# 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_131221e
_database_code_depnum_ccdc_archive 'CCDC 1060306'
_audit_update_record             
;
2015-04-19 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H28 Cl8 F40 N8 O2'
_chemical_formula_weight         2320.82

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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   17.2568(16)
_cell_length_b                   14.4839(11)
_cell_length_c                   18.3034(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.4540(10)
_cell_angle_gamma                90.00
_cell_volume                     4545.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3199
_cell_measurement_theta_min      2.645
_cell_measurement_theta_max      20.999

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2296
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8671
_exptl_absorpt_correction_T_max  0.8929
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22260
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_sigmaI/netI    0.1093
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         25.02
_reflns_number_total             8003
_reflns_number_gt                3528
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0897P)²+7.6989P] 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         8003
_refine_ls_number_parameters     676
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1670
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.2426
_refine_ls_wR_factor_gt          0.1738
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
Cl1 Cl 0.14627(18) 0.54075(18) 0.14400(17) 0.1232(10) Uani 1 1 d . . .
Cl2 Cl 0.2988(2) 0.6192(3) 0.1549(3) 0.1876(18) Uani 1 1 d . . .
Cl3 Cl 0.7969(4) 0.3386(3) 0.0673(4) 0.253(3) Uani 1 1 d . . .
Cl4 Cl 0.9504(3) 0.4167(6) 0.0719(4) 0.286(3) Uani 1 1 d . . .
F1 F 0.4491(2) 0.1763(3) 0.2212(2) 0.0700(11) Uani 1 1 d . . .
F2 F 0.5232(3) 0.0144(3) 0.2148(3) 0.0925(14) Uani 1 1 d . . .
F3 F 0.6781(3) 0.0017(3) 0.2578(3) 0.0991(15) Uani 1 1 d . . .
F4 F 0.7584(2) 0.1522(3) 0.3086(3) 0.0843(13) Uani 1 1 d . . .
F5 F 0.6858(2) 0.3131(3) 0.3211(2) 0.0623(10) Uani 1 1 d . . .
F6 F 0.6324(2) 0.8051(3) 0.2025(2) 0.0689(11) Uani 1 1 d . . .
F7 F 0.6766(3) 0.8936(3) 0.0856(3) 0.0927(14) Uani 1 1 d . . .
F8 F 0.6218(3) 0.8393(3) -0.0523(2) 0.1017(16) Uani 1 1 d . . .
F9 F 0.5192(3) 0.6977(4) -0.0722(2) 0.1039(16) Uani 1 1 d . . .
F10 F 0.4751(3) 0.6080(3) 0.0439(2) 0.0830(13) Uani 1 1 d . . .
F11 F 0.2410(2) 0.7613(3) 0.3081(2) 0.0734(11) Uani 1 1 d . . .
F12 F 0.1332(2) 0.8792(3) 0.3432(3) 0.0921(14) Uani 1 1 d . . .
F13 F 0.1525(3) 0.9678(3) 0.4753(2) 0.0895(14) Uani 1 1 d . . .
F14 F 0.2857(3) 0.9446(3) 0.5661(2) 0.0858(13) Uani 1 1 d . . .
F15 F 0.3976(2) 0.8324(3) 0.5293(2) 0.0725(11) Uani 1 1 d . . .
F16 F 0.1388(2) 0.4750(3) 0.3485(2) 0.0714(11) Uani 1 1 d . . .
F17 F 0.0288(2) 0.4395(4) 0.4362(3) 0.0975(16) Uani 1 1 d . . .
F18 F 0.0689(3) 0.3797(4) 0.5753(3) 0.1067(17) Uani 1 1 d . . .
F19 F 0.2217(3) 0.3548(4) 0.6256(2) 0.0992(16) Uani 1 1 d . . .
F20 F 0.3319(2) 0.3858(3) 0.5389(2) 0.0700(11) Uani 1 1 d . . .
N1 N 0.4126(3) 0.4117(3) 0.3297(2) 0.0424(12) Uani 1 1 d . . .
H1 H 0.4150 0.4631 0.3065 0.051 Uiso 1 1 calc R . .
N2 N 0.5159(3) 0.5042(3) 0.2507(2) 0.0422(12) Uani 1 1 d . . .
N3 N 0.4611(3) 0.6715(3) 0.3025(2) 0.0469(13) Uani 1 1 d . . .
H3 H 0.4746 0.6193 0.3223 0.056 Uiso 1 1 calc R . .
N4 N 0.4645(3) 0.5924(3) 0.4366(2) 0.0429(12) Uani 1 1 d . . .
O1 O 0.2923(2) 0.5316(3) 0.3563(2) 0.0590(12) Uani 1 1 d . . .
C1 C 0.3588(3) 0.3917(4) 0.3765(3) 0.0448(15) Uani 1 1 d . . .
C2 C 0.3749(4) 0.3016(4) 0.4022(3) 0.0513(16) Uani 1 1 d . . .
H2 H 0.3471 0.2688 0.4343 0.062 Uiso 1 1 calc R . .
C3 C 0.4393(3) 0.2703(4) 0.3713(3) 0.0504(16) Uani 1 1 d . . .
H3A H 0.4634 0.2133 0.3798 0.061 Uiso 1 1 calc R . .
C4 C 0.4620(3) 0.3391(4) 0.3249(3) 0.0406(14) Uani 1 1 d . . .
C5 C 0.5236(3) 0.3402(4) 0.2790(3) 0.0391(14) Uani 1 1 d . . .
C6 C 0.5464(3) 0.4165(4) 0.2426(3) 0.0408(14) Uani 1 1 d . . .
C7 C 0.6011(3) 0.4189(4) 0.1873(3) 0.0472(15) Uani 1 1 d . . .
H7 H 0.6308 0.3701 0.1727 0.057 Uiso 1 1 calc R . .
C8 C 0.6000(4) 0.5058(4) 0.1618(3) 0.0522(16) Uani 1 1 d . . .
H8 H 0.6282 0.5286 0.1254 0.063 Uiso 1 1 calc R . .
C9 C 0.5460(3) 0.5580(4) 0.2020(3) 0.0452(15) Uani 1 1 d . . .
C10 C 0.5275(3) 0.6525(4) 0.1924(3) 0.0443(15) Uani 1 1 d . . .
C11 C 0.4836(3) 0.7024(4) 0.2376(3) 0.0448(15) Uani 1 1 d . . .
C12 C 0.4499(4) 0.7918(4) 0.2259(3) 0.0538(17) Uani 1 1 d . . .
H12 H 0.4566 0.8307 0.1866 0.065 Uiso 1 1 calc R . .
C13 C 0.4069(4) 0.8106(4) 0.2802(3) 0.0511(16) Uani 1 1 d . . .
H13 H 0.3774 0.8637 0.2841 0.061 Uiso 1 1 calc R . .
C14 C 0.4139(3) 0.7348(4) 0.3323(3) 0.0462(15) Uani 1 1 d . . .
C15 C 0.3836(3) 0.7235(4) 0.3977(3) 0.0459(15) Uani 1 1 d . . .
C16 C 0.4067(3) 0.6518(4) 0.4479(3) 0.0415(14) Uani 1 1 d . . .
C17 C 0.3755(4) 0.6302(4) 0.5167(3) 0.0472(15) Uani 1 1 d . . .
H17 H 0.3348 0.6602 0.5360 0.057 Uiso 1 1 calc R . .
C18 C 0.4165(3) 0.5591(4) 0.5464(3) 0.0449(15) Uani 1 1 d . . .
H18 H 0.4106 0.5306 0.5910 0.054 Uiso 1 1 calc R . .
C19 C 0.4722(3) 0.5346(4) 0.4959(3) 0.0431(14) Uani 1 1 d . . .
C20 C 0.5650(3) 0.2507(4) 0.2720(3) 0.0420(14) Uani 1 1 d . . .
C21 C 0.5257(4) 0.1726(4) 0.2449(3) 0.0511(16) Uani 1 1 d . . .
C22 C 0.5627(4) 0.0879(5) 0.2412(4) 0.0588(18) Uani 1 1 d . . .
C23 C 0.6408(4) 0.0824(5) 0.2625(4) 0.0577(18) Uani 1 1 d . . .
C24 C 0.6815(4) 0.1579(5) 0.2881(4) 0.0545(17) Uani 1 1 d . . .
C25 C 0.6439(4) 0.2411(4) 0.2934(3) 0.0466(15) Uani 1 1 d . . .
C26 C 0.5533(4) 0.7022(4) 0.1276(3) 0.0467(15) Uani 1 1 d . . .
C27 C 0.6039(4) 0.7752(4) 0.1351(4) 0.0504(16) Uani 1 1 d . . .
C28 C 0.6275(4) 0.8214(5) 0.0750(4) 0.0604(18) Uani 1 1 d . . .
C29 C 0.5996(4) 0.7940(5) 0.0053(4) 0.065(2) Uani 1 1 d . . .
C30 C 0.5479(5) 0.7219(5) -0.0038(4) 0.068(2) Uani 1 1 d . . .
C31 C 0.5256(4) 0.6776(5) 0.0566(4) 0.0584(18) Uani 1 1 d . . .
