# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_bn346
_database_code_depnum_ccdc_archive 'CCDC 899318'
_audit_update_record             
;
2015-05-03 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H50 Cl0 Cu2 F0 N6 P2'
_chemical_formula_sum            'C54 H50 Cl0 Cu2 F0 N6 P2'
_chemical_formula_weight         972.02

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'
N N 0.0061 0.0033 '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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   26.589(1)
_cell_length_b                   17.564(1)
_cell_length_c                   29.171(1)
_cell_angle_alpha                90
_cell_angle_beta                 106.352(2)
_cell_angle_gamma                90
_cell_volume                     13072.1(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      27.16

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4032
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            25063
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.1335
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         27.16
_reflns_number_total             14411
_reflns_number_gt                6337
_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)+(0.1484P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14411
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1636
_refine_ls_R_factor_gt           0.0864
_refine_ls_wR_factor_ref         0.2523
_refine_ls_wR_factor_gt          0.2221
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_restrained_S_all      0.895
_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 0.19602(3) 0.07718(4) 0.61334(2) 0.0551(2) Uani 1 1 d . . .
Cu2 Cu 0.16928(3) 0.17473(4) 0.66705(2) 0.0584(2) Uani 1 1 d . . .
P1 P 0.19327(6) 0.20923(8) 0.60050(5) 0.0589(4) Uani 1 1 d . . .
P2 P 0.11621(6) 0.02349(8) 0.59507(4) 0.0521(4) Uani 1 1 d . . .
N1 N 0.2374(2) 0.0726(3) 0.56415(16) 0.0671(14) Uani 1 1 d . . .
N2 N 0.1286(2) 0.2738(3) 0.65594(19) 0.0687(13) Uani 1 1 d . . .
N3 N 0.1365(2) 0.1019(3) 0.70390(15) 0.0677(14) Uani 1 1 d . . .
N4 N 0.1292(2) -0.0021(3) 0.50173(15) 0.0593(12) Uani 1 1 d . . .
N100 N 0.24577(19) 0.0323(3) 0.67076(17) 0.0619(12) Uani 1 1 d . . .
N200 N 0.2357(2) 0.2005(3) 0.72117(16) 0.0636(13) Uani 1 1 d . . .
C1 C 0.1927(3) 0.1896(4) 0.53894(19) 0.073(2) Uani 1 1 d . . .
C2 C 0.1566(3) 0.2316(4) 0.5073(2) 0.0747(19) Uani 1 1 d . . .
C3 C 0.1421(3) 0.2273(5) 0.4540(2) 0.098(3) Uani 1 1 d . . .
H3A H 0.1668 0.2574 0.4427 0.118 Uiso 1 1 calc R . .
H3B H 0.1451 0.1749 0.4446 0.118 Uiso 1 1 calc R . .
C4 C 0.0888(4) 0.2544(9) 0.4307(3) 0.154(5) Uani 1 1 d . . .
H4A H 0.0823 0.2536 0.3963 0.184 Uiso 1 1 calc R . .
H4B H 0.0634 0.2213 0.4389 0.184 Uiso 1 1 calc R . .
C5 C 0.0833(5) 0.3286(6) 0.4459(3) 0.166(5) Uani 1 1 d . . .
H5A H 0.0506 0.3493 0.4261 0.199 Uiso 1 1 calc R . .
H5B H 0.1115 0.3594 0.4407 0.199 Uiso 1 1 calc R . .
C6 C 0.0839(3) 0.3369(4) 0.5034(3) 0.119(3) Uani 1 1 d . . .
H6A H 0.0904 0.3892 0.5141 0.143 Uiso 1 1 calc R . .
H6B H 0.0507 0.3206 0.5078 0.143 Uiso 1 1 calc R . .
C7 C 0.1292(3) 0.2841(4) 0.5310(2) 0.088(3) Uani 1 1 d . . .
C8 C 0.1434(2) 0.2803(3) 0.5801(2) 0.0681(17) Uani 1 1 d . . .
C9 C 0.1225(3) 0.3154(4) 0.6150(3) 0.086(2) Uani 1 1 d . . .
C10 C 0.0995(3) 0.3885(5) 0.6111(4) 0.098(2) Uani 1 1 d . . .
H10 H 0.0980 0.4177 0.5842 0.117 Uiso 1 1 calc R . .
C11 C 0.0806(3) 0.4158(5) 0.6436(4) 0.108(3) Uani 1 1 d . . .
H11 H 0.0651 0.4637 0.6394 0.130 Uiso 1 1 calc R . .
C12 C 0.0832(3) 0.3733(5) 0.6863(4) 0.107(3) Uani 1 1 d . . .
H12 H 0.0684 0.3910 0.7096 0.129 Uiso 1 1 calc R . .
C13 C 0.1095(3) 0.3033(4) 0.6903(3) 0.093(2) Uani 1 1 d . . .
H13 H 0.1141 0.2757 0.7184 0.111 Uiso 1 1 calc R . .
C14 C 0.2277(3) 0.1290(4) 0.5303(2) 0.0741(19) Uani 1 1 d . . .
C15 C 0.2483(3) 0.1258(5) 0.4916(2) 0.085(2) Uani 1 1 d . . .
H15 H 0.2406 0.1638 0.4685 0.102 Uiso 1 1 calc R . .
C16 C 0.2798(4) 0.0669(7) 0.4878(3) 0.111(3) Uani 1 1 d . . .
H16 H 0.2942 0.0647 0.4622 0.133 Uiso 1 1 calc R . .
C17 C 0.2905(3) 0.0101(5) 0.5219(3) 0.096(2) Uani 1 1 d . . .
H17 H 0.3121 -0.0306 0.5198 0.116 Uiso 1 1 calc R . .
C18 C 0.2681(3) 0.0154(5) 0.5592(2) 0.0816(19) Uani 1 1 d . . .
H18 H 0.2749 -0.0231 0.5820 0.098 Uiso 1 1 calc R . .
C19 C 0.2553(2) 0.2593(3) 0.62541(17) 0.0592(15) Uani 1 1 d . . .
C20 C 0.2552(2) 0.3393(3) 0.62931(17) 0.0583(14) Uani 1 1 d . . .
H20 H 0.2241 0.3665 0.6186 0.070 Uiso 1 1 calc R . .
C21 C 0.3022(3) 0.3771(4) 0.64939(19) 0.0732(18) Uani 1 1 d . . .
H21 H 0.3031 0.4299 0.6514 0.088 Uiso 1 1 calc R . .
C22 C 0.3474(3) 0.3352(5) 0.6663(2) 0.084(2) Uani 1 1 d . . .
H22 H 0.3788 0.3601 0.6804 0.101 Uiso 1 1 calc R . .
C23 C 0.3469(3) 0.2574(4) 0.6626(2) 0.080(2) Uani 1 1 d . . .
H23 H 0.3779 0.2300 0.6736 0.095 Uiso 1 1 calc R . .
C24 C 0.2998(2) 0.2194(4) 0.6422(2) 0.0729(18) Uani 1 1 d . . .
H24 H 0.2993 0.1666 0.6403 0.088 Uiso 1 1 calc R . .
C31 C 0.0765(2) 0.0657(3) 0.62891(17) 0.0562(14) Uani 1 1 d . . .
C32 C 0.0367(2) 0.1063(3) 0.60051(19) 0.0598(15) Uani 1 1 d . . .
C33 C 0.0006(2) 0.1579(4) 0.6179(2) 0.0685(16) Uani 1 1 d . . .
H33A H -0.0266 0.1276 0.6254 0.082 Uiso 1 1 calc R . .
H33B H 0.0203 0.1834 0.6469 0.082 Uiso 1 1 calc R . .
C34 C -0.0242(4) 0.2159(6) 0.5811(3) 0.131(3) Uani 1 1 d . . .
H34A H -0.0528 0.2391 0.5906 0.157 Uiso 1 1 calc R . .
H34B H 0.0015 0.2554 0.5820 0.157 Uiso 1 1 calc R . .
C35 C -0.0434(3) 0.1921(5) 0.5344(3) 0.104(3) Uani 1 1 d . . .
H35A H -0.0541 0.2369 0.5147 0.125 Uiso 1 1 calc R . .
H35B H -0.0747 0.1622 0.5320 0.125 Uiso 1 1 calc R . .
C36 C -0.0072(2) 0.1450(3) 0.51268(19) 0.0618(15) Uani 1 1 d . . .
H36A H -0.0284 0.1105 0.4891 0.074 Uiso 1 1 calc R . .
H36B H 0.0105 0.1792 0.4962 0.074 Uiso 1 1 calc R . .
C37 C 0.0333(2) 0.0996(3) 0.54833(17) 0.0508(13) Uani 1 1 d . . .
C38 C 0.0707(2) 0.0546(3) 0.53917(17) 0.0536(14) Uani 1 1 d . . .
C39 C 0.0847(2) 0.0356(3) 0.49504(17) 0.0534(14) Uani 1 1 d . . .
C40 C 0.0536(2) 0.0576(4) 0.44885(18) 0.0672(16) Uani 1 1 d . . .
H40 H 0.0222 0.0839 0.4442 0.081 Uiso 1 1 calc R . .
C41 C 0.0732(3) 0.0373(4) 0.4107(2) 0.081(2) Uani 1 1 d . . .
H41 H 0.0539 0.0498 0.3798 0.097 Uiso 1 1 calc R . .
C42 C 0.1188(3) 0.0004(4) 0.4172(2) 0.0690(17) Uani 1 1 d . . .
H42 H 0.1319 -0.0116 0.3917 0.083 Uiso 1 1 calc R . .
C43 C 0.1455(3) -0.0191(3) 0.4640(2) 0.0681(16) Uani 1 1 d . . .
H43 H 0.1768 -0.0458 0.4691 0.082 Uiso 1 1 calc R . .
C44 C 0.0913(3) 0.0648(3) 0.68177(18) 0.0657(17) Uani 1 1 d . . .
C45 C 0.0621(3) 0.0301(5) 0.7074(2) 0.104(3) Uani 1 1 d . . .
H45 H 0.0305 0.0069 0.6917 0.125 Uiso 1 1 calc R . .
C46 C 0.0803(5) 0.0295(6) 0.7579(3) 0.154(5) Uani 1 1 d . . .
H46 H 0.0608 0.0060 0.7758 0.185 Uiso 1 1 calc R . .
C47 C 0.1247(4) 0.0627(5) 0.7787(2) 0.125(4) Uani 1 1 d . . .
H47 H 0.1375 0.0614 0.8119 0.150 Uiso 1 1 calc R . .
C48 C 0.1538(3) 0.1006(4) 0.7519(2) 0.090(2) Uani 1 1 d . . .
H48 H 0.1850 0.1249 0.7674 0.107 Uiso 1 1 calc R . .
C49 C 0.1097(2) -0.0806(3) 0.60074(17) 0.0590(15) Uani 1 1 d . . .
C50 C 0.0723(2) -0.1103(3) 0.62096(17) 0.0569(14) Uani 1 1 d . . .
H50 H 0.0511 -0.0782 0.6328 0.068 Uiso 1 1 calc R . .
C51 C 0.0674(2) -0.1891(4) 0.62295(19) 0.0651(16) Uani 1 1 d . . .
H51 H 0.0420 -0.2101 0.6354 0.078 Uiso 1 1 calc R . .
C52 C 0.1002(3) -0.2367(4) 0.60655(19) 0.0699(17) Uani 1 1 d . . .
H52 H 0.0967 -0.2893 0.6077 0.084 Uiso 1 1 calc R . .
C53 C 0.1381(3) -0.2048(4) 0.5885(2) 0.0683(16) Uani 1 1 d . . .
H53 H 0.1608 -0.2364 0.5781 0.082 Uiso 1 1 calc R . .
C54 C 0.1430(2) -0.1278(3) 0.58560(18) 0.0609(15) Uani 1 1 d . . .
H54 H 0.1688 -0.1073 0.5734 0.073 Uiso 1 1 calc R . .
C100 C 0.2669(2) 0.0037(3) 0.7049(2) 0.0635(16) Uani 1 1 d . . .
C101 C 0.2930(3) -0.0384(4) 0.7490(2) 0.081(2) Uani 1 1 d . . .
H10A H 0.2923 -0.0083 0.7767 0.098 Uiso 1 1 calc R . .
H10B H 0.3293 -0.0478 0.7503 0.098 Uiso 1 1 calc R . .
C102 C 0.2654(2) -0.1129(3) 0.74984(18) 0.0617(15) Uani 1 1 d . . .
H10C H 0.2910 -0.1518 0.7493 0.074 Uiso 1 1 calc R . .
H10D H 0.2598 -0.1157 0.7813 0.074 Uiso 1 1 calc R . .
C103 C 0.2206(2) -0.1371(3) 0.71966(19) 0.0593(14) Uani 1 1 d . . .
H10E H 0.2256 -0.1333 0.6881 0.071 Uiso 1 1 calc R . .
H10F H 0.1945 -0.0992 0.7209 0.071 Uiso 1 1 calc R . .
C104 C 0.1948(3) -0.2131(4) 0.7209(2) 0.0790(19) Uani 1 1 d . . .
H10G H 0.1642 -0.2069 0.7325 0.095 Uiso 1 1 calc R . .
H10H H 0.1836 -0.2347 0.6891 0.095 Uiso 1 1 calc R . .
C105 C 0.2669(2) 0.2361(3) 0.74690(19) 0.0618(15) 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 N100 1.982(5) . ?
Cu1 N1 2.041(5) . ?
Cu1 P2 2.2449(16) . ?
Cu1 P1 2.3473(17) . ?
Cu1 Cu2 2.5538(11) . ?
Cu2 N3 2.021(4) . ?
Cu2 N2 2.026(5) . ?
Cu2 N200 2.061(5) . ?
Cu2 P1 2.2891(16) . ?
P1 C8 1.797(6) . ?
P1 C1 1.824(6) . ?
P1 C19 1.830(5) . ?
P2 C31 1.796(6) . ?
P2 C38 1.820(5) . ?
P2 C49 1.848(6) . ?
N1 C18 1.328(9) . ?
N1 C14 1.370(8) . ?
N2 C13 1.349(10) . ?
N2 C9 1.371(8) . ?
N3 C48 1.344(7) . ?
N3 C44 1.359(7) . ?
N4 C39 1.322(7) . ?
N4 C43 1.324(7) . ?
N100 C100 1.117(6) . ?
N200 C105 1.137(7) . ?
C1 C2 1.347(9) . ?
C1 C14 1.482(10) . ?
C2 C7 1.465(11) . ?
C2 C3 1.495(8) . ?
C3 C4 1.469(12) . ?
C4 C5 1.396(15) . ?
C5 C6 1.679(15) . ?
C6 C7 1.554(10) . ?
C7 C8 1.377(9) . ?
C8 C9 1.426(10) . ?
C9 C10 1.413(11) . ?
C10 C11 1.283(12) . ?
C11 C12 1.436(12) . ?
C12 C13 1.403(11) . ?
C14 C15 1.387(10) . ?
C15 C16 1.356(12) . ?
C16 C17 1.382(12) . ?
C17 C18 1.382(10) . ?
C19 C24 1.343(8) . ?
C19 C20 1.410(8) . ?
C20 C21 1.390(8) . ?
C21 C22 1.377(10) . ?
C22 C23 1.370(10) . ?
C23 C24 1.395(8) . ?
C31 C32 1.350(8) . ?
C31 C44 1.480(7) . ?
C32 C37 1.504(7) . ?
C32 C33 1.507(8) . ?
C33 C34 1.491(10) . ?
C34 C35 1.379(11) . ?
C35 C36 1.536(10) . ?
C36 C37 1.498(7) . ?
C37 C38 1.355(8) . ?
C38 C39 1.475(8) . ?
C39 C40 1.422(7) . ?
C40 C41 1.401(9) . ?
C41 C42 1.340(9) . ?
C42 C43 1.394(8) . ?
C44 C45 1.362(8) . ?
C45 C46 1.415(9) . ?
C46 C47 1.304(11) . ?
C47 C48 1.413(10) . ?
C49 C54 1.372(8) . ?
C49 C50 1.393(8) . ?
C50 C51 1.394(8) . ?
C51 C52 1.385(9) . ?
C52 C53 1.381(9) . ?
C53 C54 1.363(8) . ?
C100 C101 1.475(8) . ?
C101 C102 1.503(8) . ?
C102 C103 1.334(7) . ?
C103 C104 1.506(8) . ?
C104 C105 1.475(8) 4_546 ?
C105 C104 1.475(8) 4_556 ?

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
N100 Cu1 N1 102.4(2) . . ?
N100 Cu1 P2 113.28(14) . . ?
N1 Cu1 P2 118.50(14) . . ?
N100 Cu1 P1 120.72(14) . . ?
N1 Cu1 P1 85.72(16) . . ?
P2 Cu1 P1 113.10(6) . . ?
N100 Cu1 Cu2 89.03(14) . . ?
N1 Cu1 Cu2 139.11(15) . . ?
P2 Cu1 Cu2 91.13(5) . . ?
P1 Cu1 Cu2 55.49(5) . . ?
N3 Cu2 N2 109.8(2) . . ?
N3 Cu2 N200 97.87(19) . . ?
N2 Cu2 N200 103.77(19) . . ?
N3 Cu2 P1 152.13(14) . . ?
N2 Cu2 P1 84.30(17) . . ?
N200 Cu2 P1 102.01(15) . . ?
N3 Cu2 Cu1 97.93(15) . . ?
N2 Cu2 Cu1 134.93(16) . . ?
N200 Cu2 Cu1 106.88(15) . . ?
P1 Cu2 Cu1 57.67(5) . . ?
C8 P1 C1 90.3(3) . . ?
C8 P1 C19 107.3(3) . . ?
C1 P1 C19 103.8(3) . . ?
C8 P1 Cu2 96.2(2) . . ?
C1 P1 Cu2 149.06(17) . . ?
C19 P1 Cu2 103.05(17) . . ?
C8 P1 Cu1 136.57(19) . . ?
C1 P1 Cu1 87.8(2) . . ?
C19 P1 Cu1 115.3(2) . . ?
Cu2 P1 Cu1 66.83(4) . . ?
C31 P2 C38 91.3(3) . . ?
C31 P2 C49 106.0(3) . . ?
C38 P2 C49 108.8(2) . . ?
C31 P2 Cu1 111.03(18) . . ?
C38 P2 Cu1 115.62(17) . . ?
C49 P2 Cu1 120.0(2) . . ?
C18 N1 C14 117.7(6) . . ?
C18 N1 Cu1 125.2(4) . . ?
C14 N1 Cu1 116.7(5) . . ?
C13 N2 C9 117.8(6) . . ?
C13 N2 Cu2 120.5(5) . . ?
C9 N2 Cu2 121.6(5) . . ?
C48 N3 C44 119.0(5) . . ?
C48 N3 Cu2 119.4(4) . . ?
C44 N3 Cu2 120.5(3) . . ?
C39 N4 C43 118.6(5) . . ?
C100 N100 Cu1 169.1(5) . . ?
C105 N200 Cu2 159.3(5) . . ?
C2 C1 C14 129.5(6) . . ?
C2 C1 P1 112.2(6) . . ?
C14 C1 P1 118.1(4) . . ?
C1 C2 C7 112.0(6) . . ?
C1 C2 C3 127.6(8) . . ?
C7 C2 C3 120.4(6) . . ?
C4 C3 C2 113.4(8) . . ?
C5 C4 C3 109.3(10) . . ?
C4 C5 C6 115.2(8) . . ?
C7 C6 C5 104.7(8) . . ?
C8 C7 C2 115.7(6) . . ?
C8 C7 C6 120.9(8) . . ?
C2 C7 C6 123.2(7) . . ?
C7 C8 C9 132.3(7) . . ?
C7 C8 P1 109.7(6) . . ?
C9 C8 P1 117.6(5) . . ?
N2 C9 C10 119.6(8) . . ?
N2 C9 C8 114.6(6) . . ?
C10 C9 C8 125.6(7) . . ?
C11 C10 C9 122.2(9) . . ?
C10 C11 C12 120.8(8) . . ?
C13 C12 C11 115.4(8) . . ?
N2 C13 C12 123.9(8) . . ?
N1 C14 C15 121.3(8) . . ?
N1 C14 C1 113.4(6) . . ?
C15 C14 C1 125.3(7) . . ?
C16 C15 C14 119.6(8) . . ?
C15 C16 C17 119.8(8) . . ?
C18 C17 C16 118.2(9) . . ?
N1 C18 C17 123.5(7) . . ?
C24 C19 C20 120.8(5) . . ?
C24 C19 P1 119.9(4) . . ?
C20 C19 P1 119.2(5) . . ?
C21 C20 C19 119.2(6) . . ?
C22 C21 C20 119.1(6) . . ?
C23 C22 C21 121.1(6) . . ?
C22 C23 C24 119.8(7) . . ?
C19 C24 C23 119.9(6) . . ?
C32 C31 C44 125.3(6) . . ?
C32 C31 P2 111.2(4) . . ?
C44 C31 P2 122.9(5) . . ?
C31 C32 C37 113.2(5) . . ?
C31 C32 C33 125.1(5) . . ?
C37 C32 C33 121.6(5) . . ?
C34 C33 C32 111.3(6) . . ?
C35 C34 C33 118.0(8) . . ?
C34 C35 C36 118.0(7) . . ?
C37 C36 C35 114.3(5) . . ?
C38 C37 C36 126.6(5) . . ?
C38 C37 C32 114.0(5) . . ?
C36 C37 C32 119.2(5) . . ?
C37 C38 C39 133.1(5) . . ?
C37 C38 P2 109.8(4) . . ?
C39 C38 P2 116.5(5) . . ?
N4 C39 C40 122.3(5) . . ?
N4 C39 C38 114.8(5) . . ?
C40 C39 C38 122.9(6) . . ?
C41 C40 C39 115.8(6) . . ?
C42 C41 C40 122.5(6) . . ?
C41 C42 C43 116.5(6) . . ?
N4 C43 C42 124.4(7) . . ?
N3 C44 C45 121.1(5) . . ?
N3 C44 C31 115.4(5) . . ?
C45 C44 C31 123.4(5) . . ?
C44 C45 C46 119.6(7) . . ?
C47 C46 C45 118.7(7) . . ?
C46 C47 C48 121.1(6) . . ?
N3 C48 C47 120.3(6) . . ?
C54 C49 C50 120.8(5) . . ?
C54 C49 P2 119.0(4) . . ?
C50 C49 P2 120.2(5) . . ?
C49 C50 C51 118.4(6) . . ?
C52 C51 C50 120.7(6) . . ?
C53 C52 C51 119.0(6) . . ?
C54 C53 C52 121.2(6) . . ?
C53 C54 C49 119.9(6) . . ?
N100 C100 C101 176.5(6) . . ?
C100 C101 C102 109.8(5) . . ?
C103 C102 C101 128.0(5) . . ?
C102 C103 C104 126.5(5) . . ?
C105 C104 C103 108.3(5) 4_546 . ?
N200 C105 C104 176.1(6) . 4_556 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.16
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.102
####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 899319'
_audit_update_record             
;
2012-08-31 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;
#TrackingRef 'compound_10.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C144 H124 B4 Cl0 Cu4 F16 N12 O0 P4'
_chemical_formula_sum            'C144 H124 B4 Cl0 Cu4 F16 N12 O0 P4'
_chemical_formula_weight         2747.83

