# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1465319'
_audit_update_record             
;
2016-03-13 deposited with the CCDC.
2016-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C102 H88 Cl0 Cu4 F12 N2 P10'
_chemical_formula_sum            'C102 H88 Cl0 Cu4 F12 N2 P10'
_chemical_formula_weight         2133.60

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   13.8020(17)
_cell_length_b                   20.7715(13)
_cell_length_c                   18.8547(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.480(2)
_cell_angle_gamma                90.00
_cell_volume                     5315.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.33

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176
_exptl_absorpt_coefficient_mu    1.005
_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            35647
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         26.37
_reflns_number_total             10842
_reflns_number_gt                8729
_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+2.6727P] 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       0.0029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10842
_refine_ls_number_parameters     574
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1753
_refine_ls_wR_factor_gt          0.1677
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_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 0.50615(3) 0.14639(2) 0.59029(2) 0.01516(14) Uani 1 1 d . . .
Cu2 Cu 0.37267(3) 0.05274(2) 0.51555(2) 0.01606(14) Uani 1 1 d . . .
P1 P 0.44995(7) 0.14685(4) 0.69468(5) 0.0147(2) Uani 1 1 d . . .
P2 P 0.33054(6) 0.03304(4) 0.62380(5) 0.0149(2) Uani 1 1 d . . .
P3 P 0.50994(7) 0.21812(4) 0.50042(5) 0.0155(2) Uani 1 1 d . . .
P4 P 0.32483(7) 0.13837(4) 0.44407(5) 0.0149(2) Uani 1 1 d . . .
C100 C 0.400(2) -0.0267(15) 0.4623(17) 0.013(10) Uiso 0.28(4) 1 d P . 1
N100 N 0.5738(17) 0.0725(11) 0.5622(13) 0.008(7) Uiso 0.28(4) 1 d P . 1
N101 N 0.3972(8) -0.0280(5) 0.4693(6) 0.017(4) Uiso 0.72(4) 1 d P . 2
C101 C 0.5671(9) 0.0709(6) 0.5538(7) 0.020(4) Uiso 0.72(4) 1 d P . 2
C1 C 0.4222(3) 0.22529(17) 0.7305(2) 0.0182(7) Uani 1 1 d . . .
C2 C 0.3441(3) 0.2614(2) 0.6940(2) 0.0263(9) Uani 1 1 d . . .
H2 H 0.3005 0.2432 0.6559 0.032 Uiso 1 1 calc R . .
C3 C 0.3308(3) 0.3250(2) 0.7146(3) 0.0341(10) Uani 1 1 d . . .
H3 H 0.2784 0.3492 0.6901 0.041 Uiso 1 1 calc R . .
C4 C 0.3961(3) 0.3519(2) 0.7716(3) 0.0327(10) Uani 1 1 d . . .
H4 H 0.3873 0.3941 0.7854 0.039 Uiso 1 1 calc R . .
C5 C 0.4727(3) 0.3167(2) 0.8073(2) 0.0273(9) Uani 1 1 d . . .
H5 H 0.5161 0.3352 0.8454 0.033 Uiso 1 1 calc R . .
C6 C 0.4867(3) 0.25371(19) 0.7875(2) 0.0228(8) Uani 1 1 d . . .
H6 H 0.5395 0.2302 0.8123 0.027 Uiso 1 1 calc R . .
C7 C 0.5298(3) 0.10857(17) 0.7704(2) 0.0190(8) Uani 1 1 d . . .
C8 C 0.6303(3) 0.1049(2) 0.7690(2) 0.0263(9) Uani 1 1 d . . .
H8 H 0.6547 0.1212 0.7298 0.032 Uiso 1 1 calc R . .
C9 C 0.6937(3) 0.0769(2) 0.8260(2) 0.0339(10) Uani 1 1 d . . .
H9 H 0.7609 0.0753 0.8254 0.041 Uiso 1 1 calc R . .
C10 C 0.6583(3) 0.0514(2) 0.8838(2) 0.0343(10) Uani 1 1 d . . .
H10 H 0.7014 0.0322 0.9215 0.041 Uiso 1 1 calc R . .
C11 C 0.5586(4) 0.0542(2) 0.8854(2) 0.0346(10) Uani 1 1 d . . .
H11 H 0.5346 0.0363 0.9240 0.042 Uiso 1 1 calc R . .
C12 C 0.4944(3) 0.0838(2) 0.8298(2) 0.0250(8) Uani 1 1 d . . .
H12 H 0.4278 0.0871 0.8320 0.030 Uiso 1 1 calc R . .
C13 C 0.3320(3) 0.10341(18) 0.6836(2) 0.0187(7) Uani 1 1 d . . .
H13A H 0.2789 0.1324 0.6636 0.022 Uiso 1 1 calc R . .
H13B H 0.3207 0.0892 0.7304 0.022 Uiso 1 1 calc R . .
C14 C 0.39924(16) -0.03044(12) 0.67958(15) 0.0211(8) Uani 1 1 d G . .
C15 C 0.50149(17) -0.02919(12) 0.68921(15) 0.0300(9) Uani 1 1 d G . .
H15 H 0.5329 0.0026 0.6670 0.036 Uiso 1 1 calc R . .
C16 C 0.55678(14) -0.07541(14) 0.73205(16) 0.0333(10) Uani 1 1 d G . .
H16 H 0.6252 -0.0746 0.7385 0.040 Uiso 1 1 calc R . .
C17 C 0.5098(2) -0.12288(13) 0.76525(17) 0.0408(12) Uani 1 1 d G . .
H17 H 0.5468 -0.1538 0.7939 0.049 Uiso 1 1 calc R . .
C18 C 0.4076(2) -0.12414(15) 0.7556(2) 0.0640(19) Uani 1 1 d G . .
H18 H 0.3761 -0.1559 0.7778 0.077 Uiso 1 1 calc R . .
C19 C 0.35228(14) -0.07792(16) 0.71279(19) 0.0486(14) Uani 1 1 d G . .
H19 H 0.2839 -0.0788 0.7063 0.058 Uiso 1 1 calc R . .
C20 C 0.2034(2) 0.00517(17) 0.60965(19) 0.0170(7) Uani 1 1 d . . .
C21 C 0.1300(3) 0.03448(19) 0.6408(2) 0.0221(8) Uani 1 1 d . . .
H21 H 0.1453 0.0692 0.6719 0.027 Uiso 1 1 calc R . .
C22 C 0.0332(3) 0.0111(2) 0.6247(2) 0.0266(9) Uani 1 1 d . . .
H22 H -0.0159 0.0310 0.6447 0.032 Uiso 1 1 calc R . .
C23 C 0.0100(3) -0.0407(2) 0.5798(2) 0.0270(9) Uani 1 1 d . . .
H23 H -0.0543 -0.0562 0.5700 0.032 Uiso 1 1 calc R . .
C24 C 0.0825(3) -0.07011(19) 0.5491(2) 0.0258(9) Uani 1 1 d . . .
H24 H 0.0668 -0.1053 0.5188 0.031 Uiso 1 1 calc R . .
C25 C 0.1779(3) -0.04733(18) 0.5634(2) 0.0211(8) Uani 1 1 d . . .
H25 H 0.2258 -0.0670 0.5421 0.025 Uiso 1 1 calc R . .
C31 C 0.4776(3) 0.30309(18) 0.5039(2) 0.0192(8) Uani 1 1 d . . .
C32 C 0.4692(3) 0.3430(2) 0.4430(2) 0.0254(9) Uani 1 1 d . . .
H32 H 0.4815 0.3265 0.3996 0.031 Uiso 1 1 calc R . .
C33 C 0.4424(3) 0.4072(2) 0.4477(2) 0.0297(10) Uani 1 1 d . . .
H33 H 0.4358 0.4336 0.4073 0.036 Uiso 1 1 calc R . .
C34 C 0.4257(3) 0.4317(2) 0.5123(3) 0.0317(10) Uani 1 1 d . . .
H34 H 0.4074 0.4746 0.5151 0.038 Uiso 1 1 calc R . .
C35 C 0.4359(3) 0.3930(2) 0.5730(3) 0.0313(10) Uani 1 1 d . . .
H35 H 0.4254 0.4102 0.6165 0.038 Uiso 1 1 calc R . .
C36 C 0.4618(3) 0.32843(19) 0.5690(2) 0.0227(8) Uani 1 1 d . . .
H36 H 0.4684 0.3024 0.6098 0.027 Uiso 1 1 calc R . .
C37 C 0.6298(3) 0.21999(19) 0.4722(2) 0.0210(8) Uani 1 1 d . . .
C38 C 0.6413(3) 0.2275(3) 0.4018(2) 0.0422(12) Uani 1 1 d . . .
H38 H 0.5861 0.2299 0.3654 0.051 Uiso 1 1 calc R . .
C39 C 0.7356(4) 0.2317(3) 0.3847(3) 0.0519(15) Uani 1 1 d . . .
H39 H 0.7430 0.2364 0.3369 0.062 Uiso 1 1 calc R . .
C40 C 0.8170(3) 0.2290(3) 0.4383(3) 0.0389(11) Uani 1 1 d . . .
H40 H 0.8795 0.2332 0.4271 0.047 Uiso 1 1 calc R . .
C41 C 0.8064(3) 0.2201(2) 0.5084(2) 0.0300(9) Uani 1 1 d . . .
H41 H 0.8618 0.2171 0.5446 0.036 Uiso 1 1 calc R . .
C42 C 0.7130(3) 0.21550(19) 0.5256(2) 0.0231(8) Uani 1 1 d . . .
H42 H 0.7062 0.2094 0.5733 0.028 Uiso 1 1 calc R . .
C43 C 0.4255(3) 0.18684(17) 0.42024(19) 0.0166(7) Uani 1 1 d . . .
H43A H 0.3977 0.2228 0.3905 0.020 Uiso 1 1 calc R . .
H43B H 0.4627 0.1607 0.3920 0.020 Uiso 1 1 calc R . .
C44 C 0.2414(3) 0.19418(18) 0.4781(2) 0.0179(7) Uani 1 1 d . . .
C45 C 0.1777(3) 0.16704(19) 0.5191(2) 0.0205(8) Uani 1 1 d . . .
H45 H 0.1806 0.1231 0.5286 0.025 Uiso 1 1 calc R . .
C46 C 0.1091(3) 0.2051(2) 0.5464(2) 0.0278(9) Uani 1 1 d . . .
H46 H 0.0669 0.1866 0.5738 0.033 Uiso 1 1 calc R . .
C47 C 0.1049(3) 0.2704(2) 0.5320(3) 0.0364(11) Uani 1 1 d . . .
H47 H 0.0599 0.2962 0.5501 0.044 Uiso 1 1 calc R . .
C48 C 0.1679(3) 0.2977(2) 0.4905(3) 0.0374(11) Uani 1 1 d . . .
H48 H 0.1651 0.3418 0.4813 0.045 Uiso 1 1 calc R . .
C49 C 0.2349(3) 0.25977(19) 0.4628(2) 0.0259(9) Uani 1 1 d . . .
H49 H 0.2754 0.2781 0.4339 0.031 Uiso 1 1 calc R . .
C50 C 0.2545(2) 0.11627(17) 0.35548(19) 0.0166(7) Uani 1 1 d . . .
C51 C 0.2222(3) 0.05305(18) 0.3438(2) 0.0199(8) Uani 1 1 d . . .