C32 C 0.3236(4) 0.7908(4) 0.4174(3) 0.0450(15) Uani 1 1 d . . .
C33 C 0.2547(4) 0.8062(4) 0.3723(3) 0.0488(16) Uani 1 1 d . . .
C34 C 0.1984(4) 0.8661(5) 0.3900(4) 0.0578(18) Uani 1 1 d . . .
C35 C 0.2082(4) 0.9118(5) 0.4560(4) 0.0615(19) Uani 1 1 d . . .
C36 C 0.2754(4) 0.8997(4) 0.5025(3) 0.0557(17) Uani 1 1 d . . .
C37 C 0.3320(4) 0.8412(4) 0.4827(3) 0.0506(16) Uani 1 1 d . . .
C38 C 0.2986(3) 0.4569(5) 0.3883(3) 0.0470(15) Uani 1 1 d . . .
C39 C 0.2397(4) 0.4314(4) 0.4397(3) 0.0475(15) Uani 1 1 d . . .
C40 C 0.1615(4) 0.4449(5) 0.4168(4) 0.0569(17) Uani 1 1 d . . .
C41 C 0.1039(4) 0.4271(5) 0.4614(4) 0.0629(19) Uani 1 1 d . . .
C42 C 0.1252(5) 0.3964(6) 0.5316(4) 0.069(2) Uani 1 1 d . . .
C43 C 0.2017(5) 0.3836(5) 0.5566(4) 0.0650(19) Uani 1 1 d . . .
C44 C 0.2577(4) 0.3996(5) 0.5108(4) 0.0556(17) Uani 1 1 d . . .
C45 C 0.2153(6) 0.6018(8) 0.1957(5) 0.113(3) Uani 1 1 d . . .
H45A H 0.2287 0.5697 0.2419 0.136 Uiso 1 1 calc R . .
H45B H 0.1938 0.6614 0.2069 0.136 Uiso 1 1 calc R . .
C46 C 0.8952(9) 0.3309(10) 0.1051(9) 0.187(7) Uani 1 1 d . . .
H46A H 0.8983 0.3357 0.1582 0.224 Uiso 1 1 calc R . .
H46B H 0.9160 0.2712 0.0932 0.224 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
Cl1 C45 1.687(10) . ?
Cl2 C45 1.714(10) . ?
Cl3 C46 1.762(13) . ?
Cl4 C46 1.718(16) . ?
F1 C21 1.345(7) . ?
F2 C22 1.326(7) . ?
F3 C23 1.342(7) . ?
F4 C24 1.340(7) . ?
F5 C25 1.336(7) . ?
F6 C27 1.348(7) . ?
F7 C28 1.347(7) . ?
F8 C29 1.335(7) . ?
F9 C30 1.341(8) . ?
F10 C31 1.335(7) . ?
F11 C33 1.341(7) . ?
F12 C34 1.348(7) . ?
F13 C35 1.335(7) . ?
F14 C36 1.327(7) . ?
F15 C37 1.344(7) . ?
F16 C40 1.339(7) . ?
F17 C41 1.338(8) . ?
F18 C42 1.347(7) . ?
F19 C43 1.338(8) . ?
F20 C44 1.340(7) . ?
N1 C1 1.362(7) . ?
N1 C4 1.363(7) . ?
N1 H1 0.8600 . ?
N2 C9 1.332(7) . ?
N2 C6 1.390(7) . ?
N3 C11 1.365(7) . ?
N3 C14 1.379(7) . ?
N3 H3 0.8600 . ?
N4 C16 1.352(7) . ?
N4 C19 1.366(7) . ?
O1 C38 1.230(7) . ?
C1 C2 1.404(8) . ?
C1 C38 1.439(8) . ?
C2 C3 1.380(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.427(8) . ?
C5 C6 1.372(8) . ?
C5 C20 1.492(8) . ?
C6 C7 1.459(8) . ?
C7 C8 1.342(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.461(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.412(8) . ?
C10 C11 1.386(8) . ?
C10 C26 1.496(8) . ?
C11 C12 1.427(8) . ?
C12 C13 1.334(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.450(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.368(8) . ?
C15 C16 1.413(8) . ?
C15 C32 1.495(8) . ?
C16 C17 1.458(8) . ?
C17 C18 1.331(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.450(8) . ?
C18 H18 0.9300 . ?
C19 C19 1.384(11) 3_666 ?
C20 C25 1.381(8) . ?
C20 C21 1.382(8) . ?
C21 C22 1.388(9) . ?
C22 C23 1.362(9) . ?
C23 C24 1.355(9) . ?
C24 C25 1.377(9) . ?
C26 C27 1.370(8) . ?
C26 C31 1.381(9) . ?
C27 C28 1.387(9) . ?
C28 C29 1.371(10) . ?
C29 C30 1.371(10) . ?
C30 C31 1.370(9) . ?
C32 C33 1.388(8) . ?
C32 C37 1.394(8) . ?
C33 C34 1.369(9) . ?
C34 C35 1.372(9) . ?
C35 C36 1.371(9) . ?
C36 C37 1.373(9) . ?
C38 C39 1.505(8) . ?
C39 C40 1.381(9) . ?
C39 C44 1.383(9) . ?
C40 C41 1.381(9) . ?
C41 C42 1.370(10) . ?
C42 C43 1.361(10) . ?
C43 C44 1.368(9) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?

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
C1 N1 C4 110.6(5) . . ?
C1 N1 H1 124.7 . . ?
C4 N1 H1 124.7 . . ?
C9 N2 C6 106.3(4) . . ?
C11 N3 C14 111.4(5) . . ?
C11 N3 H3 124.3 . . ?
C14 N3 H3 124.3 . . ?
C16 N4 C19 106.0(4) . . ?
N1 C1 C2 106.6(5) . . ?
N1 C1 C38 120.6(5) . . ?
C2 C1 C38 132.7(5) . . ?
C3 C2 C1 107.8(5) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
C2 C3 C4 108.1(6) . . ?
C2 C3 H3A 126.0 . . ?
C4 C3 H3A 126.0 . . ?
N1 C4 C3 106.9(5) . . ?
N1 C4 C5 122.9(5) . . ?
C3 C4 C5 130.2(6) . . ?
C6 C5 C4 124.6(5) . . ?
C6 C5 C20 119.4(5) . . ?
C4 C5 C20 115.9(5) . . ?
C5 C6 N2 123.5(5) . . ?
C5 C6 C7 126.8(5) . . ?
N2 C6 C7 109.6(5) . . ?
C8 C7 C6 106.1(5) . . ?
C8 C7 H7 126.9 . . ?
C6 C7 H7 126.9 . . ?
C7 C8 C9 107.2(5) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C10 123.4(5) . . ?
N2 C9 C8 110.7(5) . . ?
C10 C9 C8 125.9(5) . . ?
C11 C10 C9 124.2(5) . . ?
C11 C10 C26 117.0(5) . . ?
C9 C10 C26 118.8(5) . . ?
N3 C11 C10 125.2(5) . . ?
N3 C11 C12 106.1(5) . . ?
C10 C11 C12 128.6(5) . . ?
C13 C12 C11 108.9(6) . . ?
C13 C12 H12 125.5 . . ?
C11 C12 H12 125.5 . . ?
C12 C13 C14 108.9(6) . . ?
C12 C13 H13 125.5 . . ?
C14 C13 H13 125.5 . . ?
C15 C14 N3 124.5(5) . . ?
C15 C14 C13 130.8(6) . . ?
N3 C14 C13 104.6(5) . . ?
C14 C15 C16 123.3(6) . . ?
C14 C15 C32 118.4(5) . . ?
C16 C15 C32 118.3(5) . . ?
N4 C16 C15 121.8(5) . . ?
N4 C16 C17 110.2(5) . . ?
C15 C16 C17 127.9(6) . . ?
C18 C17 C16 106.8(5) . . ?
C18 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C17 C18 C19 106.8(5) . . ?
C17 C18 H18 126.6 . . ?
C19 C18 H18 126.6 . . ?
N4 C19 C19 122.2(6) . 3_666 ?
N4 C19 C18 110.2(5) . . ?
C19 C19 C18 127.6(7) 3_666 . ?
C25 C20 C21 116.5(6) . . ?
C25 C20 C5 122.0(5) . . ?
C21 C20 C5 121.5(5) . . ?
F1 C21 C20 120.4(6) . . ?
F1 C21 C22 117.4(6) . . ?
C20 C21 C22 122.1(6) . . ?
F2 C22 C23 120.6(6) . . ?
F2 C22 C21 120.4(7) . . ?
C23 C22 C21 118.9(6) . . ?
F3 C23 C24 119.4(7) . . ?
F3 C23 C22 119.9(7) . . ?
C24 C23 C22 120.6(6) . . ?
F4 C24 C23 120.4(6) . . ?
F4 C24 C25 119.6(6) . . ?
C23 C24 C25 120.0(6) . . ?
F5 C25 C24 118.1(6) . . ?
F5 C25 C20 120.2(5) . . ?
C24 C25 C20 121.7(6) . . ?
C27 C26 C31 116.3(6) . . ?
C27 C26 C10 122.4(6) . . ?
C31 C26 C10 121.4(6) . . ?