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'
N N 0.0061 0.0033 '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'
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'
B B 0.0013 0.0007 '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'

_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                   15.189(2)
_cell_length_b                   15.957(2)
_cell_length_c                   23.446(2)
_cell_angle_alpha                107.923(4)
_cell_angle_beta                 101.304(4)
_cell_angle_gamma                104.447(4)
_cell_volume                     5001.2(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      0.96
_cell_measurement_theta_max      26.88

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1412
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            55607
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.1459
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         0.96
_diffrn_reflns_theta_max         26.88
_reflns_number_total             20832
_reflns_number_gt                9974
_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)+(0.0709P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         20832
_refine_ls_number_parameters     838
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1614
_refine_ls_wR_factor_gt          0.1476
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_restrained_S_all      0.883
_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 0.53818(3) 0.21235(3) 0.34515(2) 0.02831(13) Uani 1 1 d . . .
Cu2 Cu 0.72208(3) 0.27060(3) 0.36579(2) 0.02984(13) Uani 1 1 d . . .
P1 P 0.64812(7) 0.35405(6) 0.42539(4) 0.0245(2) Uani 1 1 d . . .
P2 P 0.54202(7) 0.09501(7) 0.37677(5) 0.0268(2) Uani 1 1 d . . .
C14 C 0.4567(3) 0.3345(3) 0.42249(18) 0.0297(9) Uani 1 1 d . . .
N2 N 0.8369(2) 0.3379(2) 0.44423(15) 0.0300(7) Uani 1 1 d . . .
N3 N 0.7332(2) 0.1452(2) 0.32153(14) 0.0327(8) Uani 1 1 d . . .
N4 N 0.3990(3) 0.1335(2) 0.43577(16) 0.0382(8) Uani 1 1 d . . .
C104 C 0.6259(4) 0.1574(4) 0.0709(2) 0.0715(17) Uani 1 1 d . . .
H104 H 0.6538 0.1173 0.0493 0.086 Uiso 1 1 calc R . .
C115 C 0.8340(4) 0.5576(3) 0.0514(2) 0.0527(13) Uani 1 1 d . . .
C4 C 0.5757(4) 0.3774(4) 0.6290(2) 0.0623(15) Uani 1 1 d . . .
H4A H 0.5410 0.3935 0.6590 0.075 Uiso 1 1 calc R . .
H4B H 0.5719 0.3128 0.6200 0.075 Uiso 1 1 calc R . .
C105 C 0.5655(4) 0.2808(4) 0.0810(2) 0.0594(14) Uani 1 1 d . . .
H105 H 0.5523 0.3258 0.0666 0.071 Uiso 1 1 calc R . .
C103 C 0.5392(4) 0.2724(4) 0.1332(2) 0.0579(14) Uani 1 1 d . . .
H103 H 0.5093 0.3115 0.1535 0.069 Uiso 1 1 calc R . .
C107 C 0.6397(4) 0.2385(4) -0.0017(2) 0.0660(16) Uani 1 1 d . . .
C108 C 0.6633(4) 0.2513(5) -0.0437(3) 0.0816(19) Uani 1 1 d . . .
C113 C 0.9505(5) 0.6618(8) 0.0219(5) 0.171(5) Uani 1 1 d . . .
H11A H 0.9549 0.6710 -0.0166 0.205 Uiso 1 1 calc R . .
H11B H 0.9544 0.7218 0.0511 0.205 Uiso 1 1 calc R . .
C114 C 0.8521(4) 0.6016(4) 0.0070(2) 0.0699(16) Uani 1 1 d . . .
H11C H 0.8106 0.6386 0.0046 0.084 Uiso 1 1 calc R . .
H11D H 0.8349 0.5531 -0.0342 0.084 Uiso 1 1 calc R . .
C49 C 0.4570(3) -0.0213(3) 0.33023(17) 0.0306(9) Uani 1 1 d . . .
C39 C 0.4659(3) 0.1244(3) 0.47818(18) 0.0334(9) Uani 1 1 d . . .
C1 C 0.5547(3) 0.3597(2) 0.46251(17) 0.0253(8) Uani 1 1 d . . .
C31 C 0.6599(3) 0.0859(3) 0.38972(18) 0.0298(9) Uani 1 1 d . . .
C38 C 0.5469(3) 0.1141(2) 0.45853(17) 0.0291(9) Uani 1 1 d . . .
C19 C 0.6686(3) 0.4602(2) 0.40954(17) 0.0257(8) Uani 1 1 d . . .
C44 C 0.7102(3) 0.0737(3) 0.34129(18) 0.0314(9) Uani 1 1 d . . .
N1 N 0.4367(2) 0.2706(2) 0.36359(15) 0.0307(7) Uani 1 1 d . . .
C8 C 0.7319(3) 0.3844(2) 0.50006(17) 0.0271(8) Uani 1 1 d . . .
C123 C 0.7692(3) 0.3706(3) 0.27148(19) 0.0339(9) Uani 1 1 d . . .
N200 N 0.7548(2) 0.3364(2) 0.30634(15) 0.0341(8) Uani 1 1 d . . .
C22 C 0.6901(3) 0.6204(3) 0.3838(2) 0.0442(11) Uani 1 1 d . . .
H22 H 0.6976 0.6746 0.3754 0.053 Uiso 1 1 calc R . .
C6 C 0.7375(3) 0.4184(3) 0.61522(18) 0.0410(10) Uani 1 1 d . . .
H6A H 0.7572 0.3663 0.6184 0.049 Uiso 1 1 calc R . .
H6B H 0.7942 0.4728 0.6303 0.049 Uiso 1 1 calc R . .
C32 C 0.6968(3) 0.1028(3) 0.45030(19) 0.0335(9) Uani 1 1 d . . .
C45 C 0.7329(3) -0.0048(3) 0.3180(2) 0.0420(11) Uani 1 1 d . . .
H45 H 0.7156 -0.0531 0.3322 0.050 Uiso 1 1 calc R . .
C37 C 0.6347(3) 0.1181(3) 0.49041(18) 0.0347(10) Uani 1 1 d . . .
C50 C 0.4830(3) -0.1001(3) 0.31880(18) 0.0363(10) Uani 1 1 d . . .
H50 H 0.5465 -0.0947 0.3331 0.044 Uiso 1 1 calc R . .
C40 C 0.4522(3) 0.1233(3) 0.53537(19) 0.0399(10) Uani 1 1 d . . .
H40 H 0.4969 0.1132 0.5635 0.048 Uiso 1 1 calc R . .
C21 C 0.7443(3) 0.6231(3) 0.4382(2) 0.0453(11) Uani 1 1 d . . .
H21 H 0.7893 0.6794 0.4666 0.054 Uiso 1 1 calc R . .
C33 C 0.8002(3) 0.1140(3) 0.4797(2) 0.0453(11) Uani 1 1 d . . .
H33A H 0.8167 0.0645 0.4527 0.054 Uiso 1 1 calc R . .
H33B H 0.8410 0.1730 0.4817 0.054 Uiso 1 1 calc R . .
N100 N 0.5243(3) 0.1940(2) 0.25516(15) 0.0398(9) Uani 1 1 d . . .
C15 C 0.3912(3) 0.3734(3) 0.4399(2) 0.0369(10) Uani 1 1 d . . .
H15 H 0.4063 0.4180 0.4800 0.044 Uiso 1 1 calc R . .
C121 C 0.7595(3) 0.4878(3) 0.2272(2) 0.0466(12) Uani 1 1 d . . .
H121 H 0.7354 0.5160 0.2586 0.056 Uiso 1 1 calc R . .
C36 C 0.6689(3) 0.1393(3) 0.55911(19) 0.0413(11) Uani 1 1 d . . .
H36A H 0.6394 0.0847 0.5674 0.050 Uiso 1 1 calc R . .
H36B H 0.6488 0.1896 0.5815 0.050 Uiso 1 1 calc R . .
C101 C 0.5581(3) 0.2058(3) 0.15413(19) 0.0410(11) Uani 1 1 d . . .
C43 C 0.3218(3) 0.1457(3) 0.4496(2) 0.0451(11) Uani 1 1 d . . .
H43 H 0.2765 0.1523 0.4198 0.054 Uiso 1 1 calc R . .
C9 C 0.8287(3) 0.3843(3) 0.50084(18) 0.0292(9) Uani 1 1 d . . .
C24 C 0.6142(3) 0.4578(3) 0.35359(18) 0.0345(10) Uani 1 1 d . . .
H24 H 0.5704 0.4015 0.3243 0.041 Uiso 1 1 calc R . .
C122 C 0.7844(3) 0.4102(3) 0.22565(18) 0.0311(9) Uani 1 1 d . . .
C18 C 0.3494(3) 0.2429(3) 0.3237(2) 0.0422(11) Uani 1 1 d . . .
H18 H 0.3349 0.1974 0.2840 0.051 Uiso 1 1 calc R . .
C10 C 0.9083(3) 0.4280(3) 0.5543(2) 0.0393(10) Uani 1 1 d . . .
H10 H 0.9026 0.4601 0.5931 0.047 Uiso 1 1 calc R . .
C20 C 0.7338(3) 0.5439(3) 0.45211(19) 0.0370(10) Uani 1 1 d . . .
H20 H 0.7704 0.5471 0.4900 0.044 Uiso 1 1 calc R . .
C17 C 0.2814(3) 0.2791(3) 0.3391(2) 0.0538(13) Uani 1 1 d . . .
H17 H 0.2216 0.2584 0.3101 0.065 Uiso 1 1 calc R . .
C12 C 1.0043(3) 0.3749(3) 0.4896(2) 0.0469(12) Uani 1 1 d . . .
H12 H 1.0625 0.3705 0.4847 0.056 Uiso 1 1 calc R . .
C13 C 0.9227(3) 0.3346(3) 0.4394(2) 0.0409(11) Uani 1 1 d . . .
H13 H 0.9273 0.3034 0.4000 0.049 Uiso 1 1 calc R . .
C3 C 0.5291(3) 0.3864(3) 0.56961(17) 0.0348(10) Uani 1 1 d . . .
H3A H 0.5175 0.4456 0.5800 0.042 Uiso 1 1 calc R . .
H3B H 0.4680 0.3370 0.5490 0.042 Uiso 1 1 calc R . .
C11 C 0.9961(3) 0.4224(3) 0.5480(2) 0.0480(12) Uani 1 1 d . . .
H11 H 1.0496 0.4505 0.5830 0.058 Uiso 1 1 calc R . .
C51 C 0.4142(4) -0.1883(3) 0.2857(2) 0.0492(12) Uani 1 1 d . . .
H51 H 0.4326 -0.2410 0.2791 0.059 Uiso 1 1 calc R . .
C23 C 0.6243(3) 0.5374(3) 0.34120(19) 0.0349(10) Uani 1 1 d . . .
H23 H 0.5867 0.5353 0.3040 0.042 Uiso 1 1 calc R . .
C119 C 0.7711(4) 0.5236(3) 0.1808(2) 0.0511(13) Uani 1 1 d . . .
H119 H 0.7539 0.5758 0.1814 0.061 Uiso 1 1 calc R . .
C120 C 0.8186(3) 0.3682(3) 0.1781(2) 0.0457(12) Uani 1 1 d . . .
H120 H 0.8337 0.3147 0.1766 0.055 Uiso 1 1 calc R . .
C35 C 0.7776(4) 0.1673(4) 0.5844(2) 0.0731(17) Uani 1 1 d . . .
H35A H 0.8059 0.2321 0.5903 0.088 Uiso 1 1 calc R . .
H35B H 0.7934 0.1626 0.6252 0.088 Uiso 1 1 calc R . .
C16 C 0.3010(3) 0.3461(3) 0.3974(2) 0.0453(11) Uani 1 1 d . . .
H16 H 0.2557 0.3726 0.4083 0.054 Uiso 1 1 calc R . .
C41 C 0.3726(3) 0.1370(3) 0.5495(2) 0.0473(12) Uani 1 1 d . . .
H41 H 0.3634 0.1382 0.5878 0.057 Uiso 1 1 calc R . .
C48 C 0.7801(3) 0.1355(3) 0.2777(2) 0.0424(11) Uani 1 1 d . . .
H48 H 0.7970 0.1847 0.2643 0.051 Uiso 1 1 calc R . .
C117 C 0.8074(3) 0.4835(3) 0.13403(19) 0.0401(10) Uani 1 1 d . . .
C42 C 0.3047(3) 0.1493(3) 0.5054(2) 0.0481(12) Uani 1 1 d . . .
H42 H 0.2501 0.1596 0.5138 0.058 Uiso 1 1 calc R . .
C53 C 0.2932(4) -0.1183(4) 0.2727(2) 0.0623(14) Uani 1 1 d . . .
H53 H 0.2299 -0.1238 0.2573 0.075 Uiso 1 1 calc R . .
C47 C 0.8041(3) 0.0590(3) 0.2521(2) 0.0493(12) Uani 1 1 d . . .
H47 H 0.8348 0.0546 0.2212 0.059 Uiso 1 1 calc R . .
C52 C 0.3212(4) -0.1990(3) 0.2630(2) 0.0532(13) Uani 1 1 d . . .
H52 H 0.2764 -0.2583 0.2413 0.064 Uiso 1 1 calc R . .
C118 C 0.8307(3) 0.4047(3) 0.1329(2) 0.0483(12) Uani 1 1 d . . .
H118 H 0.8547 0.3762 0.1014 0.058 Uiso 1 1 calc R . .
C116 C 0.8217(3) 0.5233(3) 0.0885(2) 0.0439(11) Uani 1 1 d . . .
C46 C 0.7806(3) -0.0132(3) 0.2743(2) 0.0535(13) Uani 1 1 d . . .
H46 H 0.7974 -0.0662 0.2593 0.064 Uiso 1 1 calc R . .
C5 C 0.6748(4) 0.4365(4) 0.6569(2) 0.0715(17) Uani 1 1 d . . .
H5A H 0.7001 0.4278 0.6952 0.086 Uiso 1 1 calc R . .
H5B H 0.6778 0.5012 0.6684 0.086 Uiso 1 1 calc R . .
C106 C 0.6092(3) 0.2258(4) 0.0508(2) 0.0502(12) Uani 1 1 d . . .
C34 C 0.8198(4) 0.1116(4) 0.5444(3) 0.0774(18) Uani 1 1 d . . .
H34A H 0.7953 0.0474 0.5410 0.093 Uiso 1 1 calc R . .
H34B H 0.8881 0.1339 0.5638 0.093 Uiso 1 1 calc R . .
C54 C 0.3612(3) -0.0326(3) 0.3053(2) 0.0469(11) Uani 1 1 d . . .
H54 H 0.3432 0.0203 0.3111 0.056 Uiso 1 1 calc R . .
C102 C 0.6014(4) 0.1476(3) 0.1233(2) 0.0671(16) Uani 1 1 d . . .
H102 H 0.6142 0.1022 0.1374 0.080 Uiso 1 1 calc R . .
C100 C 0.5378(3) 0.1989(3) 0.20954(19) 0.0368(10) Uani 1 1 d . . .
C109 C 0.6926(5) 0.2698(6) -0.0971(3) 0.118(3) Uani 1 1 d . . .
H10A H 0.6755 0.2106 -0.1316 0.141 Uiso 1 1 calc R . .
H10B H 0.6563 0.3057 -0.1111 0.141 Uiso 1 1 calc R . .
C2 C 0.5879(3) 0.3812(2) 0.52486(18) 0.0304(9) Uani 1 1 d . . .
C7 C 0.6897(3) 0.3968(3) 0.54703(17) 0.0295(9) Uani 1 1 d . . .
F1 F 0.0875(2) 0.3529(2) 0.36773(13) 0.0681(8) Uani 1 1 d . . .
F2 F 0.1133(2) 0.3557(2) 0.27838(14) 0.0745(9) Uani 1 1 d . . .
F3 F -0.0145(4) 0.3739(6) 0.2995(2) 0.234(4) Uani 1 1 d . . .
F4 F 0.0033(5) 0.2372(4) 0.2784(2) 0.227(4) Uani 1 1 d . . .
B1 B 0.0477(4) 0.3322(5) 0.3063(3) 0.0587(16) Uani 1 1 d . . .
F11 F 0.5929(3) 0.7535(3) 0.21814(16) 0.1078(14) Uani 1 1 d . . .
F14 F 0.6469(3) 0.6447(3) 0.23936(16) 0.1162(15) Uani 1 1 d . . .
B2 B 0.6409(5) 0.7277(4) 0.2604(4) 0.0645(18) Uani 1 1 d . . .
C112 C 1.0315(5) 0.6493(5) 0.0443(3) 0.095(2) Uani 1 1 d . . .
H11E H 1.0234 0.5868 0.0166 0.114 Uiso 1 1 calc . . .
H11F H 1.0271 0.6441 0.0838 0.114 Uiso 1 1 calc . . .
C111 C 0.8707(6) 0.3018(6) -0.0572(4) 0.114(3) Uani 1 1 d . . .
H11G H 0.8617 0.2380 -0.0831 0.137 Uiso 1 1 calc . . .
H11H H 0.8637 0.3003 -0.0172 0.137 Uiso 1 1 calc . . .
C110 C 0.7922(5) 0.3191(6) -0.0836(3) 0.103(3) Uani 1 1 d . . .
H11E H 0.7995 0.3209 -0.1234 0.123 Uiso 1 1 calc R . .
H11F H 0.8013 0.3829 -0.0576 0.123 Uiso 1 1 calc R . .
F16 F 0.5706(6) 0.7024(6) 0.2938(4) 0.096(2) Uani 0.50 1 d P . .
F17 F 0.6785(6) 0.7844(3) 0.31600(19) 0.195(3) Uani 1 1 d . . .
F66 F 0.7296(5) 0.7633(5) 0.2416(4) 0.104(2) Uani 0.50 1 d P . .


_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 N100 1.999(3) . ?
Cu1 N1 2.038(3) . ?
Cu1 P2 2.2250(11) . ?
Cu1 P1 2.3889(12) . ?
Cu1 Cu2 2.6074(11) . ?
Cu2 N3 2.017(3) . ?
Cu2 N2 2.042(3) . ?
Cu2 N200 2.050(3) . ?
Cu2 P1 2.2814(11) . ?
P1 C8 1.793(4) . ?
P1 C19 1.810(3) . ?
P1 C1 1.811(4) . ?
P2 C31 1.806(4) . ?
P2 C49 1.819(4) . ?
P2 C38 1.829(4) . ?
C14 C15 1.361(5) . ?
C14 N1 1.361(5) . ?
C14 C1 1.476(5) . ?
N2 C13 1.343(5) . ?
N2 C9 1.354(5) . ?
N3 C44 1.351(4) . ?
N3 C48 1.353(5) . ?
N4 C43 1.319(5) . ?
N4 C39 1.346(5) . ?
C104 C106 1.372(6) . ?
C104 C102 1.395(6) . ?
C115 C116 1.183(5) . ?
C115 C114 1.456(5) . ?
C4 C5 1.453(7) . ?
C4 C3 1.499(6) . ?
C105 C106 1.343(7) . ?
C105 C103 1.393(6) . ?
C103 C101 1.368(6) . ?
C107 C108 1.170(6) . ?
C107 C106 1.450(6) . ?
C108 C109 1.493(7) . ?
C113 C112 1.327(9) . ?
C113 C114 1.466(9) . ?
C49 C50 1.376(5) . ?
C49 C54 1.401(6) . ?
C39 C40 1.402(5) . ?
C39 C38 1.424(5) . ?
C1 C2 1.351(5) . ?
C31 C32 1.335(5) . ?
C31 C44 1.480(5) . ?
C38 C37 1.370(5) . ?
C19 C20 1.376(5) . ?
C19 C24 1.391(5) . ?
C44 C45 1.362(5) . ?
N1 C18 1.340(5) . ?
C8 C7 1.368(5) . ?
C8 C9 1.466(5) . ?
C123 N200 1.140(4) . ?
C123 C122 1.432(5) . ?
C22 C21 1.357(6) . ?
C22 C23 1.373(6) . ?
C6 C5 1.508(6) . ?
C6 C7 1.511(5) . ?
C32 C37 1.469(5) . ?
C32 C33 1.526(6) . ?
C45 C46 1.360(6) . ?
C37 C36 1.493(5) . ?
C50 C51 1.396(6) . ?
C40 C41 1.366(6) . ?
C21 C20 1.379(5) . ?
C33 C34 1.503(6) . ?
N100 C100 1.149(5) . ?
C15 C16 1.401(6) . ?
C121 C122 1.374(5) . ?
C121 C119 1.395(5) . ?
C36 C35 1.537(7) . ?
C101 C102 1.377(7) . ?
C101 C100 1.422(5) . ?
C43 C42 1.370(6) . ?
C9 C10 1.403(5) . ?
C24 C23 1.366(5) . ?
C122 C120 1.379(6) . ?
C18 C17 1.359(6) . ?
C10 C11 1.391(6) . ?
C17 C16 1.372(6) . ?
C12 C13 1.379(6) . ?
C12 C11 1.392(6) . ?
C3 C2 1.502(5) . ?
C51 C52 1.354(6) . ?
C119 C117 1.377(6) . ?
C120 C118 1.379(5) . ?
C35 C34 1.444(8) . ?
C41 C42 1.407(6) . ?
C48 C47 1.358(6) . ?
C117 C118 1.382(6) . ?
C117 C116 1.424(5) . ?
C53 C54 1.365(6) . ?
C53 C52 1.422(7) . ?
C47 C46 1.401(6) . ?
C109 C110 1.441(8) . ?
C2 C7 1.460(5) . ?
F1 B1 1.348(6) . ?
F2 B1 1.335(6) . ?
F3 B1 1.297(8) . ?
F4 B1 1.373(8) . ?
F11 B2 1.342(7) . ?
F14 B2 1.297(6) . ?
B2 F17 1.252(8) . ?
B2 F16 1.490(9) . ?
B2 F66 1.530(9) . ?
C112 C111 1.417(10) 2_765 ?
C111 C110 1.364(9) . ?
C111 C112 1.417(10) 2_765 ?
F16 F17 1.687(10) . ?