H51 H 0.2352 0.0232 0.3811 0.024 Uiso 1 1 calc R . .
C52 C 0.1700(3) 0.0343(2) 0.2762(2) 0.0249(8) Uani 1 1 d . . .
H52 H 0.1482 -0.0080 0.2685 0.030 Uiso 1 1 calc R . .
C53 C 0.1511(3) 0.0789(2) 0.2208(2) 0.0281(9) Uani 1 1 d . . .
H53 H 0.1174 0.0664 0.1757 0.034 Uiso 1 1 calc R . .
C54 C 0.1822(3) 0.1421(2) 0.2323(2) 0.0260(9) Uani 1 1 d . . .
H54 H 0.1690 0.1718 0.1949 0.031 Uiso 1 1 calc R . .
C55 C 0.2334(3) 0.16142(19) 0.3000(2) 0.0209(8) Uani 1 1 d . . .
H55 H 0.2532 0.2040 0.3079 0.025 Uiso 1 1 calc R . .
F1 F 0.3328(3) 0.31021(17) 0.28422(17) 0.0593(9) Uani 1 1 d . . .
F2 F 0.3540(3) 0.26019(14) 0.18027(17) 0.0610(9) Uani 1 1 d . . .
F3 F 0.3121(2) 0.36462(15) 0.17981(16) 0.0485(7) Uani 1 1 d . . .
F4 F 0.4626(3) 0.33805(19) 0.16299(19) 0.0649(10) Uani 1 1 d . . .
F5 F 0.4411(2) 0.38603(12) 0.26682(15) 0.0419(7) Uani 1 1 d . . .
P100 P 0.40117(9) 0.32253(5) 0.22172(6) 0.0338(3) Uani 1 1 d . . .
F6 F 0.4808(3) 0.28003(16) 0.26960(18) 0.0727(12) 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 1.92(2) . ?
Cu1 C101 1.962(13) . ?
Cu1 P1 2.2429(10) . ?
Cu1 P3 2.2642(10) . ?
Cu1 Cu2 2.8669(6) . ?
Cu2 N101 1.949(11) . ?
Cu2 C100 2.00(3) . ?
Cu2 P4 2.2565(10) . ?
Cu2 P2 2.2590(10) . ?
P1 C7 1.820(4) . ?
P1 C1 1.830(4) . ?
P1 C13 1.840(4) . ?
P2 C20 1.821(3) . ?
P2 C14 1.839(2) . ?
P2 C13 1.844(4) . ?
P3 C31 1.825(4) . ?
P3 C37 1.827(4) . ?
P3 C43 1.851(4) . ?
P4 C44 1.831(4) . ?
P4 C50 1.831(4) . ?
P4 C43 1.836(4) . ?
C100 N100 1.14(4) 3_656 ?
N100 C100 1.14(4) 3_656 ?
N101 C101 1.141(17) 3_656 ?
C101 N101 1.141(17) 3_656 ?
C1 C2 1.388(5) . ?
C1 C6 1.396(5) . ?
C2 C3 1.399(6) . ?
C3 C4 1.388(7) . ?
C4 C5 1.359(6) . ?
C5 C6 1.385(5) . ?
C7 C8 1.394(5) . ?
C7 C12 1.399(5) . ?
C8 C9 1.385(6) . ?
C9 C10 1.378(7) . ?
C10 C11 1.383(7) . ?
C11 C12 1.388(6) . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C20 C21 1.399(5) . ?
C20 C25 1.401(5) . ?
C21 C22 1.402(5) . ?
C22 C23 1.371(6) . ?
C23 C24 1.386(6) . ?
C24 C25 1.379(6) . ?
C31 C36 1.389(6) . ?
C31 C32 1.404(5) . ?
C32 C33 1.392(6) . ?
C33 C34 1.376(7) . ?
C34 C35 1.385(6) . ?
C35 C36 1.394(6) . ?
C37 C38 1.374(6) . ?
C37 C42 1.386(5) . ?
C38 C39 1.400(7) . ?
C39 C40 1.369(7) . ?
C40 C41 1.369(7) . ?
C41 C42 1.389(6) . ?
C44 C49 1.392(5) . ?
C44 C45 1.392(5) . ?
C45 C46 1.400(5) . ?
C46 C47 1.383(6) . ?
C47 C48 1.392(7) . ?
C48 C49 1.388(6) . ?
C50 C51 1.392(5) . ?
C50 C55 1.396(5) . ?
C51 C52 1.401(5) . ?
C52 C53 1.385(6) . ?
C53 C54 1.387(6) . ?
C54 C55 1.400(5) . ?
F1 P100 1.658(3) . ?
F2 P100 1.589(3) . ?
F3 P100 1.596(3) . ?
F4 P100 1.546(3) . ?
F5 P100 1.611(3) . ?
P100 F6 1.562(3) . ?

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 C101 5.0(9) . . ?
N100 Cu1 P1 120.6(7) . . ?
C101 Cu1 P1 123.4(4) . . ?
N100 Cu1 P3 104.0(7) . . ?
C101 Cu1 P3 101.1(4) . . ?
P1 Cu1 P3 135.45(4) . . ?
N100 Cu1 Cu2 67.9(7) . . ?
C101 Cu1 Cu2 64.1(4) . . ?
P1 Cu1 Cu2 98.07(3) . . ?
P3 Cu1 Cu2 100.30(3) . . ?
N101 Cu2 C100 4.0(11) . . ?
N101 Cu2 P4 117.9(3) . . ?
C100 Cu2 P4 114.3(9) . . ?
N101 Cu2 P2 110.0(3) . . ?
C100 Cu2 P2 114.0(9) . . ?
P4 Cu2 P2 125.94(4) . . ?
N101 Cu2 Cu1 131.0(3) . . ?
C100 Cu2 Cu1 129.9(9) . . ?
P4 Cu2 Cu1 81.43(3) . . ?
P2 Cu2 Cu1 85.80(3) . . ?
C7 P1 C1 103.70(17) . . ?
C7 P1 C13 105.77(17) . . ?
C1 P1 C13 103.79(17) . . ?
C7 P1 Cu1 115.47(12) . . ?
C1 P1 Cu1 117.13(12) . . ?
C13 P1 Cu1 109.78(12) . . ?
C20 P2 C14 103.82(14) . . ?
C20 P2 C13 104.15(17) . . ?
C14 P2 C13 105.76(16) . . ?
C20 P2 Cu2 108.96(12) . . ?
C14 P2 Cu2 117.13(10) . . ?
C13 P2 Cu2 115.65(12) . . ?
C31 P3 C37 103.33(17) . . ?
C31 P3 C43 104.30(16) . . ?
C37 P3 C43 103.80(17) . . ?
C31 P3 Cu1 124.77(13) . . ?
C37 P3 Cu1 112.16(13) . . ?
C43 P3 Cu1 106.46(12) . . ?
C44 P4 C50 102.46(16) . . ?
C44 P4 C43 106.89(17) . . ?
C50 P4 C43 102.31(16) . . ?
C44 P4 Cu2 115.10(13) . . ?
C50 P4 Cu2 113.34(12) . . ?
C43 P4 Cu2 115.22(12) . . ?
N100 C100 Cu2 172(3) 3_656 . ?
C100 N100 Cu1 169(2) 3_656 . ?
C101 N101 Cu2 164.7(11) 3_656 . ?
N101 C101 Cu1 178.0(11) 3_656 . ?
C2 C1 C6 118.8(3) . . ?
C2 C1 P1 119.6(3) . . ?
C6 C1 P1 120.9(3) . . ?
C1 C2 C3 120.2(4) . . ?
C4 C3 C2 119.6(4) . . ?
C5 C4 C3 120.4(4) . . ?
C4 C5 C6 120.6(4) . . ?
C5 C6 C1 120.4(4) . . ?
C8 C7 C12 119.2(4) . . ?
C8 C7 P1 118.1(3) . . ?
C12 C7 P1 122.6(3) . . ?
C9 C8 C7 120.0(4) . . ?
C10 C9 C8 120.6(4) . . ?
C9 C10 C11 119.9(4) . . ?
C10 C11 C12 120.2(4) . . ?
C11 C12 C7 120.0(4) . . ?
P1 C13 P2 111.66(19) . . ?
C15 C14 C19 120.0 . . ?
C15 C14 P2 117.84(14) . . ?
C19 C14 P2 122.15(14) . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C19 120.0 . . ?
C18 C19 C14 120.0 . . ?
C21 C20 C25 118.7(3) . . ?
C21 C20 P2 123.5(3) . . ?
C25 C20 P2 117.7(3) . . ?
C20 C21 C22 119.5(4) . . ?
C23 C22 C21 120.8(4) . . ?
C22 C23 C24 119.9(4) . . ?
C25 C24 C23 120.2(4) . . ?
C24 C25 C20 120.8(4) . . ?
C36 C31 C32 119.8(4) . . ?
C36 C31 P3 118.5(3) . . ?
C32 C31 P3 121.7(3) . . ?
C33 C32 C31 119.8(4) . . ?
C34 C33 C32 120.0(4) . . ?
C33 C34 C35 120.5(4) . . ?
C34 C35 C36 120.2(4) . . ?
C31 C36 C35 119.7(4) . . ?
C38 C37 C42 118.9(4) . . ?
C38 C37 P3 123.6(3) . . ?
C42 C37 P3 117.5(3) . . ?
C37 C38 C39 120.4(4) . . ?
C40 C39 C38 120.0(4) . . ?
C39 C40 C41 120.1(4) . . ?
C40 C41 C42 120.1(4) . . ?
C37 C42 C41 120.5(4) . . ?
P4 C43 P3 112.63(19) . . ?
C49 C44 C45 119.3(3) . . ?
C49 C44 P4 124.6(3) . . ?
C45 C44 P4 116.1(3) . . ?
C44 C45 C46 120.8(4) . . ?
C47 C46 C45 119.3(4) . . ?
C46 C47 C48 120.1(4) . . ?
C49 C48 C47 120.5(4) . . ?
C48 C49 C44 120.0(4) . . ?
C51 C50 C55 119.9(3) . . ?
C51 C50 P4 118.8(3) . . ?
C55 C50 P4 121.3(3) . . ?
C50 C51 C52 120.3(4) . . ?
C53 C52 C51 119.6(4) . . ?
C52 C53 C54 120.4(4) . . ?
C53 C54 C55 120.3(4) . . ?
C50 C55 C54 119.5(4) . . ?
F4 P100 F6 96.4(2) . . ?
F4 P100 F2 92.7(2) . . ?
F6 P100 F2 90.32(18) . . ?
F4 P100 F3 90.25(19) . . ?
F6 P100 F3 173.3(2) . . ?
F2 P100 F3 89.62(17) . . ?
F4 P100 F5 91.60(17) . . ?
F6 P100 F5 91.17(17) . . ?
F2 P100 F5 175.3(2) . . ?
F3 P100 F5 88.38(16) . . ?
F4 P100 F1 176.7(2) . . ?
F6 P100 F1 86.2(2) . . ?
F2 P100 F1 89.35(19) . . ?
F3 P100 F1 87.12(18) . . ?
F5 P100 F1 86.31(17) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.175
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.147
####################################################################### 
# 
# 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 1465320'
_audit_update_record             
;
2016-03-13 deposited with the CCDC.