F6 C27 C26 120.1(5) . . ?
F6 C27 C28 117.6(6) . . ?
C26 C27 C28 122.3(6) . . ?
F7 C28 C29 120.6(6) . . ?
F7 C28 C27 119.7(7) . . ?
C29 C28 C27 119.7(6) . . ?
F8 C29 C28 119.4(7) . . ?
F8 C29 C30 121.3(7) . . ?
C28 C29 C30 119.3(6) . . ?
F9 C30 C31 121.5(7) . . ?
F9 C30 C29 118.6(6) . . ?
C31 C30 C29 119.8(7) . . ?
F10 C31 C30 116.8(6) . . ?
F10 C31 C26 120.5(6) . . ?
C30 C31 C26 122.7(7) . . ?
C33 C32 C37 115.2(5) . . ?
C33 C32 C15 122.1(5) . . ?
C37 C32 C15 122.7(5) . . ?
F11 C33 C34 117.1(6) . . ?
F11 C33 C32 119.9(5) . . ?
C34 C33 C32 123.0(6) . . ?
F12 C34 C33 120.1(6) . . ?
F12 C34 C35 120.3(6) . . ?
C33 C34 C35 119.6(6) . . ?
F13 C35 C36 119.9(7) . . ?
F13 C35 C34 120.3(7) . . ?
C36 C35 C34 119.8(6) . . ?
F14 C36 C35 120.1(6) . . ?
F14 C36 C37 120.3(6) . . ?
C35 C36 C37 119.5(6) . . ?
F15 C37 C36 117.7(6) . . ?
F15 C37 C32 119.6(5) . . ?
C36 C37 C32 122.8(6) . . ?
O1 C38 C1 122.1(5) . . ?
O1 C38 C39 119.0(6) . . ?
C1 C38 C39 118.9(6) . . ?
C40 C39 C44 116.2(6) . . ?
C40 C39 C38 118.7(6) . . ?
C44 C39 C38 125.0(6) . . ?
F16 C40 C41 117.3(6) . . ?
F16 C40 C39 120.2(5) . . ?
C41 C40 C39 122.5(7) . . ?
F17 C41 C42 121.0(6) . . ?
F17 C41 C40 120.3(7) . . ?
C42 C41 C40 118.7(7) . . ?
F18 C42 C43 120.8(7) . . ?
F18 C42 C41 118.6(7) . . ?
C43 C42 C41 120.5(6) . . ?
F19 C43 C42 119.8(6) . . ?
F19 C43 C44 120.4(7) . . ?
C42 C43 C44 119.7(7) . . ?
F20 C44 C43 116.7(6) . . ?
F20 C44 C39 120.9(5) . . ?
C43 C44 C39 122.3(7) . . ?
Cl1 C45 Cl2 114.0(6) . . ?
Cl1 C45 H45A 108.7 . . ?
Cl2 C45 H45A 108.7 . . ?
Cl1 C45 H45B 108.7 . . ?
Cl2 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
Cl4 C46 Cl3 111.3(8) . . ?
Cl4 C46 H46A 109.4 . . ?
Cl3 C46 H46A 109.4 . . ?
Cl4 C46 H46B 109.4 . . ?
Cl3 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C2 -0.3(7) . . . . ?
C4 N1 C1 C38 -177.8(5) . . . . ?
N1 C1 C2 C3 1.2(7) . . . . ?
C38 C1 C2 C3 178.3(6) . . . . ?
C1 C2 C3 C4 -1.7(7) . . . . ?
C1 N1 C4 C3 -0.7(6) . . . . ?
C1 N1 C4 C5 179.0(5) . . . . ?
C2 C3 C4 N1 1.5(7) . . . . ?
C2 C3 C4 C5 -178.2(6) . . . . ?
N1 C4 C5 C6 8.9(9) . . . . ?
C3 C4 C5 C6 -171.5(6) . . . . ?
N1 C4 C5 C20 -171.6(5) . . . . ?
C3 C4 C5 C20 8.0(9) . . . . ?
C4 C5 C6 N2 5.1(9) . . . . ?
C20 C5 C6 N2 -174.3(5) . . . . ?
C4 C5 C6 C7 -170.9(6) . . . . ?
C20 C5 C6 C7 9.6(9) . . . . ?
C9 N2 C6 C5 -174.1(5) . . . . ?
C9 N2 C6 C7 2.5(6) . . . . ?
C5 C6 C7 C8 174.2(6) . . . . ?
N2 C6 C7 C8 -2.3(7) . . . . ?
C6 C7 C8 C9 1.1(7) . . . . ?
C6 N2 C9 C10 178.7(6) . . . . ?
C6 N2 C9 C8 -1.8(7) . . . . ?
C7 C8 C9 N2 0.4(7) . . . . ?
C7 C8 C9 C10 179.9(6) . . . . ?
N2 C9 C10 C11 7.8(10) . . . . ?
C8 C9 C10 C11 -171.7(6) . . . . ?
N2 C9 C10 C26 -169.2(5) . . . . ?
C8 C9 C10 C26 11.3(9) . . . . ?
C14 N3 C11 C10 -176.2(6) . . . . ?
C14 N3 C11 C12 1.1(7) . . . . ?
C9 C10 C11 N3 9.2(10) . . . . ?
C26 C10 C11 N3 -173.7(6) . . . . ?
C9 C10 C11 C12 -167.5(6) . . . . ?
C26 C10 C11 C12 9.6(10) . . . . ?
N3 C11 C12 C13 -2.3(7) . . . . ?
C10 C11 C12 C13 174.9(6) . . . . ?
C11 C12 C13 C14 2.6(8) . . . . ?
C11 N3 C14 C15 -178.8(6) . . . . ?
C11 N3 C14 C13 0.4(7) . . . . ?
C12 C13 C14 C15 177.3(7) . . . . ?
C12 C13 C14 N3 -1.9(7) . . . . ?
N3 C14 C15 C16 10.0(10) . . . . ?
C13 C14 C15 C16 -169.1(6) . . . . ?
N3 C14 C15 C32 -170.6(5) . . . . ?
C13 C14 C15 C32 10.4(10) . . . . ?
C19 N4 C16 C15 178.6(5) . . . . ?
C19 N4 C16 C17 -0.8(6) . . . . ?
C14 C15 C16 N4 4.4(9) . . . . ?
C32 C15 C16 N4 -175.1(5) . . . . ?
C14 C15 C16 C17 -176.3(6) . . . . ?
C32 C15 C16 C17 4.3(9) . . . . ?
N4 C16 C17 C18 1.3(7) . . . . ?
C15 C16 C17 C18 -178.1(6) . . . . ?
C16 C17 C18 C19 -1.2(7) . . . . ?
C16 N4 C19 C19 -178.4(7) . . . 3_666 ?
C16 N4 C19 C18 0.1(6) . . . . ?
C17 C18 C19 N4 0.8(7) . . . . ?
C17 C18 C19 C19 179.2(8) . . . 3_666 ?
C6 C5 C20 C25 60.0(8) . . . . ?
C4 C5 C20 C25 -119.5(6) . . . . ?
C6 C5 C20 C21 -121.2(6) . . . . ?
C4 C5 C20 C21 59.3(7) . . . . ?
C25 C20 C21 F1 -178.5(5) . . . . ?
C5 C20 C21 F1 2.7(9) . . . . ?
C25 C20 C21 C22 1.9(9) . . . . ?
C5 C20 C21 C22 -176.9(6) . . . . ?
F1 C21 C22 F2 0.5(9) . . . . ?
C20 C21 C22 F2 -179.9(6) . . . . ?
F1 C21 C22 C23 177.9(6) . . . . ?
C20 C21 C22 C23 -2.5(10) . . . . ?
F2 C22 C23 F3 -1.0(10) . . . . ?
C21 C22 C23 F3 -178.4(6) . . . . ?
F2 C22 C23 C24 178.6(6) . . . . ?
C21 C22 C23 C24 1.1(10) . . . . ?
F3 C23 C24 F4 -0.1(10) . . . . ?
C22 C23 C24 F4 -179.6(6) . . . . ?
F3 C23 C24 C25 -179.8(6) . . . . ?
C22 C23 C24 C25 0.6(10) . . . . ?
F4 C24 C25 F5 -1.8(9) . . . . ?
C23 C24 C25 F5 177.9(6) . . . . ?
F4 C24 C25 C20 179.1(5) . . . . ?
C23 C24 C25 C20 -1.2(10) . . . . ?
C21 C20 C25 F5 -179.2(5) . . . . ?
C5 C20 C25 F5 -0.3(8) . . . . ?
C21 C20 C25 C24 -0.1(9) . . . . ?
C5 C20 C25 C24 178.8(5) . . . . ?
C11 C10 C26 C27 64.9(8) . . . . ?
C9 C10 C26 C27 -117.9(7) . . . . ?
C11 C10 C26 C31 -113.7(7) . . . . ?
C9 C10 C26 C31 63.5(8) . . . . ?
C31 C26 C27 F6 178.5(6) . . . . ?
C10 C26 C27 F6 -0.2(9) . . . . ?
C31 C26 C27 C28 -1.1(9) . . . . ?