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
N100 Cu1 N1 102.78(13) . . ?
N100 Cu1 P2 119.89(10) . . ?
N1 Cu1 P2 115.98(8) . . ?
N100 Cu1 P1 119.28(10) . . ?
N1 Cu1 P1 85.16(10) . . ?
P2 Cu1 P1 108.54(4) . . ?
N100 Cu1 Cu2 87.85(10) . . ?
N1 Cu1 Cu2 136.81(9) . . ?
P2 Cu1 Cu2 92.69(3) . . ?
P1 Cu1 Cu2 54.12(3) . . ?
N3 Cu2 N2 106.49(13) . . ?
N3 Cu2 N200 100.36(13) . . ?
N2 Cu2 N200 103.75(12) . . ?
N3 Cu2 P1 148.17(9) . . ?
N2 Cu2 P1 84.15(10) . . ?
N200 Cu2 P1 106.16(10) . . ?
N3 Cu2 Cu1 96.67(9) . . ?
N2 Cu2 Cu1 134.75(9) . . ?
N200 Cu2 Cu1 109.68(9) . . ?
P1 Cu2 Cu1 58.05(3) . . ?
C8 P1 C19 105.74(17) . . ?
C8 P1 C1 90.09(17) . . ?
C19 P1 C1 100.87(16) . . ?
C8 P1 Cu2 96.82(13) . . ?
C19 P1 Cu2 104.25(12) . . ?
C1 P1 Cu2 150.97(12) . . ?
C8 P1 Cu1 135.47(12) . . ?
C19 P1 Cu1 118.37(13) . . ?
C1 P1 Cu1 87.55(13) . . ?
Cu2 P1 Cu1 67.83(4) . . ?
C31 P2 C49 107.85(18) . . ?
C31 P2 C38 91.42(18) . . ?
C49 P2 C38 106.08(16) . . ?
C31 P2 Cu1 110.17(11) . . ?
C49 P2 Cu1 119.77(12) . . ?
C38 P2 Cu1 117.63(12) . . ?
C15 C14 N1 121.0(4) . . ?
C15 C14 C1 124.7(4) . . ?
N1 C14 C1 114.2(3) . . ?
C13 N2 C9 119.3(4) . . ?
C13 N2 Cu2 118.7(3) . . ?
C9 N2 Cu2 122.0(3) . . ?
C44 N3 C48 117.1(3) . . ?
C44 N3 Cu2 122.1(3) . . ?
C48 N3 Cu2 119.7(3) . . ?
C43 N4 C39 119.4(3) . . ?
C106 C104 C102 120.5(5) . . ?
C116 C115 C114 178.3(6) . . ?
C5 C4 C3 113.0(4) . . ?
C106 C105 C103 122.0(4) . . ?
C101 C103 C105 119.0(5) . . ?
C108 C107 C106 177.8(7) . . ?
C107 C108 C109 178.5(8) . . ?
C112 C113 C114 129.5(7) . . ?
C115 C114 C113 115.3(5) . . ?
C50 C49 C54 118.0(4) . . ?
C50 C49 P2 122.2(3) . . ?
C54 C49 P2 119.8(3) . . ?
N4 C39 C40 120.6(4) . . ?
N4 C39 C38 114.2(3) . . ?
C40 C39 C38 125.3(4) . . ?
C2 C1 C14 130.1(3) . . ?
C2 C1 P1 111.2(3) . . ?
C14 C1 P1 118.5(3) . . ?
C32 C31 C44 126.3(4) . . ?
C32 C31 P2 109.5(3) . . ?
C44 C31 P2 123.8(3) . . ?
C37 C38 C39 132.0(4) . . ?
C37 C38 P2 109.3(3) . . ?
C39 C38 P2 118.6(3) . . ?
C20 C19 C24 119.0(3) . . ?
C20 C19 P1 122.0(3) . . ?
C24 C19 P1 118.9(3) . . ?
N3 C44 C45 121.5(4) . . ?
N3 C44 C31 116.4(3) . . ?
C45 C44 C31 122.0(3) . . ?
C18 N1 C14 118.8(3) . . ?
C18 N1 Cu1 123.9(3) . . ?
C14 N1 Cu1 117.0(3) . . ?
C7 C8 C9 130.8(3) . . ?
C7 C8 P1 111.4(3) . . ?
C9 C8 P1 117.5(3) . . ?
N200 C123 C122 177.6(5) . . ?
C123 N200 Cu2 177.0(3) . . ?
C21 C22 C23 119.8(4) . . ?
C5 C6 C7 113.6(4) . . ?
C31 C32 C37 116.5(4) . . ?
C31 C32 C33 123.7(4) . . ?
C37 C32 C33 119.6(4) . . ?
C46 C45 C44 120.7(4) . . ?
C38 C37 C32 113.1(3) . . ?
C38 C37 C36 125.6(4) . . ?
C32 C37 C36 121.3(4) . . ?
C49 C50 C51 120.1(4) . . ?
C41 C40 C39 119.5(4) . . ?
C22 C21 C20 121.2(4) . . ?
C34 C33 C32 113.8(4) . . ?
C100 N100 Cu1 163.6(4) . . ?
C14 C15 C16 119.9(4) . . ?
C122 C121 C119 118.9(4) . . ?
C37 C36 C35 113.1(4) . . ?
C103 C101 C102 120.1(4) . . ?
C103 C101 C100 120.6(4) . . ?
C102 C101 C100 119.2(4) . . ?
N4 C43 C42 123.7(4) . . ?
N2 C9 C10 120.8(4) . . ?
N2 C9 C8 114.3(3) . . ?
C10 C9 C8 124.9(4) . . ?
C23 C24 C19 120.7(4) . . ?
C121 C122 C120 119.9(3) . . ?
C121 C122 C123 119.4(4) . . ?
C120 C122 C123 120.6(4) . . ?
N1 C18 C17 122.3(4) . . ?
C11 C10 C9 118.6(4) . . ?
C19 C20 C21 119.4(4) . . ?
C18 C17 C16 119.9(4) . . ?
C13 C12 C11 117.3(4) . . ?
N2 C13 C12 123.5(4) . . ?
C4 C3 C2 113.0(4) . . ?
C10 C11 C12 120.4(4) . . ?
C52 C51 C50 121.7(4) . . ?
C24 C23 C22 119.8(4) . . ?
C117 C119 C121 121.6(4) . . ?
C122 C120 C118 120.7(4) . . ?
C34 C35 C36 114.5(5) . . ?
C17 C16 C15 118.0(4) . . ?
C40 C41 C42 119.1(4) . . ?
N3 C48 C47 124.5(4) . . ?
C119 C117 C118 118.5(4) . . ?
C119 C117 C116 120.5(4) . . ?
C118 C117 C116 121.0(4) . . ?
C43 C42 C41 117.7(4) . . ?
C54 C53 C52 118.6(5) . . ?
C48 C47 C46 117.0(4) . . ?
C51 C52 C53 119.1(4) . . ?
C120 C118 C117 120.4(4) . . ?
C115 C116 C117 179.1(5) . . ?
C45 C46 C47 119.2(4) . . ?
C4 C5 C6 114.6(5) . . ?
C105 C106 C104 119.0(4) . . ?
C105 C106 C107 121.0(5) . . ?
C104 C106 C107 119.9(5) . . ?
C35 C34 C33 113.2(5) . . ?
C53 C54 C49 122.5(4) . . ?
C101 C102 C104 119.4(5) . . ?
N100 C100 C101 177.9(5) . . ?
C110 C109 C108 115.6(5) . . ?
C1 C2 C7 113.9(3) . . ?
C1 C2 C3 125.6(4) . . ?
C7 C2 C3 120.4(3) . . ?
C8 C7 C2 113.3(3) . . ?
C8 C7 C6 125.9(4) . . ?
C2 C7 C6 120.7(3) . . ?
F3 B1 F2 110.4(6) . . ?
F3 B1 F1 110.0(5) . . ?
F2 B1 F1 111.5(5) . . ?
F3 B1 F4 109.5(7) . . ?
F2 B1 F4 107.9(6) . . ?
F1 B1 F4 107.5(5) . . ?
F17 B2 F14 124.5(6) . . ?
F17 B2 F11 119.3(5) . . ?
F14 B2 F11 116.1(6) . . ?
F17 B2 F16 75.3(6) . . ?
F14 B2 F16 94.6(5) . . ?
F11 B2 F16 102.9(5) . . ?
F17 B2 F66 92.2(6) . . ?
F14 B2 F66 88.1(5) . . ?
F11 B2 F66 87.7(5) . . ?
F16 B2 F66 166.5(7) . . ?
C113 C112 C111 135.1(6) . 2_765 ?
C110 C111 C112 129.9(6) . 2_765 ?
C111 C110 C109 130.4(7) . . ?
B2 F16 F17 45.9(4) . . ?
B2 F17 F16 58.7(5) . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        26.88
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.092
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 899321'
_audit_update_record             
;
2012-08-31 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;
#TrackingRef 'compound_7.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C172 H140 B0 Cl0 Cu4 F0 N12 P4'
_chemical_formula_sum            'C172 H140 B0 Cl0 Cu4 F0 N12 P4'
_chemical_formula_weight         2753.00

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'
N N 0.0061 0.0033 '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'
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'
B B 0.0013 0.0007 '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                   15.705(2)
_cell_length_b                   17.816(2)
_cell_length_c                   21.535(2)
_cell_angle_alpha                107.871(4)
_cell_angle_beta                 104.457(4)
_cell_angle_gamma                97.386(4)
_cell_volume                     5413.8(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.04
_cell_measurement_theta_max      26.42

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            45854
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_sigmaI/netI    0.1744
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.04
_diffrn_reflns_theta_max         26.42
_reflns_number_total             21982
_reflns_number_gt                9948
_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)+(0.1103P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         21982
_refine_ls_number_parameters     866
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0843
_refine_ls_wR_factor_ref         0.2346
_refine_ls_wR_factor_gt          0.2170
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_restrained_S_all      0.931
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.60555(4) 0.36194(4) 0.33283(3) 0.03288(19) Uani 1 1 d . . .
Cu2 Cu 0.74436(4) 0.33632(4) 0.28803(3) 0.03123(19) Uani 1 1 d . . .
P1 P 0.75243(7) 0.41222(9) 0.40324(6) 0.0282(3) Uani 1 1 d . . .
P2 P 0.71292(9) 0.20336(10) 0.27121(7) 0.0387(4) Uani 1 1 d . . .
N1 N 0.5737(3) 0.3778(3) 0.4224(2) 0.0325(10) Uani 1 1 d . . .
N2 N 0.8794(2) 0.3893(3) 0.3200(2) 0.0325(10) Uani 1 1 d . . .
N3 N 0.5123(3) 0.2712(3) 0.2527(2) 0.0390(11) Uani 1 1 d . . .
N4 N 0.9064(3) 0.2094(3) 0.3294(3) 0.0506(13) Uani 1 1 d . . .
N100 N 0.5701(3) 0.4598(3) 0.3109(2) 0.0382(12) Uani 1 1 d . . .
N200 N 0.6926(3) 0.3746(3) 0.2121(2) 0.0348(11) Uani 1 1 d . . .
C1 C 0.7306(3) 0.3924(3) 0.4755(3) 0.0358(13) Uani 1 1 d . . .
C2 C 0.8048(3) 0.3739(3) 0.5137(2) 0.0350(13) Uani 1 1 d . . .
C3 C 0.8109(4) 0.3518(4) 0.5765(3) 0.0492(16) Uani 1 1 d . . .
H3A H 0.7651 0.3034 0.5649 0.059 Uiso 1 1 calc R . .
H3B H 0.7990 0.3952 0.6112 0.059 Uiso 1 1 calc R . .
C4 C 0.9043(5) 0.3367(7) 0.6060(4) 0.097(3) Uani 1 1 d . . .
H4A H 0.9412 0.3874 0.6404 0.117 Uiso 1 1 calc R . .
H4B H 0.8965 0.2990 0.6294 0.117 Uiso 1 1 calc R . .
C5 C 0.9512(5) 0.3083(6) 0.5631(5) 0.098(3) Uani 1 1 d . . .
H5A H 0.9205 0.2529 0.5347 0.117 Uiso 1 1 calc R . .
H5B H 1.0098 0.3067 0.5906 0.117 Uiso 1 1 calc R . .
C6 C 0.9663(4) 0.3515(4) 0.5176(3) 0.0464(15) Uani 1 1 d . . .
H6A H 0.9852 0.3169 0.4815 0.056 Uiso 1 1 calc R . .
H6B H 1.0145 0.3993 0.5434 0.056 Uiso 1 1 calc R . .
C7 C 0.8825(3) 0.3763(3) 0.4861(3) 0.0335(12) Uani 1 1 d . . .
C8 C 0.8659(3) 0.3961(3) 0.4297(3) 0.0350(13) Uani 1 1 d . . .
C9 C 0.9253(3) 0.4047(3) 0.3855(3) 0.0328(12) Uani 1 1 d . . .
C10 C 1.0188(3) 0.4265(3) 0.4093(3) 0.0375(14) Uani 1 1 d . . .
H10 H 1.0499 0.4373 0.4550 0.045 Uiso 1 1 calc R . .
C11 C 1.0648(3) 0.4319(4) 0.3624(3) 0.0426(15) Uani 1 1 d . . .
H11 H 1.1275 0.4461 0.3770 0.051 Uiso 1 1 calc R . .
C12 C 1.0187(3) 0.4164(4) 0.2958(3) 0.0439(15) Uani 1 1 d . . .
H12 H 1.0489 0.4189 0.2642 0.053 Uiso 1 1 calc R . .
C13 C 0.9239(3) 0.3964(3) 0.2761(3) 0.0379(13) Uani 1 1 d . . .
H13 H 0.8913 0.3879 0.2312 0.045 Uiso 1 1 calc R . .
C14 C 0.6406(3) 0.3932(3) 0.4831(3) 0.0318(12) Uani 1 1 d . . .
C15 C 0.6214(4) 0.4081(4) 0.5445(3) 0.0474(16) Uani 1 1 d . . .
H15 H 0.6660 0.4166 0.5852 0.057 Uiso 1 1 calc R . .
C16 C 0.5309(4) 0.4097(4) 0.5429(3) 0.0574(18) Uani 1 1 d . . .
H16 H 0.5166 0.4226 0.5837 0.069 Uiso 1 1 calc R . .
C17 C 0.4663(4) 0.3933(4) 0.4850(3) 0.0522(17) Uani 1 1 d . . .
H17 H 0.4065 0.3900 0.4843 0.063 Uiso 1 1 calc R . .
C18 C 0.4897(3) 0.3809(4) 0.4245(3) 0.0443(15) Uani 1 1 d . . .
H18 H 0.4452 0.3746 0.3844 0.053 Uiso 1 1 calc R . .
C19 C 0.7687(3) 0.5228(3) 0.4254(3) 0.0305(12) Uani 1 1 d . . .
C20 C 0.7855(3) 0.5570(3) 0.3768(3) 0.0327(13) Uani 1 1 d . . .
H20 H 0.7880 0.5239 0.3348 0.039 Uiso 1 1 calc R . .
C21 C 0.7978(3) 0.6391(4) 0.3922(3) 0.0372(13) Uani 1 1 d . . .
H21 H 0.8088 0.6615 0.3604 0.045 Uiso 1 1 calc R . .
C22 C 0.7942(3) 0.6879(4) 0.4533(3) 0.0400(14) Uani 1 1 d . . .
H22 H 0.8042 0.7436 0.4638 0.048 Uiso 1 1 calc R . .
C23 C 0.7753(4) 0.6545(4) 0.5003(3) 0.0471(16) Uani 1 1 d . . .
H23 H 0.7705 0.6880 0.5414 0.057 Uiso 1 1 calc R . .
C24 C 0.7639(3) 0.5733(4) 0.4868(3) 0.0347(13) Uani 1 1 d . . .
H24 H 0.7528 0.5519 0.5191 0.042 Uiso 1 1 calc R . .
C31 C 0.5999(4) 0.1766(4) 0.2775(3) 0.0458(15) Uani 1 1 d . . .
C32 C 0.6046(4) 0.1524(4) 0.3319(3) 0.0606(19) Uani 1 1 d . . .
C33 C 0.5262(6) 0.1414(5) 0.3587(4) 0.087(3) Uani 1 1 d . . .
H33A H 0.5147 0.1941 0.3793 0.105 Uiso 1 1 calc R . .
H33B H 0.4732 0.1101 0.3203 0.105 Uiso 1 1 calc R . .
C34 C 0.5378(6) 0.1012(7) 0.4094(4) 0.118(4) Uani 1 1 d . . .
H34A H 0.5314 0.0437 0.3867 0.142 Uiso 1 1 calc R . .
H34B H 0.4919 0.1085 0.4323 0.142 Uiso 1 1 calc R . .
C35 C 0.6347(7) 0.1389(7) 0.4637(4) 0.110(3) Uani 1 1 d . . .
H35A H 0.6419 0.1969 0.4845 0.132 Uiso 1 1 calc R . .
H35B H 0.6408 0.1160 0.4995 0.132 Uiso 1 1 calc R . .
C36 C 0.7061(6) 0.1224(6) 0.4303(4) 0.091(3) Uani 1 1 d . . .
H36A H 0.7046 0.0649 0.4160 0.110 Uiso 1 1 calc R . .
H36B H 0.7646 0.1507 0.4634 0.110 Uiso 1 1 calc R . .
C37 C 0.6944(5) 0.1492(4) 0.3668(3) 0.0626(19) Uani 1 1 d . . .
C38 C 0.7603(4) 0.1663(4) 0.3393(3) 0.0502(16) Uani 1 1 d . . .
C39 C 0.8568(4) 0.1645(4) 0.3563(3) 0.0595(19) Uani 1 1 d . . .
C40 C 0.8939(6) 0.1193(5) 0.3941(4) 0.085(2) Uani 1 1 d . . .
H40 H 0.8597 0.0890 0.4113 0.102 Uiso 1 1 calc R . .
C41 C 0.9876(6) 0.1224(6) 0.4048(4) 0.095(3) Uani 1 1 d . . .
H41 H 1.0164 0.0933 0.4294 0.114 Uiso 1 1 calc R . .
C42 C 1.0360(5) 0.1687(5) 0.3786(4) 0.075(2) Uani 1 1 d . . .
H42 H 1.0976 0.1718 0.3868 0.091 Uiso 1 1 calc R . .
C43 C 0.9944(4) 0.2094(4) 0.3411(3) 0.0597(19) Uani 1 1 d . . .
H43 H 1.0280 0.2385 0.3227 0.072 Uiso 1 1 calc R . .
C44 C 0.5196(4) 0.1923(5) 0.2361(3) 0.0533(18) Uani 1 1 d . . .
C45 C 0.4522(5) 0.1321(5) 0.1820(4) 0.072(2) Uani 1 1 d . . .
H45 H 0.4570 0.0785 0.1714 0.086 Uiso 1 1 calc R . .
C46 C 0.3796(4) 0.1502(6) 0.1444(4) 0.075(2) Uani 1 1 d . . .
H46 H 0.3368 0.1100 0.1070 0.090 Uiso 1 1 calc R . .
C47 C 0.3707(4) 0.2306(6) 0.1632(3) 0.067(2) Uani 1 1 d . . .
H47 H 0.3200 0.2446 0.1405 0.080 Uiso 1 1 calc R . .
C48 C 0.4379(3) 0.2875(4) 0.2152(3) 0.0463(15) Uani 1 1 d . . .
H48 H 0.4331 0.3412 0.2260 0.056 Uiso 1 1 calc R . .
C49 C 0.7165(3) 0.1278(4) 0.1921(3) 0.0439(15) Uani 1 1 d . . .
C50 C 0.7638(3) 0.1515(3) 0.1522(3) 0.0326(12) Uani 1 1 d . . .
H50 H 0.7920 0.2055 0.1655 0.039 Uiso 1 1 calc R . .
C51 C 0.7696(3) 0.0963(4) 0.0935(3) 0.0412(14) Uani 1 1 d . . .
H51 H 0.8014 0.1131 0.0673 0.049 Uiso 1 1 calc R . .
C52 C 0.7284(4) 0.0163(4) 0.0738(3) 0.0471(15) Uani 1 1 d . . .
H52 H 0.7340 -0.0217 0.0351 0.057 Uiso 1 1 calc R . .
C53 C 0.6784(4) -0.0075(4) 0.1118(3) 0.0604(18) Uani 1 1 d . . .
H53 H 0.6477 -0.0611 0.0970 0.072 Uiso 1 1 calc R . .
C54 C 0.6733(4) 0.0473(4) 0.1715(3) 0.0563(18) Uani 1 1 d . . .
H54 H 0.6413 0.0303 0.1976 0.068 Uiso 1 1 calc R . .
C100 C 0.5420(3) 0.5128(4) 0.2951(3) 0.0385(14) Uani 1 1 d . . .
C101 C 0.5063(3) 0.5729(4) 0.2746(3) 0.0376(14) Uani 1 1 d . . .
C102 C 0.5610(4) 0.6467(4) 0.2853(3) 0.0576(19) Uani 1 1 d . . .
H102 H 0.6221 0.6586 0.3091 0.069 Uiso 1 1 calc R . .
C103 C 0.4140(3) 0.5584(4) 0.2411(3) 0.0461(15) Uani 1 1 d . . .
H103 H 0.3762 0.5094 0.2330 0.055 Uiso 1 1 calc R . .
C104 C 0.5247(4) 0.7014(5) 0.2607(4) 0.073(2) Uani 1 1 d . . .
H104 H 0.5621 0.7489 0.2650 0.087 Uiso 1 1 calc R . .
C105 C 0.3793(4) 0.6163(4) 0.2202(4) 0.0599(19) Uani 1 1 d . . .
H105 H 0.3175 0.6067 0.1992 0.072 Uiso 1 1 calc R . .
C106 C 0.4323(4) 0.6867(4) 0.2292(3) 0.0494(16) Uani 1 1 d . . .
C107 C 0.3972(4) 0.7513(4) 0.2052(4) 0.0607(19) Uani 1 1 d . . .
H107 H 0.4361 0.8018 0.2209 0.073 Uiso 1 1 calc R . .
C108 C 0.3165(4) 0.7419(4) 0.1639(3) 0.0515(17) Uani 1 1 d . . .
H108 H 0.2792 0.6904 0.1464 0.062 Uiso 1 1 calc R . .
C109 C 0.2788(4) 0.8049(4) 0.1426(3) 0.0484(16) Uani 1 1 d . . .
C110 C 0.3237(4) 0.8858(5) 0.1701(4) 0.069(2) Uani 1 1 d . . .
H110 H 0.3793 0.9015 0.2038 0.083 Uiso 1 1 calc R . .
C111 C 0.1941(4) 0.7844(4) 0.0942(3) 0.0558(17) Uani 1 1 d . . .
H111 H 0.1604 0.7315 0.0770 0.067 Uiso 1 1 calc R . .
C112 C 0.1597(4) 0.8422(4) 0.0715(3) 0.0495(16) Uani 1 1 d . . .
H112 H 0.1038 0.8267 0.0381 0.059 Uiso 1 1 calc R . .
C113 C 0.2874(4) 0.9436(4) 0.1483(4) 0.063(2) Uani 1 1 d . . .
H113 H 0.3181 0.9975 0.1683 0.075 Uiso 1 1 calc R . .
C114 C 0.2050(4) 0.9214(4) 0.0965(3) 0.0474(15) Uani 1 1 d . . .
C115 C 0.1690(3) 0.9794(4) 0.0698(3) 0.0415(14) Uani 1 1 d . . .
C116 C 0.1403(3) 1.0269(4) 0.0463(3) 0.0386(13) Uani 1 1 d . . .
C117 C 0.1050(4) 1.0871(4) 0.0211(3) 0.0427(14) Uani 1 1 d . . .
H11A H 0.0484 1.0603 -0.0151 0.051 Uiso 1 1 calc R . .
H11B H 0.1468 1.1079 0.0007 0.051 Uiso 1 1 calc R . .
C118 C 0.0881(4) 1.1608(4) 0.0751(4) 0.0523(17) Uani 1 1 d . . .
H11C H 0.1453 1.1918 0.1089 0.063 Uiso 1 1 calc R . .
H11D H 0.0625 1.1957 0.0524 0.063 Uiso 1 1 calc R . .
C200 C 0.6493(3) 0.4045(4) 0.1800(3) 0.0396(14) Uani 1 1 d . . .
C201 C 0.5933(3) 0.4444(4) 0.1429(3) 0.0358(13) Uani 1 1 d . . .
C202 C 0.6240(4) 0.5231(4) 0.1481(3) 0.0526(17) Uani 1 1 d . . .
H202 H 0.6835 0.5497 0.1726 0.063 Uiso 1 1 calc R . .
C203 C 0.5043(3) 0.4048(4) 0.1046(3) 0.0420(14) Uani 1 1 d . . .
H203 H 0.4828 0.3522 0.1014 0.050 Uiso 1 1 calc R . .
C204 C 0.4470(3) 0.4437(4) 0.0708(3) 0.0439(15) Uani 1 1 d . . .
H204 H 0.3891 0.4154 0.0429 0.053 Uiso 1 1 calc R . .
C205 C 0.5667(3) 0.5618(4) 0.1172(3) 0.0476(16) Uani 1 1 d . . .
H205 H 0.5887 0.6149 0.1218 0.057 Uiso 1 1 calc R . .
C206 C 0.4760(3) 0.5251(4) 0.0787(3) 0.0367(13) Uani 1 1 d . . .
C207 C 0.4172(3) 0.5687(4) 0.0473(3) 0.0417(14) Uani 1 1 d . . .
H207 H 0.4430 0.6208 0.0516 0.050 Uiso 1 1 calc R . .
C208 C 0.3301(4) 0.5409(4) 0.0129(3) 0.0463(15) Uani 1 1 d . . .
H208 H 0.3047 0.4888 0.0086 0.056 Uiso 1 1 calc R . .
C209 C 0.2693(3) 0.5847(4) -0.0194(3) 0.0457(15) Uani 1 1 d . . .
C210 C 0.2989(3) 0.6592(4) -0.0200(3) 0.0395(14) Uani 1 1 d . . .
H210 H 0.3600 0.6838 -0.0006 0.047 Uiso 1 1 calc R . .
C211 C 0.1783(4) 0.5481(5) -0.0505(5) 0.089(3) Uani 1 1 d . . .
H211 H 0.1575 0.4963 -0.0518 0.107 Uiso 1 1 calc R . .
C212 C 0.2397(3) 0.6996(4) -0.0489(3) 0.0438(15) Uani 1 1 d . . .
H212 H 0.2614 0.7512 -0.0477 0.053 Uiso 1 1 calc R . .
C213 C 0.1172(4) 0.5875(4) -0.0800(4) 0.073(2) Uani 1 1 d . . .
H213 H 0.0563 0.5624 -0.0996 0.087 Uiso 1 1 calc R . .
C214 C 0.1476(3) 0.6633(3) -0.0799(3) 0.0369(13) Uani 1 1 d . . .
C215 C 0.0851(4) 0.7080(3) -0.1091(3) 0.0388(13) Uani 1 1 d . . .
C216 C 0.0407(4) 0.7437(4) -0.1346(3) 0.0398(14) Uani 1 1 d . . .
C217 C -0.0079(4) 0.7957(4) -0.1655(3) 0.0489(16) Uani 1 1 d . . .
H21A H -0.0650 0.7633 -0.1986 0.059 Uiso 1 1 calc . . .
H21B H 0.0275 0.8176 -0.1895 0.059 Uiso 1 1 calc . . .
C218 C 0.0255(4) 1.1342(4) 0.1106(4) 0.0571(18) Uani 1 1 d . . .
H21C H 0.0508 1.0981 0.1321 0.069 Uiso 1 1 calc . . .
H21D H -0.0316 1.1037 0.0765 0.069 Uiso 1 1 calc . . .