2016-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C102 H88 Cl0 Cu4 F12 N2 P10'
_chemical_formula_sum            'C102 H88 Cl0 Cu4 F12 N2 P10'
_chemical_formula_weight         2133.60

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   13.869(4)
_cell_length_b                   20.739(7)
_cell_length_c                   18.963(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.223(2)
_cell_angle_gamma                90.00
_cell_volume                     5368(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9383
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.33

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176
_exptl_absorpt_coefficient_mu    0.995
_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     0.71073
_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            36042
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         26.39
_reflns_number_total             10973
_reflns_number_gt                8283
_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)+(0.1069P)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(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10973
_refine_ls_number_parameters     574
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1777
_refine_ls_wR_factor_gt          0.1689
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.150
_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 0.50596(3) 0.14929(2) 0.58580(2) 0.02199(14) Uani 1 1 d . . .
Cu2 Cu 0.37537(3) 0.05368(2) 0.51349(2) 0.02387(15) Uani 1 1 d . . .
P1 P 0.44988(7) 0.15007(4) 0.68993(5) 0.0217(2) Uani 1 1 d . . .
P2 P 0.33425(7) 0.03375(4) 0.62163(5) 0.0221(2) Uani 1 1 d . . .
P3 P 0.50650(7) 0.22143(4) 0.49645(5) 0.0228(2) Uani 1 1 d . . .
P4 P 0.32380(7) 0.13931(4) 0.44319(5) 0.0220(2) Uani 1 1 d . . .
C100 C 0.400(3) -0.0247(17) 0.4614(19) 0.023(11) Uiso 0.26(4) 1 d P . 1
N100 N 0.5786(15) 0.0735(8) 0.5630(12) 0.013(5) Uiso 0.26(4) 1 d P . 1
N101 N 0.3991(8) -0.0290(5) 0.4683(6) 0.026(4) Uiso 0.74(4) 1 d P . 2
C101 C 0.5648(7) 0.0729(4) 0.5522(6) 0.025(3) Uiso 0.74(4) 1 d P . 2
C1 C 0.4197(3) 0.22799(18) 0.7257(2) 0.0266(8) Uani 1 1 d . . .
C2 C 0.3383(4) 0.2620(2) 0.6914(3) 0.0430(11) Uani 1 1 d . . .
H2 H 0.2952 0.2433 0.6538 0.052 Uiso 1 1 calc R . .
C3 C 0.3217(4) 0.3248(3) 0.7139(3) 0.0567(14) Uani 1 1 d . . .
H3 H 0.2671 0.3478 0.6916 0.068 Uiso 1 1 calc R . .
C4 C 0.3867(4) 0.3525(2) 0.7694(3) 0.0554(14) Uani 1 1 d . . .
H4 H 0.3756 0.3943 0.7841 0.067 Uiso 1 1 calc R . .
C5 C 0.4662(4) 0.3197(2) 0.8026(3) 0.0461(12) Uani 1 1 d . . .
H5 H 0.5095 0.3388 0.8398 0.055 Uiso 1 1 calc R . .
C6 C 0.4833(3) 0.25763(19) 0.7812(2) 0.0339(9) Uani 1 1 d . . .
H6 H 0.5381 0.2354 0.8043 0.041 Uiso 1 1 calc R . .
C7 C 0.5319(3) 0.11390(18) 0.7648(2) 0.0275(8) Uani 1 1 d . . .
C8 C 0.6312(3) 0.1115(2) 0.7624(2) 0.0371(10) Uani 1 1 d . . .
H8 H 0.6538 0.1282 0.7228 0.044 Uiso 1 1 calc R . .
C9 C 0.6970(3) 0.0848(3) 0.8180(3) 0.0486(12) Uani 1 1 d . . .
H9 H 0.7635 0.0838 0.8160 0.058 Uiso 1 1 calc R . .
C10 C 0.6635(4) 0.0595(3) 0.8765(3) 0.0521(13) Uani 1 1 d . . .
H10 H 0.7074 0.0411 0.9139 0.063 Uiso 1 1 calc R . .
C11 C 0.5648(4) 0.0613(2) 0.8795(2) 0.0472(12) Uani 1 1 d . . .
H11 H 0.5423 0.0435 0.9186 0.057 Uiso 1 1 calc R . .
C12 C 0.4995(3) 0.0895(2) 0.8246(2) 0.0400(10) Uani 1 1 d . . .
H12 H 0.4335 0.0922 0.8278 0.048 Uiso 1 1 calc R . .
C13 C 0.3341(3) 0.10449(18) 0.6806(2) 0.0276(8) Uani 1 1 d . . .
H13A H 0.2800 0.1326 0.6611 0.033 Uiso 1 1 calc R . .
H13B H 0.3243 0.0903 0.7275 0.033 Uiso 1 1 calc R . .
C14 C 0.40321(18) -0.02870(14) 0.67739(17) 0.0327(9) Uani 1 1 d G . .
C15 C 0.50491(18) -0.02664(14) 0.68742(17) 0.0491(13) Uani 1 1 d G . .
H15 H 0.5359 0.0052 0.6652 0.059 Uiso 1 1 calc R . .
C16 C 0.56022(17) -0.07222(16) 0.73069(19) 0.0509(13) Uani 1 1 d G . .
H16 H 0.6283 -0.0708 0.7374 0.061 Uiso 1 1 calc R . .
C17 C 0.5138(2) -0.11988(16) 0.7639(2) 0.0711(19) Uani 1 1 d G . .
H17 H 0.5508 -0.1504 0.7929 0.085 Uiso 1 1 calc R . .
C18 C 0.4121(3) -0.1219(2) 0.7539(3) 0.151(5) Uani 1 1 d G . .
H18 H 0.3811 -0.1538 0.7762 0.181 Uiso 1 1 calc R . .
C19 C 0.35682(17) -0.0764(2) 0.7106(2) 0.110(3) Uani 1 1 d G . .
H19 H 0.2888 -0.0777 0.7039 0.133 Uiso 1 1 calc R . .
C20 C 0.2080(3) 0.00489(17) 0.6074(2) 0.0235(8) Uani 1 1 d . . .
C21 C 0.1345(3) 0.03202(19) 0.6393(2) 0.0312(9) Uani 1 1 d . . .
H21 H 0.1488 0.0664 0.6710 0.037 Uiso 1 1 calc R . .
C22 C 0.0397(3) 0.0077(2) 0.6237(2) 0.0370(10) Uani 1 1 d . . .
H22 H -0.0096 0.0262 0.6445 0.044 Uiso 1 1 calc R . .
C23 C 0.0184(3) -0.0434(2) 0.5779(2) 0.0367(10) Uani 1 1 d . . .
H23 H -0.0450 -0.0596 0.5683 0.044 Uiso 1 1 calc R . .
C24 C 0.0904(3) -0.0712(2) 0.5455(2) 0.0360(10) Uani 1 1 d . . .
H24 H 0.0754 -0.1056 0.5139 0.043 Uiso 1 1 calc R . .
C25 C 0.1849(3) -0.04717(18) 0.5608(2) 0.0300(9) Uani 1 1 d . . .
H25 H 0.2337 -0.0659 0.5397 0.036 Uiso 1 1 calc R . .
C31 C 0.4727(3) 0.30606(18) 0.5021(2) 0.0282(8) Uani 1 1 d . . .
C32 C 0.4594(3) 0.3472(2) 0.4431(2) 0.0374(10) Uani 1 1 d . . .
H32 H 0.4671 0.3317 0.3984 0.045 Uiso 1 1 calc R . .
C33 C 0.4346(3) 0.4114(2) 0.4510(3) 0.0469(12) Uani 1 1 d . . .
H33 H 0.4261 0.4389 0.4116 0.056 Uiso 1 1 calc R . .
C34 C 0.4228(3) 0.4343(2) 0.5166(3) 0.0503(13) Uani 1 1 d . . .
H34 H 0.4064 0.4774 0.5215 0.060 Uiso 1 1 calc R . .
C35 C 0.4348(4) 0.3942(2) 0.5758(3) 0.0476(12) Uani 1 1 d . . .
H35 H 0.4255 0.4100 0.6200 0.057 Uiso 1 1 calc R . .
C36 C 0.4610(3) 0.3300(2) 0.5688(2) 0.0347(9) Uani 1 1 d . . .
H36 H 0.4707 0.3030 0.6086 0.042 Uiso 1 1 calc R . .
C37 C 0.6224(3) 0.22625(19) 0.4646(2) 0.0283(8) Uani 1 1 d . . .
C38 C 0.6293(4) 0.2409(3) 0.3943(3) 0.0502(13) Uani 1 1 d . . .
H38 H 0.5728 0.2456 0.3600 0.060 Uiso 1 1 calc R . .
C39 C 0.7199(4) 0.2486(3) 0.3753(3) 0.0642(16) Uani 1 1 d . . .
H39 H 0.7241 0.2593 0.3283 0.077 Uiso 1 1 calc R . .
C40 C 0.8040(4) 0.2407(3) 0.4245(3) 0.0558(14) Uani 1 1 d . . .
H40 H 0.8647 0.2457 0.4109 0.067 Uiso 1 1 calc R . .
C41 C 0.7986(3) 0.2254(2) 0.4933(3) 0.0444(12) Uani 1 1 d . . .
H41 H 0.8559 0.2195 0.5265 0.053 Uiso 1 1 calc R . .
C42 C 0.7092(3) 0.2186(2) 0.5143(2) 0.0326(9) Uani 1 1 d . . .
H42 H 0.7063 0.2090 0.5618 0.039 Uiso 1 1 calc R . .
C43 C 0.4209(3) 0.18982(19) 0.4180(2) 0.0259(8) Uani 1 1 d . . .
H43A H 0.3912 0.2258 0.3894 0.031 Uiso 1 1 calc R . .
H43B H 0.4575 0.1647 0.3886 0.031 Uiso 1 1 calc R . .
C44 C 0.2388(3) 0.19332(18) 0.4781(2) 0.0257(8) Uani 1 1 d . . .
C45 C 0.1761(3) 0.16512(19) 0.5190(2) 0.0275(8) Uani 1 1 d . . .
H45 H 0.1803 0.1210 0.5280 0.033 Uiso 1 1 calc R . .
C46 C 0.1076(3) 0.2014(2) 0.5464(2) 0.0391(10) Uani 1 1 d . . .
H46 H 0.0656 0.1816 0.5728 0.047 Uiso 1 1 calc R . .
C47 C 0.1019(3) 0.2660(2) 0.5345(3) 0.0524(13) Uani 1 1 d . . .
H47 H 0.0565 0.2904 0.5536 0.063 Uiso 1 1 calc R . .
C48 C 0.1631(4) 0.2956(2) 0.4944(3) 0.0576(15) Uani 1 1 d . . .
H48 H 0.1587 0.3399 0.4865 0.069 Uiso 1 1 calc R . .
C49 C 0.2318(3) 0.2592(2) 0.4654(3) 0.0429(11) Uani 1 1 d . . .
H49 H 0.2725 0.2790 0.4379 0.051 Uiso 1 1 calc R . .
C50 C 0.2528(2) 0.11641(19) 0.3555(2) 0.0257(8) Uani 1 1 d . . .
C51 C 0.2196(3) 0.05358(19) 0.3455(2) 0.0299(9) Uani 1 1 d . . .