C10 C26 C27 C28 -179.8(6) . . . . ?
F6 C27 C28 F7 -0.6(9) . . . . ?
C26 C27 C28 F7 179.1(6) . . . . ?
F6 C27 C28 C29 -179.4(6) . . . . ?
C26 C27 C28 C29 0.3(10) . . . . ?
F7 C28 C29 F8 0.5(10) . . . . ?
C27 C28 C29 F8 179.3(6) . . . . ?
F7 C28 C29 C30 -178.1(6) . . . . ?
C27 C28 C29 C30 0.7(11) . . . . ?
F8 C29 C30 F9 -0.5(11) . . . . ?
C28 C29 C30 F9 178.1(7) . . . . ?
F8 C29 C30 C31 -179.2(6) . . . . ?
C28 C29 C30 C31 -0.7(11) . . . . ?
F9 C30 C31 F10 1.2(10) . . . . ?
C29 C30 C31 F10 180.0(6) . . . . ?
F9 C30 C31 C26 -179.0(7) . . . . ?
C29 C30 C31 C26 -0.2(11) . . . . ?
C27 C26 C31 F10 -179.1(6) . . . . ?
C10 C26 C31 F10 -0.4(10) . . . . ?
C27 C26 C31 C30 1.1(10) . . . . ?
C10 C26 C31 C30 179.8(6) . . . . ?
C14 C15 C32 C33 56.9(8) . . . . ?
C16 C15 C32 C33 -123.6(6) . . . . ?
C14 C15 C32 C37 -124.3(7) . . . . ?
C16 C15 C32 C37 55.2(8) . . . . ?
C37 C32 C33 F11 179.8(5) . . . . ?
C15 C32 C33 F11 -1.3(9) . . . . ?
C37 C32 C33 C34 -0.2(9) . . . . ?
C15 C32 C33 C34 178.7(6) . . . . ?
F11 C33 C34 F12 -1.1(9) . . . . ?
C32 C33 C34 F12 178.9(6) . . . . ?
F11 C33 C34 C35 178.0(6) . . . . ?
C32 C33 C34 C35 -2.0(10) . . . . ?
F12 C34 C35 F13 1.7(10) . . . . ?
C33 C34 C35 F13 -177.5(6) . . . . ?
F12 C34 C35 C36 -178.5(6) . . . . ?
C33 C34 C35 C36 2.3(10) . . . . ?
F13 C35 C36 F14 -1.1(10) . . . . ?
C34 C35 C36 F14 179.1(6) . . . . ?
F13 C35 C36 C37 179.2(6) . . . . ?
C34 C35 C36 C37 -0.5(10) . . . . ?
F14 C36 C37 F15 -0.8(9) . . . . ?
C35 C36 C37 F15 178.9(6) . . . . ?
F14 C36 C37 C32 178.6(6) . . . . ?
C35 C36 C37 C32 -1.7(10) . . . . ?
C33 C32 C37 F15 -178.6(5) . . . . ?
C15 C32 C37 F15 2.6(9) . . . . ?
C33 C32 C37 C36 2.1(9) . . . . ?
C15 C32 C37 C36 -176.8(6) . . . . ?
N1 C1 C38 O1 1.4(9) . . . . ?
C2 C1 C38 O1 -175.4(6) . . . . ?
N1 C1 C38 C39 179.2(5) . . . . ?
C2 C1 C38 C39 2.5(10) . . . . ?
O1 C38 C39 C40 46.1(9) . . . . ?
C1 C38 C39 C40 -131.9(6) . . . . ?
O1 C38 C39 C44 -130.2(7) . . . . ?
C1 C38 C39 C44 51.8(9) . . . . ?
C44 C39 C40 F16 -179.5(6) . . . . ?
C38 C39 C40 F16 3.9(9) . . . . ?
C44 C39 C40 C41 -0.6(10) . . . . ?
C38 C39 C40 C41 -177.2(6) . . . . ?
F16 C40 C41 F17 0.4(10) . . . . ?
C39 C40 C41 F17 -178.6(6) . . . . ?
F16 C40 C41 C42 -179.9(6) . . . . ?
C39 C40 C41 C42 1.1(11) . . . . ?
F17 C41 C42 F18 -0.6(11) . . . . ?
C40 C41 C42 F18 179.6(7) . . . . ?
F17 C41 C42 C43 179.6(7) . . . . ?
C40 C41 C42 C43 -0.1(11) . . . . ?
F18 C42 C43 F19 -0.6(11) . . . . ?
C41 C42 C43 F19 179.1(7) . . . . ?
F18 C42 C43 C44 178.9(7) . . . . ?
C41 C42 C43 C44 -1.4(12) . . . . ?
F19 C43 C44 F20 -0.6(10) . . . . ?
C42 C43 C44 F20 179.9(6) . . . . ?
F19 C43 C44 C39 -178.5(6) . . . . ?
C42 C43 C44 C39 2.0(11) . . . . ?
C40 C39 C44 F20 -178.8(6) . . . . ?
C38 C39 C44 F20 -2.4(10) . . . . ?
C40 C39 C44 C43 -1.0(10) . . . . ?
C38 C39 C44 C43 175.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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_140731d
_database_code_depnum_ccdc_archive 'CCDC 1060309'
_audit_update_record             
;
2015-10-17 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H24 Cu2 F30 N6 O4 S2'
_chemical_formula_weight         1774.15

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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   P2(1)/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                   11.1752(5)
_cell_length_b                   16.3892(8)
_cell_length_c                   37.510(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3750(10)
_cell_angle_gamma                90.00
_cell_volume                     6858.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4066
_cell_measurement_theta_min      2.218
_cell_measurement_theta_max      26.142

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3512
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7796
_exptl_absorpt_correction_T_max  0.9153
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34383
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_sigmaI/netI    0.1213
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         25.02
_reflns_number_total             12101
_reflns_number_gt                5356
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0596P)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         12101
_refine_ls_number_parameters     1065
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1697
_refine_ls_wR_factor_gt          0.1510
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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 0.46696(7) 0.35505(4) 0.588520(18) 0.0527(2) Uani 1 1 d . . .
Cu2 Cu 0.17928(7) 0.32455(4) 0.581007(18) 0.0526(2) Uani 1 1 d . . .
F1 F 0.2928(4) 0.0555(2) 0.56666(11) 0.0776(11) Uani 1 1 d . . .
F2 F 0.2383(4) -0.0524(2) 0.51488(11) 0.1001(14) Uani 1 1 d . . .
F3 F 0.3235(4) -0.0327(3) 0.44906(12) 0.1104(16) Uani 1 1 d . . .
F4 F 0.4619(4) 0.0957(3) 0.43561(11) 0.1045(15) Uani 1 1 d . . .
F5 F 0.5140(4) 0.2079(2) 0.48605(9) 0.0897(13) Uani 1 1 d . . .
F6 F 0.8170(5) 0.2720(4) 0.68440(15) 0.149(2) Uani 1 1 d . . .
F7 F 0.9223(7) 0.2210(5) 0.74634(18) 0.206(4) Uani 1 1 d . . .
F8 F 0.7848(7) 0.1847(4) 0.80187(14) 0.183(3) Uani 1 1 d . . .
F9 F 0.5477(7) 0.1999(4) 0.79473(14) 0.187(3) Uani 1 1 d . . .
F10 F 0.4395(6) 0.2485(4) 0.73159(13) 0.139(2) Uani 1 1 d . . .
F11 F 0.7804(4) 0.5864(3) 0.60830(10) 0.0793(11) Uani 1 1 d . . .
F12 F 0.8650(4) 0.7373(3) 0.62073(12) 0.1031(15) Uani 1 1 d . . .
F13 F 0.7118(4) 0.8629(3) 0.63296(13) 0.1148(16) Uani 1 1 d . . .
F14 F 0.4729(5) 0.8335(3) 0.63347(12) 0.1036(15) Uani 1 1 d . . .
F15 F 0.3880(4) 0.6826(2) 0.62023(11) 0.0925(13) Uani 1 1 d . . .
F16 F -0.1801(4) 0.2699(3) 0.49182(11) 0.1060(15) Uani 1 1 d . . .
F17 F -0.3091(4) 0.2084(4) 0.43493(12) 0.1275(19) Uani 1 1 d . . .
F18 F -0.1999(4) 0.1220(3) 0.38516(11) 0.1095(16) Uani 1 1 d . . .
F19 F 0.0390(4) 0.0965(2) 0.39214(11) 0.0943(14) Uani 1 1 d . . .
F20 F 0.1690(4) 0.1565(3) 0.44879(10) 0.0915(13) Uani 1 1 d . . .
F21 F 0.2680(6) 0.0491(3) 0.66534(15) 0.133(2) Uani 1 1 d . . .
F22 F 0.2047(7) -0.0731(4) 0.70759(18) 0.183(3) Uani 1 1 d . . .
F23 F -0.0297(7) -0.0986(3) 0.71865(14) 0.174(3) Uani 1 1 d . . .
F24 F -0.1997(7) -0.0063(4) 0.68263(17) 0.172(3) Uani 1 1 d . . .
F25 F -0.1351(5) 0.1150(3) 0.64079(16) 0.1298(19) Uani 1 1 d . . .