_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 N3 2.038(5) . ?
Cu1 N100 2.049(5) . ?
Cu1 N1 2.057(4) . ?
Cu1 P1 2.3047(14) . ?
Cu1 Cu2 2.6319(11) . ?
Cu2 N200 1.991(4) . ?
Cu2 N2 2.055(4) . ?
Cu2 P2 2.2517(18) . ?
Cu2 P1 2.3958(15) . ?
P1 C1 1.799(5) . ?
P1 C8 1.819(5) . ?
P1 C19 1.845(6) . ?
P2 C38 1.820(6) . ?
P2 C31 1.826(6) . ?
P2 C49 1.837(6) . ?
N1 C18 1.339(6) . ?
N1 C14 1.382(6) . ?
N2 C13 1.333(6) . ?
N2 C9 1.338(6) . ?
N3 C48 1.364(7) . ?
N3 C44 1.368(8) . ?
N4 C43 1.341(8) . ?
N4 C39 1.389(8) . ?
N100 C100 1.196(7) . ?
N200 C200 1.144(6) . ?
C1 C2 1.388(7) . ?
C1 C14 1.463(7) . ?
C2 C7 1.486(7) . ?
C2 C3 1.506(7) . ?
C3 C4 1.539(9) . ?
C4 C5 1.342(11) . ?
C5 C6 1.461(9) . ?
C6 C7 1.509(7) . ?
C7 C8 1.340(7) . ?
C8 C9 1.515(7) . ?
C9 C10 1.387(7) . ?
C10 C11 1.398(7) . ?
C11 C12 1.358(8) . ?
C12 C13 1.406(7) . ?
C14 C15 1.385(7) . ?
C15 C16 1.417(8) . ?
C16 C17 1.317(8) . ?
C17 C18 1.402(8) . ?
C19 C24 1.379(7) . ?
C19 C20 1.423(7) . ?
C20 C21 1.374(8) . ?
C21 C22 1.356(8) . ?
C22 C23 1.394(8) . ?
C23 C24 1.364(8) . ?
C31 C32 1.357(8) . ?
C31 C44 1.465(8) . ?
C32 C37 1.441(9) . ?
C32 C33 1.500(9) . ?
C33 C34 1.465(12) . ?
C34 C35 1.581(12) . ?
C35 C36 1.489(12) . ?
C36 C37 1.558(9) . ?
C37 C38 1.361(9) . ?
C38 C39 1.475(9) . ?
C39 C40 1.392(10) . ?
C40 C41 1.423(12) . ?
C41 C42 1.384(11) . ?
C42 C43 1.349(9) . ?
C44 C45 1.398(8) . ?
C45 C46 1.361(10) . ?
C46 C47 1.400(11) . ?
C47 C48 1.355(8) . ?
C49 C54 1.386(8) . ?
C49 C50 1.389(8) . ?
C50 C51 1.375(8) . ?
C51 C52 1.373(8) . ?
C52 C53 1.383(8) . ?
C53 C54 1.383(9) . ?
C100 C101 1.406(8) . ?
C101 C102 1.394(8) . ?
C101 C103 1.399(7) . ?
C102 C104 1.365(9) . ?
C103 C105 1.367(8) . ?
C104 C106 1.392(8) . ?
C105 C106 1.344(9) . ?
C106 C107 1.511(8) . ?
C107 C108 1.311(8) . ?
C108 C109 1.474(8) . ?
C109 C110 1.389(9) . ?
C109 C111 1.393(8) . ?
C110 C113 1.385(9) . ?
C111 C112 1.381(8) . ?
C112 C114 1.369(9) . ?
C113 C114 1.396(8) . ?
C114 C115 1.440(8) . ?
C115 C116 1.192(7) . ?
C116 C117 1.455(8) . ?
C117 C118 1.565(8) . ?
C118 C218 1.500(9) . ?
C200 C201 1.441(7) . ?
C201 C202 1.384(8) . ?
C201 C203 1.395(7) . ?
C202 C205 1.366(8) . ?
C203 C204 1.401(7) . ?
C204 C206 1.407(8) . ?
C205 C206 1.409(7) . ?
C206 C207 1.453(7) . ?
C207 C208 1.326(7) . ?
C208 C209 1.482(7) . ?
C209 C210 1.354(8) . ?
C209 C211 1.389(8) . ?
C210 C212 1.388(7) . ?
C211 C213 1.399(9) . ?
C212 C214 1.403(7) . ?
C213 C214 1.372(8) . ?
C214 C215 1.481(7) . ?
C215 C216 1.153(7) . ?
C216 C217 1.478(8) . ?
C217 C218 1.543(9) 2_575 ?
C218 C217 1.543(9) 2_575 ?

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
N3 Cu1 N100 99.65(19) . . ?
N3 Cu1 N1 111.04(17) . . ?
N100 Cu1 N1 100.79(17) . . ?
N3 Cu1 P1 148.88(14) . . ?
N100 Cu1 P1 103.35(12) . . ?
N1 Cu1 P1 84.99(11) . . ?
N3 Cu1 Cu2 95.98(12) . . ?
N100 Cu1 Cu2 106.17(12) . . ?
N1 Cu1 Cu2 137.70(11) . . ?
P1 Cu1 Cu2 57.61(4) . . ?
N200 Cu2 N2 103.54(17) . . ?
N200 Cu2 P2 119.60(14) . . ?
N2 Cu2 P2 114.86(13) . . ?
N200 Cu2 P1 120.12(13) . . ?
N2 Cu2 P1 83.83(13) . . ?
P2 Cu2 P1 109.14(6) . . ?
N200 Cu2 Cu1 89.15(12) . . ?
N2 Cu2 Cu1 136.17(13) . . ?
P2 Cu2 Cu1 93.05(5) . . ?
P1 Cu2 Cu1 54.32(3) . . ?
C1 P1 C8 90.0(2) . . ?
C1 P1 C19 105.5(2) . . ?
C8 P1 C19 104.4(2) . . ?
C1 P1 Cu1 95.08(16) . . ?
C8 P1 Cu1 148.42(19) . . ?
C19 P1 Cu1 104.21(14) . . ?
C1 P1 Cu2 137.8(2) . . ?
C8 P1 Cu2 87.44(17) . . ?
C19 P1 Cu2 115.93(17) . . ?
Cu1 P1 Cu2 68.07(4) . . ?
C38 P2 C31 90.8(3) . . ?
C38 P2 C49 105.2(3) . . ?
C31 P2 C49 106.2(3) . . ?
C38 P2 Cu2 120.6(2) . . ?
C31 P2 Cu2 108.3(2) . . ?
C49 P2 Cu2 120.8(2) . . ?
C18 N1 C14 118.4(4) . . ?
C18 N1 Cu1 121.0(3) . . ?
C14 N1 Cu1 120.3(3) . . ?
C13 N2 C9 119.6(4) . . ?
C13 N2 Cu2 122.2(3) . . ?
C9 N2 Cu2 117.3(3) . . ?
C48 N3 C44 117.7(5) . . ?
C48 N3 Cu1 120.2(4) . . ?
C44 N3 Cu1 122.0(4) . . ?
C43 N4 C39 118.1(5) . . ?
C100 N100 Cu1 174.3(4) . . ?
C200 N200 Cu2 161.2(4) . . ?
C2 C1 C14 130.7(5) . . ?
C2 C1 P1 111.1(4) . . ?
C14 C1 P1 118.1(4) . . ?
C1 C2 C7 113.3(4) . . ?
C1 C2 C3 126.3(5) . . ?
C7 C2 C3 120.4(4) . . ?
C2 C3 C4 111.7(5) . . ?
C5 C4 C3 118.9(7) . . ?
C4 C5 C6 118.4(7) . . ?
C5 C6 C7 111.9(5) . . ?
C8 C7 C2 113.0(4) . . ?
C8 C7 C6 126.2(5) . . ?
C2 C7 C6 120.7(5) . . ?
C7 C8 C9 130.2(4) . . ?
C7 C8 P1 112.7(4) . . ?
C9 C8 P1 117.1(4) . . ?
N2 C9 C10 121.8(5) . . ?
N2 C9 C8 113.8(4) . . ?
C10 C9 C8 124.4(5) . . ?
C9 C10 C11 118.0(5) . . ?
C12 C11 C10 120.5(5) . . ?
C11 C12 C13 118.0(5) . . ?
N2 C13 C12 122.0(5) . . ?
C15 C14 N1 121.3(4) . . ?
C15 C14 C1 124.7(5) . . ?
N1 C14 C1 114.0(4) . . ?
C14 C15 C16 117.2(5) . . ?
C17 C16 C15 121.8(6) . . ?
C16 C17 C18 118.6(5) . . ?
N1 C18 C17 122.4(5) . . ?
C24 C19 C20 118.8(5) . . ?
C24 C19 P1 122.5(4) . . ?
C20 C19 P1 118.7(4) . . ?
C21 C20 C19 119.8(5) . . ?
C22 C21 C20 120.5(5) . . ?
C21 C22 C23 120.0(6) . . ?
C24 C23 C22 120.8(5) . . ?
C23 C24 C19 120.1(5) . . ?
C32 C31 C44 125.8(6) . . ?
C32 C31 P2 110.0(4) . . ?
C44 C31 P2 123.5(4) . . ?
C31 C32 C37 113.6(6) . . ?
C31 C32 C33 122.8(6) . . ?
C37 C32 C33 123.1(6) . . ?
C34 C33 C32 115.2(8) . . ?
C33 C34 C35 109.2(7) . . ?
C36 C35 C34 110.6(7) . . ?
C35 C36 C37 112.6(8) . . ?
C38 C37 C32 116.8(6) . . ?
C38 C37 C36 126.2(7) . . ?
C32 C37 C36 117.0(7) . . ?
C37 C38 C39 133.3(6) . . ?
C37 C38 P2 108.0(5) . . ?
C39 C38 P2 118.6(5) . . ?
N4 C39 C40 123.2(7) . . ?
N4 C39 C38 114.3(5) . . ?
C40 C39 C38 122.5(7) . . ?
C39 C40 C41 115.6(8) . . ?
C42 C41 C40 120.2(7) . . ?
C43 C42 C41 120.4(7) . . ?
N4 C43 C42 122.5(7) . . ?
N3 C44 C45 119.6(6) . . ?
N3 C44 C31 116.5(5) . . ?
C45 C44 C31 124.0(7) . . ?
C46 C45 C44 121.6(8) . . ?
C45 C46 C47 118.6(6) . . ?
C48 C47 C46 118.2(7) . . ?
C47 C48 N3 124.2(7) . . ?
C54 C49 C50 119.1(6) . . ?
C54 C49 P2 121.4(5) . . ?
C50 C49 P2 119.5(4) . . ?
C51 C50 C49 121.1(5) . . ?
C50 C51 C52 119.8(6) . . ?
C51 C52 C53 119.5(6) . . ?
C52 C53 C54 121.0(6) . . ?
C53 C54 C49 119.3(6) . . ?
N100 C100 C101 177.9(6) . . ?
C102 C101 C103 118.5(5) . . ?
C102 C101 C100 121.7(5) . . ?
C103 C101 C100 119.8(6) . . ?
C104 C102 C101 120.0(5) . . ?
C105 C103 C101 119.9(6) . . ?
C102 C104 C106 120.5(7) . . ?
C106 C105 C103 121.5(5) . . ?
C105 C106 C104 119.4(6) . . ?
C105 C106 C107 123.4(5) . . ?
C104 C106 C107 117.2(6) . . ?
C108 C107 C106 125.2(6) . . ?
C107 C108 C109 126.4(6) . . ?
C110 C109 C111 117.5(5) . . ?
C110 C109 C108 122.7(5) . . ?
C111 C109 C108 119.8(6) . . ?
C113 C110 C109 121.4(6) . . ?
C112 C111 C109 120.4(6) . . ?
C114 C112 C111 122.3(6) . . ?
C110 C113 C114 120.5(7) . . ?
C112 C114 C113 117.7(6) . . ?
C112 C114 C115 120.9(5) . . ?
C113 C114 C115 121.4(6) . . ?
C116 C115 C114 178.2(6) . . ?
C115 C116 C117 177.1(6) . . ?
C116 C117 C118 116.4(5) . . ?
C218 C118 C117 111.9(5) . . ?
N200 C200 C201 176.8(6) . . ?
C202 C201 C203 119.2(5) . . ?
C202 C201 C200 121.4(5) . . ?
C203 C201 C200 119.3(5) . . ?
C205 C202 C201 120.0(5) . . ?
C201 C203 C204 120.4(6) . . ?
C203 C204 C206 120.7(5) . . ?
C202 C205 C206 123.1(6) . . ?
C204 C206 C205 116.3(5) . . ?
C204 C206 C207 122.4(5) . . ?
C205 C206 C207 121.3(5) . . ?
C208 C207 C206 125.9(6) . . ?
C207 C208 C209 126.5(6) . . ?
C210 C209 C211 118.4(5) . . ?
C210 C209 C208 122.5(5) . . ?
C211 C209 C208 119.1(6) . . ?
C209 C210 C212 121.1(5) . . ?
C209 C211 C213 121.6(6) . . ?
C210 C212 C214 120.8(5) . . ?
C214 C213 C211 119.7(6) . . ?
C213 C214 C212 118.4(5) . . ?
C213 C214 C215 121.5(5) . . ?
C212 C214 C215 120.1(5) . . ?
C216 C215 C214 175.0(6) . . ?
C215 C216 C217 174.2(6) . . ?
C216 C217 C218 111.5(5) . 2_575 ?
C118 C218 C217 114.1(6) . 2_575 ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        26.42
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.124
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 899322'
_audit_update_record             
;
2012-08-31 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;
#TrackingRef 'compound_8.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C176 H148 B4 Cl0 Cu4 F16 N12 P4'
_chemical_formula_sum            'C176 H148 B4 Cl0 Cu4 F16 N12 P4'
_chemical_formula_weight         3156.34

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'
N N 0.0061 0.0033 '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'
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'
B B 0.0013 0.0007 '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                   15.582(3)
_cell_length_b                   17.047(2)
_cell_length_c                   22.619(2)
_cell_angle_alpha                102.262(3)
_cell_angle_beta                 104.435(3)
_cell_angle_gamma                102.171(3)
_cell_volume                     5460.5(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.27
_cell_measurement_theta_max      26.60