H51 H 0.2323 0.0241 0.3830 0.036 Uiso 1 1 calc R . .
C52 C 0.1668(3) 0.0346(2) 0.2788(2) 0.0399(10) Uani 1 1 d . . .
H52 H 0.1437 -0.0074 0.2722 0.048 Uiso 1 1 calc R . .
C53 C 0.1492(3) 0.0776(3) 0.2237(2) 0.0446(12) Uani 1 1 d . . .
H53 H 0.1156 0.0643 0.1793 0.053 Uiso 1 1 calc R . .
C54 C 0.1808(3) 0.1406(2) 0.2332(2) 0.0407(11) Uani 1 1 d . . .
H54 H 0.1678 0.1698 0.1955 0.049 Uiso 1 1 calc R . .
C55 C 0.2325(3) 0.1604(2) 0.2997(2) 0.0325(9) Uani 1 1 d . . .
H55 H 0.2532 0.2030 0.3065 0.039 Uiso 1 1 calc R . .
F1 F 0.4170(5) 0.2735(2) 0.2722(2) 0.143(2) Uani 1 1 d . . .
F2 F 0.4079(5) 0.25635(16) 0.1564(2) 0.128(2) Uani 1 1 d . . .
F3 F 0.3028(3) 0.3247(5) 0.1854(3) 0.214(4) Uani 1 1 d . . .
F4 F 0.4237(5) 0.3575(2) 0.1408(2) 0.137(2) Uani 1 1 d . . .
F5 F 0.4224(4) 0.37980(18) 0.2575(2) 0.1024(15) Uani 1 1 d . . .
P100 P 0.41127(10) 0.31787(6) 0.20707(7) 0.0470(3) Uani 1 1 d . . .
F6 F 0.5268(4) 0.3148(4) 0.2229(3) 0.160(3) 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 1.956(17) . ?
Cu1 C101 1.941(9) . ?
Cu1 P1 2.2472(12) . ?
Cu1 P3 2.2612(12) . ?
Cu1 Cu2 2.8655(8) . ?
Cu2 C100 1.96(4) . ?
Cu2 N101 1.971(11) . ?
Cu2 P2 2.2621(12) . ?
Cu2 P4 2.2590(12) . ?
P1 C7 1.817(4) . ?
P1 C1 1.829(4) . ?
P1 C13 1.844(4) . ?
P2 C14 1.831(2) . ?
P2 C20 1.825(4) . ?
P2 C13 1.845(4) . ?
P3 C37 1.818(4) . ?
P3 C31 1.825(4) . ?
P3 C43 1.850(4) . ?
P4 C44 1.834(4) . ?
P4 C43 1.835(4) . ?
P4 C50 1.839(4) . ?
C100 N100 1.17(4) 3_656 ?
N100 C100 1.17(4) 3_656 ?
N101 C101 1.139(14) 3_656 ?
C101 N101 1.139(14) 3_656 ?
C1 C6 1.390(6) . ?
C1 C2 1.392(6) . ?
C2 C3 1.402(6) . ?
C3 C4 1.383(8) . ?
C4 C5 1.353(8) . ?
C5 C6 1.382(6) . ?
C7 C8 1.387(6) . ?
C7 C12 1.387(6) . ?
C8 C9 1.382(6) . ?
C9 C10 1.380(7) . ?
C10 C11 1.380(7) . ?
C11 C12 1.383(6) . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C20 C25 1.396(5) . ?
C20 C21 1.392(5) . ?
C21 C22 1.391(6) . ?
C22 C23 1.369(6) . ?
C23 C24 1.388(6) . ?
C24 C25 1.384(6) . ?
C31 C36 1.394(6) . ?
C31 C32 1.394(6) . ?
C32 C33 1.390(6) . ?
C33 C34 1.369(7) . ?
C34 C35 1.382(7) . ?
C35 C36 1.393(6) . ?
C37 C38 1.387(6) . ?
C37 C42 1.400(5) . ?
C38 C39 1.376(7) . ?
C39 C40 1.368(8) . ?
C40 C41 1.357(7) . ?
C41 C42 1.376(6) . ?
C44 C45 1.392(5) . ?
C44 C49 1.387(6) . ?
C45 C46 1.383(6) . ?
C46 C47 1.358(7) . ?
C47 C48 1.381(7) . ?
C48 C49 1.403(7) . ?
C50 C55 1.388(6) . ?
C50 C51 1.384(5) . ?
C51 C52 1.401(6) . ?
C52 C53 1.362(7) . ?
C53 C54 1.381(7) . ?
C54 C55 1.396(6) . ?
F1 P100 1.531(4) . ?
F2 P100 1.593(4) . ?
F3 P100 1.494(4) . ?
F4 P100 1.538(4) . ?
F5 P100 1.592(4) . ?
P100 F6 1.579(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N100 Cu1 C101 7.5(6) . . ?
N100 Cu1 P1 118.2(6) . . ?
C101 Cu1 P1 121.7(3) . . ?
N100 Cu1 P3 107.2(5) . . ?
C101 Cu1 P3 103.7(3) . . ?
P1 Cu1 P3 134.53(4) . . ?
N100 Cu1 Cu2 69.2(6) . . ?
C101 Cu1 Cu2 62.9(3) . . ?
P1 Cu1 Cu2 97.90(3) . . ?
P3 Cu1 Cu2 100.67(4) . . ?
C100 Cu2 N101 4.7(12) . . ?
C100 Cu2 P2 113.6(11) . . ?
N101 Cu2 P2 108.9(3) . . ?
C100 Cu2 P4 114.8(11) . . ?
N101 Cu2 P4 119.1(3) . . ?
P2 Cu2 P4 125.05(4) . . ?
C100 Cu2 Cu1 131.4(10) . . ?
N101 Cu2 Cu1 132.1(3) . . ?
P2 Cu2 Cu1 86.11(3) . . ?
P4 Cu2 Cu1 81.11(4) . . ?
C7 P1 C1 103.15(18) . . ?
C7 P1 C13 106.09(19) . . ?
C1 P1 C13 103.65(17) . . ?
C7 P1 Cu1 114.68(13) . . ?
C1 P1 Cu1 118.00(13) . . ?
C13 P1 Cu1 110.07(13) . . ?
C14 P2 C20 104.03(15) . . ?
C14 P2 C13 105.61(18) . . ?
C20 P2 C13 104.25(17) . . ?
C14 P2 Cu2 117.58(12) . . ?
C20 P2 Cu2 108.42(12) . . ?
C13 P2 Cu2 115.58(13) . . ?
C37 P3 C31 102.59(18) . . ?
C37 P3 C43 103.39(18) . . ?
C31 P3 C43 104.68(17) . . ?
C37 P3 Cu1 113.96(13) . . ?
C31 P3 Cu1 123.86(14) . . ?
C43 P3 Cu1 106.31(13) . . ?
C44 P4 C43 107.09(18) . . ?
C44 P4 C50 102.09(17) . . ?
C43 P4 C50 102.24(17) . . ?
C44 P4 Cu2 115.06(13) . . ?
C43 P4 Cu2 115.60(13) . . ?
C50 P4 Cu2 113.17(13) . . ?
N100 C100 Cu2 173(3) 3_656 . ?
C100 N100 Cu1 163(2) 3_656 . ?
C101 N101 Cu2 163.9(10) 3_656 . ?
N101 C101 Cu1 178.3(9) 3_656 . ?
C6 C1 C2 118.8(4) . . ?
C6 C1 P1 121.0(3) . . ?
C2 C1 P1 119.7(3) . . ?
C1 C2 C3 119.5(5) . . ?
C4 C3 C2 119.9(5) . . ?
C5 C4 C3 120.8(4) . . ?
C4 C5 C6 120.0(5) . . ?
C1 C6 C5 121.0(4) . . ?
C8 C7 C12 118.9(4) . . ?
C8 C7 P1 118.4(3) . . ?
C12 C7 P1 122.7(3) . . ?
C9 C8 C7 120.9(4) . . ?
C10 C9 C8 119.7(4) . . ?
C9 C10 C11 120.1(4) . . ?
C10 C11 C12 120.2(5) . . ?
C11 C12 C7 120.3(4) . . ?
P1 C13 P2 111.80(19) . . ?
C15 C14 C19 120.0 . . ?
C15 C14 P2 118.07(16) . . ?
C19 C14 P2 121.91(16) . . ?
C16 C15 C14 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C14 120.0 . . ?
C25 C20 C21 119.0(3) . . ?
C25 C20 P2 116.9(3) . . ?
C21 C20 P2 124.1(3) . . ?
C22 C21 C20 119.9(4) . . ?
C23 C22 C21 120.3(4) . . ?
C22 C23 C24 120.9(4) . . ?
C25 C24 C23 119.1(4) . . ?
C24 C25 C20 120.9(4) . . ?
C36 C31 C32 119.4(4) . . ?
C36 C31 P3 117.9(3) . . ?
C32 C31 P3 122.7(3) . . ?
C33 C32 C31 120.0(4) . . ?
C34 C33 C32 120.2(4) . . ?
C33 C34 C35 120.8(4) . . ?
C34 C35 C36 119.7(5) . . ?
C31 C36 C35 120.0(4) . . ?
C38 C37 C42 118.3(4) . . ?
C38 C37 P3 123.2(3) . . ?
C42 C37 P3 118.3(3) . . ?
C39 C38 C37 119.9(5) . . ?
C40 C39 C38 121.0(5) . . ?
C41 C40 C39 119.9(4) . . ?
C40 C41 C42 120.6(4) . . ?
C41 C42 C37 120.3(4) . . ?
P4 C43 P3 112.9(2) . . ?
C45 C44 C49 118.7(4) . . ?
C45 C44 P4 116.7(3) . . ?
C49 C44 P4 124.6(3) . . ?
C46 C45 C44 121.2(4) . . ?
C45 C46 C47 119.9(4) . . ?
C48 C47 C46 120.5(4) . . ?
C47 C48 C49 120.2(5) . . ?
C44 C49 C48 119.6(4) . . ?
C55 C50 C51 119.9(4) . . ?
C55 C50 P4 121.6(3) . . ?
C51 C50 P4 118.5(3) . . ?
C50 C51 C52 119.7(4) . . ?
C53 C52 C51 120.2(4) . . ?
C52 C53 C54 120.7(4) . . ?
C53 C54 C55 119.8(4) . . ?
C50 C55 C54 119.8(4) . . ?
F3 P100 F1 100.7(4) . . ?
F3 P100 F4 88.7(4) . . ?
F1 P100 F4 169.7(4) . . ?
F3 P100 F6 174.1(4) . . ?
F1 P100 F6 85.3(4) . . ?
F4 P100 F6 85.4(4) . . ?
F3 P100 F2 89.4(4) . . ?
F1 P100 F2 89.8(3) . . ?
F4 P100 F2 86.0(2) . . ?
F6 P100 F2 90.2(3) . . ?
F3 P100 F5 94.2(4) . . ?
F1 P100 F5 90.9(2) . . ?
F4 P100 F5 92.7(2) . . ?
F6 P100 F5 86.1(3) . . ?
F2 P100 F5 176.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.39
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.762
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.141
####################################################################### 
# 
# 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 1465321'
_audit_update_record             
;
2016-03-13 deposited with the CCDC.
