uani 1 1 d . . .
H56 H 0.0308 -0.1292 0.7942 0.080 Uiso 1 1 calc R . .
C98 C -0.3408(3) 0.3722(3) 1.0086(2) 0.0728(12) Uani 1 1 d . . .
C100 C -0.4388(3) 0.2950(4) 0.9805(2) 0.0828(15) Uani 1 1 d . . .
H100 H -0.4883 0.3109 1.0059 0.099 Uiso 1 1 calc R . .
C40 C -0.2821(3) 0.3747(3) 0.7023(2) 0.0654(10) Uani 1 1 d . . .
H40 H -0.3454 0.3946 0.7141 0.078 Uiso 1 1 calc R . .
C62 C 0.3885(3) -0.0453(3) 0.8999(2) 0.0661(10) Uani 1 1 d . . .
H62 H 0.4270 -0.0784 0.8758 0.079 Uiso 1 1 calc R . .
C27 C 0.3544(4) 0.2043(3) 0.8706(2) 0.0717(12) Uani 1 1 d . . .
H27 H 0.3633 0.1473 0.8752 0.086 Uiso 1 1 calc R . .
C28 C 0.3160(4) 0.2425(3) 0.9139(2) 0.0725(12) Uani 1 1 d . . .
H28 H 0.3005 0.2113 0.9486 0.087 Uiso 1 1 calc R . .
C45 C -0.1244(3) 0.0674(3) 0.6243(2) 0.0700(11) Uani 1 1 d . . .
H45 H -0.1767 0.0888 0.5965 0.084 Uiso 1 1 calc R . .
C94 C -0.2098(4) 0.4191(3) 1.0096(2) 0.0777(13) Uani 1 1 d . . .
H94 H -0.1522 0.4212 0.9956 0.093 Uiso 1 1 calc R . .
C46 C -0.0527(4) -0.0148(4) 0.6313(2) 0.0800(14) Uani 1 1 d . . .
H46 H -0.0573 -0.0489 0.6085 0.096 Uiso 1 1 calc R . .
C52 C -0.1124(3) 0.0418(3) 0.9303(2) 0.0736(13) Uani 1 1 d . . .
H52 H -0.1272 0.0181 0.9680 0.088 Uiso 1 1 calc R . .
C4 C 0.0145(4) 0.7686(3) 0.4859(3) 0.0897(16) Uani 1 1 d . . .
H4 H 0.0069 0.7955 0.4453 0.108 Uiso 1 1 calc R . .
C63 C 0.4288(4) -0.0496(4) 0.9531(2) 0.0837(15) Uani 1 1 d . . .
H63 H 0.4945 -0.0844 0.9639 0.100 Uiso 1 1 calc R . .
C51 C -0.1463(4) 0.0308(3) 0.8816(2) 0.0730(12) Uani 1 1 d . . .
H51 H -0.1845 -0.0002 0.8866 0.088 Uiso 1 1 calc R . .
C57 C 0.0816(4) -0.1700(3) 0.8801(2) 0.0800(14) Uani 1 1 d . . .
H57 H 0.0481 -0.2046 0.8936 0.096 Uiso 1 1 calc R . .
C58 C 0.1418(4) -0.1645(3) 0.9196(2) 0.0770(13) Uani 1 1 d . . .
H58 H 0.1490 -0.1958 0.9593 0.092 Uiso 1 1 calc R . .
C72 C 0.3913(3) 0.0071(3) 0.7481(2) 0.0676(11) Uani 1 1 d . . .
H72 H 0.3770 0.0610 0.7541 0.081 Uiso 1 1 calc R . .
C101 C -0.4370(4) 0.2421(4) 0.9453(3) 0.0837(16) Uani 1 1 d . . .
H101 H -0.4856 0.2224 0.9475 0.100 Uiso 1 1 calc R . .
C21 C 0.6134(3) 0.2009(3) 0.6577(3) 0.0741(13) Uani 1 1 d . . .