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1628
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            40112
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0963
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         26.60
_reflns_number_total             21964
_reflns_number_gt                13244
_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)+(0.0947P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00122(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         21964
_refine_ls_number_parameters     974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_ref         0.1976
_refine_ls_wR_factor_gt          0.1874
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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 0.22921(3) 0.33235(3) 0.31049(2) 0.02333(13) Uani 1 1 d . . .
Cu2 Cu 0.09421(3) 0.36110(3) 0.35256(2) 0.02426(13) Uani 1 1 d . . .
P1 P 0.24542(6) 0.41107(6) 0.41487(4) 0.0208(2) Uani 1 1 d . . .
P2 P 0.19107(7) 0.19585(7) 0.30565(5) 0.0251(2) Uani 1 1 d . . .
N1 N 0.3678(2) 0.3842(2) 0.33462(15) 0.0248(7) Uani 1 1 d . . .
N2 N 0.0657(2) 0.3779(2) 0.43751(14) 0.0237(7) Uani 1 1 d . . .
N3 N -0.0068(2) 0.2664(2) 0.28384(15) 0.0276(8) Uani 1 1 d . . .
N4 N 0.3832(2) 0.1989(2) 0.35825(16) 0.0291(8) Uani 1 1 d . . .
N100 N 0.1719(2) 0.3597(2) 0.23173(15) 0.0295(8) Uani 1 1 d . . .
N200 N 0.0675(2) 0.4607(2) 0.32085(15) 0.0273(7) Uani 1 1 d . . .
C1 C 0.3599(2) 0.3946(3) 0.43904(17) 0.0241(8) Uani 1 1 d . . .
C2 C 0.3736(3) 0.3717(2) 0.49386(17) 0.0246(8) Uani 1 1 d . . .
C3 C 0.4566(3) 0.3449(3) 0.52448(19) 0.0303(9) Uani 1 1 d . . .
H3A H 0.5074 0.3943 0.5487 0.036 Uiso 1 1 calc R . .
H3B H 0.4756 0.3134 0.4914 0.036 Uiso 1 1 calc R . .
C4 C 0.4371(3) 0.2918(3) 0.5681(2) 0.0344(10) Uani 1 1 d . . .
H4A H 0.3941 0.2381 0.5431 0.041 Uiso 1 1 calc R . .
H4B H 0.4938 0.2822 0.5907 0.041 Uiso 1 1 calc R . .
C5 C 0.3966(3) 0.3355(3) 0.6153(2) 0.0384(11) Uani 1 1 d . . .
H5A H 0.4385 0.3904 0.6386 0.046 Uiso 1 1 calc R . .
H5B H 0.3902 0.3038 0.6456 0.046 Uiso 1 1 calc R . .
C6 C 0.3014(3) 0.3449(3) 0.58201(19) 0.0304(9) Uani 1 1 d . . .
H6A H 0.2551 0.2920 0.5721 0.037 Uiso 1 1 calc R . .
H6B H 0.2862 0.3862 0.6113 0.037 Uiso 1 1 calc R . .
C7 C 0.2969(3) 0.3705(2) 0.52162(17) 0.0242(8) Uani 1 1 d . . .
C8 C 0.2240(3) 0.3895(3) 0.48574(17) 0.0259(9) Uani 1 1 d . . .
C9 C 0.1330(3) 0.3900(2) 0.49299(18) 0.0236(8) Uani 1 1 d . . .
C10 C 0.1145(3) 0.4051(3) 0.5504(2) 0.0333(10) Uani 1 1 d . . .
H10 H 0.1607 0.4143 0.5882 0.040 Uiso 1 1 calc R . .
C11 C 0.0240(3) 0.4063(3) 0.5505(2) 0.0378(11) Uani 1 1 d . . .
H11 H 0.0099 0.4155 0.5886 0.045 Uiso 1 1 calc R . .
C12 C -0.0432(3) 0.3937(3) 0.4939(2) 0.0354(10) Uani 1 1 d . . .
H12 H -0.1032 0.3936 0.4928 0.042 Uiso 1 1 calc R . .
C13 C -0.0186(3) 0.3815(3) 0.4393(2) 0.0293(9) Uani 1 1 d . . .
H13 H -0.0631 0.3752 0.4013 0.035 Uiso 1 1 calc R . .
C14 C 0.4163(2) 0.4006(2) 0.39650(17) 0.0211(8) Uani 1 1 d . . .
C15 C 0.5126(3) 0.4237(2) 0.41661(19) 0.0264(9) Uani 1 1 d . . .
H15 H 0.5452 0.4351 0.4594 0.032 Uiso 1 1 calc R . .
C16 C 0.5591(3) 0.4294(3) 0.37246(19) 0.0297(9) Uani 1 1 d . . .
H16 H 0.6232 0.4449 0.3852 0.036 Uiso 1 1 calc R . .
C17 C 0.5096(3) 0.4120(3) 0.3091(2) 0.0311(9) Uani 1 1 d . . .
H17 H 0.5394 0.4153 0.2785 0.037 Uiso 1 1 calc R . .
C18 C 0.4139(3) 0.3893(3) 0.29250(19) 0.0296(9) Uani 1 1 d . . .
H18 H 0.3803 0.3770 0.2499 0.036 Uiso 1 1 calc R . .
C19 C 0.2702(2) 0.5251(3) 0.42979(18) 0.0248(8) Uani 1 1 d . . .
C20 C 0.2870(3) 0.5595(3) 0.38232(19) 0.0293(9) Uani 1 1 d . . .
H20 H 0.2849 0.5252 0.3437 0.035 Uiso 1 1 calc R . .
C21 C 0.3071(3) 0.6458(3) 0.3925(2) 0.0397(11) Uani 1 1 d . . .
H21 H 0.3199 0.6693 0.3610 0.048 Uiso 1 1 calc R . .
C22 C 0.3081(3) 0.6963(3) 0.4493(2) 0.0415(11) Uani 1 1 d . . .
H22 H 0.3205 0.7538 0.4556 0.050 Uiso 1 1 calc R . .
C23 C 0.2910(3) 0.6623(3) 0.4964(2) 0.0372(11) Uani 1 1 d . . .
H23 H 0.2931 0.6969 0.5349 0.045 Uiso 1 1 calc R . .
C24 C 0.2705(3) 0.5760(3) 0.4867(2) 0.0307(9) Uani 1 1 d . . .
H24 H 0.2572 0.5527 0.5181 0.037 Uiso 1 1 calc R . .
C31 C 0.0764(3) 0.1679(3) 0.31322(19) 0.0284(9) Uani 1 1 d . . .
C32 C 0.0791(3) 0.1438(3) 0.3666(2) 0.0303(9) Uani 1 1 d . . .
C33 C 0.0000(3) 0.1304(3) 0.3932(2) 0.0352(10) Uani 1 1 d . . .
H33A H -0.0568 0.1035 0.3585 0.042 Uiso 1 1 calc R . .
H33B H -0.0043 0.1843 0.4150 0.042 Uiso 1 1 calc R . .
C34 C 0.0096(3) 0.0775(3) 0.4390(2) 0.0460(12) Uani 1 1 d . . .
H34A H 0.0020 0.0203 0.4160 0.055 Uiso 1 1 calc R . .
H34B H -0.0381 0.0775 0.4596 0.055 Uiso 1 1 calc R . .
C35 C 0.1051(3) 0.1127(4) 0.4894(3) 0.0517(14) Uani 1 1 d . . .
H35A H 0.1085 0.0825 0.5214 0.062 Uiso 1 1 calc R . .
H35B H 0.1142 0.1710 0.5102 0.062 Uiso 1 1 calc R . .
C36 C 0.1813(3) 0.1046(3) 0.4587(2) 0.0389(11) Uani 1 1 d . . .
H36A H 0.2407 0.1358 0.4898 0.047 Uiso 1 1 calc R . .
H36B H 0.1808 0.0463 0.4470 0.047 Uiso 1 1 calc R . .
C37 C 0.1707(3) 0.1363(3) 0.40006(19) 0.0313(9) Uani 1 1 d . . .
C38 C 0.2365(3) 0.1581(3) 0.37294(18) 0.0267(9) Uani 1 1 d . . .
C39 C 0.3329(3) 0.1543(3) 0.38729(18) 0.0262(9) Uani 1 1 d . . .
C40 C 0.3715(3) 0.1094(3) 0.4253(2) 0.0377(11) Uani 1 1 d . . .
H40 H 0.3358 0.0786 0.4444 0.045 Uiso 1 1 calc R . .
C41 C 0.4631(3) 0.1098(3) 0.4353(2) 0.0386(11) Uani 1 1 d . . .
H41 H 0.4893 0.0796 0.4610 0.046 Uiso 1 1 calc R . .
C42 C 0.5140(3) 0.1558(3) 0.4067(2) 0.0359(10) Uani 1 1 d . . .
H42 H 0.5760 0.1586 0.4130 0.043 Uiso 1 1 calc R . .
C43 C 0.4703(3) 0.1983(3) 0.3676(2) 0.0341(10) Uani 1 1 d . . .
H43 H 0.5044 0.2279 0.3469 0.041 Uiso 1 1 calc R . .
C44 C -0.0039(3) 0.1854(3) 0.27195(19) 0.0314(9) Uani 1 1 d . . .
C45 C -0.0729(3) 0.1223(3) 0.2249(2) 0.0408(11) Uani 1 1 d . . .
H45 H -0.0691 0.0676 0.2174 0.049 Uiso 1 1 calc R . .
C46 C -0.1474(3) 0.1405(3) 0.1891(2) 0.0460(12) Uani 1 1 d . . .
H46 H -0.1942 0.0985 0.1572 0.055 Uiso 1 1 calc R . .
C47 C -0.1514(3) 0.2223(3) 0.2014(2) 0.0368(11) Uani 1 1 d . . .
H47 H -0.2015 0.2361 0.1782 0.044 Uiso 1 1 calc R . .
C48 C -0.0800(3) 0.2833(3) 0.24839(19) 0.0302(9) Uani 1 1 d . . .
H48 H -0.0827 0.3384 0.2559 0.036 Uiso 1 1 calc R . .
C49 C 0.1938(3) 0.1199(3) 0.23645(19) 0.0306(9) Uani 1 1 d . . .
C50 C 0.1619(3) 0.0343(3) 0.2283(2) 0.0425(11) Uani 1 1 d . . .
H50 H 0.1350 0.0154 0.2569 0.051 Uiso 1 1 calc R . .
C51 C 0.1701(4) -0.0222(3) 0.1781(3) 0.0542(14) Uani 1 1 d . . .
H51 H 0.1487 -0.0793 0.1727 0.065 Uiso 1 1 calc R . .
C52 C 0.2104(3) 0.0061(3) 0.1355(2) 0.0476(13) Uani 1 1 d . . .
H52 H 0.2159 -0.0321 0.1015 0.057 Uiso 1 1 calc R . .
C53 C 0.2424(3) 0.0907(3) 0.1434(2) 0.0406(11) Uani 1 1 d . . .
H53 H 0.2688 0.1094 0.1145 0.049 Uiso 1 1 calc R . .
C54 C 0.2352(3) 0.1479(3) 0.19429(19) 0.0322(10) Uani 1 1 d . . .
H54 H 0.2581 0.2050 0.2002 0.039 Uiso 1 1 calc R . .
C100 C 0.1248(3) 0.3797(3) 0.19460(19) 0.0301(9) Uani 1 1 d . . .
C101 C 0.0624(3) 0.4059(3) 0.14869(19) 0.0338(10) Uani 1 1 d . . .
C102 C 0.0920(4) 0.4843(4) 0.1398(2) 0.0445(12) Uani 1 1 d . . .
H102 H 0.1519 0.5182 0.1605 0.053 Uiso 1 1 calc R . .
C103 C -0.0267(3) 0.3541(3) 0.1158(2) 0.0416(11) Uani 1 1 d . . .
H103 H -0.0456 0.3014 0.1214 0.050 Uiso 1 1 calc R . .
C104 C -0.0859(4) 0.3824(4) 0.0751(2) 0.0510(14) Uani 1 1 d . . .
H104 H -0.1447 0.3472 0.0525 0.061 Uiso 1 1 calc R . .
C105 C 0.0272(4) 0.5104(4) 0.0980(2) 0.0513(14) Uani 1 1 d . . .
H105 H 0.0446 0.5626 0.0913 0.062 Uiso 1 1 calc R . .
C106 C -0.0627(4) 0.4588(4) 0.0664(2) 0.0554(16) Uani 1 1 d . . .
C107 C -0.1370(4) 0.4871(4) 0.0250(2) 0.0540(14) Uani 1 1 d . . .
H107 H -0.1950 0.4494 0.0047 0.065 Uiso 1 1 calc R . .
C108 C -0.1232(4) 0.5590(4) 0.0171(2) 0.0548(14) Uani 1 1 d . . .
H108 H -0.0651 0.5967 0.0372 0.066 Uiso 1 1 calc R . .
C109 C -0.1975(4) 0.5870(4) -0.0238(2) 0.0530(15) Uani 1 1 d . . .
C110 C -0.2922(4) 0.5483(4) -0.0435(2) 0.0580(15) Uani 1 1 d . . .
H110 H -0.3139 0.4996 -0.0331 0.070 Uiso 1 1 calc R . .
C111 C -0.1691(4) 0.6573(4) -0.0404(2) 0.0532(15) Uani 1 1 d . . .
H111 H -0.1062 0.6835 -0.0280 0.064 Uiso 1 1 calc R . .
C112 C -0.3544(4) 0.5816(4) -0.0785(2) 0.0515(13) Uani 1 1 d . . .
H112 H -0.4172 0.5547 -0.0915 0.062 Uiso 1 1 calc R . .
C113 C -0.2294(3) 0.6920(4) -0.0750(2) 0.0486(13) Uani 1 1 d . . .
H113 H -0.2066 0.7406 -0.0852 0.058 Uiso 1 1 calc R . .
C114 C -0.3239(3) 0.6548(3) -0.09454(19) 0.0403(12) Uani 1 1 d . . .
C115 C -0.3845(3) 0.6941(3) -0.12802(19) 0.0334(10) Uani 1 1 d . . .
C116 C -0.4308(3) 0.7313(3) -0.1561(2) 0.0363(10) Uani 1 1 d . . .
C117 C -0.4838(3) 0.7812(3) -0.1874(2) 0.0376(10) Uani 1 1 d . . .
H11A H -0.5424 0.7447 -0.2165 0.045 Uiso 1 1 calc R . .
H11B H -0.4500 0.8076 -0.2120 0.045 Uiso 1 1 calc R . .
C118 C -0.5016(3) 0.8491(3) -0.1385(2) 0.0394(11) Uani 1 1 d . . .
H11C H -0.4433 0.8829 -0.1073 0.047 Uiso 1 1 calc R . .
H11D H -0.5290 0.8855 -0.1600 0.047 Uiso 1 1 calc R . .
C119 C -0.5654(3) 0.8113(3) -0.1045(2) 0.0448(12) Uani 1 1 d . . .
H11E H -0.6231 0.7768 -0.1360 0.054 Uiso 1 1 calc R . .
H11F H -0.5375 0.7752 -0.0829 0.054 Uiso 1 1 calc R . .
C120 C -0.5855(4) 0.8749(4) -0.0570(3) 0.0560(15) Uani 1 1 d . . .
H12A H -0.5281 0.9069 -0.0241 0.067 Uiso 1 1 calc R . .
H12B H -0.6094 0.9133 -0.0781 0.067 Uiso 1 1 calc R . .
C121 C -0.6527(4) 0.8387(4) -0.0266(3) 0.0554(14) Uani 1 1 d . . .
H12C H -0.6307 0.7977 -0.0078 0.067 Uiso 1 1 calc R . .
H12D H -0.7113 0.8096 -0.0593 0.067 Uiso 1 1 calc R . .
C122 C -0.6688(4) 0.9028(4) 0.0246(2) 0.0551(14) Uani 1 1 d . . .
H12E H -0.7115 0.8739 0.0428 0.066 Uiso 1 1 calc R . .
H12F H -0.6109 0.9302 0.0582 0.066 Uiso 1 1 calc R . .
C123 C -0.7062(4) 0.9674(4) 0.0008(2) 0.0492(13) Uani 1 1 d . . .
C124 C -0.2658(4) 0.9829(3) 0.0207(2) 0.0444(12) Uani 1 1 d . . .
C125 C -0.2332(3) 0.9205(3) 0.0466(2) 0.0395(11) Uani 1 1 d . . .
C126 C -0.1424(4) 0.9377(3) 0.0849(2) 0.0481(12) Uani 1 1 d . . .
H126 H -0.1016 0.9901 0.0933 0.058 Uiso 1 1 calc R . .
C127 C -0.2926(4) 0.8407(3) 0.0345(2) 0.0460(12) Uani 1 1 d . . .
H127 H -0.3533 0.8271 0.0086 0.055 Uiso 1 1 calc R . .
C128 C -0.1119(3) 0.8777(3) 0.1109(2) 0.0465(12) Uani 1 1 d . . .
H128 H -0.0507 0.8903 0.1355 0.056 Uiso 1 1 calc R . .
C129 C -0.2611(3) 0.7820(3) 0.0612(2) 0.0413(11) Uani 1 1 d . . .
H129 H -0.3013 0.7293 0.0523 0.050 Uiso 1 1 calc R . .
C130 C -0.1714(3) 0.7992(3) 0.1007(2) 0.0398(11) Uani 1 1 d . . .
C131 C -0.1435(3) 0.7364(3) 0.1297(2) 0.0397(11) Uani 1 1 d . . .
H131 H -0.1900 0.6889 0.1247 0.048 Uiso 1 1 calc R . .
C132 C -0.0582(3) 0.7394(3) 0.1627(2) 0.0377(10) Uani 1 1 d . . .
H132 H -0.0105 0.7844 0.1651 0.045 Uiso 1 1 calc R . .
C133 C -0.0333(3) 0.6780(3) 0.1956(2) 0.0336(10) Uani 1 1 d . . .
C134 C -0.0970(3) 0.6078(3) 0.1966(2) 0.0407(11) Uani 1 1 d . . .
H134 H -0.1589 0.5970 0.1738 0.049 Uiso 1 1 calc R . .
C135 C 0.0598(3) 0.6913(3) 0.2294(2) 0.0460(12) Uani 1 1 d . . .
H135 H 0.1039 0.7376 0.2294 0.055 Uiso 1 1 calc R . .
C136 C -0.0708(3) 0.5543(3) 0.2301(2) 0.0373(10) Uani 1 1 d . . .
H136 H -0.1149 0.5083 0.2304 0.045 Uiso 1 1 calc R . .
C137 C 0.0868(3) 0.6372(3) 0.2624(2) 0.0437(12) Uani 1 1 d . . .
H137 H 0.1488 0.6463 0.2840 0.052 Uiso 1 1 calc R . .
C138 C 0.0207(3) 0.5682(3) 0.26348(19) 0.0316(9) Uani 1 1 d . . .
C139 C 0.0485(3) 0.5089(3) 0.29681(18) 0.0303(9) Uani 1 1 d . . .
F1 F 0.2334(4) 0.6657(4) 0.1516(4) 0.203(4) Uani 1 1 d . . .
F2 F 0.2842(6) 0.7424(5) 0.0953(3) 0.221(4) Uani 1 1 d . . .
F3 F 0.1333(5) 0.7016(3) 0.0850(2) 0.142(2) Uani 1 1 d . . .
F4 F 0.2347(4) 0.7964(3) 0.1714(2) 0.1261(18) Uani 1 1 d . . .
F5 F 0.76599(18) 0.39362(18) 0.37282(12) 0.0438(7) Uani 1 1 d . . .
F6 F 0.85736(17) 0.44068(18) 0.31706(13) 0.0451(7) Uani 1 1 d . . .
F7 F 0.72447(17) 0.47764(17) 0.31185(12) 0.0408(6) Uani 1 1 d . . .
F8 F 0.7198(2) 0.34375(18) 0.26444(12) 0.0523(7) Uani 1 1 d . . .
B1 B 0.2232(6) 0.7239(6) 0.1240(4) 0.073(2) Uani 1 1 d . . .
B2 B 0.7664(3) 0.4142(3) 0.3163(2) 0.0310(11) 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 N100 1.981(3) . ?
Cu1 N1 2.037(3) . ?
Cu1 P2 2.2485(14) . ?
Cu1 P1 2.3776(11) . ?
Cu1 Cu2 2.6086(9) . ?
Cu2 N3 2.035(3) . ?
Cu2 N2 2.053(3) . ?
Cu2 N200 2.058(4) . ?
Cu2 P1 2.2916(12) . ?
P1 C8 1.811(4) . ?
P1 C1 1.830(4) . ?
P1 C19 1.838(4) . ?
P2 C31 1.810(4) . ?
P2 C38 1.817(4) . ?
P2 C49 1.823(4) . ?
N1 C18 1.335(5) . ?
N1 C14 1.351(5) . ?
N2 C13 1.339(5) . ?
N2 C9 1.364(5) . ?
N3 C48 1.345(5) . ?
N3 C44 1.362(5) . ?
N4 C43 1.323(5) . ?
N4 C39 1.358(5) . ?
N100 C100 1.131(5) . ?
N200 C139 1.128(5) . ?
C1 C2 1.359(5) . ?
C1 C14 1.462(5) . ?
C2 C7 1.481(5) . ?
C2 C3 1.516(5) . ?
C3 C4 1.516(6) . ?
C4 C5 1.513(6) . ?
C5 C6 1.546(6) . ?
C6 C7 1.510(5) . ?
C7 C8 1.364(5) . ?
C8 C9 1.468(5) . ?
C9 C10 1.382(5) . ?
C10 C11 1.416(6) . ?
C11 C12 1.379(6) . ?
C12 C13 1.368(6) . ?
C14 C15 1.395(5) . ?
C15 C16 1.379(5) . ?
C16 C17 1.381(6) . ?
C17 C18 1.388(6) . ?
C19 C20 1.381(6) . ?
C19 C24 1.390(6) . ?
C20 C21 1.393(6) . ?
C21 C22 1.381(7) . ?
C22 C23 1.373(7) . ?
C23 C24 1.394(6) . ?
C31 C32 1.350(6) . ?
C31 C44 1.490(6) . ?
C32 C37 1.485(6) . ?
C32 C33 1.497(6) . ?
C33 C34 1.511(6) . ?
C34 C35 1.536(7) . ?
C35 C36 1.533(7) . ?
C36 C37 1.521(6) . ?
C37 C38 1.348(6) . ?
C38 C39 1.473(5) . ?
C39 C40 1.379(6) . ?
C40 C41 1.386(6) . ?
C41 C42 1.369(6) . ?
C42 C43 1.397(6) . ?
C44 C45 1.380(6) . ?
C45 C46 1.373(6) . ?
C46 C47 1.380(7) . ?
C47 C48 1.379(6) . ?
C49 C54 1.388(6) . ?
C49 C50 1.393(6) . ?
C50 C51 1.376(7) . ?
C51 C52 1.389(7) . ?
C52 C53 1.380(7) . ?
C53 C54 1.388(6) . ?
C100 C101 1.449(6) . ?
C101 C103 1.396(7) . ?
C101 C102 1.394(7) . ?
C102 C105 1.414(6) . ?
C103 C104 1.373(6) . ?
C104 C106 1.345(8) . ?
C105 C106 1.400(8) . ?
C106 C107 1.529(7) . ?
C107 C108 1.258(7) . ?
C108 C109 1.521(7) . ?
C109 C111 1.350(8) . ?
C109 C110 1.395(8) . ?
C110 C112 1.389(7) . ?
C111 C113 1.381(7) . ?
C112 C114 1.394(7) . ?
C113 C114 1.388(7) . ?
C114 C115 1.428(6) . ?
C115 C116 1.208(6) . ?
C116 C117 1.473(6) . ?
C117 C118 1.545(6) . ?
C118 C119 1.521(7) . ?
C119 C120 1.498(7) . ?
C120 C121 1.490(8) . ?
C121 C122 1.523(7) . ?
C122 C123 1.486(7) . ?
C123 C124 1.171(7) 2_475 ?
C124 C123 1.171(7) 2_475 ?
C124 C125 1.439(6) . ?
C125 C126 1.395(7) . ?
C125 C127 1.403(7) . ?
C126 C128 1.392(7) . ?
C127 C129 1.386(7) . ?
C128 C130 1.394(7) . ?
C129 C130 1.389(6) . ?
C130 C131 1.456(6) . ?
C131 C132 1.336(6) . ?
C132 C133 1.471(6) . ?
C133 C134 1.393(6) . ?
C133 C135 1.404(6) . ?
C134 C136 1.368(6) . ?
C135 C137 1.374(6) . ?
C136 C138 1.379(6) . ?
C137 C138 1.399(6) . ?
C138 C139 1.457(6) . ?
F1 B1 1.295(9) . ?
F2 B1 1.301(9) . ?
F3 B1 1.380(10) . ?
F4 B1 1.400(9) . ?
F5 B2 1.396(5) . ?
F6 B2 1.389(5) . ?
F7 B2 1.385(5) . ?
F8 B2 1.399(6) . ?