2016-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C102 H88 Cl0 Cu4 F12 N2 P10'
_chemical_formula_sum            'C102 H88 Cl0 Cu4 F12 N2 P10'
_chemical_formula_weight         2133.60

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   13.935(3)
_cell_length_b                   20.745(5)
_cell_length_c                   19.086(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.550(5)
_cell_angle_gamma                90.00
_cell_volume                     5424(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8391
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.97

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176
_exptl_absorpt_coefficient_mu    0.985
_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      200(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            36513
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         26.43
_reflns_number_total             11128
_reflns_number_gt                7939
_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)+(0.1072P)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       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11128
_refine_ls_number_parameters     574
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1701
_refine_ls_wR_factor_gt          0.1587
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.50523(3) 0.14879(2) 0.58468(2) 0.02851(14) Uani 1 1 d . . .
Cu2 Cu 0.37431(3) 0.05302(2) 0.51349(2) 0.03067(14) Uani 1 1 d . . .
P1 P 0.44993(7) 0.15031(4) 0.68832(5) 0.0279(2) Uani 1 1 d . . .
P2 P 0.33398(7) 0.03428(4) 0.62153(5) 0.0280(2) Uani 1 1 d . . .
P3 P 0.50486(7) 0.22010(4) 0.49496(5) 0.0286(2) Uani 1 1 d . . .
P4 P 0.32230(7) 0.13824(4) 0.44305(5) 0.0281(2) Uani 1 1 d . . .
C100 C 0.392(2) -0.0264(15) 0.4616(16) 0.028(9) Uiso 0.27(4) 1 d P . 1
N100 N 0.5785(15) 0.0753(8) 0.5613(11) 0.020(5) Uiso 0.27(4) 1 d P . 1
N101 N 0.4019(7) -0.0290(5) 0.4693(5) 0.032(3) Uiso 0.73(4) 1 d P . 2
C101 C 0.5631(7) 0.0719(4) 0.5513(5) 0.030(2) Uiso 0.73(4) 1 d P . 2
C1 C 0.4206(3) 0.22814(18) 0.7239(2) 0.0348(8) Uani 1 1 d . . .
C2 C 0.3408(4) 0.2629(2) 0.6898(3) 0.0509(11) Uani 1 1 d . . .
H2 H 0.2983 0.2448 0.6516 0.061 Uiso 1 1 calc R . .
C3 C 0.3240(4) 0.3255(2) 0.7128(3) 0.0666(14) Uani 1 1 d . . .
H3 H 0.2701 0.3488 0.6902 0.080 Uiso 1 1 calc R . .
C4 C 0.3867(4) 0.3517(2) 0.7681(3) 0.0673(15) Uani 1 1 d . . .
H4 H 0.3750 0.3931 0.7833 0.081 Uiso 1 1 calc R . .
C5 C 0.4658(4) 0.3192(2) 0.8017(3) 0.0580(13) Uani 1 1 d . . .
H5 H 0.5085 0.3382 0.8392 0.070 Uiso 1 1 calc R . .
C6 C 0.4828(3) 0.2569(2) 0.7798(2) 0.0453(10) Uani 1 1 d . . .
H6 H 0.5370 0.2344 0.8031 0.054 Uiso 1 1 calc R . .
C7 C 0.5316(3) 0.11424(18) 0.7626(2) 0.0354(8) Uani 1 1 d . . .
C8 C 0.6302(3) 0.1114(2) 0.7603(2) 0.0485(11) Uani 1 1 d . . .
H8 H 0.6524 0.1270 0.7205 0.058 Uiso 1 1 calc R . .
C9 C 0.6958(4) 0.0858(3) 0.8161(3) 0.0649(14) Uani 1 1 d . . .
H9 H 0.7622 0.0859 0.8148 0.078 Uiso 1 1 calc R . .
C10 C 0.6630(4) 0.0601(3) 0.8739(3) 0.0681(15) Uani 1 1 d . . .
H10 H 0.7070 0.0417 0.9110 0.082 Uiso 1 1 calc R . .
C11 C 0.5647(4) 0.0617(3) 0.8768(3) 0.0644(14) Uani 1 1 d . . .
H11 H 0.5425 0.0440 0.9157 0.077 Uiso 1 1 calc R . .
C12 C 0.4994(3) 0.0895(2) 0.8221(2) 0.0494(11) Uani 1 1 d . . .
H12 H 0.4336 0.0917 0.8249 0.059 Uiso 1 1 calc R . .
C13 C 0.3342(3) 0.10561(18) 0.6790(2) 0.0339(8) Uani 1 1 d . . .
H13A H 0.2807 0.1338 0.6588 0.041 Uiso 1 1 calc R . .
H13B H 0.3240 0.0921 0.7257 0.041 Uiso 1 1 calc R . .
C14 C 0.40164(17) -0.02636(13) 0.67922(16) 0.0374(9) Uani 1 1 d G . .
C15 C 0.50240(18) -0.02909(15) 0.68467(16) 0.0561(13) Uani 1 1 d G . .
H15 H 0.5336 -0.0008 0.6584 0.067 Uiso 1 1 calc R . .
C16 C 0.55647(17) -0.07412(17) 0.72933(18) 0.0647(14) Uani 1 1 d G . .
H16 H 0.6239 -0.0759 0.7330 0.078 Uiso 1 1 calc R . .
C17 C 0.5098(3) -0.11643(16) 0.7685(2) 0.084(2) Uani 1 1 d G . .
H17 H 0.5460 -0.1466 0.7984 0.100 Uiso 1 1 calc R . .
C18 C 0.4090(3) -0.1137(2) 0.7631(3) 0.201(7) Uani 1 1 d G . .
H18 H 0.3778 -0.1420 0.7893 0.242 Uiso 1 1 calc R . .
C19 C 0.35495(17) -0.0687(2) 0.7184(2) 0.140(4) Uani 1 1 d G . .
H19 H 0.2875 -0.0668 0.7148 0.167 Uiso 1 1 calc R . .
C20 C 0.2083(2) 0.00563(17) 0.60760(19) 0.0304(8) Uani 1 1 d . . .
C21 C 0.1348(3) 0.0335(2) 0.6392(2) 0.0396(9) Uani 1 1 d . . .
H21 H 0.1492 0.0681 0.6703 0.047 Uiso 1 1 calc R . .
C22 C 0.0410(3) 0.0092(2) 0.6237(3) 0.0474(11) Uani 1 1 d . . .
H22 H -0.0080 0.0280 0.6440 0.057 Uiso 1 1 calc R . .
C23 C 0.0196(3) -0.0421(2) 0.5791(3) 0.0487(11) Uani 1 1 d . . .
H23 H -0.0437 -0.0583 0.5696 0.058 Uiso 1 1 calc R . .
C24 C 0.0914(3) -0.0704(2) 0.5474(2) 0.0475(11) Uani 1 1 d . . .
H24 H 0.0763 -0.1052 0.5166 0.057 Uiso 1 1 calc R . .
C25 C 0.1845(3) -0.04681(18) 0.5619(2) 0.0378(9) Uani 1 1 d . . .
H25 H 0.2326 -0.0659 0.5410 0.045 Uiso 1 1 calc R . .
C31 C 0.4721(3) 0.30471(17) 0.4999(2) 0.0335(8) Uani 1 1 d . . .
C32 C 0.4588(3) 0.3456(2) 0.4412(2) 0.0437(10) Uani 1 1 d . . .
H32 H 0.4666 0.3300 0.3969 0.052 Uiso 1 1 calc R . .
C33 C 0.4341(3) 0.4092(2) 0.4490(3) 0.0546(12) Uani 1 1 d . . .
H33 H 0.4248 0.4364 0.4096 0.066 Uiso 1 1 calc R . .
C34 C 0.4233(3) 0.4328(2) 0.5141(3) 0.0571(13) Uani 1 1 d . . .
H34 H 0.4069 0.4759 0.5186 0.068 Uiso 1 1 calc R . .
C35 C 0.4364(4) 0.3933(2) 0.5729(3) 0.0587(13) Uani 1 1 d . . .
H35 H 0.4285 0.4094 0.6170 0.070 Uiso 1 1 calc R . .
C36 C 0.4617(3) 0.3289(2) 0.5660(2) 0.0421(9) Uani 1 1 d . . .
H36 H 0.4717 0.3020 0.6057 0.051 Uiso 1 1 calc R . .
C37 C 0.6199(3) 0.22403(18) 0.4627(2) 0.0332(8) Uani 1 1 d . . .
C38 C 0.6264(3) 0.2370(3) 0.3922(2) 0.0603(14) Uani 1 1 d . . .
H38 H 0.5699 0.2415 0.3580 0.072 Uiso 1 1 calc R . .
C39 C 0.7168(4) 0.2431(3) 0.3731(3) 0.0786(18) Uani 1 1 d . . .
H39 H 0.7207 0.2518 0.3259 0.094 Uiso 1 1 calc R . .
C40 C 0.8002(4) 0.2366(3) 0.4224(3) 0.0665(15) Uani 1 1 d . . .
H40 H 0.8607 0.2408 0.4088 0.080 Uiso 1 1 calc R . .
C41 C 0.7951(3) 0.2241(2) 0.4910(3) 0.0572(13) Uani 1 1 d . . .
H41 H 0.8524 0.2200 0.5244 0.069 Uiso 1 1 calc R . .
C42 C 0.7063(3) 0.2173(2) 0.5123(2) 0.0417(10) Uani 1 1 d . . .
H42 H 0.7039 0.2083 0.5597 0.050 Uiso 1 1 calc R . .
C43 C 0.4188(3) 0.18848(18) 0.41754(19) 0.0314(8) Uani 1 1 d . . .
H43A H 0.3891 0.2244 0.3890 0.038 Uiso 1 1 calc R . .
H43B H 0.4548 0.1632 0.3883 0.038 Uiso 1 1 calc R . .
C44 C 0.2382(3) 0.19211(17) 0.4772(2) 0.0324(8) Uani 1 1 d . . .
C45 C 0.1750(3) 0.16443(19) 0.5175(2) 0.0358(9) Uani 1 1 d . . .
H45 H 0.1789 0.1204 0.5266 0.043 Uiso 1 1 calc R . .
C46 C 0.1073(3) 0.2005(2) 0.5439(3) 0.0507(11) Uani 1 1 d . . .
H46 H 0.0653 0.1807 0.5700 0.061 Uiso 1 1 calc R . .
C47 C 0.1012(4) 0.2661(3) 0.5318(3) 0.0680(15) Uani 1 1 d . . .
H47 H 0.0559 0.2907 0.5503 0.082 Uiso 1 1 calc R . .
C48 C 0.1625(4) 0.2952(2) 0.4923(3) 0.0713(16) Uani 1 1 d . . .
H48 H 0.1589 0.3394 0.4845 0.086 Uiso 1 1 calc R . .
C49 C 0.2308(3) 0.2578(2) 0.4636(3) 0.0521(12) Uani 1 1 d . . .
H49 H 0.2707 0.2772 0.4357 0.063 Uiso 1 1 calc R . .
C50 C 0.2517(2) 0.11476(19) 0.3557(2) 0.0335(8) Uani 1 1 d . . .
C51 C 0.2190(3) 0.05175(19) 0.3459(2) 0.0400(9) Uani 1 1 d . . .
H51 H 0.2319 0.0224 0.3833 0.048 Uiso 1 1 calc R . .