H21 H 0.6575 0.1577 0.6420 0.089 Uiso 1 1 calc R . .
C83 C 0.0114(4) 0.5724(4) 0.8506(3) 0.0879(17) Uani 1 1 d . . .
H83 H -0.0312 0.5911 0.8789 0.106 Uiso 1 1 calc R . .
C1 C 0.0361(3) 0.6869(3) 0.6059(2) 0.0713(11) Uani 1 1 d . . .
H1 H 0.0420 0.6595 0.6464 0.086 Uiso 1 1 calc R . .
C65 C 0.2759(5) 0.0515(4) 0.9730(2) 0.0784(14) Uani 1 1 d . . .
H65 H 0.2378 0.0843 0.9975 0.094 Uiso 1 1 calc R . .
C68 C 0.3565(4) -0.1162(3) 0.7612(2) 0.0756(12) Uani 1 1 d . . .
H68 H 0.3202 -0.1475 0.7770 0.091 Uiso 1 1 calc R . .
C70 C 0.4870(5) -0.1046(5) 0.7029(3) 0.112(2) Uani 1 1 d . . .
H70 H 0.5370 -0.1266 0.6791 0.135 Uiso 1 1 calc R . .
C2 C -0.0374(4) 0.7698(3) 0.5832(3) 0.0966(18) Uani 1 1 d . . .
H2 H -0.0803 0.7975 0.6085 0.116 Uiso 1 1 calc R . .
C64 C 0.3724(5) -0.0031(4) 0.9897(2) 0.0894(17) Uani 1 1 d . . .
H64 H 0.3992 -0.0082 1.0261 0.107 Uiso 1 1 calc R . .
C96 C -0.3396(6) 0.4528(7) 1.0753(4) 0.145(4) Uani 1 1 d . . .
H96 H -0.3671 0.4782 1.1056 0.175 Uiso 1 1 calc R . .
C71 C 0.4683(4) -0.0277(4) 0.7148(3) 0.0951(18) Uani 1 1 d . . .
H71 H 0.5074 0.0014 0.7005 0.114 Uiso 1 1 calc R . .
C95 C -0.2550(5) 0.4572(5) 1.0540(3) 0.108(2) Uani 1 1 d . . .
H95 H -0.2275 0.4863 1.0697 0.130 Uiso 1 1 calc R . .
C97 C -0.3845(5) 0.4125(6) 1.0535(3) 0.125(3) Uani 1 1 d . . .
H97 H -0.4424 0.4115 1.0679 0.150 Uiso 1 1 calc R . .
C69 C 0.4320(5) -0.1491(4) 0.7260(3) 0.1014(19) Uani 1 1 d . . .
H69 H 0.4451 -0.2017 0.7182 0.122 Uiso 1 1 calc R . .
O2 O 0.39124(16) 0.39944(15) 0.60926(10) 0.0464(5) Uani 1 1 d . . .
C43 C -0.0402(2) 0.0872(2) 0.70048(15) 0.0458(7) Uani 1 1 d . . .
C12 C 0.3968(3) 0.4789(2) 0.58696(14) 0.0468(7) Uani 1 1 d . . .
C7 C 0.3070(3) 0.5514(2) 0.57367(14) 0.0462(7) Uani 1 1 d . . .
C8 C 0.3082(3) 0.6331(3) 0.55089(17) 0.0594(9) Uani 1 1 d . . .
H8 H 0.2501 0.6828 0.5416 0.071 Uiso 1 1 calc R . .
C11 C 0.4841(3) 0.4857(3) 0.57795(18) 0.0582(9) Uani 1 1 d . . .
H11 H 0.5428 0.4365 0.5868 0.070 Uiso 1 1 calc R . .
C9 C 0.3965(4) 0.6400(3) 0.5420(2) 0.0699(12) Uani 1 1 d . . .