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
N100 Cu1 N1 106.91(14) . . ?
N100 Cu1 P2 115.21(11) . . ?
N1 Cu1 P2 113.16(10) . . ?
N100 Cu1 P1 124.47(11) . . ?
N1 Cu1 P1 84.57(9) . . ?
P2 Cu1 P1 108.37(4) . . ?
N100 Cu1 Cu2 89.11(10) . . ?
N1 Cu1 Cu2 136.97(9) . . ?
P2 Cu1 Cu2 93.91(3) . . ?
P1 Cu1 Cu2 54.48(3) . . ?
N3 Cu2 N2 110.63(13) . . ?
N3 Cu2 N200 99.29(13) . . ?
N2 Cu2 N200 104.39(13) . . ?
N3 Cu2 P1 148.10(10) . . ?
N2 Cu2 P1 84.66(9) . . ?
N200 Cu2 P1 103.81(10) . . ?
N3 Cu2 Cu1 95.76(9) . . ?
N2 Cu2 Cu1 137.21(9) . . ?
N200 Cu2 Cu1 103.76(9) . . ?
P1 Cu2 Cu1 57.62(3) . . ?
C8 P1 C1 90.45(17) . . ?
C8 P1 C19 105.62(19) . . ?
C1 P1 C19 103.54(17) . . ?
C8 P1 Cu2 95.52(12) . . ?
C1 P1 Cu2 148.88(13) . . ?
C19 P1 Cu2 104.15(11) . . ?
C8 P1 Cu1 136.90(14) . . ?
C1 P1 Cu1 87.04(12) . . ?
C19 P1 Cu1 116.79(13) . . ?
Cu2 P1 Cu1 67.90(3) . . ?
C31 P2 C38 90.76(18) . . ?
C31 P2 C49 108.00(19) . . ?
C38 P2 C49 104.97(19) . . ?
C31 P2 Cu1 108.12(14) . . ?
C38 P2 Cu1 121.88(14) . . ?
C49 P2 Cu1 118.94(14) . . ?
C18 N1 C14 118.6(3) . . ?
C18 N1 Cu1 124.0(3) . . ?
C14 N1 Cu1 116.4(2) . . ?
C13 N2 C9 119.1(3) . . ?
C13 N2 Cu2 119.9(3) . . ?
C9 N2 Cu2 120.9(2) . . ?
C48 N3 C44 117.8(4) . . ?
C48 N3 Cu2 119.5(3) . . ?
C44 N3 Cu2 122.7(3) . . ?
C43 N4 C39 118.2(3) . . ?
C100 N100 Cu1 163.3(3) . . ?
C139 N200 Cu2 172.1(3) . . ?
C2 C1 C14 131.1(3) . . ?
C2 C1 P1 110.4(3) . . ?
C14 C1 P1 118.3(3) . . ?
C1 C2 C7 114.3(3) . . ?
C1 C2 C3 125.0(4) . . ?
C7 C2 C3 120.7(3) . . ?
C2 C3 C4 112.6(3) . . ?
C5 C4 C3 110.0(4) . . ?
C4 C5 C6 111.7(3) . . ?
C7 C6 C5 113.7(3) . . ?
C8 C7 C2 113.6(3) . . ?
C8 C7 C6 125.9(4) . . ?
C2 C7 C6 120.4(3) . . ?
C7 C8 C9 131.5(4) . . ?
C7 C8 P1 111.2(3) . . ?
C9 C8 P1 117.2(3) . . ?
N2 C9 C10 120.6(3) . . ?
N2 C9 C8 114.4(3) . . ?
C10 C9 C8 124.9(3) . . ?
C9 C10 C11 118.9(4) . . ?
C12 C11 C10 119.6(4) . . ?
C13 C12 C11 117.9(4) . . ?
N2 C13 C12 123.8(4) . . ?
N1 C14 C15 121.2(3) . . ?
N1 C14 C1 114.5(3) . . ?
C15 C14 C1 124.2(3) . . ?
C16 C15 C14 119.4(4) . . ?
C17 C16 C15 119.5(3) . . ?
C16 C17 C18 118.0(4) . . ?
N1 C18 C17 123.3(4) . . ?
C20 C19 C24 120.2(4) . . ?
C20 C19 P1 118.4(3) . . ?
C24 C19 P1 121.4(3) . . ?
C19 C20 C21 119.7(4) . . ?
C22 C21 C20 119.9(4) . . ?
C21 C22 C23 120.5(4) . . ?
C22 C23 C24 120.0(4) . . ?
C19 C24 C23 119.6(4) . . ?
C32 C31 C44 126.1(4) . . ?
C32 C31 P2 110.4(3) . . ?
C44 C31 P2 122.6(3) . . ?
C31 C32 C37 113.8(4) . . ?
C31 C32 C33 124.4(4) . . ?
C37 C32 C33 121.7(4) . . ?
C32 C33 C34 112.9(4) . . ?
C33 C34 C35 109.7(4) . . ?
C34 C35 C36 110.7(4) . . ?
C37 C36 C35 113.1(4) . . ?
C38 C37 C32 114.1(4) . . ?
C38 C37 C36 126.9(4) . . ?
C32 C37 C36 119.0(4) . . ?
C37 C38 C39 131.9(4) . . ?
C37 C38 P2 110.3(3) . . ?
C39 C38 P2 117.8(3) . . ?
N4 C39 C40 120.8(4) . . ?
N4 C39 C38 113.7(3) . . ?
C40 C39 C38 125.4(4) . . ?
C39 C40 C41 120.6(4) . . ?
C42 C41 C40 118.4(4) . . ?
C41 C42 C43 118.2(4) . . ?
N4 C43 C42 123.7(4) . . ?
N3 C44 C45 121.6(4) . . ?
N3 C44 C31 116.8(4) . . ?
C45 C44 C31 121.5(4) . . ?
C46 C45 C44 119.9(4) . . ?
C45 C46 C47 118.8(4) . . ?
C46 C47 C48 119.1(4) . . ?
N3 C48 C47 122.8(4) . . ?
C54 C49 C50 119.7(4) . . ?
C54 C49 P2 119.1(3) . . ?
C50 C49 P2 120.9(3) . . ?
C51 C50 C49 120.3(5) . . ?
C50 C51 C52 119.9(5) . . ?
C53 C52 C51 120.2(4) . . ?
C52 C53 C54 120.1(4) . . ?
C53 C54 C49 119.8(4) . . ?
N100 C100 C101 177.8(4) . . ?
C103 C101 C102 121.0(4) . . ?
C103 C101 C100 120.1(4) . . ?
C102 C101 C100 118.9(4) . . ?
C101 C102 C105 117.4(5) . . ?
C104 C103 C101 118.8(5) . . ?
C106 C104 C103 122.9(5) . . ?
C106 C105 C102 121.1(5) . . ?
C104 C106 C105 118.7(4) . . ?
C104 C106 C107 118.5(5) . . ?
C105 C106 C107 122.8(6) . . ?
C108 C107 C106 123.0(6) . . ?
C107 C108 C109 122.8(6) . . ?
C111 C109 C110 117.5(5) . . ?
C111 C109 C108 116.7(5) . . ?
C110 C109 C108 125.7(6) . . ?
C109 C110 C112 120.8(5) . . ?
C109 C111 C113 122.9(5) . . ?
C114 C112 C110 120.8(5) . . ?
C111 C113 C114 120.4(5) . . ?
C112 C114 C113 117.5(4) . . ?
C112 C114 C115 123.5(5) . . ?
C113 C114 C115 119.0(5) . . ?
C116 C115 C114 175.7(5) . . ?
C115 C116 C117 176.6(5) . . ?
C116 C117 C118 111.5(4) . . ?
C119 C118 C117 111.8(4) . . ?
C120 C119 C118 113.7(5) . . ?
C121 C120 C119 114.2(5) . . ?
C120 C121 C122 114.2(5) . . ?
C123 C122 C121 113.6(4) . . ?
C124 C123 C122 176.6(5) 2_475 . ?
C123 C124 C125 178.8(7) 2_475 . ?
C126 C125 C127 118.0(4) . . ?
C126 C125 C124 121.3(5) . . ?
C127 C125 C124 120.7(4) . . ?
C128 C126 C125 121.0(5) . . ?
C129 C127 C125 120.1(4) . . ?
C126 C128 C130 121.3(5) . . ?
C130 C129 C127 122.3(5) . . ?
C129 C130 C128 117.2(4) . . ?
C129 C130 C131 119.9(5) . . ?
C128 C130 C131 122.9(4) . . ?
C132 C131 C130 127.0(5) . . ?
C131 C132 C133 125.7(4) . . ?
C134 C133 C135 117.7(4) . . ?
C134 C133 C132 123.7(4) . . ?
C135 C133 C132 118.5(4) . . ?
C136 C134 C133 121.5(4) . . ?
C137 C135 C133 121.1(4) . . ?
C134 C136 C138 120.4(4) . . ?
C135 C137 C138 119.7(4) . . ?
C136 C138 C137 119.6(4) . . ?
C136 C138 C139 119.9(4) . . ?
C137 C138 C139 120.4(4) . . ?
N200 C139 C138 177.4(5) . . ?
F1 B1 F2 113.9(9) . . ?
F1 B1 F3 108.3(7) . . ?
F2 B1 F3 113.7(7) . . ?
F1 B1 F4 107.4(7) . . ?
F2 B1 F4 106.6(7) . . ?
F3 B1 F4 106.6(7) . . ?
F6 B2 F7 110.0(4) . . ?
F6 B2 F5 108.5(3) . . ?
F7 B2 F5 109.5(4) . . ?
F6 B2 F8 108.9(4) . . ?
F7 B2 F8 110.2(3) . . ?
F5 B2 F8 109.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        26.60
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.125
####################################################################### 
# 
# 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_yy22benztrpl_0m
_database_code_depnum_ccdc_archive 'CCDC 899323'
_audit_update_record             
;
2012-08-31 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;
#TrackingRef 'compound_9.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C146 H128 B4 Cl12 Cu4 F16 N12 P4'
_chemical_formula_sum            'C146 H128 B4 Cl12 Cu4 F16 N12 P4'
_chemical_formula_weight         3201.28

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'
N N 0.0061 0.0033 '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'
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'
B B 0.0013 0.0007 '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                   13.887(2)
_cell_length_b                   15.375(2)
_cell_length_c                   18.799(2)
_cell_angle_alpha                101.562(4)
_cell_angle_beta                 105.589(4)
_cell_angle_gamma                101.967(4)
_cell_volume                     3639.7(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.17
_cell_measurement_theta_max      26.46