F26 F 0.3572(4) 0.4597(3) 0.70342(10) 0.0832(12) Uani 1 1 d . . .
F27 F 0.3818(5) 0.6023(3) 0.73660(12) 0.1120(16) Uani 1 1 d . . .
F28 F 0.2625(5) 0.7364(3) 0.70999(13) 0.1237(18) Uani 1 1 d . . .
F29 F 0.1191(4) 0.7240(3) 0.64886(12) 0.1069(15) Uani 1 1 d . . .
F30 F 0.0922(4) 0.5823(2) 0.61560(11) 0.0912(13) Uani 1 1 d . . .
N1 N 0.4856(5) 0.2532(3) 0.61230(13) 0.0537(13) Uani 1 1 d . . .
N2 N 0.5264(5) 0.4094(3) 0.63262(13) 0.0572(14) Uani 1 1 d . . .
N3 N 0.4137(4) 0.4559(3) 0.56575(12) 0.0512(13) Uani 1 1 d . . .
N4 N 0.2009(5) 0.3523(3) 0.53197(12) 0.0530(13) Uani 1 1 d . . .
N5 N 0.1085(4) 0.2184(3) 0.56939(13) 0.0521(13) Uani 1 1 d . . .
N6 N 0.1786(5) 0.2968(3) 0.63003(12) 0.0547(14) Uani 1 1 d . . .
O1 O 0.4266(4) 0.2760(3) 0.54587(10) 0.0586(11) Uani 1 1 d . . .
O2 O 0.2023(4) 0.4390(2) 0.60365(11) 0.0591(12) Uani 1 1 d . . .
O3 O 0.6778(5) 0.3847(3) 0.56419(13) 0.0946(17) Uani 1 1 d . . .
O4 O 0.658(2) 1.0462(11) 0.7424(4) 0.231(10) Uani 0.672(14) 1 d P A 1
O4' O 0.484(5) 1.080(3) 0.7389(10) 0.27(2) Uani 0.328(14) 1 d P A 2
S1 S 0.8036(5) 0.3493(2) 0.57003(15) 0.095(2) Uani 0.639(11) 1 d P B 1
S2 S 0.6106(9) 0.9685(6) 0.7486(3) 0.197(4) Uani 0.672(14) 1 d P A 1
S1' S 0.7523(8) 0.3537(4) 0.5931(3) 0.095(4) Uani 0.361(11) 1 d P B 2
S2' S 0.4651(18) 0.9952(13) 0.7482(6) 0.197(9) Uani 0.328(14) 1 d P A 2
C1 C 0.4314(6) 0.2012(4) 0.55628(17) 0.0547(17) Uani 1 1 d . . .
C2 C 0.4642(6) 0.1834(4) 0.59190(17) 0.0567(17) Uani 1 1 d . . .
C3 C 0.4939(6) 0.1148(4) 0.61406(19) 0.068(2) Uani 1 1 d . . .
H3 H 0.4868 0.0602 0.6075 0.082 Uiso 1 1 calc R . .
C4 C 0.5342(6) 0.1436(4) 0.64646(18) 0.068(2) Uani 1 1 d . . .
H4 H 0.5607 0.1121 0.6660 0.082 Uiso 1 1 calc R . .
C5 C 0.5291(6) 0.2306(4) 0.64542(17) 0.0590(18) Uani 1 1 d . . .
C6 C 0.5668(6) 0.2898(4) 0.67116(16) 0.0617(18) Uani 1 1 d . . .
C7 C 0.5648(6) 0.3722(4) 0.66462(16) 0.0569(17) Uani 1 1 d . . .
C8 C 0.6154(6) 0.4364(4) 0.68830(17) 0.0634(19) Uani 1 1 d . . .
H8 H 0.6455 0.4296 0.7118 0.076 Uiso 1 1 calc R . .
C9 C 0.6103(6) 0.5056(4) 0.67027(16) 0.0638(19) Uani 1 1 d . . .
H9 H 0.6376 0.5562 0.6786 0.077 Uiso 1 1 calc R . .
C10 C 0.5539(6) 0.4887(4) 0.63481(16) 0.0560(17) Uani 1 1 d . . .
C11 C 0.5324(6) 0.5461(4) 0.60703(16) 0.0546(17) Uani 1 1 d . . .
C12 C 0.4702(6) 0.5288(4) 0.57453(16) 0.0541(17) Uani 1 1 d . . .
C13 C 0.4476(6) 0.5858(4) 0.54526(16) 0.0620(19) Uani 1 1 d . . .
H13 H 0.4770 0.6388 0.5441 0.074 Uiso 1 1 calc R . .
C14 C 0.3777(6) 0.5489(4) 0.52069(17) 0.066(2) Uani 1 1 d . . .
H14 H 0.3513 0.5706 0.4987 0.079 Uiso 1 1 calc R . .
C15 C 0.3493(6) 0.4687(4) 0.53392(16) 0.0540(17) Uani 1 1 d . . .
C16 C 0.2604(6) 0.4182(4) 0.51720(15) 0.0527(17) Uani 1 1 d . . .
C17 C 0.2234(6) 0.4269(4) 0.48009(16) 0.066(2) Uani 1 1 d . . .
H17 H 0.2475 0.4672 0.4646 0.079 Uiso 1 1 calc R . .
C18 C 0.1461(6) 0.3646(4) 0.47193(16) 0.0654(19) Uani 1 1 d . . .
H18 H 0.1084 0.3541 0.4496 0.078 Uiso 1 1 calc R . .
C19 C 0.1331(6) 0.3179(4) 0.50380(16) 0.0529(16) Uani 1 1 d . . .
C20 C 0.0691(6) 0.2451(4) 0.50566(16) 0.0537(17) Uani 1 1 d . . .
C21 C 0.0633(6) 0.1956(4) 0.53647(17) 0.0536(17) Uani 1 1 d . . .
C22 C 0.0096(6) 0.1152(4) 0.53821(18) 0.0577(18) Uani 1 1 d . . .
H22 H -0.0272 0.0857 0.5194 0.069 Uiso 1 1 calc R . .
C23 C 0.0238(6) 0.0920(4) 0.57255(19) 0.0632(19) Uani 1 1 d . . .
H23 H -0.0006 0.0423 0.5817 0.076 Uiso 1 1 calc R . .
C24 C 0.0828(6) 0.1561(4) 0.59299(17) 0.0570(17) Uani 1 1 d . . .
C25 C 0.1059(6) 0.1585(4) 0.62978(17) 0.0597(18) Uani 1 1 d . . .
C26 C 0.1510(6) 0.2283(4) 0.64799(17) 0.0592(18) Uani 1 1 d . . .
C27 C 0.1624(6) 0.2466(4) 0.68521(17) 0.070(2) Uani 1 1 d . . .
H27 H 0.1500 0.2103 0.7037 0.084 Uiso 1 1 calc R . .
C28 C 0.1945(6) 0.3263(4) 0.68906(17) 0.068(2) Uani 1 1 d . . .
H28 H 0.2080 0.3544 0.7105 0.082 Uiso 1 1 calc R . .
C29 C 0.2035(6) 0.3582(4) 0.65439(17) 0.0582(17) Uani 1 1 d . . .
C30 C 0.4044(6) 0.1374(4) 0.52845(16) 0.0532(17) Uani 1 1 d . . .
C31 C 0.2134(6) 0.4351(4) 0.63716(19) 0.0577(18) Uani 1 1 d . . .
C32 C 0.3354(6) 0.0681(4) 0.53469(19) 0.0631(19) Uani 1 1 d . . .
C33 C 0.3074(7) 0.0120(4) 0.5081(2) 0.068(2) Uani 1 1 d . . .
C34 C 0.3497(7) 0.0212(4) 0.4750(2) 0.072(2) Uani 1 1 d . . .
C35 C 0.4215(7) 0.0866(5) 0.46804(19) 0.067(2) Uani 1 1 d . . .
C36 C 0.4461(6) 0.1445(4) 0.49448(19) 0.0643(19) Uani 1 1 d . . .
C37 C 0.6228(8) 0.2598(4) 0.70592(18) 0.070(2) Uani 1 1 d . . .
C38 C 0.7435(10) 0.2522(5) 0.7111(2) 0.093(3) Uani 1 1 d . . .
C39 C 0.8006(11) 0.2281(6) 0.7433(3) 0.114(3) Uani 1 1 d . . .
C40 C 0.7335(12) 0.2101(6) 0.7702(2) 0.105(3) Uani 1 1 d . . .
C41 C 0.6133(12) 0.2166(6) 0.7670(2) 0.105(3) Uani 1 1 d . . .
C42 C 0.5570(10) 0.2419(5) 0.7345(2) 0.089(3) Uani 1 1 d . . .
C43 C 0.5810(7) 0.6296(4) 0.61280(15) 0.0558(17) Uani 1 1 d . . .
C44 C 0.7013(7) 0.6471(5) 0.61358(16) 0.0624(18) Uani 1 1 d . . .
C45 C 0.7479(7) 0.7249(5) 0.61998(17) 0.066(2) Uani 1 1 d . . .
C46 C 0.6689(8) 0.7867(5) 0.62634(18) 0.073(2) Uani 1 1 d . . .