H9 H 0.3968 0.6945 0.5268 0.084 Uiso 1 1 calc R . .
C10 C 0.4821(3) 0.5679(3) 0.5554(2) 0.0683(11) Uani 1 1 d . . .
H10 H 0.5403 0.5738 0.5492 0.082 Uiso 1 1 calc R . .
C86 C 0.1766(4) 0.6435(3) 0.7458(2) 0.0734(13) Uani 1 1 d . . .
H86A H 0.2198 0.6445 0.7738 0.110 Uiso 1 1 calc R . .
H86B H 0.1320 0.7018 0.7263 0.110 Uiso 1 1 calc R . .
H86C H 0.2137 0.6162 0.7168 0.110 Uiso 1 1 calc R . .
C3 C -0.0466(5) 0.8113(4) 0.5228(3) 0.105(2) Uani 1 1 d . . .
H3 H -0.0939 0.8675 0.5076 0.127 Uiso 1 1 calc R . .
B2 B 0.4411(6) 0.2405(7) 0.4351(5) 0.115(3) Uani 1 1 d . . .
Cl6 Cl 0.6140(3) 0.0041(3) 0.83490(15) 0.1965(14) Uani 1 1 d . . .
F6 F 0.4638(5) 0.2508(5) 0.4843(2) 0.184(3) Uani 1 1 d U . .
F5 F 0.3737(5) 0.2116(4) 0.4443(4) 0.205(3) Uani 1 1 d . . .
F1 F 0.1288(6) 0.2573(5) 1.1101(3) 0.232(4) Uani 1 1 d . . .
F7 F 0.3968(6) 0.3256(6) 0.3982(4) 0.240(4) Uani 1 1 d . . .
F8 F 0.5133(6) 0.2061(8) 0.4078(4) 0.297(5) Uani 1 1 d . . .
C106 C 0.6963(9) -0.0875(8) 0.8068(6) 0.183(4) Uani 1 1 d U . .
H10A H 0.7358 -0.1353 0.8398 0.220 Uiso 1 1 calc R . .
H10B H 0.6581 -0.1075 0.7877 0.220 Uiso 1 1 calc R . .
Cl5 Cl 0.7691(3) -0.0576(2) 0.75793(16) 0.1968(14) Uani 1 1 d . . .
Cl2 Cl 0.3281(6) 0.0246(5) 0.4991(3) 0.400(5) Uani 1 1 d U . .
F4 F 0.2019(14) 0.2646(15) 1.0402(6) 0.531(16) Uani 1 1 d . . .
F2 F 0.0569(10) 0.3252(6) 1.0344(6) 0.346(7) Uani 1 1 d U . .
C109 C 0.4003(9) -0.0024(10) 0.4479(5) 0.205(6) Uani 1 1 d . . .
H10C H 0.4321 0.0366 0.4357 0.246 Uiso 1 1 calc R . .
H10D H 0.4500 -0.0610 0.4632 0.246 Uiso 1 1 calc R . .
Cl1 Cl 0.3388(7) 0.0027(6) 0.3918(3) 0.411(6) Uani 1 1 d . . .
C105 C 0.3105(10) 0.3528(8) 1.1042(6) 0.205(5) Uani 1 1 d U . .
H10E H 0.2680 0.3255 1.1003 0.246 Uiso 1 1 calc R . .
H10F H 0.3190 0.3826 1.0645 0.246 Uiso 1 1 calc R . .
Cl7 Cl 0.2522(2) 0.42877(19) 1.14092(15) 0.1646(10) Uani 1 1 d . . .
Cl10 Cl -0.1223(3) 0.5752(2) 0.68438(15) 0.1879(12) Uani 1 1 d . . .
Cl8 Cl 0.4190(3) 0.2739(2) 1.1336(2) 0.2308(17) Uani 1 1 d . . .
Cl9 Cl -0.1959(5) 0.7351(3) 0.7178(2) 0.278(2) Uani 1 1 d . . .