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            36995
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         26.46
_reflns_number_total             14600
_reflns_number_gt                9708
_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)+(0.0998P)²+3.4269P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0093(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14600
_refine_ls_number_parameters     893
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1992
_refine_ls_wR_factor_gt          0.1683
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_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 0.84474(4) 0.25131(4) 0.31052(3) 0.01526(17) Uani 1 1 d . . .
Cu2 Cu 0.81152(4) 0.07446(4) 0.25871(3) 0.01461(17) Uani 1 1 d . . .
P1 P 0.90000(9) 0.16289(8) 0.38910(7) 0.0126(3) Uani 1 1 d . . .
P2 P 0.63953(10) 0.04203(8) 0.23989(7) 0.0151(3) Uani 1 1 d . . .
N1 N 0.8540(3) 0.3431(3) 0.4103(2) 0.0175(9) Uani 1 1 d . . .
N2 N 0.8821(3) -0.0206(3) 0.2943(2) 0.0171(9) Uani 1 1 d . . .
N3 N 0.7219(3) 0.2624(3) 0.2290(2) 0.0170(9) Uani 1 1 d . . .
N4 N 0.6433(4) -0.1375(3) 0.2906(3) 0.0335(11) Uani 1 1 d . . .
C1 C 0.8620(3) 0.2183(3) 0.4675(3) 0.0133(10) Uani 1 1 d . . .
C2 C 0.8326(4) 0.1585(3) 0.5069(3) 0.0153(10) Uani 1 1 d . . .
C3 C 0.7950(4) 0.1817(3) 0.5758(3) 0.0202(11) Uani 1 1 d . . .
H3A H 0.8548 0.2135 0.6212 0.024 Uiso 1 1 calc R . .
H3B H 0.7522 0.2236 0.5675 0.024 Uiso 1 1 calc R . .
C4 C 0.7325(4) 0.0971(3) 0.5903(3) 0.0267(12) Uani 1 1 d . . .
H4A H 0.6644 0.0742 0.5514 0.032 Uiso 1 1 calc R . .
H4B H 0.7229 0.1144 0.6399 0.032 Uiso 1 1 calc R . .
C5 C 0.7872(4) 0.0208(4) 0.5886(3) 0.0253(12) Uani 1 1 d . . .
H5A H 0.7481 -0.0302 0.6015 0.030 Uiso 1 1 calc R . .
H5B H 0.8559 0.0441 0.6267 0.030 Uiso 1 1 calc R . .
C6 C 0.7973(4) -0.0139(3) 0.5094(3) 0.0246(12) Uani 1 1 d . . .
H6A H 0.8436 -0.0533 0.5131 0.029 Uiso 1 1 calc R . .
H6B H 0.7296 -0.0512 0.4741 0.029 Uiso 1 1 calc R . .
C7 C 0.8387(4) 0.0636(3) 0.4764(3) 0.0147(10) Uani 1 1 d . . .
C8 C 0.8747(3) 0.0543(3) 0.4157(3) 0.0138(10) Uani 1 1 d . . .
C9 C 0.8914(4) -0.0259(3) 0.3673(3) 0.0170(10) Uani 1 1 d . . .
C10 C 0.9190(4) -0.0991(3) 0.3916(3) 0.0188(11) Uani 1 1 d . . .
H10 H 0.9261 -0.1016 0.4418 0.023 Uiso 1 1 calc R . .
C11 C 0.9358(4) -0.1682(3) 0.3413(3) 0.0210(11) Uani 1 1 d . . .
H11 H 0.9519 -0.2188 0.3567 0.025 Uiso 1 1 calc R . .
C12 C 0.9287(4) -0.1619(3) 0.2673(3) 0.0214(11) Uani 1 1 d . . .
H12 H 0.9414 -0.2072 0.2330 0.026 Uiso 1 1 calc R . .
C13 C 0.9023(4) -0.0868(3) 0.2463(3) 0.0214(11) Uani 1 1 d . . .
H13 H 0.8984 -0.0817 0.1972 0.026 Uiso 1 1 calc R . .
C14 C 0.8635(4) 0.3160(3) 0.4765(3) 0.0155(10) Uani 1 1 d . . .
C15 C 0.8766(4) 0.3785(3) 0.5453(3) 0.0238(12) Uani 1 1 d . . .
H15 H 0.8848 0.3596 0.5900 0.029 Uiso 1 1 calc R . .
C16 C 0.8775(5) 0.4690(4) 0.5469(3) 0.0336(14) Uani 1 1 d . . .
H16 H 0.8864 0.5115 0.5925 0.040 Uiso 1 1 calc R . .
C17 C 0.8647(5) 0.4954(4) 0.4788(3) 0.0365(15) Uani 1 1 d . . .
H17 H 0.8630 0.5554 0.4782 0.044 Uiso 1 1 calc R . .
C18 C 0.8548(4) 0.4319(3) 0.4128(3) 0.0242(12) Uani 1 1 d . . .
H18 H 0.8483 0.4505 0.3680 0.029 Uiso 1 1 calc R . .
C19 C 1.0418(3) 0.2035(3) 0.4224(3) 0.0133(10) Uani 1 1 d . . .
C20 C 1.0966(4) 0.1818(3) 0.3711(3) 0.0173(10) Uani 1 1 d . . .
H20 H 1.0605 0.1482 0.3204 0.021 Uiso 1 1 calc R . .
C21 C 1.2044(4) 0.2106(3) 0.3965(3) 0.0232(12) Uani 1 1 d . . .
H21 H 1.2404 0.1958 0.3627 0.028 Uiso 1 1 calc R . .
C22 C 1.2592(4) 0.2612(3) 0.4718(3) 0.0221(11) Uani 1 1 d . . .
H22 H 1.3315 0.2807 0.4884 0.026 Uiso 1 1 calc R . .
C23 C 1.2050(4) 0.2826(3) 0.5222(3) 0.0209(11) Uani 1 1 d . . .
H23 H 1.2414 0.3160 0.5729 0.025 Uiso 1 1 calc R . .
C24 C 1.0976(4) 0.2548(3) 0.4975(3) 0.0172(10) Uani 1 1 d . . .
H24 H 1.0622 0.2705 0.5315 0.021 Uiso 1 1 calc R . .
C31 C 0.6059(4) 0.1490(3) 0.2639(3) 0.0152(10) Uani 1 1 d . . .
C32 C 0.5682(4) 0.1527(3) 0.3231(3) 0.0190(11) Uani 1 1 d . . .
C33 C 0.5512(4) 0.2388(4) 0.3682(3) 0.0285(12) Uani 1 1 d . . .
H33A H 0.5252 0.2736 0.3332 0.034 Uiso 1 1 calc R . .
H33B H 0.6173 0.2777 0.4048 0.034 Uiso 1 1 calc R . .
C34 C 0.4743(5) 0.2154(4) 0.4109(3) 0.0350(14) Uani 1 1 d . . .
H34A H 0.4725 0.2717 0.4441 0.042 Uiso 1 1 calc R . .
H34B H 0.4051 0.1862 0.3742 0.042 Uiso 1 1 calc R . .
C35 C 0.5056(5) 0.1510(4) 0.4584(3) 0.0342(14) Uani 1 1 d . . .
H35A H 0.4603 0.1419 0.4891 0.041 Uiso 1 1 calc R . .
H35B H 0.5763 0.1789 0.4931 0.041 Uiso 1 1 calc R . .
C36 C 0.4991(4) 0.0571(4) 0.4075(3) 0.0255(12) Uani 1 1 d . . .
H36A H 0.5313 0.0220 0.4396 0.031 Uiso 1 1 calc R . .
H36B H 0.4265 0.0229 0.3821 0.031 Uiso 1 1 calc R . .
C37 C 0.5519(4) 0.0659(3) 0.3472(3) 0.0191(10) Uani 1 1 d . . .
C38 C 0.5814(4) -0.0020(3) 0.3062(3) 0.0176(10) Uani 1 1 d . . .
C39 C 0.5722(4) -0.0976(3) 0.3107(3) 0.0197(11) Uani 1 1 d . . .
C40 C 0.4926(4) -0.1442(4) 0.3317(3) 0.0243(12) Uani 1 1 d . . .
H40 H 0.4448 -0.1153 0.3447 0.029 Uiso 1 1 calc R . .
C41 C 0.4861(5) -0.2333(4) 0.3327(3) 0.0422(16) Uani 1 1 d . . .
H41 H 0.4323 -0.2659 0.3460 0.051 Uiso 1 1 calc R . .
C42 C 0.5576(6) -0.2767(4) 0.3144(3) 0.0414(16) Uani 1 1 d . . .
H42 H 0.5533 -0.3374 0.3160 0.050 Uiso 1 1 calc R . .
C43 C 0.6348(5) -0.2274(4) 0.2940(3) 0.0373(15) Uani 1 1 d . . .
H43 H 0.6835 -0.2557 0.2819 0.045 Uiso 1 1 calc R . .
C44 C 0.6228(4) 0.2227(3) 0.2248(3) 0.0186(11) Uani 1 1 d . . .
C45 C 0.5389(4) 0.2490(3) 0.1846(3) 0.0227(11) Uani 1 1 d . . .
H45 H 0.4717 0.2215 0.1829 0.027 Uiso 1 1 calc R . .
C46 C 0.5569(4) 0.3175(4) 0.1469(3) 0.0296(13) Uani 1 1 d . . .
H46 H 0.5019 0.3364 0.1201 0.036 Uiso 1 1 calc R . .
C47 C 0.6572(4) 0.3566(3) 0.1499(3) 0.0277(12) Uani 1 1 d . . .
H47 H 0.6711 0.4019 0.1250 0.033 Uiso 1 1 calc R . .
C48 C 0.7370(4) 0.3267(3) 0.1910(3) 0.0236(11) Uani 1 1 d . . .
H48 H 0.8045 0.3526 0.1924 0.028 Uiso 1 1 calc R . .
C49 C 0.5487(4) -0.0224(3) 0.1445(3) 0.0188(10) Uani 1 1 d . . .
C50 C 0.5858(4) -0.0680(3) 0.0900(3) 0.0250(12) Uani 1 1 d . . .
H50 H 0.6555 -0.0672 0.1027 0.030 Uiso 1 1 calc R . .
C51 C 0.5177(5) -0.1144(4) 0.0168(3) 0.0325(14) Uani 1 1 d . . .
H51 H 0.5425 -0.1441 -0.0198 0.039 Uiso 1 1 calc R . .
C52 C 0.4146(5) -0.1170(4) -0.0025(3) 0.0313(13) Uani 1 1 d . . .
H52 H 0.3693 -0.1489 -0.0516 0.038 Uiso 1 1 calc R . .
C53 C 0.3781(5) -0.0712(4) 0.0525(3) 0.0322(13) Uani 1 1 d . . .
H53 H 0.3083 -0.0724 0.0396 0.039 Uiso 1 1 calc R . .
C54 C 0.4441(4) -0.0242(4) 0.1255(3) 0.0249(12) Uani 1 1 d . . .
H54 H 0.4191 0.0059 0.1617 0.030 Uiso 1 1 calc R . .
N100 N 0.9674(3) 0.3058(3) 0.2770(2) 0.0197(9) Uani 1 1 d . . .
N200 N 0.8550(3) 0.0917(3) 0.1689(2) 0.0209(9) Uani 1 1 d . . .
C100 C 1.0365(4) 0.3358(3) 0.2589(3) 0.0186(11) Uani 1 1 d . . .
C101 C 1.1252(4) 0.3735(3) 0.2363(3) 0.0208(11) Uani 1 1 d . . .
C102 C 1.1868(4) 0.3172(4) 0.2181(3) 0.0253(12) Uani 1 1 d . . .
H102 H 1.1720 0.2566 0.2213 0.030 Uiso 1 1 calc R . .
C103 C 1.1463(4) 0.4648(4) 0.2322(3) 0.0268(12) Uani 1 1 d . . .
H103 H 1.1050 0.5019 0.2448 0.032 Uiso 1 1 calc R . .
C104 C 1.2702(4) 0.3524(4) 0.1952(3) 0.0269(12) Uani 1 1 d . . .
H104 H 1.3114 0.3150 0.1828 0.032 Uiso 1 1 calc R . .
C105 C 1.2292(4) 0.4992(4) 0.2092(3) 0.0267(12) Uani 1 1 d . . .
H105 H 1.2434 0.5598 0.2058 0.032 Uiso 1 1 calc R . .
C106 C 1.2929(4) 0.4438(4) 0.1906(3) 0.0256(12) Uani 1 1 d . . .
C107 C 1.3802(4) 0.4807(4) 0.1673(3) 0.0285(13) Uani 1 1 d . . .
C108 C 1.4531(4) 0.5138(4) 0.1485(3) 0.0259(12) Uani 1 1 d . . .
C109 C 1.5387(4) 0.5544(4) 0.1235(3) 0.0250(12) Uani 1 1 d . . .
H10A H 1.5496 0.5065 0.0867 0.030 Uiso 1 1 calc R . .
H10B H 1.6019 0.5790 0.1673 0.030 Uiso 1 1 calc R . .
C110 C 1.5177(4) 0.6314(4) 0.0868(3) 0.0271(12) Uani 1 1 d . . .
H11A H 1.5151 0.6825 0.1254 0.033 Uiso 1 1 calc R . .
H11B H 1.4502 0.6088 0.0471 0.033 Uiso 1 1 calc R . .
C111 C 1.6007(4) 0.6668(4) 0.0515(3) 0.0264(12) Uani 1 1 d . . .
H11C H 1.5782 0.7089 0.0229 0.032 Uiso 1 1 calc R . .
H11D H 1.6069 0.6149 0.0157 0.032 Uiso 1 1 calc R . .
C112 C 1.7086(4) 0.7169(4) 0.1121(3) 0.0285(12) Uani 1 1 d . . .
H11E H 1.7029 0.7684 0.1485 0.034 Uiso 1 1 calc R . .
H11F H 1.7326 0.6747 0.1400 0.034 Uiso 1 1 calc R . .
C113 C 1.7845(4) 0.7509(4) 0.0757(3) 0.0282(12) Uani 1 1 d . . .
C114 C 1.8462(4) 0.7775(4) 0.0454(3) 0.0290(13) Uani 1 1 d . . .
C115 C 1.9165(4) 0.8093(4) 0.0057(3) 0.0275(12) Uani 1 1 d . . .
C116 C 1.8981(4) 0.8739(4) -0.0350(3) 0.0293(13) Uani 1 1 d . . .
H116 H 1.8423 0.8984 -0.0347 0.035 Uiso 1 1 calc R . .
C117 C 0.9984(5) 0.2258(4) -0.0055(3) 0.0367(15) Uani 1 1 d . . .
H117 H 0.9849 0.2677 -0.0337 0.044 Uiso 1 1 calc R . .
C118 C 1.9625(4) 0.9019(4) -0.0757(3) 0.0283(12) Uani 1 1 d . . .
H118 H 1.9502 0.9454 -0.1023 0.034 Uiso 1 1 calc R . .
C119 C 0.9339(5) 0.1996(4) 0.0355(3) 0.0346(14) Uani 1 1 d . . .
H119 H 0.8781 0.2240 0.0358 0.042 Uiso 1 1 calc R . .
C120 C 0.9547(4) 0.1348(3) 0.0768(3) 0.0220(11) Uani 1 1 d . . .
C121 C 0.8960(4) 0.1100(3) 0.1263(3) 0.0210(11) Uani 1 1 d . . .
B1 B 0.2449(6) 0.0579(5) 0.2085(4) 0.0361(16) Uani 1 1 d . . .
B2 B 0.0937(5) 0.4167(4) 0.7247(3) 0.0219(13) Uani 1 1 d . . .
F1 F 0.3037(3) 0.0185(3) 0.2578(2) 0.0461(9) Uani 1 1 d . . .
F2 F 0.1612(3) 0.0736(3) 0.2314(2) 0.0586(11) Uani 1 1 d . . .
F3 F 0.3061(3) 0.1427(3) 0.2091(3) 0.0635(12) Uani 1 1 d . . .
F4 F 0.2083(3) 0.0000(2) 0.13429(18) 0.0400(8) Uani 1 1 d . . .
F11 F 0.0087(2) 0.35036(19) 0.72522(18) 0.0328(8) Uani 1 1 d . . .
F12 F 0.1169(3) 0.3891(2) 0.65733(18) 0.0366(8) Uani 1 1 d . . .
F13 F 0.1792(3) 0.4282(3) 0.78776(19) 0.0446(9) Uani 1 1 d . . .
F14 F 0.0673(3) 0.49985(19) 0.72721(18) 0.0332(8) Uani 1 1 d . . .
C900 C 0.4007(15) 0.4908(15) 0.3997(6) 0.244(13) Uani 1 1 d . . .
H90A H 0.3456 0.4557 0.3523 0.292 Uiso 1 1 calc R . .
H90B H 0.3934 0.4577 0.4377 0.292 Uiso 1 1 calc R . .
C901 C 0.0971(6) 0.4634(5) 0.9329(4) 0.0535(18) Uani 1 1 d . . .
H90C H 0.0478 0.4237 0.9489 0.064 Uiso 1 1 calc R . .
H90D H 0.0949 0.4306 0.8824 0.064 Uiso 1 1 calc R . .
C902 C 0.2459(5) 0.8043(4) 0.1719(4) 0.0423(16) Uani 1 1 d . . .
H90E H 0.2152 0.8400 0.1398 0.051 Uiso 1 1 calc R . .
H90F H 0.3036 0.8466 0.2148 0.051 Uiso 1 1 calc R . .
Cl1 Cl 0.5236(5) 0.4832(3) 0.3834(2) 0.195(2) Uani 1 1 d . . .
Cl2 Cl 0.3768(3) 0.5805(3) 0.4247(2) 0.1411(13) Uani 1 1 d . . .
Cl3 Cl 0.22050(17) 0.48654(14) 0.99671(12) 0.0707(6) Uani 1 1 d . . .
Cl4 Cl 0.0603(2) 0.56573(19) 0.92749(12) 0.0871(8) Uani 1 1 d . . .
Cl5 Cl 0.15144(13) 0.74672(11) 0.20711(9) 0.0456(4) Uani 1 1 d . . .
Cl6 Cl 0.2917(2) 0.72610(14) 0.11921(15) 0.0862(8) 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 N3 2.026(4) . ?
Cu1 N100 2.048(4) . ?
Cu1 N1 2.064(4) . ?
Cu1 P1 2.2907(12) . ?
Cu1 Cu2 2.5946(11) . ?
Cu2 N200 1.986(4) . ?
Cu2 N2 2.044(4) . ?
Cu2 P2 2.2494(16) . ?
Cu2 P1 2.3915(14) . ?
P1 C1 1.810(4) . ?
P1 C19 1.825(5) . ?
P1 C8 1.830(4) . ?
P2 C31 1.806(4) . ?
P2 C38 1.821(5) . ?
P2 C49 1.828(5) . ?
N1 C18 1.354(6) . ?
N1 C14 1.372(6) . ?
N2 C13 1.348(6) . ?
N2 C9 1.363(6) . ?
N3 C48 1.346(6) . ?
N3 C44 1.358(6) . ?
N4 C39 1.362(6) . ?
N4 C43 1.378(7) . ?
C1 C2 1.359(6) . ?
C1 C14 1.471(6) . ?
C2 C7 1.485(6) . ?
C2 C3 1.527(6) . ?
C3 C4 1.523(7) . ?
C4 C5 1.523(7) . ?
C5 C6 1.531(7) . ?
C6 C7 1.529(6) . ?
C7 C8 1.357(6) . ?
C8 C9 1.478(6) . ?
C9 C10 1.384(6) . ?
C10 C11 1.378(6) . ?
C11 C12 1.392(7) . ?
C12 C13 1.380(6) . ?
C14 C15 1.390(7) . ?
C15 C16 1.383(7) . ?
C16 C17 1.397(8) . ?
C17 C18 1.370(7) . ?
C19 C24 1.388(7) . ?
C19 C20 1.411(6) . ?
C20 C21 1.386(7) . ?
C21 C22 1.386(7) . ?
C22 C23 1.390(7) . ?
C23 C24 1.382(7) . ?
C31 C32 1.349(6) . ?
C31 C44 1.482(6) . ?
C32 C37 1.487(7) . ?
C32 C33 1.521(6) . ?
C33 C34 1.527(7) . ?
C34 C35 1.514(8) . ?
C35 C36 1.534(7) . ?
C36 C37 1.519(6) . ?
C37 C38 1.370(7) . ?
C38 C39 1.471(6) . ?
C39 C40 1.381(7) . ?
C40 C41 1.359(8) . ?
C41 C42 1.384(9) . ?
C42 C43 1.368(9) . ?
C44 C45 1.392(6) . ?
C45 C46 1.399(7) . ?
C46 C47 1.379(8) . ?
C47 C48 1.389(7) . ?
C49 C54 1.392(7) . ?
C49 C50 1.397(7) . ?
C50 C51 1.388(8) . ?
C51 C52 1.369(8) . ?
C52 C53 1.400(8) . ?
C53 C54 1.377(8) . ?
N100 C100 1.143(6) . ?
N200 C121 1.147(6) . ?
C100 C101 1.455(7) . ?
C101 C102 1.393(7) . ?
C101 C103 1.396(7) . ?
C102 C104 1.387(7) . ?
C103 C105 1.379(7) . ?
C104 C106 1.400(7) . ?
C105 C106 1.410(7) . ?
C106 C107 1.444(7) . ?
C107 C108 1.207(7) . ?
C108 C109 1.461(7) . ?
C109 C110 1.525(7) . ?
C110 C111 1.537(7) . ?
C111 C112 1.545(8) . ?
C112 C113 1.467(7) . ?
C113 C114 1.199(7) . ?
C114 C115 1.445(7) . ?
C115 C116 1.394(7) . ?
C115 C117 1.397(8) 2_865 ?
C116 C118 1.382(7) . ?
C117 C119 1.379(7) . ?
C117 C115 1.398(7) 2_865 ?
C118 C120 1.384(7) 2_865 ?
C119 C120 1.410(7) . ?
C120 C118 1.384(7) 2_865 ?
C120 C121 1.447(7) . ?
B1 F1 1.385(8) . ?
B1 F4 1.388(8) . ?
B1 F2 1.393(7) . ?
B1 F3 1.396(8) . ?
B2 F13 1.385(7) . ?
B2 F11 1.394(7) . ?
B2 F14 1.396(6) . ?
B2 F12 1.397(6) . ?
C900 Cl2 1.498(15) . ?
C900 Cl1 1.835(16) . ?
C901 Cl3 1.725(7) . ?
C901 Cl4 1.765(7) . ?
C902 Cl6 1.735(6) . ?
C902 Cl5 1.778(6) . ?

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
N3 Cu1 N100 102.13(16) . . ?
N3 Cu1 N1 104.91(15) . . ?
N100 Cu1 N1 107.54(16) . . ?
N3 Cu1 P1 144.64(12) . . ?
N100 Cu1 P1 107.10(11) . . ?
N1 Cu1 P1 84.93(11) . . ?
N3 Cu1 Cu2 96.18(11) . . ?
N100 Cu1 Cu2 103.29(11) . . ?
N1 Cu1 Cu2 137.56(10) . . ?
P1 Cu1 Cu2 58.22(4) . . ?
N200 Cu2 N2 104.13(15) . . ?
N200 Cu2 P2 116.02(13) . . ?
N2 Cu2 P2 115.60(12) . . ?
N200 Cu2 P1 125.86(13) . . ?
N2 Cu2 P1 82.67(12) . . ?
P2 Cu2 P1 107.84(5) . . ?
N200 Cu2 Cu1 91.00(12) . . ?
N2 Cu2 Cu1 134.25(12) . . ?
P2 Cu2 Cu1 94.41(4) . . ?
P1 Cu2 Cu1 54.51(3) . . ?
C1 P1 C19 104.8(2) . . ?
C1 P1 C8 90.1(2) . . ?
C19 P1 C8 103.06(19) . . ?
C1 P1 Cu1 95.30(14) . . ?
C19 P1 Cu1 105.48(14) . . ?
C8 P1 Cu1 148.48(16) . . ?
C1 P1 Cu2 135.64(16) . . ?
C19 P1 Cu2 118.86(15) . . ?
C8 P1 Cu2 87.38(15) . . ?
Cu1 P1 Cu2 67.26(4) . . ?
C31 P2 C38 91.0(2) . . ?
C31 P2 C49 105.9(2) . . ?
C38 P2 C49 104.8(2) . . ?
C31 P2 Cu2 108.81(16) . . ?
C38 P2 Cu2 122.56(16) . . ?
C49 P2 Cu2 119.11(16) . . ?
C18 N1 C14 118.6(4) . . ?
C18 N1 Cu1 121.1(3) . . ?
C14 N1 Cu1 120.3(3) . . ?
C13 N2 C9 119.1(4) . . ?
C13 N2 Cu2 123.2(3) . . ?
C9 N2 Cu2 116.6(3) . . ?
C48 N3 C44 118.0(4) . . ?
C48 N3 Cu1 119.3(3) . . ?
C44 N3 Cu1 120.9(3) . . ?
C39 N4 C43 116.9(5) . . ?
C2 C1 C14 131.0(4) . . ?
C2 C1 P1 111.7(3) . . ?
C14 C1 P1 117.3(3) . . ?
C1 C2 C7 113.6(4) . . ?
C1 C2 C3 125.6(4) . . ?
C7 C2 C3 120.8(4) . . ?
C4 C3 C2 113.4(4) . . ?
C3 C4 C5 111.4(4) . . ?
C4 C5 C6 111.4(4) . . ?
C7 C6 C5 113.6(4) . . ?
C8 C7 C2 113.8(4) . . ?
C8 C7 C6 126.4(4) . . ?
C2 C7 C6 119.6(4) . . ?
C7 C8 C9 132.4(4) . . ?
C7 C8 P1 110.9(3) . . ?
C9 C8 P1 116.6(3) . . ?
N2 C9 C10 120.8(4) . . ?
N2 C9 C8 113.8(4) . . ?
C10 C9 C8 125.3(4) . . ?
C11 C10 C9 119.7(4) . . ?
C10 C11 C12 119.6(4) . . ?
C13 C12 C11 118.3(4) . . ?
N2 C13 C12 122.4(5) . . ?
N1 C14 C15 121.0(4) . . ?
N1 C14 C1 114.1(4) . . ?
C15 C14 C1 124.8(4) . . ?
C16 C15 C14 119.6(5) . . ?
C15 C16 C17 119.0(5) . . ?
C18 C17 C16 119.2(5) . . ?
N1 C18 C17 122.5(5) . . ?
C24 C19 C20 118.9(4) . . ?
C24 C19 P1 121.5(3) . . ?
C20 C19 P1 119.5(4) . . ?
C21 C20 C19 119.8(5) . . ?
C22 C21 C20 120.7(4) . . ?
C21 C22 C23 119.4(5) . . ?
C24 C23 C22 120.5(5) . . ?
C23 C24 C19 120.7(4) . . ?
C32 C31 C44 126.1(4) . . ?
C32 C31 P2 110.5(3) . . ?
C44 C31 P2 123.3(3) . . ?
C31 C32 C37 114.5(4) . . ?
C31 C32 C33 124.9(4) . . ?
C37 C32 C33 120.5(4) . . ?
C32 C33 C34 112.1(5) . . ?
C35 C34 C33 110.5(4) . . ?
C34 C35 C36 111.5(4) . . ?
C37 C36 C35 112.8(4) . . ?
C38 C37 C32 113.3(4) . . ?
C38 C37 C36 126.6(4) . . ?
C32 C37 C36 119.9(4) . . ?
C37 C38 C39 129.0(4) . . ?
C37 C38 P2 110.0(3) . . ?
C39 C38 P2 121.0(3) . . ?
N4 C39 C40 122.7(5) . . ?
N4 C39 C38 116.5(4) . . ?
C40 C39 C38 120.8(4) . . ?
C41 C40 C39 118.3(5) . . ?
C40 C41 C42 121.4(5) . . ?
C43 C42 C41 117.9(5) . . ?
C42 C43 N4 122.7(5) . . ?
N3 C44 C45 121.8(4) . . ?
N3 C44 C31 117.9(4) . . ?
C45 C44 C31 120.3(4) . . ?
C44 C45 C46 119.1(5) . . ?
C47 C46 C45 119.2(5) . . ?
C46 C47 C48 118.5(5) . . ?
N3 C48 C47 123.5(5) . . ?
C54 C49 C50 120.1(5) . . ?
C54 C49 P2 120.6(4) . . ?
C50 C49 P2 119.3(4) . . ?
C51 C50 C49 119.5(5) . . ?
C52 C51 C50 121.0(5) . . ?
C51 C52 C53 119.2(5) . . ?
C54 C53 C52 121.1(5) . . ?
C53 C54 C49 119.2(5) . . ?
C100 N100 Cu1 179.2(4) . . ?
C121 N200 Cu2 168.4(4) . . ?
N100 C100 C101 179.4(5) . . ?
C102 C101 C103 121.2(5) . . ?
C102 C101 C100 119.3(4) . . ?
C103 C101 C100 119.5(4) . . ?
C104 C102 C101 119.5(5) . . ?
C105 C103 C101 119.0(5) . . ?
C102 C104 C106 120.4(5) . . ?
C103 C105 C106 120.9(5) . . ?
C104 C106 C105 119.0(5) . . ?
C104 C106 C107 120.5(5) . . ?
C105 C106 C107 120.5(5) . . ?
C108 C107 C106 178.3(6) . . ?
C107 C108 C109 177.9(6) . . ?
C108 C109 C110 112.3(4) . . ?
C109 C110 C111 112.8(4) . . ?
C110 C111 C112 113.1(4) . . ?
C113 C112 C111 111.0(4) . . ?
C114 C113 C112 179.1(6) . . ?
C113 C114 C115 177.2(6) . . ?
C116 C115 C117 119.1(5) . 2_865 ?
C116 C115 C114 119.9(5) . . ?
C117 C115 C114 121.0(5) 2_865 . ?
C118 C116 C115 120.3(5) . . ?
C119 C117 C115 121.5(5) . 2_865 ?
C116 C118 C120 120.1(5) . 2_865 ?
C117 C119 C120 118.4(5) . . ?
C118 C120 C119 120.6(5) 2_865 . ?
C118 C120 C121 117.8(4) 2_865 . ?
C119 C120 C121 121.4(5) . . ?
N200 C121 C120 175.9(5) . . ?
F1 B1 F4 109.9(5) . . ?
F1 B1 F2 110.6(5) . . ?
F4 B1 F2 109.5(5) . . ?
F1 B1 F3 109.8(6) . . ?
F4 B1 F3 108.9(5) . . ?
F2 B1 F3 108.1(5) . . ?
F13 B2 F11 110.1(4) . . ?
F13 B2 F14 109.9(5) . . ?
F11 B2 F14 108.4(4) . . ?
F13 B2 F12 109.7(4) . . ?
F11 B2 F12 109.7(4) . . ?
F14 B2 F12 109.1(4) . . ?
Cl2 C900 Cl1 123.4(15) . . ?
Cl3 C901 Cl4 111.5(4) . . ?
Cl6 C902 Cl5 111.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        26.46
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.794
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.191


####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 1063053'
_audit_update_record             
;
2015-05-03 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C108 H102 B0 Cl0 Cu4 F0 N12 P4'
_chemical_formula_sum            'C108 H102 B0 Cl0 Cu4 F0 N12 P4'
_chemical_formula_weight         1946.06

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'
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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   25.7551(14)
_cell_length_b                   20.5086(8)
_cell_length_c                   24.6987(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.409(2)
_cell_angle_gamma                90.00
_cell_volume                     12987.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.27
_cell_measurement_theta_max      26.45