C47 C 0.5502(8) 0.7730(5) 0.62681(18) 0.069(2) Uani 1 1 d . . .
C48 C 0.5075(7) 0.6950(4) 0.61954(17) 0.0638(19) Uani 1 1 d . . .
C49 C -0.0016(7) 0.2147(4) 0.47275(17) 0.0563(17) Uani 1 1 d . . .
C50 C -0.1219(7) 0.2283(5) 0.46732(19) 0.069(2) Uani 1 1 d . . .
C51 C -0.1894(8) 0.1970(5) 0.4382(2) 0.077(2) Uani 1 1 d . . .
C52 C -0.1345(8) 0.1540(5) 0.41344(19) 0.073(2) Uani 1 1 d . . .
C53 C -0.0161(8) 0.1400(4) 0.41714(18) 0.0651(19) Uani 1 1 d . . .
C54 C 0.0504(7) 0.1712(4) 0.44665(18) 0.0605(18) Uani 1 1 d . . .
C55 C 0.0701(8) 0.0885(4) 0.65231(18) 0.065(2) Uani 1 1 d . . .
C56 C 0.1521(10) 0.0370(5) 0.6695(2) 0.088(3) Uani 1 1 d . . .
C57 C 0.1191(12) -0.0256(6) 0.6914(3) 0.108(3) Uani 1 1 d . . .
C58 C 0.0061(13) -0.0379(6) 0.6968(2) 0.104(3) Uani 1 1 d . . .
C59 C -0.0801(11) 0.0075(6) 0.6795(3) 0.103(3) Uani 1 1 d . . .
C60 C -0.0453(10) 0.0701(5) 0.6580(2) 0.087(3) Uani 1 1 d . . .
C61 C 0.2250(6) 0.5140(4) 0.65714(17) 0.0618(19) Uani 1 1 d . . .
C62 C 0.2973(7) 0.5236(4) 0.68878(18) 0.0633(19) Uani 1 1 d . . .
C63 C 0.3109(8) 0.5970(5) 0.7068(2) 0.079(2) Uani 1 1 d . . .
C64 C 0.2492(8) 0.6643(5) 0.6930(2) 0.085(2) Uani 1 1 d . . .
C65 C 0.1769(8) 0.6577(5) 0.6626(2) 0.080(2) Uani 1 1 d . . .
C66 C 0.1664(7) 0.5842(5) 0.6446(2) 0.069(2) Uani 1 1 d . . .
C67 C 0.7846(7) 0.2465(5) 0.5831(2) 0.106(3) Uani 1 1 d . . .
H67A H 0.7451 0.2449 0.6052 0.159 Uiso 0.639(11) 1 calc PR B 1
H67B H 0.8616 0.2207 0.5864 0.159 Uiso 0.639(11) 1 calc PR B 1
H67C H 0.7369 0.2181 0.5650 0.159 Uiso 0.639(11) 1 calc PR B 1
H67D H 0.7475 0.2354 0.5599 0.159 Uiso 0.361(11) 1 d PR B 2
H67E H 0.7522 0.2105 0.6003 0.159 Uiso 0.361(11) 1 d PR B 2
H67F H 0.8695 0.2379 0.5828 0.159 Uiso 0.361(11) 1 d PR B 2
C68 C 0.8720(9) 0.3880(6) 0.6113(2) 0.116(3) Uani 1 1 d . . .
H68A H 0.9424 0.4186 0.6065 0.175 Uiso 0.639(11) 1 calc PR B 1
H68B H 0.8937 0.3432 0.6269 0.175 Uiso 0.639(11) 1 calc PR B 1
H68C H 0.8162 0.4227 0.6226 0.175 Uiso 0.639(11) 1 calc PR B 1
H68D H 0.9098 0.3849 0.5890 0.175 Uiso 0.361(11) 1 d PR B 2
H68E H 0.9156 0.3551 0.6288 0.175 Uiso 0.361(11) 1 d PR B 2
H68F H 0.8713 0.4436 0.6193 0.175 Uiso 0.361(11) 1 d PR B 2
C69 C 0.523(16) 0.966(13) 0.787(7) 0.26(6) Uani 0.672(14) 1 d P A 1
H69A H 0.5748 0.9740 0.8083 0.387 Uiso 0.672(14) 1 calc PR A 1
H69B H 0.4833 0.9145 0.7884 0.387 Uiso 0.672(14) 1 calc PR A 1
H69C H 0.4645 1.0091 0.7855 0.387 Uiso 0.672(14) 1 calc PR A 1
C69' C 0.57(3) 0.97(3) 0.784(12) 0.24(9) Uani 0.328(14) 1 d P A 2
H69D H 0.6502 0.9634 0.7757 0.355 Uiso 0.328(14) 1 calc PR A 2
H69E H 0.5497 0.9132 0.7932 0.355 Uiso 0.328(14) 1 calc PR A 2
H69F H 0.5696 1.0053 0.8032 0.355 Uiso 0.328(14) 1 calc PR A 2
C70 C 0.5141(15) 0.9283(9) 0.7144(4) 0.237(7) Uani 1 1 d . . .
H70A H 0.4677 0.9716 0.7032 0.356 Uiso 0.672(14) 1 calc PR A 1
H70B H 0.4613 0.8892 0.7243 0.356 Uiso 0.672(14) 1 calc PR A 1
H70C H 0.5604 0.9021 0.6969 0.356 Uiso 0.672(14) 1 calc PR A 1
H70D H 0.5069 0.9495 0.6905 0.356 Uiso 0.328(14) 1 d PR A 2
H70E H 0.4593 0.8837 0.7165 0.356 Uiso 0.328(14) 1 d PR A 2
H70F H 0.5946 0.9096 0.7196 0.356 Uiso 0.328(14) 1 d PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.899(5) . ?
Cu1 N3 1.938(5) . ?
Cu1 N2 1.960(5) . ?
Cu1 O1 2.087(4) . ?
Cu2 N6 1.895(5) . ?
Cu2 N4 1.924(5) . ?
Cu2 N5 1.950(5) . ?
Cu2 O2 2.069(4) . ?
F1 C32 1.332(7) . ?
F2 C33 1.341(7) . ?
F3 C34 1.335(7) . ?
F4 C35 1.331(7) . ?
F5 C36 1.337(7) . ?
F6 C38 1.371(9) . ?
F7 C39 1.362(11) . ?
F8 C40 1.355(9) . ?
F9 C41 1.336(10) . ?
F10 C42 1.316(9) . ?
F11 C44 1.353(8) . ?
F12 C45 1.323(8) . ?
F13 C46 1.355(8) . ?
F14 C47 1.348(8) . ?
F15 C48 1.353(8) . ?
F16 C50 1.343(8) . ?
F17 C51 1.349(8) . ?
F18 C52 1.357(7) . ?
F19 C53 1.354(7) . ?
F20 C54 1.345(7) . ?
F21 C56 1.328(9) . ?
F22 C57 1.349(11) . ?
F23 C58 1.363(9) . ?
F24 C59 1.368(11) . ?
F25 C60 1.374(9) . ?
F26 C62 1.342(8) . ?
F27 C63 1.334(8) . ?
F28 C64 1.346(8) . ?
F29 C65 1.351(9) . ?
F30 C66 1.329(8) . ?
N1 C5 1.358(7) . ?
N1 C2 1.389(7) . ?
N2 C10 1.336(7) . ?
N2 C7 1.391(7) . ?
N3 C15 1.373(7) . ?
N3 C12 1.381(7) . ?
N4 C19 1.383(7) . ?
N4 C16 1.400(7) . ?
N5 C21 1.358(7) . ?
N5 C24 1.392(7) . ?
N6 C26 1.354(7) . ?
N6 C29 1.377(7) . ?
O1 C1 1.286(7) . ?
O2 C31 1.258(7) . ?
O3 S1' 1.422(8) . ?
O3 S1 1.525(7) . ?
O4 S2 1.406(15) . ?
O4' S2' 1.45(4) . ?
S1 C67 1.773(9) . ?
S1 C68 1.801(10) . ?
S1 H68D 1.4683 . ?
S2 C70 1.754(16) . ?
S2 C69 1.8(2) . ?
S2 H70F 1.4555 . ?
S1' C68 1.569(11) . ?
S1' C67 1.838(11) . ?
S1' H68D 1.8471 . ?
S2' C70 1.79(2) . ?
S2' C69' 1.8(4) . ?
C1 C2 1.396(8) . ?
C1 C30 1.496(8) . ?
C2 C3 1.425(8) . ?
C3 C4 1.356(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.429(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.415(8) . ?
C6 C7 1.373(8) . ?
C6 C37 1.496(9) . ?
C7 C8 1.468(8) . ?
C8 C9 1.320(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.464(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.414(8) . ?
C11 C12 1.396(8) . ?
C11 C43 1.484(8) . ?
C12 C13 1.453(8) . ?
C13 C14 1.320(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.447(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.411(8) . ?
C16 C17 1.436(8) . ?
C17 C18 1.360(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.434(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(8) . ?
C20 C21 1.416(8) . ?
C20 C49 1.510(8) . ?
C21 C22 1.452(8) . ?