C107 C 0.7374(7) 0.1386(5) 0.4084(5) 0.142(3) Uani 1 1 d . . .
H10I H 0.6756 0.1578 0.4263 0.170 Uiso 1 1 calc R . .
H10J H 0.7456 0.0884 0.3954 0.170 Uiso 1 1 calc R . .
C108 C -0.2269(10) 0.6704(12) 0.6867(8) 0.257(8) Uani 1 1 d . . .
H10G H -0.2562 0.7026 0.6468 0.308 Uiso 1 1 calc R . .
H10H H -0.2743 0.6542 0.7100 0.308 Uiso 1 1 calc R . .
Cl3 Cl 0.73668(17) 0.22122(13) 0.34762(12) 0.1424(8) Uani 1 1 d . . .
Cl4 Cl 0.8295(3) 0.1100(3) 0.46015(14) 0.2142(16) Uani 1 1 d . . .
F3 F 0.1257(5) 0.2023(4) 1.0333(3) 0.194(3) Uani 1 1 d . . .
B1 B 0.1382(8) 0.2594(7) 1.0550(5) 0.120(3) Uiso 1 1 d . . .


_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 2.105(3) . ?
Cu1 N2 2.144(2) . ?
Cu1 P1 2.2473(10) . ?
Cu1 P2 2.3096(10) . ?
Cu2 N4 2.103(2) . ?
Cu2 N3 2.206(3) . ?
Cu2 P4 2.2596(10) . ?
Cu2 P3 2.2998(10) . ?
P2 C24 1.828(3) . ?
P2 C25 1.831(3) . ?
P2 C31 1.833(3) . ?
P4 C42 1.829(3) . ?
P4 C43 1.830(3) . ?
P4 C49 1.838(3) . ?
P1 C13 1.820(4) . ?
P1 C7 1.823(3) . ?
P1 C6 1.829(4) . ?
P3 C67 1.815(4) . ?
P3 C61 1.827(4) . ?
P3 C60 1.835(3) . ?
N2 C80 1.332(4) . ?
N2 C79 1.369(4) . ?
N5 C80 1.352(4) . ?
N5 N3 1.371(3) . ?
N5 C87 1.444(3) . ?
N4 C74 1.337(4) . ?
N4 C78 1.366(4) . ?
N3 C79 1.327(3) . ?
N1 C85 1.350(4) . ?
N1 C81 1.351(4) . ?
C78 C77 1.376(4) . ?
C78 C79 1.461(4) . ?
O1 C48 1.392(5) . ?
O1 C55 1.392(4) . ?
C42 C41 1.382(5) . ?
C42 C37 1.399(5) . ?
C77 C76 1.382(5) . ?
C87 C88 1.380(5) . ?
C87 C92 1.384(5) . ?
C80 C81 1.483(4) . ?
C31 C36 1.393(5) . ?
C31 C32 1.397(5) . ?
C32 C33 1.383(5) . ?
C24 C19 1.400(5) . ?
C24 C23 1.407(5) . ?
C54 C49 1.372(5) . ?
C54 C53 1.391(5) . ?
C49 C50 1.401(5) . ?
C89 C90 1.385(5) . ?
C89 C88 1.401(4) . ?
C74 C75 1.401(4) . ?
C74 C73 1.504(5) . ?
C92 C91 1.389(4) . ?
C13 C14 1.389(5) . ?
C13 C18 1.390(5) . ?
C25 C30 1.389(5) . ?
C25 C26 1.401(5) . ?
N6 C93 1.386(5) . ?
N6 C104 1.403(5) . ?
N6 C90 1.426(4) . ?
C36 C35 1.397(5) . ?
C90 C91 1.381(5) . ?
C30 C29 1.397(5) . ?
C60 C59 1.396(5) . ?
C60 C55 1.400(6) . ?
C14 C15 1.392(6) . ?
C19 C20 1.389(5) . ?