C52 C 0.1667(3) 0.0324(2) 0.2796(3) 0.0524(12) Uani 1 1 d . . .
H52 H 0.1446 -0.0098 0.2730 0.063 Uiso 1 1 calc R . .
C53 C 0.1481(3) 0.0751(3) 0.2251(2) 0.0570(13) Uani 1 1 d . . .
H53 H 0.1140 0.0617 0.1810 0.068 Uiso 1 1 calc R . .
C54 C 0.1792(3) 0.1382(2) 0.2342(2) 0.0535(12) Uani 1 1 d . . .
H54 H 0.1661 0.1671 0.1964 0.064 Uiso 1 1 calc R . .
C55 C 0.2303(3) 0.1582(2) 0.3001(2) 0.0416(10) Uani 1 1 d . . .
H55 H 0.2500 0.2010 0.3068 0.050 Uiso 1 1 calc R . .
F1 F 0.4166(5) 0.2707(2) 0.2702(2) 0.161(3) Uani 1 1 d . . .
F2 F 0.4056(5) 0.25553(17) 0.1555(2) 0.145(2) Uani 1 1 d . . .
F3 F 0.3029(3) 0.3223(5) 0.1845(3) 0.225(4) Uani 1 1 d . . .
F4 F 0.4224(5) 0.3565(2) 0.1411(2) 0.159(2) Uani 1 1 d . . .
F5 F 0.4205(4) 0.37640(18) 0.2569(2) 0.1234(17) Uani 1 1 d . . .
P100 P 0.40990(10) 0.31548(6) 0.20597(7) 0.0565(3) Uani 1 1 d . . .
F6 F 0.5237(4) 0.3117(4) 0.2226(3) 0.188(3) 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 1.932(17) . ?
Cu1 C101 1.947(9) . ?
Cu1 P1 2.2507(11) . ?
Cu1 P3 2.2621(11) . ?
Cu1 Cu2 2.8662(7) . ?
Cu2 C100 1.96(3) . ?
Cu2 N101 1.969(10) . ?
Cu2 P4 2.2587(11) . ?
Cu2 P2 2.2679(11) . ?
P1 C7 1.809(4) . ?
P1 C1 1.827(4) . ?
P1 C13 1.840(4) . ?
P2 C14 1.818(2) . ?
P2 C20 1.822(4) . ?
P2 C13 1.841(4) . ?
P3 C31 1.821(4) . ?
P3 C37 1.822(4) . ?
P3 C43 1.844(4) . ?
P4 C44 1.824(4) . ?
P4 C43 1.837(4) . ?
P4 C50 1.839(4) . ?
C100 N100 1.21(3) 3_656 ?
N100 C100 1.21(3) 3_656 ?
N101 C101 1.119(12) 3_656 ?
C101 N101 1.119(12) 3_656 ?
C1 C6 1.381(6) . ?
C1 C2 1.384(6) . ?
C2 C3 1.405(6) . ?
C3 C4 1.356(8) . ?
C4 C5 1.349(8) . ?
C5 C6 1.391(6) . ?
C7 C8 1.384(6) . ?
C7 C12 1.393(6) . ?
C8 C9 1.378(6) . ?
C9 C10 1.375(8) . ?
C10 C11 1.382(8) . ?
C11 C12 1.380(6) . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C20 C25 1.396(5) . ?
C20 C21 1.404(5) . ?
C21 C22 1.382(6) . ?
C22 C23 1.361(6) . ?
C23 C24 1.391(7) . ?
C24 C25 1.365(6) . ?
C31 C32 1.389(6) . ?
C31 C36 1.389(6) . ?
C32 C33 1.380(6) . ?
C33 C34 1.370(7) . ?
C34 C35 1.375(7) . ?
C35 C36 1.394(6) . ?
C37 C38 1.391(6) . ?
C37 C42 1.395(5) . ?
C38 C39 1.379(7) . ?
C39 C40 1.363(8) . ?
C40 C41 1.349(7) . ?
C41 C42 1.380(6) . ?
C44 C49 1.387(5) . ?
C44 C45 1.395(5) . ?
C45 C46 1.371(6) . ?
C46 C47 1.381(7) . ?
C47 C48 1.376(8) . ?
C48 C49 1.413(7) . ?
C50 C55 1.383(6) . ?
C50 C51 1.386(5) . ?
C51 C52 1.399(6) . ?
C52 C53 1.355(7) . ?
C53 C54 1.379(7) . ?
C54 C55 1.391(6) . ?
F1 P100 1.526(4) . ?
F2 P100 1.567(4) . ?
F3 P100 1.479(4) . ?
F4 P100 1.538(4) . ?
F5 P100 1.585(4) . ?
P100 F6 1.561(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N100 Cu1 C101 7.9(6) . . ?
N100 Cu1 P1 119.6(5) . . ?
C101 Cu1 P1 121.9(2) . . ?
N100 Cu1 P3 105.6(5) . . ?
C101 Cu1 P3 103.4(2) . . ?
P1 Cu1 P3 134.62(4) . . ?
N100 Cu1 Cu2 70.2(7) . . ?
C101 Cu1 Cu2 62.8(3) . . ?
P1 Cu1 Cu2 97.80(3) . . ?
P3 Cu1 Cu2 100.45(3) . . ?
C100 Cu2 N101 5.5(10) . . ?
C100 Cu2 P4 114.4(9) . . ?
N101 Cu2 P4 119.2(3) . . ?
C100 Cu2 P2 113.0(9) . . ?
N101 Cu2 P2 110.0(3) . . ?
P4 Cu2 P2 124.71(4) . . ?
C100 Cu2 Cu1 134.0(9) . . ?
N101 Cu2 Cu1 130.2(3) . . ?
P4 Cu2 Cu1 81.18(3) . . ?
P2 Cu2 Cu1 85.98(3) . . ?
C7 P1 C1 103.05(18) . . ?
C7 P1 C13 106.36(18) . . ?
C1 P1 C13 103.28(17) . . ?
C7 P1 Cu1 114.54(13) . . ?
C1 P1 Cu1 118.37(13) . . ?
C13 P1 Cu1 110.04(12) . . ?
C14 P2 C20 103.92(15) . . ?
C14 P2 C13 104.55(17) . . ?
C20 P2 C13 104.24(17) . . ?
C14 P2 Cu2 118.82(11) . . ?
C20 P2 Cu2 108.35(12) . . ?
C13 P2 Cu2 115.47(13) . . ?
C31 P3 C37 102.65(17) . . ?
C31 P3 C43 104.60(17) . . ?
C37 P3 C43 103.19(17) . . ?
C31 P3 Cu1 123.85(13) . . ?
C37 P3 Cu1 113.89(13) . . ?
C43 P3 Cu1 106.56(12) . . ?
C44 P4 C43 107.26(18) . . ?
C44 P4 C50 102.36(16) . . ?
C43 P4 C50 101.90(17) . . ?
C44 P4 Cu2 115.09(13) . . ?
C43 P4 Cu2 115.54(13) . . ?
C50 P4 Cu2 113.09(13) . . ?
N100 C100 Cu2 166(2) 3_656 . ?
C100 N100 Cu1 168(2) 3_656 . ?
C101 N101 Cu2 165.7(9) 3_656 . ?
N101 C101 Cu1 177.6(9) 3_656 . ?
C6 C1 C2 118.4(4) . . ?
C6 C1 P1 121.2(3) . . ?
C2 C1 P1 120.0(3) . . ?
C1 C2 C3 120.0(5) . . ?
C4 C3 C2 119.6(5) . . ?
C5 C4 C3 121.5(4) . . ?
C4 C5 C6 119.4(5) . . ?
C1 C6 C5 121.1(5) . . ?
C8 C7 C12 118.7(4) . . ?
C8 C7 P1 118.6(3) . . ?
C12 C7 P1 122.8(3) . . ?
C9 C8 C7 120.9(4) . . ?
C10 C9 C8 119.9(5) . . ?
C9 C10 C11 120.1(4) . . ?
C12 C11 C10 120.0(5) . . ?
C11 C12 C7 120.4(4) . . ?
P1 C13 P2 111.64(19) . . ?
C15 C14 C19 120.0 . . ?
C15 C14 P2 118.58(16) . . ?
C19 C14 P2 121.41(16) . . ?
C14 C15 C16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C19 120.0 . . ?
C18 C19 C14 120.0 . . ?
C25 C20 C21 118.7(3) . . ?
C25 C20 P2 117.3(3) . . ?
C21 C20 P2 124.1(3) . . ?
C22 C21 C20 119.6(4) . . ?
C23 C22 C21 120.6(4) . . ?
C22 C23 C24 120.6(4) . . ?
C25 C24 C23 119.5(4) . . ?
C24 C25 C20 121.0(4) . . ?
C32 C31 C36 119.4(4) . . ?
C32 C31 P3 122.9(3) . . ?
C36 C31 P3 117.6(3) . . ?
C33 C32 C31 119.7(4) . . ?
C34 C33 C32 120.7(4) . . ?
C33 C34 C35 120.5(4) . . ?
C34 C35 C36 119.5(5) . . ?
C31 C36 C35 120.1(4) . . ?
C38 C37 C42 118.4(4) . . ?
C38 C37 P3 123.5(3) . . ?
C42 C37 P3 118.0(3) . . ?
C39 C38 C37 119.8(4) . . ?
C40 C39 C38 120.9(5) . . ?
C41 C40 C39 119.9(4) . . ?
C40 C41 C42 121.0(4) . . ?
C41 C42 C37 119.9(4) . . ?
P4 C43 P3 112.93(19) . . ?
C49 C44 C45 118.3(4) . . ?
C49 C44 P4 124.5(3) . . ?
C45 C44 P4 117.2(3) . . ?
C46 C45 C44 121.7(4) . . ?
C45 C46 C47 120.1(5) . . ?
C48 C47 C46 119.9(4) . . ?
C47 C48 C49 120.1(5) . . ?
C44 C49 C48 120.0(4) . . ?
C55 C50 C51 119.5(4) . . ?
C55 C50 P4 121.8(3) . . ?
C51 C50 P4 118.7(3) . . ?
C50 C51 C52 119.8(4) . . ?
C53 C52 C51 120.1(4) . . ?
C52 C53 C54 120.8(4) . . ?
C53 C54 C55 119.6(5) . . ?
C50 C55 C54 120.1(4) . . ?
F3 P100 F1 101.0(4) . . ?
F3 P100 F4 89.0(4) . . ?
F1 P100 F4 169.5(4) . . ?
F3 P100 F6 175.0(4) . . ?
F1 P100 F6 84.0(4) . . ?
F4 P100 F6 86.0(4) . . ?
F3 P100 F2 89.0(4) . . ?
F1 P100 F2 90.0(3) . . ?
F4 P100 F2 86.7(2) . . ?
F6 P100 F2 90.4(3) . . ?
F3 P100 F5 94.0(3) . . ?
F1 P100 F5 90.4(3) . . ?
F4 P100 F5 92.4(2) . . ?
F6 P100 F5 86.5(3) . . ?
F2 P100 F5 176.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.43
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.327
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.128
####################################################################### 
# 
# 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 1465322'
_audit_update_record             
;
2016-03-13 deposited with the CCDC.