C22 C23 1.343(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.438(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(8) . ?
C25 C26 1.410(8) . ?
C25 C55 1.493(9) . ?
C26 C27 1.426(8) . ?
C27 C28 1.361(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.411(8) . ?
C28 H28 0.9300 . ?
C29 C31 1.424(8) . ?
C30 C36 1.387(8) . ?
C30 C32 1.400(9) . ?
C31 C61 1.496(9) . ?
C32 C33 1.378(9) . ?
C33 C34 1.362(9) . ?
C34 C35 1.374(9) . ?
C35 C36 1.388(9) . ?
C37 C38 1.358(10) . ?
C37 C42 1.368(10) . ?
C38 C39 1.392(11) . ?
C39 C40 1.323(13) . ?
C40 C41 1.346(12) . ?
C41 C42 1.401(11) . ?
C43 C44 1.373(9) . ?
C43 C48 1.383(9) . ?
C44 C45 1.393(9) . ?
C45 C46 1.374(10) . ?
C46 C47 1.347(10) . ?
C47 C48 1.385(9) . ?
C49 C50 1.366(9) . ?
C49 C54 1.368(9) . ?
C50 C51 1.389(9) . ?
C51 C52 1.342(10) . ?
C52 C53 1.342(10) . ?
C53 C54 1.394(9) . ?
C55 C60 1.353(10) . ?
C55 C56 1.378(10) . ?
C56 C57 1.379(11) . ?
C57 C58 1.306(12) . ?
C58 C59 1.352(13) . ?
C59 C60 1.375(11) . ?
C61 C66 1.392(9) . ?
C61 C62 1.405(9) . ?
C62 C63 1.384(9) . ?
C63 C64 1.385(11) . ?
C64 C65 1.363(10) . ?
C65 C66 1.381(10) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C67 H67D 0.9600 . ?
C67 H67E 0.9600 . ?
C67 H67F 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C68 H68D 0.9600 . ?
C68 H68E 0.9600 . ?
C68 H68F 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C69' H69D 0.9600 . ?
C69' H69E 0.9600 . ?
C69' H69F 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C70 H70D 0.9600 . ?
C70 H70E 0.9600 . ?
C70 H70F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N3 168.4(2) . . ?
N1 Cu1 N2 88.9(2) . . ?
N3 Cu1 N2 93.7(2) . . ?
N1 Cu1 O1 80.04(19) . . ?
N3 Cu1 O1 98.33(18) . . ?
N2 Cu1 O1 167.5(2) . . ?
N6 Cu2 N4 173.0(2) . . ?
N6 Cu2 N5 88.7(2) . . ?
N4 Cu2 N5 94.0(2) . . ?
N6 Cu2 O2 80.05(19) . . ?
N4 Cu2 O2 99.12(19) . . ?
N5 Cu2 O2 160.01(19) . . ?
C5 N1 C2 108.7(5) . . ?
C5 N1 Cu1 133.8(4) . . ?
C2 N1 Cu1 117.1(4) . . ?
C10 N2 C7 108.4(5) . . ?
C10 N2 Cu1 124.0(4) . . ?
C7 N2 Cu1 126.9(4) . . ?
C15 N3 C12 106.5(5) . . ?
C15 N3 Cu1 130.1(4) . . ?
C12 N3 Cu1 120.5(4) . . ?
C19 N4 C16 105.3(5) . . ?
C19 N4 Cu2 122.7(4) . . ?
C16 N4 Cu2 130.6(4) . . ?
C21 N5 C24 107.3(5) . . ?
C21 N5 Cu2 124.9(4) . . ?
C24 N5 Cu2 127.5(4) . . ?
C26 N6 C29 108.6(5) . . ?
C26 N6 Cu2 134.1(4) . . ?
C29 N6 Cu2 117.1(4) . . ?
C1 O1 Cu1 110.8(4) . . ?
C31 O2 Cu2 111.5(4) . . ?
S1' O3 S1 42.3(4) . . ?
O3 S1 C67 106.1(4) . . ?
O3 S1 C68 109.3(5) . . ?
C67 S1 C68 98.5(4) . . ?
O3 S1 H68D 129.1 . . ?
C67 S1 H68D 110.4 . . ?
C68 S1 H68D 32.2 . . ?
O4 S2 C70 116.3(12) . . ?
O4 S2 C69 112(7) . . ?
C70 S2 C69 104(7) . . ?
O4 S2 H70F 120.6 . . ?
C70 S2 H70F 33.2 . . ?
C69 S2 H70F 122.7 . . ?
O3 S1' C68 130.6(7) . . ?
O3 S1' C67 107.4(6) . . ?
C68 S1' C67 105.0(6) . . ?
O3 S1' H68D 110.9 . . ?
C68 S1' H68D 31.3 . . ?
C67 S1' H68D 92.7 . . ?
O4' S2' C70 111(2) . . ?
O4' S2' C69' 110(10) . . ?
C70 S2' C69' 99(10) . . ?
O1 C1 C2 119.6(6) . . ?
O1 C1 C30 116.8(6) . . ?
C2 C1 C30 123.5(6) . . ?
N1 C2 C1 112.4(6) . . ?
N1 C2 C3 107.6(6) . . ?
C1 C2 C3 139.7(6) . . ?
C4 C3 C2 107.6(6) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
C3 C4 C5 108.2(6) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
N1 C5 C6 120.9(6) . . ?
N1 C5 C4 107.9(6) . . ?
C6 C5 C4 131.0(6) . . ?
C7 C6 C5 123.5(6) . . ?
C7 C6 C37 118.8(6) . . ?
C5 C6 C37 117.5(6) . . ?
C6 C7 N2 125.9(6) . . ?
C6 C7 C8 126.5(6) . . ?
N2 C7 C8 107.2(5) . . ?
C9 C8 C7 107.6(6) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 H8 126.2 . . ?
C8 C9 C10 107.8(6) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
N2 C10 C11 125.0(6) . . ?
N2 C10 C9 109.0(5) . . ?
C11 C10 C9 126.1(6) . . ?
C12 C11 C10 124.2(6) . . ?
C12 C11 C43 118.3(5) . . ?
C10 C11 C43 117.5(5) . . ?
N3 C12 C11 125.5(5) . . ?
N3 C12 C13 108.6(5) . . ?
C11 C12 C13 125.7(6) . . ?
C14 C13 C12 107.6(6) . . ?
C14 C13 H13 126.2 . . ?
C12 C13 H13 126.2 . . ?
C13 C14 C15 108.1(6) . . ?
C13 C14 H14 126.0 . . ?
C15 C14 H14 126.0 . . ?
N3 C15 C16 128.1(5) . . ?
N3 C15 C14 108.8(5) . . ?
C16 C15 C14 122.9(6) . . ?
N4 C16 C15 127.9(5) . . ?
N4 C16 C17 110.1(5) . . ?
C15 C16 C17 121.9(6) . . ?
C18 C17 C16 106.7(6) . . ?
C18 C17 H17 126.7 . . ?
C16 C17 H17 126.7 . . ?
C17 C18 C19 107.9(6) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
N4 C19 C20 124.8(5) . . ?
N4 C19 C18 110.0(5) . . ?
C20 C19 C18 125.1(6) . . ?
C19 C20 C21 125.3(6) . . ?
C19 C20 C49 119.1(5) . . ?
C21 C20 C49 115.6(5) . . ?
N5 C21 C20 123.6(6) . . ?
N5 C21 C22 109.9(5) . . ?
C20 C21 C22 126.5(6) . . ?
C23 C22 C21 105.9(6) . . ?
C23 C22 H22 127.0 . . ?
C21 C22 H22 127.0 . . ?
C22 C23 C24 109.3(6) . . ?
C22 C23 H23 125.4 . . ?
C24 C23 H23 125.4 . . ?
C25 C24 N5 125.3(6) . . ?
C25 C24 C23 127.1(6) . . ?
N5 C24 C23 107.5(6) . . ?
C24 C25 C26 123.0(6) . . ?
C24 C25 C55 120.0(6) . . ?
C26 C25 C55 116.7(6) . . ?
N6 C26 C25 121.1(6) . . ?
N6 C26 C27 107.6(6) . . ?
C25 C26 C27 130.8(6) . . ?
C28 C27 C26 108.3(6) . . ?
C28 C27 H27 125.9 . . ?
C26 C27 H27 125.9 . . ?
C27 C28 C29 106.9(6) . . ?
C27 C28 H28 126.6 . . ?
C29 C28 H28 126.6 . . ?
N6 C29 C28 108.6(6) . . ?
N6 C29 C31 111.4(5) . . ?
C28 C29 C31 139.3(6) . . ?
C36 C30 C32 116.1(6) . . ?
C36 C30 C1 121.1(6) . . ?
C32 C30 C1 122.8(6) . . ?
O2 C31 C29 119.5(6) . . ?
O2 C31 C61 117.2(6) . . ?
C29 C31 C61 123.0(6) . . ?
F1 C32 C33 118.0(7) . . ?
F1 C32 C30 120.4(6) . . ?
C33 C32 C30 121.6(7) . . ?
F2 C33 C34 119.6(7) . . ?
F2 C33 C32 119.8(7) . . ?