C19 O2 1.398(4) . ?
C75 C76 1.368(5) . ?
C48 C47 1.385(5) . ?
C48 C43 1.394(5) . ?
C61 C66 1.379(6) . ?
C61 C62 1.388(6) . ?
C41 C40 1.397(5) . ?
C104 C103 1.390(6) . ?
C104 C99 1.407(5) . ?
C37 C38 1.383(6) . ?
C23 C22 1.374(6) . ?
C53 C52 1.379(7) . ?
C6 C1 1.375(6) . ?
C6 C5 1.405(5) . ?
C55 C56 1.385(5) . ?
C103 C102 1.397(5) . ?
C85 C84 1.391(6) . ?
C85 C86 1.491(5) . ?
C67 C68 1.378(6) . ?
C67 C72 1.404(6) . ?
C81 C82 1.374(5) . ?
C17 C16 1.371(7) . ?
C17 C18 1.406(6) . ?
C50 C51 1.390(6) . ?
C66 C65 1.388(7) . ?
C26 C27 1.400(5) . ?
C82 C83 1.384(6) . ?
C33 C34 1.387(6) . ?
C99 C100 1.391(6) . ?
C99 C98 1.428(7) . ?
C5 C4 1.386(6) . ?
C93 C94 1.386(7) . ?
C93 C98 1.408(6) . ?
C29 C28 1.386(7) . ?
C20 C21 1.379(7) . ?
C35 C34 1.375(6) . ?
C84 C83 1.362(7) . ?
C102 C101 1.378(7) . ?
C44 C45 1.388(6) . ?
C44 C43 1.404(5) . ?
C15 C16 1.380(7) . ?
C47 C46 1.387(7) . ?
C39 C40 1.379(6) . ?
C39 C38 1.384(7) . ?
C22 C21 1.378(7) . ?
C59 C58 1.376(6) . ?
C56 C57 1.381(7) . ?
C98 C97 1.412(7) . ?
C100 C101 1.394(8) . ?
C62 C63 1.385(7) . ?
C27 C28 1.345(7) . ?
C45 C46 1.371(7) . ?
C94 C95 1.387(7) . ?
C52 C51 1.366(7) . ?
C4 C3 1.364(9) . ?
C63 C64 1.364(9) . ?
C57 C58 1.380(7) . ?
C72 C71 1.385(7) . ?
C1 C2 1.393(7) . ?
C65 C64 1.379(9) . ?
C68 C69 1.391(7) . ?
C70 C71 1.367(9) . ?
C70 C69 1.368(10) . ?
C2 C3 1.391(9) . ?
C96 C97 1.364(10) . ?
C96 C95 1.378(9) . ?
O2 C12 1.390(4) . ?
C12 C11 1.380(5) . ?
C12 C7 1.401(5) . ?
C7 C8 1.399(5) . ?
C8 C9 1.394(6) . ?
C11 C10 1.387(6) . ?
C9 C10 1.360(7) . ?
B2 F8 1.250(9) . ?
B2 F6 1.300(11) . ?
B2 F5 1.305(9) . ?
B2 F7 1.401(12) . ?
Cl6 C106 1.847(13) . ?
F1 B1 1.284(12) . ?
C106 Cl5 1.685(13) . ?
Cl2 C109 1.615(12) . ?
F4 B1 1.042(12) . ?
F2 B1 1.289(13) . ?
C109 Cl1 1.613(12) . ?
C105 Cl8 1.674(13) . ?
C105 Cl7 1.695(12) . ?
Cl10 C108 1.776(15) . ?
Cl9 C108 1.725(14) . ?
C107 Cl4 1.710(10) . ?
C107 Cl3 1.736(9) . ?
F3 B1 1.323(12) . ?

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 N2 79.04(10) . . ?
N1 Cu1 P1 125.45(8) . . ?
N2 Cu1 P1 117.52(7) . . ?