2016-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C102 H88 Cl0 Cu4 F12 N2 P10'
_chemical_formula_sum            'C102 H88 Cl0 Cu4 F12 N2 P10'
_chemical_formula_weight         2133.60

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   14.023(3)
_cell_length_b                   20.778(5)
_cell_length_c                   19.191(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.733(9)
_cell_angle_gamma                90.00
_cell_volume                     5494(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    7181
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      22.86

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176
_exptl_absorpt_coefficient_mu    0.972
_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      250(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            36667
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         26.43
_reflns_number_total             11250
_reflns_number_gt                7341
_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)+(0.1012P)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       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11250
_refine_ls_number_parameters     596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1646
_refine_ls_wR_factor_gt          0.1514
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_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 0.50427(3) 0.14824(2) 0.58303(2) 0.03724(14) Uani 1 1 d . . .
Cu2 Cu 0.37327(3) 0.05229(2) 0.51344(2) 0.03967(15) Uani 1 1 d . . .
P1 P 0.44964(7) 0.15093(4) 0.68610(5) 0.0369(2) Uani 1 1 d . . .
P2 P 0.33362(7) 0.03500(5) 0.62117(5) 0.0367(2) Uani 1 1 d . . .
P3 P 0.50272(7) 0.21846(5) 0.49296(5) 0.0366(2) Uani 1 1 d . . .
P4 P 0.32046(7) 0.13668(4) 0.44250(5) 0.0369(2) Uani 1 1 d . . .
C100 C 0.386(3) -0.026(2) 0.465(2) 0.021(7) Uiso 0.26(4) 1 d P . 1
N100 N 0.579(2) 0.0695(15) 0.5612(16) 0.023(7) Uiso 0.26(4) 1 d P . 1
N101 N 0.4042(9) -0.0295(6) 0.4695(7) 0.044(3) Uani 0.74(4) 1 d P . 2
C101 C 0.5618(11) 0.0738(6) 0.5496(8) 0.041(3) Uani 0.74(4) 1 d P . 2
C1 C 0.4206(3) 0.22872(18) 0.7219(2) 0.0447(9) Uani 1 1 d . . .
C2 C 0.3419(4) 0.2626(2) 0.6880(3) 0.0626(12) Uani 1 1 d . . .
H2 H 0.2996 0.2441 0.6502 0.075 Uiso 1 1 calc R . .
C3 C 0.3249(4) 0.3255(3) 0.7102(3) 0.0817(16) Uani 1 1 d . . .
H3 H 0.2720 0.3491 0.6869 0.098 Uiso 1 1 calc R . .
C4 C 0.3866(5) 0.3513(2) 0.7661(3) 0.0796(17) Uani 1 1 d . . .
H4 H 0.3746 0.3924 0.7816 0.096 Uiso 1 1 calc R . .
C5 C 0.4654(4) 0.3187(2) 0.7998(3) 0.0730(15) Uani 1 1 d . . .
H5 H 0.5074 0.3374 0.8376 0.088 Uiso 1 1 calc R . .
C6 C 0.4827(3) 0.2572(2) 0.7774(3) 0.0586(12) Uani 1 1 d . . .
H6 H 0.5371 0.2348 0.8001 0.070 Uiso 1 1 calc R . .
C7 C 0.5310(3) 0.11464(18) 0.7601(2) 0.0443(9) Uani 1 1 d . . .
C8 C 0.6287(3) 0.1121(2) 0.7580(2) 0.0607(12) Uani 1 1 d . . .
H8 H 0.6507 0.1275 0.7183 0.073 Uiso 1 1 calc R . .
C9 C 0.6941(4) 0.0870(3) 0.8137(3) 0.0833(17) Uani 1 1 d . . .
H9 H 0.7601 0.0867 0.8123 0.100 Uiso 1 1 calc R . .
C10 C 0.6619(4) 0.0624(3) 0.8712(3) 0.0852(18) Uani 1 1 d . . .
H10 H 0.7059 0.0454 0.9090 0.102 Uiso 1 1 calc R . .
C11 C 0.5655(4) 0.0628(3) 0.8732(3) 0.0825(17) Uani 1 1 d . . .
H11 H 0.5437 0.0442 0.9115 0.099 Uiso 1 1 calc R . .
C12 C 0.4995(4) 0.0906(2) 0.8188(2) 0.0649(13) Uani 1 1 d . . .
H12 H 0.4342 0.0930 0.8219 0.078 Uiso 1 1 calc R . .
C13 C 0.3348(3) 0.10712(18) 0.6770(2) 0.0411(9) Uani 1 1 d . . .
H13A H 0.2820 0.1353 0.6563 0.049 Uiso 1 1 calc R . .
H13B H 0.3243 0.0944 0.7237 0.049 Uiso 1 1 calc R . .
C14 C 0.4003(3) -0.02479(18) 0.6810(2) 0.0457(10) Uani 1 1 d . . .
C15 C 0.4967(3) -0.0329(2) 0.6833(2) 0.0647(13) Uani 1 1 d . . .
H15 H 0.5270 -0.0095 0.6523 0.078 Uiso 1 1 calc R . .
C16 C 0.5513(4) -0.0751(3) 0.7303(3) 0.0791(17) Uani 1 1 d . . .
H16 H 0.6182 -0.0776 0.7337 0.095 Uiso 1 1 calc R . .
C17 C 0.5062(5) -0.1122(3) 0.7709(4) 0.096(2) Uani 1 1 d . . .
H17 H 0.5400 -0.1440 0.7995 0.115 Uiso 1 1 calc R . .
C18 C 0.4103(5) -0.1026(5) 0.7698(5) 0.205(6) Uani 1 1 d . . .
H18 H 0.3799 -0.1252 0.8014 0.245 Uiso 1 1 calc R . .
C19 C 0.3575(4) -0.0608(4) 0.7237(4) 0.152(4) Uani 1 1 d . . .
H19 H 0.2910 -0.0573 0.7219 0.183 Uiso 1 1 calc R . .
C20 C 0.2080(3) 0.00642(18) 0.6080(2) 0.0399(9) Uani 1 1 d . . .
C21 C 0.1353(3) 0.0346(2) 0.6391(2) 0.0526(11) Uani 1 1 d . . .
H21 H 0.1499 0.0693 0.6698 0.063 Uiso 1 1 calc R . .
C22 C 0.0425(3) 0.0107(2) 0.6244(3) 0.0623(12) Uani 1 1 d . . .
H22 H -0.0060 0.0298 0.6444 0.075 Uiso 1 1 calc R . .
C23 C 0.0212(3) -0.0411(2) 0.5802(3) 0.0626(13) Uani 1 1 d . . .
H23 H -0.0415 -0.0576 0.5713 0.075 Uiso 1 1 calc R . .
C24 C 0.0909(3) -0.0690(2) 0.5489(3) 0.0605(12) Uani 1 1 d . . .
H24 H 0.0751 -0.1036 0.5181 0.073 Uiso 1 1 calc R . .
C25 C 0.1842(3) -0.04576(19) 0.5631(2) 0.0486(10) Uani 1 1 d . . .
H25 H 0.2318 -0.0652 0.5424 0.058 Uiso 1 1 calc R . .
C31 C 0.4712(3) 0.30305(17) 0.4976(2) 0.0403(9) Uani 1 1 d . . .
C32 C 0.4579(3) 0.3436(2) 0.4394(2) 0.0550(11) Uani 1 1 d . . .
H32 H 0.4656 0.3278 0.3954 0.066 Uiso 1 1 calc R . .
C33 C 0.4333(3) 0.4071(2) 0.4462(3) 0.0623(13) Uani 1 1 d . . .
H33 H 0.4230 0.4338 0.4066 0.075 Uiso 1 1 calc R . .
C34 C 0.4240(4) 0.4310(2) 0.5107(3) 0.0702(14) Uani 1 1 d . . .
H34 H 0.4082 0.4741 0.5148 0.084 Uiso 1 1 calc R . .
C35 C 0.4376(4) 0.3920(2) 0.5700(3) 0.0741(15) Uani 1 1 d . . .
H35 H 0.4308 0.4085 0.6139 0.089 Uiso 1 1 calc R . .
C36 C 0.4617(3) 0.3276(2) 0.5632(2) 0.0553(11) Uani 1 1 d . . .
H36 H 0.4716 0.3009 0.6028 0.066 Uiso 1 1 calc R . .
C37 C 0.6171(3) 0.22152(19) 0.4607(2) 0.0426(9) Uani 1 1 d . . .
C38 C 0.6229(4) 0.2305(3) 0.3905(3) 0.0708(14) Uani 1 1 d . . .
H38 H 0.5665 0.2334 0.3564 0.085 Uiso 1 1 calc R . .
C39 C 0.7128(4) 0.2352(3) 0.3706(3) 0.0903(18) Uani 1 1 d . . .
H39 H 0.7165 0.2404 0.3231 0.108 Uiso 1 1 calc R . .
C40 C 0.7952(4) 0.2322(3) 0.4202(3) 0.0827(17) Uani 1 1 d . . .
H40 H 0.8552 0.2373 0.4068 0.099 Uiso 1 1 calc R . .
C41 C 0.7907(3) 0.2219(3) 0.4885(3) 0.0712(14) Uani 1 1 d . . .
H41 H 0.8477 0.2188 0.5219 0.085 Uiso 1 1 calc R . .
C42 C 0.7025(3) 0.2159(2) 0.5097(2) 0.0538(11) Uani 1 1 d . . .
H42 H 0.7004 0.2080 0.5571 0.065 Uiso 1 1 calc R . .
C43 C 0.4161(3) 0.18646(18) 0.4168(2) 0.0401(9) Uani 1 1 d . . .
H43A H 0.3863 0.2222 0.3882 0.048 Uiso 1 1 calc R . .
H43B H 0.4513 0.1609 0.3876 0.048 Uiso 1 1 calc R . .
C44 C 0.2360(3) 0.19056(18) 0.4756(2) 0.0411(9) Uani 1 1 d . . .
C45 C 0.1731(3) 0.1638(2) 0.5156(2) 0.0453(9) Uani 1 1 d . . .
H45 H 0.1767 0.1199 0.5250 0.054 Uiso 1 1 calc R . .
C46 C 0.1062(3) 0.1997(2) 0.5416(3) 0.0631(12) Uani 1 1 d . . .
H46 H 0.0646 0.1803 0.5679 0.076 Uiso 1 1 calc R . .
C47 C 0.1011(4) 0.2642(3) 0.5286(3) 0.0845(17) Uani 1 1 d . . .
H47 H 0.0557 0.2890 0.5463 0.101 Uiso 1 1 calc R . .
C48 C 0.1628(4) 0.2934(3) 0.4894(4) 0.0886(19) Uani 1 1 d . . .
H48 H 0.1589 0.3375 0.4809 0.106 Uiso 1 1 calc R . .
C49 C 0.2302(3) 0.2566(2) 0.4628(3) 0.0665(13) Uani 1 1 d . . .
H49 H 0.2716 0.2760 0.4364 0.080 Uiso 1 1 calc R . .
C50 C 0.2504(3) 0.11251(19) 0.3561(2) 0.0424(9) Uani 1 1 d . . .
C51 C 0.2195(3) 0.0499(2) 0.3466(2) 0.0505(10) Uani 1 1 d . . .
H51 H 0.2333 0.0209 0.3840 0.061 Uiso 1 1 calc R . .
C52 C 0.1675(3) 0.0294(3) 0.2811(3) 0.0646(13) Uani 1 1 d . . .