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.995
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4040
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            34353
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         26.45
_reflns_number_total             13049
_reflns_number_gt                7048
_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)+(0.1156P)²+0.0000P] 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         13049
_refine_ls_number_parameters     579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1932
_refine_ls_wR_factor_gt          0.1768
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_restrained_S_all      0.900
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.28817(2) 0.00364(2) 0.12680(2) 0.03826(16) Uani 1 1 d . . .
Cu2 Cu 0.27397(2) -0.00959(2) 0.02282(2) 0.03528(16) Uani 1 1 d . . .
P1 P 0.28320(4) -0.09687(5) 0.08469(4) 0.0309(3) Uani 1 1 d . . .
P2 P 0.35228(5) 0.03505(5) 0.01317(5) 0.0395(3) Uani 1 1 d . . .
N1 N 0.33219(14) -0.04441(16) 0.18821(14) 0.0375(8) Uani 1 1 d . . .
N2 N 0.24778(14) -0.07957(16) -0.03160(15) 0.0393(9) Uani 1 1 d . . .
N3 N 0.31423(15) 0.09735(16) 0.12898(15) 0.0443(9) Uani 1 1 d . . .
N4 N 0.35831(18) -0.0506(2) -0.07760(18) 0.0580(11) Uani 1 1 d . . .
N100 N 0.21575(16) 0.01695(18) 0.15199(18) 0.0513(11) Uani 1 1 d . . .
N200 N 0.21457(14) 0.05190(17) 0.01915(16) 0.0442(9) Uani 1 1 d . . .
C1 C 0.33603(16) -0.13375(18) 0.12753(17) 0.0334(9) Uani 1 1 d . . .
C2 C 0.35970(16) -0.18053(18) 0.10074(19) 0.0363(10) Uani 1 1 d . . .
C3 C 0.40711(18) -0.2209(2) 0.1229(2) 0.0498(12) Uani 1 1 d . . .
H3A H 0.4349 -0.1915 0.1362 0.060 Uiso 1 1 calc R . .
H3B H 0.3977 -0.2466 0.1535 0.060 Uiso 1 1 calc R . .
C4 C 0.4269(3) -0.2652(4) 0.0822(3) 0.119(3) Uani 1 1 d . . .
H4A H 0.4638 -0.2559 0.0827 0.143 Uiso 1 1 calc R . .
H4B H 0.4243 -0.3088 0.0969 0.143 Uiso 1 1 calc R . .
C5 C 0.4102(4) -0.2692(6) 0.0332(4) 0.186(6) Uani 1 1 d . . .
H5A H 0.4074 -0.3155 0.0253 0.223 Uiso 1 1 calc R . .
H5B H 0.4380 -0.2529 0.0130 0.223 Uiso 1 1 calc R . .
C6 C 0.36116(18) -0.2393(2) 0.0073(2) 0.0476(12) Uani 1 1 d . . .
H6A H 0.3359 -0.2736 -0.0021 0.057 Uiso 1 1 calc R . .
H6B H 0.3685 -0.2179 -0.0262 0.057 Uiso 1 1 calc R . .
C7 C 0.33747(16) -0.18989(18) 0.04391(19) 0.0359(10) Uani 1 1 d . . .
C8 C 0.29717(16) -0.15054(18) 0.02901(17) 0.0322(9) Uani 1 1 d . . .
C9 C 0.26687(16) -0.14074(18) -0.02359(18) 0.0350(10) Uani 1 1 d . . .
C10 C 0.25523(19) -0.1894(2) -0.06252(19) 0.0452(11) Uani 1 1 d . . .
H10 H 0.2680 -0.2315 -0.0567 0.054 Uiso 1 1 calc R . .
C11 C 0.2244(2) -0.1741(2) -0.1100(2) 0.0499(12) Uani 1 1 d . . .
H11 H 0.2173 -0.2060 -0.1364 0.060 Uiso 1 1 calc R . .
C12 C 0.2047(2) -0.1140(2) -0.1183(2) 0.0539(13) Uani 1 1 d . . .
H12 H 0.1835 -0.1039 -0.1497 0.065 Uiso 1 1 calc R . .
C13 C 0.21719(19) -0.0668(2) -0.07813(18) 0.0487(12) Uani 1 1 d . . .
H13 H 0.2039 -0.0249 -0.0836 0.058 Uiso 1 1 calc R . .
C14 C 0.34881(16) -0.1062(2) 0.18165(17) 0.0361(10) Uani 1 1 d . . .
C15 C 0.37507(17) -0.1393(2) 0.22502(19) 0.0462(11) Uani 1 1 d . . .
H15 H 0.3852 -0.1824 0.2206 0.055 Uiso 1 1 calc R . .
C16 C 0.3862(2) -0.1090(3) 0.2743(2) 0.0596(14) Uani 1 1 d . . .
H16 H 0.4045 -0.1308 0.3031 0.072 Uiso 1 1 calc R . .
C17 C 0.3699(2) -0.0459(3) 0.2803(2) 0.0611(14) Uani 1 1 d . . .
H17 H 0.3769 -0.0241 0.3132 0.073 Uiso 1 1 calc R . .
C18 C 0.3429(2) -0.0159(2) 0.2367(2) 0.0535(13) Uani 1 1 d . . .
H18 H 0.3315 0.0267 0.2411 0.064 Uiso 1 1 calc R . .
C19 C 0.22346(15) -0.13149(18) 0.10709(17) 0.0322(9) Uani 1 1 d . . .
C20 C 0.17578(16) -0.1132(2) 0.07939(19) 0.0422(11) Uani 1 1 d . . .
H20 H 0.1749 -0.0840 0.0505 0.051 Uiso 1 1 calc R . .
C21 C 0.12990(18) -0.1391(2) 0.0955(2) 0.0533(13) Uani 1 1 d . . .
H21 H 0.0982 -0.1279 0.0767 0.064 Uiso 1 1 calc R . .
C22 C 0.1308(2) -0.1810(2) 0.1387(2) 0.0566(14) Uani 1 1 d . . .
H22 H 0.0998 -0.1982 0.1491 0.068 Uiso 1 1 calc R . .
C23 C 0.1775(2) -0.1977(2) 0.1667(2) 0.0546(13) Uani 1 1 d . . .
H23 H 0.1779 -0.2257 0.1963 0.065 Uiso 1 1 calc R . .
C24 C 0.22420(18) -0.1731(2) 0.15140(19) 0.0431(11) Uani 1 1 d . . .
H24 H 0.2557 -0.1845 0.1707 0.052 Uiso 1 1 calc R . .
C31 C 0.38309(17) 0.06231(19) 0.07773(19) 0.0410(11) Uani 1 1 d . . .
C32 C 0.42577(17) 0.0261(2) 0.0926(2) 0.0455(12) Uani 1 1 d . . .
C33 C 0.4569(2) 0.0321(3) 0.1469(3) 0.0670(16) Uani 1 1 d . . .
H33A H 0.4334 0.0382 0.1750 0.080 Uiso 1 1 calc R . .
H33B H 0.4794 0.0700 0.1469 0.080 Uiso 1 1 calc R . .
C34 C 0.4903(3) -0.0298(4) 0.1592(3) 0.107(3) Uani 1 1 d . . .
H34A H 0.5170 -0.0197 0.1884 0.128 Uiso 1 1 calc R . .
H34B H 0.4681 -0.0633 0.1725 0.128 Uiso 1 1 calc R . .
C35 C 0.5150(3) -0.0558(4) 0.1153(3) 0.109(3) Uani 1 1 d . . .
H35A H 0.5305 -0.0971 0.1270 0.130 Uiso 1 1 calc R . .
H35B H 0.5434 -0.0267 0.1085 0.130 Uiso 1 1 calc R . .
C36 C 0.48480(19) -0.0666(2) 0.0645(3) 0.0615(15) Uani 1 1 d . . .
H36A H 0.4724 -0.1113 0.0638 0.074 Uiso 1 1 calc R . .
H36B H 0.5076 -0.0620 0.0356 0.074 Uiso 1 1 calc R . .
C37 C 0.43813(17) -0.0219(2) 0.0521(2) 0.0472(12) Uani 1 1 d . . .
C38 C 0.40538(17) -0.0223(2) 0.0068(2) 0.0454(12) Uani 1 1 d . . .
C39 C 0.4013(2) -0.0637(2) -0.0439(2) 0.0493(13) Uani 1 1 d . . .
C40 C 0.4375(2) -0.1109(3) -0.0557(3) 0.078(2) Uani 1 1 d . . .
H40 H 0.4676 -0.1185 -0.0327 0.093 Uiso 1 1 calc R . .
C41 C 0.4261(3) -0.1468(2) -0.1048(3) 0.0759(19) Uani 1 1 d . . .
H41 H 0.4480 -0.1803 -0.1139 0.091 Uiso 1 1 calc R . .
C42 C 0.3821(3) -0.1313(3) -0.1385(3) 0.0803(19) Uani 1 1 d . . .
H42 H 0.3751 -0.1531 -0.1714 0.096 Uiso 1 1 calc R . .
C43 C 0.3498(3) -0.0853(3) -0.1241(3) 0.0713(17) Uani 1 1 d . . .
H43 H 0.3199 -0.0766 -0.1471 0.086 Uiso 1 1 calc R . .
C44 C 0.35940(18) 0.1134(2) 0.1098(2) 0.0455(11) Uani 1 1 d . . .
C45 C 0.3823(2) 0.1739(2) 0.1189(2) 0.0564(14) Uani 1 1 d . . .
H45 H 0.4138 0.1835 0.1051 0.068 Uiso 1 1 calc R . .
C46 C 0.3583(2) 0.2193(3) 0.1481(2) 0.0675(16) Uani 1 1 d . . .
H46 H 0.3735 0.2600 0.1546 0.081 Uiso 1 1 calc R . .
C47 C 0.3119(2) 0.2046(2) 0.1678(2) 0.0600(15) Uani 1 1 d . . .
H47 H 0.2948 0.2352 0.1876 0.072 Uiso 1 1 calc R . .
C48 C 0.2908(2) 0.1428(2) 0.1577(2) 0.0528(13) Uani 1 1 d . . .
H48 H 0.2593 0.1325 0.1713 0.063 Uiso 1 1 calc R . .
C49 C 0.3614(2) 0.1033(2) -0.0328(2) 0.0476(12) Uani 1 1 d . . .
C50 C 0.4049(2) 0.1440(2) -0.0244(2) 0.0564(14) Uani 1 1 d . . .
H50 H 0.4293 0.1368 0.0053 0.068 Uiso 1 1 calc R . .
C51 C 0.4122(2) 0.1945(2) -0.0595(3) 0.0657(17) Uani 1 1 d . . .
H51 H 0.4417 0.2206 -0.0543 0.079 Uiso 1 1 calc R . .
C52 C 0.3749(3) 0.2060(2) -0.1027(2) 0.0655(17) Uani 1 1 d . . .
H52 H 0.3796 0.2400 -0.1267 0.079 Uiso 1 1 calc R . .
C53 C 0.3323(3) 0.1687(3) -0.1103(2) 0.0730(18) Uani 1 1 d . . .
H53 H 0.3073 0.1774 -0.1391 0.088 Uiso 1 1 calc R . .
C54 C 0.3248(2) 0.1160(2) -0.0748(2) 0.0579(14) Uani 1 1 d . . .
H54 H 0.2950 0.0903 -0.0802 0.069 Uiso 1 1 calc R . .
C100 C 0.1779(3) 0.0241(3) 0.1678(3) 0.0773(18) Uani 1 1 d . . .
C101 C 0.1232(4) 0.0306(6) 0.1883(5) 0.166(5) Uani 1 1 d . . .
H10A H 0.0914(15) 0.050(3) 0.1503(18) 0.248 Uiso 1 1 calc R . .
H10B H 0.1251(7) 0.071(3) 0.227(2) 0.248 Uiso 1 1 calc R . .
H10C H 0.1089(14) -0.024(2) 0.205(3) 0.248 Uiso 1 1 calc R . .
C200 C 0.18744(17) 0.0952(2) 0.0220(2) 0.0447(11) Uani 1 1 d . . .
C201 C 0.1562(2) 0.1544(2) 0.0227(2) 0.0589(15) Uani 1 1 d . . .
H20A H 0.1537 0.1681 0.0600 0.071 Uiso 1 1 calc R . .
H20B H 0.1212 0.1460 0.0060 0.071 Uiso 1 1 calc R . .
C202 C 0.18193(18) 0.2087(2) -0.0089(2) 0.0547(14) Uani 1 1 d . . .
H20C H 0.1827 0.1954 -0.0465 0.066 Uiso 1 1 calc R . .
H20D H 0.1611 0.2481 -0.0083 0.066 Uiso 1 1 calc R . .
C203 C 0.23736(19) 0.2234(2) 0.0154(2) 0.0549(14) Uani 1 1 d . . .
H20E H 0.2366 0.2365 0.0530 0.066 Uiso 1 1 calc R . .
H20F H 0.2582 0.1840 0.0148 0.066 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 N3 2.035(4) . ?
Cu1 N100 2.039(4) . ?
Cu1 N1 2.057(4) . ?
Cu1 P1 2.3069(11) . ?
Cu1 Cu2 2.5740(8) . ?
Cu2 N200 1.978(4) . ?
Cu2 N2 2.037(4) . ?
Cu2 P2 2.2481(13) . ?
Cu2 P1 2.3511(11) . ?
P1 C1 1.809(4) . ?
P1 C8 1.824(4) . ?
P1 C19 1.827(4) . ?
P2 C31 1.802(5) . ?
P2 C38 1.822(4) . ?
P2 C49 1.830(5) . ?
N1 C18 1.339(6) . ?
N1 C14 1.353(5) . ?
N2 C9 1.355(5) . ?
N2 C13 1.356(5) . ?
N3 C44 1.338(6) . ?
N3 C48 1.349(6) . ?
N4 C39 1.349(6) . ?
N4 C43 1.351(7) . ?
N100 C100 1.094(7) . ?
N200 C200 1.136(5) . ?
C1 C2 1.344(6) . ?
C1 C14 1.460(6) . ?
C2 C7 1.478(6) . ?
C2 C3 1.533(6) . ?
C3 C4 1.480(7) . ?
C4 C5 1.249(9) . ?
C5 C6 1.493(8) . ?
C6 C7 1.524(6) . ?
C7 C8 1.339(6) . ?
C8 C9 1.465(6) . ?
C9 C10 1.399(6) . ?
C10 C11 1.388(7) . ?
C11 C12 1.342(7) . ?
C12 C13 1.401(7) . ?
C14 C15 1.388(6) . ?
C15 C16 1.373(7) . ?
C16 C17 1.372(7) . ?
C17 C18 1.371(7) . ?
C19 C24 1.387(6) . ?
C19 C20 1.400(6) . ?
C20 C21 1.388(6) . ?
C21 C22 1.368(7) . ?
C22 C23 1.373(7) . ?
C23 C24 1.389(6) . ?
C31 C32 1.349(6) . ?
C31 C44 1.479(6) . ?
C32 C37 1.460(7) . ?
C32 C33 1.500(7) . ?
C33 C34 1.548(8) . ?
C34 C35 1.414(9) . ?
C35 C36 1.428(8) . ?
C36 C37 1.520(6) . ?
C37 C38 1.336(7) . ?
C38 C39 1.506(7) . ?
C39 C40 1.394(7) . ?
C40 C41 1.426(9) . ?
C41 C42 1.378(9) . ?
C42 C43 1.328(8) . ?
C44 C45 1.384(6) . ?
C45 C46 1.359(7) . ?
C46 C47 1.368(7) . ?
C47 C48 1.391(7) . ?
C49 C54 1.361(7) . ?
C49 C50 1.398(7) . ?
C50 C51 1.374(7) . ?
C51 C52 1.387(8) . ?
C52 C53 1.337(8) . ?
C53 C54 1.416(7) . ?
C100 C101 1.546(10) . ?
C200 C201 1.458(6) . ?
C201 C202 1.545(6) . ?
C202 C203 1.525(7) . ?
C203 C203 1.512(9) 7 ?

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
N3 Cu1 N100 100.04(15) . . ?
N3 Cu1 N1 105.99(14) . . ?
N100 Cu1 N1 107.19(16) . . ?
N3 Cu1 P1 149.32(11) . . ?
N100 Cu1 P1 104.10(11) . . ?
N1 Cu1 P1 84.71(10) . . ?
N3 Cu1 Cu2 98.13(11) . . ?
N100 Cu1 Cu2 105.69(13) . . ?
N1 Cu1 Cu2 134.57(10) . . ?
P1 Cu1 Cu2 57.28(3) . . ?
N200 Cu2 N2 102.27(15) . . ?
N200 Cu2 P2 115.68(11) . . ?
N2 Cu2 P2 117.48(11) . . ?
N200 Cu2 P1 123.07(11) . . ?
N2 Cu2 P1 84.23(10) . . ?
P2 Cu2 P1 110.01(4) . . ?
N200 Cu2 Cu1 90.87(11) . . ?
N2 Cu2 Cu1 137.70(10) . . ?
P2 Cu2 Cu1 91.05(4) . . ?
P1 Cu2 Cu1 55.64(3) . . ?
C1 P1 C8 89.87(19) . . ?
C1 P1 C19 105.60(19) . . ?
C8 P1 C19 103.03(18) . . ?
C1 P1 Cu1 95.92(13) . . ?
C8 P1 Cu1 150.78(13) . . ?
C19 P1 Cu1 102.90(12) . . ?
C1 P1 Cu2 136.30(13) . . ?
C8 P1 Cu2 89.11(13) . . ?
C19 P1 Cu2 117.15(14) . . ?
Cu1 P1 Cu2 67.08(3) . . ?
C31 P2 C38 90.3(2) . . ?
C31 P2 C49 103.9(2) . . ?
C38 P2 C49 107.4(2) . . ?
C31 P2 Cu2 110.93(15) . . ?
C38 P2 Cu2 115.75(14) . . ?
C49 P2 Cu2 123.06(17) . . ?
C18 N1 C14 118.4(4) . . ?
C18 N1 Cu1 120.2(3) . . ?
C14 N1 Cu1 121.3(3) . . ?
C9 N2 C13 118.5(4) . . ?
C9 N2 Cu2 117.6(3) . . ?
C13 N2 Cu2 123.5(3) . . ?
C44 N3 C48 117.6(4) . . ?
C44 N3 Cu1 121.2(3) . . ?
C48 N3 Cu1 120.3(3) . . ?
C39 N4 C43 118.5(5) . . ?
C100 N100 Cu1 176.9(5) . . ?
C200 N200 Cu2 166.6(4) . . ?
C2 C1 C14 130.8(4) . . ?
C2 C1 P1 111.2(3) . . ?
C14 C1 P1 117.8(3) . . ?
C1 C2 C7 114.0(4) . . ?
C1 C2 C3 126.4(4) . . ?
C7 C2 C3 119.6(4) . . ?
C4 C3 C2 113.7(5) . . ?
C5 C4 C3 126.2(6) . . ?
C4 C5 C6 126.0(6) . . ?
C5 C6 C7 112.9(5) . . ?
C8 C7 C2 113.8(4) . . ?
C8 C7 C6 125.6(4) . . ?
C2 C7 C6 120.6(4) . . ?
C7 C8 C9 131.4(4) . . ?
C7 C8 P1 111.1(3) . . ?
C9 C8 P1 117.4(3) . . ?
N2 C9 C10 120.6(4) . . ?
N2 C9 C8 114.3(3) . . ?
C10 C9 C8 125.0(4) . . ?
C11 C10 C9 119.1(4) . . ?
C12 C11 C10 121.0(4) . . ?
C11 C12 C13 117.9(5) . . ?
N2 C13 C12 122.8(4) . . ?
N1 C14 C15 120.1(4) . . ?
N1 C14 C1 115.2(4) . . ?
C15 C14 C1 124.7(4) . . ?
C16 C15 C14 120.6(5) . . ?
C17 C16 C15 118.8(5) . . ?
C18 C17 C16 118.4(5) . . ?
N1 C18 C17 123.6(5) . . ?
C24 C19 C20 119.8(4) . . ?
C24 C19 P1 121.9(3) . . ?
C20 C19 P1 118.2(3) . . ?
C21 C20 C19 119.3(5) . . ?
C22 C21 C20 120.8(5) . . ?
C21 C22 C23 119.9(5) . . ?
C22 C23 C24 120.8(5) . . ?
C19 C24 C23 119.4(4) . . ?
C32 C31 C44 127.6(5) . . ?
C32 C31 P2 110.5(4) . . ?
C44 C31 P2 121.6(3) . . ?
C31 C32 C37 114.1(5) . . ?
C31 C32 C33 123.4(5) . . ?
C37 C32 C33 122.5(4) . . ?
C32 C33 C34 110.3(5) . . ?
C35 C34 C33 116.2(6) . . ?
C34 C35 C36 119.0(6) . . ?
C35 C36 C37 116.0(5) . . ?
C38 C37 C32 114.7(4) . . ?
C38 C37 C36 126.1(5) . . ?
C32 C37 C36 119.1(5) . . ?
C37 C38 C39 133.5(4) . . ?
C37 C38 P2 110.0(4) . . ?
C39 C38 P2 116.2(4) . . ?
N4 C39 C40 122.4(5) . . ?
N4 C39 C38 112.9(4) . . ?
C40 C39 C38 124.6(5) . . ?
C39 C40 C41 116.6(6) . . ?
C42 C41 C40 119.1(5) . . ?
C43 C42 C41 120.1(7) . . ?
C42 C43 N4 123.2(7) . . ?
N3 C44 C45 122.3(5) . . ?
N3 C44 C31 115.6(4) . . ?
C45 C44 C31 122.1(4) . . ?
C46 C45 C44 119.5(5) . . ?
C45 C46 C47 119.6(5) . . ?
C46 C47 C48 118.4(5) . . ?
N3 C48 C47 122.5(5) . . ?
C54 C49 C50 119.2(5) . . ?
C54 C49 P2 120.0(4) . . ?
C50 C49 P2 120.8(4) . . ?
C51 C50 C49 120.7(5) . . ?
C50 C51 C52 119.3(6) . . ?
C53 C52 C51 120.7(5) . . ?
C52 C53 C54 120.5(6) . . ?
C49 C54 C53 119.6(6) . . ?
N100 C100 C101 176.7(8) . . ?
N200 C200 C201 174.3(5) . . ?
C200 C201 C202 109.3(4) . . ?
C203 C202 C201 112.0(4) . . ?
C203 C203 C202 112.1(5) 7 . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        26.45
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         1.312
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.150