N1 Cu1 P2 106.33(8) . . ?
N2 Cu1 P2 102.03(7) . . ?
P1 Cu1 P2 118.22(3) . . ?
N4 Cu2 N3 77.98(9) . . ?
N4 Cu2 P4 122.38(8) . . ?
N3 Cu2 P4 110.53(7) . . ?
N4 Cu2 P3 108.97(7) . . ?
N3 Cu2 P3 120.21(8) . . ?
P4 Cu2 P3 113.05(3) . . ?
C24 P2 C25 103.80(16) . . ?
C24 P2 C31 102.23(15) . . ?
C25 P2 C31 106.21(16) . . ?
C24 P2 Cu1 120.24(12) . . ?
C25 P2 Cu1 101.86(11) . . ?
C31 P2 Cu1 120.61(11) . . ?
C42 P4 C43 102.63(16) . . ?
C42 P4 C49 105.98(15) . . ?
C43 P4 C49 103.27(15) . . ?
C42 P4 Cu2 115.57(11) . . ?
C43 P4 Cu2 116.15(11) . . ?
C49 P4 Cu2 111.92(11) . . ?
C13 P1 C7 107.56(16) . . ?
C13 P1 C6 101.36(17) . . ?
C7 P1 C6 103.38(16) . . ?
C13 P1 Cu1 112.95(11) . . ?
C7 P1 Cu1 108.67(12) . . ?
C6 P1 Cu1 121.79(13) . . ?
C67 P3 C61 103.64(18) . . ?
C67 P3 C60 105.01(18) . . ?
C61 P3 C60 101.52(17) . . ?
C67 P3 Cu2 110.67(13) . . ?
C61 P3 Cu2 120.90(12) . . ?
C60 P3 Cu2 113.49(12) . . ?
C80 N2 C79 103.9(2) . . ?
C80 N2 Cu1 110.71(19) . . ?
C79 N2 Cu1 145.41(19) . . ?
C80 N5 N3 109.0(2) . . ?
C80 N5 C87 130.1(3) . . ?
N3 N5 C87 119.9(2) . . ?
C74 N4 C78 117.4(3) . . ?
C74 N4 Cu2 127.2(2) . . ?
C78 N4 Cu2 114.27(19) . . ?
C79 N3 N5 103.7(2) . . ?
C79 N3 Cu2 110.10(19) . . ?
N5 N3 Cu2 146.18(18) . . ?
C85 N1 C81 118.5(3) . . ?
C85 N1 Cu1 125.5(2) . . ?
C81 N1 Cu1 116.0(2) . . ?
N4 C78 C77 123.2(3) . . ?
N4 C78 C79 114.6(2) . . ?
C77 C78 C79 122.0(3) . . ?
C48 O1 C55 120.4(3) . . ?
N3 C79 N2 113.4(2) . . ?
N3 C79 C78 120.5(3) . . ?
N2 C79 C78 126.0(2) . . ?
C41 C42 C37 119.1(3) . . ?
C41 C42 P4 124.1(3) . . ?
C37 C42 P4 116.7(3) . . ?
C78 C77 C76 118.8(3) . . ?
C88 C87 C92 122.4(3) . . ?
C88 C87 N5 120.3(3) . . ?
C92 C87 N5 117.3(3) . . ?
N2 C80 N5 109.9(3) . . ?
N2 C80 C81 121.4(3) . . ?
N5 C80 C81 128.6(3) . . ?
C36 C31 C32 119.0(3) . . ?
C36 C31 P2 117.1(3) . . ?
C32 C31 P2 123.8(2) . . ?
C33 C32 C31 120.7(3) . . ?
C19 C24 C23 116.2(3) . . ?
C19 C24 P2 121.8(3) . . ?
C23 C24 P2 122.0(3) . . ?
C49 C54 C53 121.5(4) . . ?
C54 C49 C50 119.1(3) . . ?
C54 C49 P4 117.7(2) . . ?