H52 H 0.1466 -0.0130 0.2751 0.078 Uiso 1 1 calc R . .
C53 C 0.1478(3) 0.0716(3) 0.2265(3) 0.0727(15) Uani 1 1 d . . .
H53 H 0.1142 0.0577 0.1827 0.087 Uiso 1 1 calc R . .
C54 C 0.1772(4) 0.1351(3) 0.2355(3) 0.0710(14) Uani 1 1 d . . .
H54 H 0.1630 0.1639 0.1979 0.085 Uiso 1 1 calc R . .
C55 C 0.2275(3) 0.1555(2) 0.3002(2) 0.0536(11) Uani 1 1 d . . .
H55 H 0.2463 0.1984 0.3065 0.064 Uiso 1 1 calc R . .
F1 F 0.4132(5) 0.2683(3) 0.2671(2) 0.193(3) Uani 1 1 d . . .
F2 F 0.4032(5) 0.25398(18) 0.1533(2) 0.175(3) Uani 1 1 d . . .
F3 F 0.3040(3) 0.3220(5) 0.1822(3) 0.246(4) Uani 1 1 d . . .
F4 F 0.4222(5) 0.3537(2) 0.1407(3) 0.184(3) Uani 1 1 d . . .
F5 F 0.4185(4) 0.3719(2) 0.2554(2) 0.1460(19) Uani 1 1 d . . .
P100 P 0.40753(11) 0.31214(7) 0.20425(7) 0.0709(4) Uani 1 1 d . . .
F6 F 0.5202(4) 0.3090(4) 0.2219(4) 0.229(3) 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 C101 1.910(14) . ?
Cu1 N100 2.03(3) . ?
Cu1 P1 2.2511(11) . ?
Cu1 P3 2.2590(11) . ?
Cu1 Cu2 2.8668(7) . ?
Cu2 C100 1.89(4) . ?
Cu2 N101 1.981(13) . ?
Cu2 P4 2.2586(11) . ?
Cu2 P2 2.2674(12) . ?
P1 C7 1.812(4) . ?
P1 C13 1.830(4) . ?
P1 C1 1.832(4) . ?
P2 C14 1.826(4) . ?
P2 C20 1.831(4) . ?
P2 C13 1.841(4) . ?
P3 C31 1.819(4) . ?
P3 C37 1.824(4) . ?
P3 C43 1.842(4) . ?
P4 C44 1.827(4) . ?
P4 C43 1.833(4) . ?
P4 C50 1.833(4) . ?
C100 N100 1.19(6) 3_656 ?
N100 C100 1.19(6) 3_656 ?
N101 C101 1.13(2) 3_656 ?
C101 N101 1.13(2) 3_656 ?
C1 C2 1.368(6) . ?
C1 C6 1.377(6) . ?
C2 C3 1.409(7) . ?
C3 C4 1.357(8) . ?
C4 C5 1.353(8) . ?
C5 C6 1.384(6) . ?
C7 C12 1.379(6) . ?
C7 C8 1.379(6) . ?
C8 C9 1.376(6) . ?
C9 C10 1.367(8) . ?
C10 C11 1.359(8) . ?
C11 C12 1.386(7) . ?
C14 C19 1.334(7) . ?
C14 C15 1.355(6) . ?
C15 C16 1.382(6) . ?
C16 C17 1.335(8) . ?
C17 C18 1.356(10) . ?
C18 C19 1.356(8) . ?
C20 C25 1.387(5) . ?
C20 C21 1.402(6) . ?
C21 C22 1.371(6) . ?
C22 C23 1.369(7) . ?
C23 C24 1.366(7) . ?
C24 C25 1.374(6) . ?
C31 C32 1.384(6) . ?
C31 C36 1.387(6) . ?
C32 C33 1.376(6) . ?
C33 C34 1.362(7) . ?
C34 C35 1.382(8) . ?
C35 C36 1.392(6) . ?
C37 C38 1.377(6) . ?
C37 C42 1.384(5) . ?
C38 C39 1.386(7) . ?
C39 C40 1.355(8) . ?
C40 C41 1.340(7) . ?
C41 C42 1.378(6) . ?
C44 C45 1.389(5) . ?
C44 C49 1.394(6) . ?
C45 C46 1.363(6) . ?
C46 C47 1.363(7) . ?
C47 C48 1.389(8) . ?
C48 C49 1.385(7) . ?
C50 C51 1.373(5) . ?
C50 C55 1.387(6) . ?
C51 C52 1.395(6) . ?
C52 C53 1.354(7) . ?
C53 C54 1.384(7) . ?
C54 C55 1.375(6) . ?
F1 P100 1.502(4) . ?
F2 P100 1.549(4) . ?
F3 P100 1.449(4) . ?
F4 P100 1.539(5) . ?
F5 P100 1.572(4) . ?
P100 F6 1.554(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
C101 Cu1 N100 8.3(10) . . ?
C101 Cu1 P1 123.3(4) . . ?
N100 Cu1 P1 118.4(9) . . ?
C101 Cu1 P3 102.2(4) . . ?
N100 Cu1 P3 107.1(8) . . ?
P1 Cu1 P3 134.42(4) . . ?
C101 Cu1 Cu2 63.5(5) . . ?
N100 Cu1 Cu2 69.8(8) . . ?
P1 Cu1 Cu2 97.66(3) . . ?
P3 Cu1 Cu2 100.29(3) . . ?
C100 Cu2 N101 7.6(13) . . ?
C100 Cu2 P4 114.6(12) . . ?
N101 Cu2 P4 118.9(4) . . ?
C100 Cu2 P2 112.0(12) . . ?
N101 Cu2 P2 111.3(4) . . ?
P4 Cu2 P2 124.34(4) . . ?
C100 Cu2 Cu1 135.7(11) . . ?
N101 Cu2 Cu1 128.5(4) . . ?
P4 Cu2 Cu1 81.41(3) . . ?
P2 Cu2 Cu1 85.99(3) . . ?
C7 P1 C13 106.39(19) . . ?
C7 P1 C1 102.97(19) . . ?
C13 P1 C1 102.80(18) . . ?
C7 P1 Cu1 114.25(13) . . ?
C13 P1 Cu1 109.98(13) . . ?
C1 P1 Cu1 119.18(13) . . ?
C14 P2 C20 103.45(17) . . ?
C14 P2 C13 103.87(19) . . ?
C20 P2 C13 104.39(17) . . ?
C14 P2 Cu2 119.80(14) . . ?
C20 P2 Cu2 108.58(13) . . ?
C13 P2 Cu2 115.15(13) . . ?
C31 P3 C37 102.72(18) . . ?
C31 P3 C43 104.93(17) . . ?
C37 P3 C43 103.56(18) . . ?
C31 P3 Cu1 123.66(14) . . ?
C37 P3 Cu1 113.47(13) . . ?
C43 P3 Cu1 106.57(13) . . ?
C44 P4 C43 107.58(18) . . ?
C44 P4 C50 102.10(17) . . ?
C43 P4 C50 101.93(18) . . ?
C44 P4 Cu2 115.28(13) . . ?
C43 P4 Cu2 115.23(13) . . ?
C50 P4 Cu2 113.13(13) . . ?
N100 C100 Cu2 161(3) 3_656 . ?
C100 N100 Cu1 167(3) 3_656 . ?
C101 N101 Cu2 167.7(12) 3_656 . ?
N101 C101 Cu1 179.3(13) 3_656 . ?
C2 C1 C6 119.0(4) . . ?
C2 C1 P1 119.4(3) . . ?
C6 C1 P1 121.1(3) . . ?
C1 C2 C3 120.1(5) . . ?
C4 C3 C2 119.1(5) . . ?
C5 C4 C3 121.6(5) . . ?
C4 C5 C6 119.2(5) . . ?
C1 C6 C5 121.0(5) . . ?
C12 C7 C8 118.8(4) . . ?
C12 C7 P1 122.8(3) . . ?
C8 C7 P1 118.5(3) . . ?
C9 C8 C7 120.9(5) . . ?
C10 C9 C8 119.8(5) . . ?
C11 C10 C9 120.1(5) . . ?
C10 C11 C12 120.6(5) . . ?
C7 C12 C11 119.8(5) . . ?
P1 C13 P2 111.9(2) . . ?
C19 C14 C15 118.1(4) . . ?
C19 C14 P2 122.2(4) . . ?
C15 C14 P2 119.8(3) . . ?
C14 C15 C16 121.8(5) . . ?
C17 C16 C15 118.8(5) . . ?
C16 C17 C18 118.9(5) . . ?
C17 C18 C19 121.5(6) . . ?
C14 C19 C18 120.5(6) . . ?
C25 C20 C21 118.7(4) . . ?
C25 C20 P2 117.0(3) . . ?
C21 C20 P2 124.3(3) . . ?
C22 C21 C20 119.9(4) . . ?
C23 C22 C21 120.1(5) . . ?
C24 C23 C22 121.0(4) . . ?
C23 C24 C25 119.8(4) . . ?
C24 C25 C20 120.6(4) . . ?
C32 C31 C36 119.2(4) . . ?
C32 C31 P3 123.1(3) . . ?
C36 C31 P3 117.7(3) . . ?
C33 C32 C31 120.3(4) . . ?
C34 C33 C32 120.3(5) . . ?
C33 C34 C35 120.8(5) . . ?
C34 C35 C36 119.1(5) . . ?
C31 C36 C35 120.3(4) . . ?
C38 C37 C42 118.3(4) . . ?
C38 C37 P3 123.6(3) . . ?
C42 C37 P3 118.1(3) . . ?
C37 C38 C39 120.1(5) . . ?
C40 C39 C38 120.3(5) . . ?
C41 C40 C39 120.2(5) . . ?
C40 C41 C42 120.8(5) . . ?
C41 C42 C37 120.2(4) . . ?
P4 C43 P3 113.4(2) . . ?
C45 C44 C49 118.0(4) . . ?
C45 C44 P4 117.8(3) . . ?
C49 C44 P4 124.2(3) . . ?
C46 C45 C44 122.3(4) . . ?
C47 C46 C45 119.2(5) . . ?
C46 C47 C48 120.8(5) . . ?
C49 C48 C47 119.7(5) . . ?
C48 C49 C44 120.0(5) . . ?
C51 C50 C55 119.1(4) . . ?
C51 C50 P4 118.9(3) . . ?
C55 C50 P4 122.1(3) . . ?
C50 C51 C52 120.5(4) . . ?
C53 C52 C51 119.8(5) . . ?
C52 C53 C54 120.5(4) . . ?
C55 C54 C53 119.8(5) . . ?
C54 C55 C50 120.3(5) . . ?
F3 P100 F1 102.7(4) . . ?
F3 P100 F4 87.9(4) . . ?
F1 P100 F4 169.1(4) . . ?
F3 P100 F2 90.4(4) . . ?
F1 P100 F2 91.4(3) . . ?
F4 P100 F2 86.2(3) . . ?
F3 P100 F6 172.8(5) . . ?
F1 P100 F6 84.2(4) . . ?
F4 P100 F6 85.2(4) . . ?
F2 P100 F6 91.3(4) . . ?
F3 P100 F5 92.7(4) . . ?
F1 P100 F5 89.6(3) . . ?
F4 P100 F5 92.2(3) . . ?
F2 P100 F5 176.5(4) . . ?
F6 P100 F5 85.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.43
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.122