C50 C49 P4 123.0(3) . . ?
C90 C89 C88 120.0(3) . . ?
N4 C74 C75 121.7(3) . . ?
N4 C74 C73 117.4(3) . . ?
C75 C74 C73 120.9(3) . . ?
C87 C92 C91 118.5(3) . . ?
C14 C13 C18 118.7(3) . . ?
C14 C13 P1 116.8(3) . . ?
C18 C13 P1 124.5(3) . . ?
C30 C25 C26 119.1(3) . . ?
C30 C25 P2 118.1(3) . . ?
C26 C25 P2 121.8(3) . . ?
C93 N6 C104 109.2(3) . . ?
C93 N6 C90 125.7(3) . . ?
C104 N6 C90 124.7(3) . . ?
C87 C88 C89 118.2(3) . . ?
C31 C36 C35 120.0(4) . . ?
C91 C90 C89 120.6(3) . . ?
C91 C90 N6 119.7(3) . . ?
C89 C90 N6 119.7(3) . . ?
C25 C30 C29 120.3(4) . . ?
C59 C60 C55 117.7(3) . . ?
C59 C60 P3 123.2(3) . . ?
C55 C60 P3 118.9(3) . . ?
C13 C14 C15 121.3(4) . . ?
C20 C19 O2 117.6(3) . . ?
C20 C19 C24 122.5(4) . . ?
O2 C19 C24 119.8(3) . . ?
C76 C75 C74 120.1(3) . . ?
C47 C48 O1 119.3(3) . . ?
C47 C48 C43 122.1(4) . . ?
O1 C48 C43 118.3(3) . . ?
C66 C61 C62 118.2(4) . . ?
C66 C61 P3 119.1(3) . . ?
C62 C61 P3 122.6(3) . . ?
C42 C41 C40 120.0(4) . . ?
C75 C76 C77 118.7(3) . . ?
C103 C104 N6 129.3(3) . . ?
C103 C104 C99 122.5(4) . . ?
N6 C104 C99 108.1(4) . . ?
C38 C37 C42 120.6(4) . . ?
C22 C23 C24 121.8(4) . . ?
C52 C53 C54 119.0(4) . . ?
C1 C6 C5 119.0(4) . . ?
C1 C6 P1 120.1(3) . . ?
C5 C6 P1 120.9(3) . . ?
C56 C55 O1 122.9(4) . . ?
C56 C55 C60 121.9(4) . . ?
O1 C55 C60 115.2(3) . . ?
C90 C91 C92 120.3(3) . . ?
C104 C103 C102 117.3(4) . . ?
N1 C85 C84 120.4(3) . . ?
N1 C85 C86 117.9(3) . . ?
C84 C85 C86 121.7(4) . . ?
C68 C67 C72 117.5(4) . . ?
C68 C67 P3 124.6(3) . . ?
C72 C67 P3 117.8(3) . . ?
N1 C81 C82 122.8(3) . . ?
N1 C81 C80 112.9(3) . . ?
C82 C81 C80 124.3(3) . . ?
C16 C17 C18 120.1(4) . . ?
C51 C50 C49 119.0(4) . . ?
C61 C66 C65 121.5(5) . . ?
C27 C26 C25 119.2(4) . . ?
C81 C82 C83 118.7(4) . . ?
C32 C33 C34 119.8(4) . . ?
C100 C99 C104 118.7(5) . . ?
C100 C99 C98 134.3(4) . . ?
C104 C99 C98 106.9(3) . . ?
C4 C5 C6 119.6(5) . . ?
N6 C93 C94 129.7(4) . . ?
N6 C93 C98 107.7(4) . . ?
C94 C93 C98 122.5(4) . . ?
C28 C29 C30 119.7(4) . . ?
C13 C18 C17 120.0(4) . . ?
C21 C20 C19 118.9(4) . . ?
C34 C35 C36 120.2(4) . . ?
C83 C84 C85 120.8(4) . . ?
C101 C102 C103 121.2(5) . . ?
C45 C44 C43 120.6(4) . . ?
C16 C15 C14 119.3(4) . . ?
C48 C47 C46 118.5(4) . . ?
C35 C34 C33 120.3(4) . . ?
C40 C39 C38 119.8(4) . . ?
C17 C16 C15 120.6(4) . . ?
C23 C22 C21 120.1(4) . . ?
C37 C38 C39 119.9(4) . . ?
C58 C59 C60 120.6(4) . . ?
C57 C56 C55 118.6(4) . . ?
C93 C98 C97 118.6(5) . . ?
C93 C98 C99 108.1(3) . . ?
C97 C98 C99 133.3(5) . . ?
C99 C100 C101 119.2(4) . . ?
C39 C40 C41 120.5(4) . . ?
C63 C62 C61 120.6(5) . . ?
C28 C27 C26 121.3(4) . . ?
C27 C28 C29 120.4(4) . . ?
C46 C45 C44 120.0(4) . . ?
C93 C94 C95 116.9(5) . . ?
C45 C46 C47 121.2(4) . . ?
C51 C52 C53 120.3(4) . . ?
C3 C4 C5 121.3(5) . . ?
C64 C63 C62 120.2(5) . . ?
C52 C51 C50 121.1(4) . . ?
C58 C57 C56 120.7(4) . . ?
C59 C58 C57 120.4(4) . . ?
C71 C72 C67 120.9(5) . . ?
C102 C101 C100 121.1(4) . . ?
C22 C21 C20 120.4(4) . . ?
C84 C83 C82 118.7(4) . . ?
C6 C1 C2 120.6(5) . . ?
C64 C65 C66 119.1(5) . . ?
C67 C68 C69 121.1(5) . . ?
C71 C70 C69 119.8(5) . . ?
C3 C2 C1 120.0(6) . . ?
C63 C64 C65 120.4(5) . . ?
C97 C96 C95 122.3(5) . . ?
C70 C71 C72 120.3(6) . . ?
C96 C95 C94 121.3(6) . . ?
C96 C97 C98 118.3(5) . . ?
C70 C69 C68 120.4(6) . . ?
C12 O2 C19 117.2(3) . . ?
C48 C43 C44 117.6(3) . . ?
C48 C43 P4 119.2(3) . . ?
C44 C43 P4 123.2(3) . . ?
C11 C12 O2 122.5(3) . . ?
C11 C12 C7 122.5(3) . . ?
O2 C12 C7 115.0(3) . . ?
C8 C7 C12 117.4(3) . . ?
C8 C7 P1 122.9(3) . . ?
C12 C7 P1 118.6(2) . . ?
C9 C8 C7 120.1(4) . . ?
C12 C11 C10 118.2(4) . . ?
C10 C9 C8 120.6(4) . . ?
C9 C10 C11 121.2(4) . . ?
C4 C3 C2 119.3(5) . . ?
F8 B2 F6 113.4(9) . . ?
F8 B2 F5 120.4(10) . . ?
F6 B2 F5 108.9(8) . . ?
F8 B2 F7 102.6(10) . . ?
F6 B2 F7 103.4(9) . . ?
F5 B2 F7 106.3(8) . . ?
Cl5 C106 Cl6 110.9(6) . . ?
Cl1 C109 Cl2 109.4(8) . . ?
Cl8 C105 Cl7 117.9(8) . . ?
Cl4 C107 Cl3 110.9(5) . . ?
Cl9 C108 Cl10 110.4(7) . . ?
F4 B1 F1 112.2(13) . . ?
F4 B1 F2 117.5(17) . . ?
F1 B1 F2 97.2(10) . . ?
F4 B1 F3 109.1(13) . . ?
F1 B1 F3 121.4(10) . . ?
F2 B1 F3 98.6(9) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.095
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.087