C34 C33 C32 120.6(7) . . ?
F3 C34 C33 121.3(8) . . ?
F3 C34 C35 118.8(7) . . ?
C33 C34 C35 119.9(7) . . ?
F4 C35 C34 119.7(7) . . ?
F4 C35 C36 120.9(7) . . ?
C34 C35 C36 119.3(7) . . ?
F5 C36 C30 120.6(6) . . ?
F5 C36 C35 117.0(6) . . ?
C30 C36 C35 122.4(7) . . ?
C38 C37 C42 116.3(8) . . ?
C38 C37 C6 121.0(7) . . ?
C42 C37 C6 122.6(8) . . ?
C37 C38 F6 120.5(7) . . ?
C37 C38 C39 123.5(9) . . ?
F6 C38 C39 116.0(10) . . ?
C40 C39 F7 121.8(10) . . ?
C40 C39 C38 118.2(11) . . ?
F7 C39 C38 120.0(10) . . ?
C39 C40 C41 121.6(10) . . ?
C39 C40 F8 120.4(12) . . ?
C41 C40 F8 118.0(10) . . ?
F9 C41 C40 120.4(10) . . ?
F9 C41 C42 119.9(11) . . ?
C40 C41 C42 119.6(9) . . ?
F10 C42 C37 119.8(8) . . ?
F10 C42 C41 119.5(9) . . ?
C37 C42 C41 120.8(10) . . ?
C44 C43 C48 115.2(7) . . ?
C44 C43 C11 123.1(7) . . ?
C48 C43 C11 121.7(7) . . ?
F11 C44 C43 119.4(7) . . ?
F11 C44 C45 117.2(7) . . ?
C43 C44 C45 123.4(8) . . ?
F12 C45 C46 121.9(7) . . ?
F12 C45 C44 120.3(8) . . ?
C46 C45 C44 117.8(7) . . ?
C47 C46 F13 119.3(8) . . ?
C47 C46 C45 121.5(7) . . ?
F13 C46 C45 119.1(8) . . ?
C46 C47 F14 121.4(7) . . ?
C46 C47 C48 118.7(8) . . ?
F14 C47 C48 119.8(8) . . ?
F15 C48 C43 119.0(6) . . ?
F15 C48 C47 117.7(7) . . ?
C43 C48 C47 123.3(8) . . ?
C50 C49 C54 115.7(7) . . ?
C50 C49 C20 122.1(6) . . ?
C54 C49 C20 122.2(7) . . ?
F16 C50 C49 119.5(7) . . ?
F16 C50 C51 117.6(7) . . ?
C49 C50 C51 122.8(7) . . ?
C52 C51 F17 120.1(7) . . ?
C52 C51 C50 119.3(8) . . ?
F17 C51 C50 120.7(7) . . ?
C53 C52 C51 120.4(7) . . ?
C53 C52 F18 119.8(8) . . ?
C51 C52 F18 119.8(8) . . ?
C52 C53 F19 120.3(7) . . ?
C52 C53 C54 119.7(7) . . ?
F19 C53 C54 120.0(8) . . ?
F20 C54 C49 120.6(6) . . ?
F20 C54 C53 117.4(7) . . ?
C49 C54 C53 122.0(7) . . ?
C60 C55 C56 113.8(8) . . ?
C60 C55 C25 123.3(8) . . ?
C56 C55 C25 122.9(8) . . ?
F21 C56 C55 118.6(7) . . ?
F21 C56 C57 118.6(10) . . ?
C55 C56 C57 122.7(10) . . ?
C58 C57 F22 120.6(10) . . ?
C58 C57 C56 120.1(11) . . ?
F22 C57 C56 119.3(11) . . ?
C57 C58 C59 120.6(10) . . ?
C57 C58 F23 121.7(12) . . ?
C59 C58 F23 117.7(12) . . ?
C58 C59 F24 122.6(10) . . ?
C58 C59 C60 118.3(11) . . ?
F24 C59 C60 119.1(11) . . ?
C55 C60 F25 118.9(7) . . ?
C55 C60 C59 124.3(10) . . ?
F25 C60 C59 116.8(10) . . ?
C66 C61 C62 115.4(7) . . ?
C66 C61 C31 121.3(7) . . ?
C62 C61 C31 123.2(7) . . ?
F26 C62 C63 116.1(7) . . ?
F26 C62 C61 120.5(6) . . ?
C63 C62 C61 123.4(8) . . ?
F27 C63 C62 120.6(8) . . ?
F27 C63 C64 121.3(7) . . ?
C62 C63 C64 118.2(8) . . ?
F28 C64 C65 120.7(9) . . ?
F28 C64 C63 118.9(8) . . ?
C65 C64 C63 120.5(7) . . ?
F29 C65 C64 120.0(8) . . ?
F29 C65 C66 119.4(8) . . ?
C64 C65 C66 120.5(8) . . ?
F30 C66 C65 116.8(8) . . ?
F30 C66 C61 121.0(7) . . ?
C65 C66 C61 122.1(8) . . ?
S1 C67 S1' 34.4(3) . . ?
S1 C67 H67A 109.5 . . ?
S1' C67 H67A 75.2 . . ?
S1 C67 H67B 109.5 . . ?
S1' C67 H67B 125.5 . . ?
H67A C67 H67B 109.5 . . ?
S1 C67 H67C 109.5 . . ?
S1' C67 H67C 120.0 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
S1 C67 H67D 88.8 . . ?
S1' C67 H67D 106.6 . . ?
H67A C67 H67D 125.4 . . ?
H67B C67 H67D 111.6 . . ?
H67C C67 H67D 21.9 . . ?
S1 C67 H67E 145.7 . . ?
S1' C67 H67E 111.4 . . ?
H67A C67 H67E 36.4 . . ?
H67B C67 H67E 90.9 . . ?
H67C C67 H67E 87.9 . . ?
H67D C67 H67E 109.5 . . ?
S1 C67 H67F 90.0 . . ?
S1' C67 H67F 110.4 . . ?
H67A C67 H67F 121.0 . . ?
H67B C67 H67F 19.7 . . ?
H67C C67 H67F 115.3 . . ?
H67D C67 H67F 109.5 . . ?
H67E C67 H67F 109.5 . . ?
S1' C68 S1 36.2(4) . . ?
S1' C68 H68A 142.4 . . ?
S1 C68 H68A 109.5 . . ?
S1' C68 H68B 99.8 . . ?
S1 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
S1' C68 H68C 81.1 . . ?
S1 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
S1' C68 H68D 90.6 . . ?
S1 C68 H68D 54.5 . . ?
H68A C68 H68D 57.0 . . ?
H68B C68 H68D 112.3 . . ?
H68C C68 H68D 138.2 . . ?
S1' C68 H68E 118.9 . . ?
S1 C68 H68E 124.3 . . ?
H68A C68 H68E 91.9 . . ?
H68B C68 H68E 19.1 . . ?
H68C C68 H68E 110.4 . . ?
H68D C68 H68E 109.5 . . ?
S1' C68 H68F 116.9 . . ?
S1 C68 H68F 126.2 . . ?
H68A C68 H68F 65.4 . . ?
H68B C68 H68F 122.9 . . ?
H68C C68 H68F 44.1 . . ?
H68D C68 H68F 109.5 . . ?
H68E C68 H68F 109.5 . . ?
S2 C69 H69A 109.5 . . ?
S2 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
S2 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
S2' C69' H69D 109.5 . . ?
S2' C69' H69E 109.5 . . ?
H69D C69' H69E 109.5 . . ?
S2' C69' H69F 109.5 . . ?
H69D C69' H69F 109.5 . . ?
H69E C69' H69F 109.5 . . ?
S2 C70 S2' 56.8(8) . . ?
S2 C70 H70A 109.5 . . ?
S2' C70 H70A 71.1 . . ?
S2 C70 H70B 109.5 . . ?
S2' C70 H70B 85.0 . . ?
H70A C70 H70B 109.5 . . ?
S2 C70 H70C 109.5 . . ?
S2' C70 H70C 163.6 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
S2 C70 H70D 124.1 . . ?
S2' C70 H70D 115.4 . . ?
H70A C70 H70D 46.6 . . ?
H70B C70 H70D 125.6 . . ?
H70C C70 H70D 62.9 . . ?
S2 C70 H70E 126.4 . . ?
S2' C70 H70E 100.7 . . ?
H70A C70 H70E 105.6 . . ?
H70B C70 H70E 18.3 . . ?
H70C C70 H70E 95.0 . . ?
H70D C70 H70E 109.5 . . ?
S2 C70 H70F 56.1 . . ?
S2' C70 H70F 111.9 . . ?
H70A C70 H70F 143.2 . . ?
H70B C70 H70F 107.3 . . ?
H70C C70 H70F 57.3 . . ?
H70D C70 H70F 109.5 . . ?
H70E C70 H70F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cu1 N1 C5 -106.3(11) . . . . ?
N2 Cu1 N1 C5 -3.3(6) . . . . ?
O1 Cu1 N1 C5 170.8(6) . . . . ?
N3 Cu1 N1 C2 82.3(11) . . . . ?
N2 Cu1 N1 C2 -174.7(5) . . . . ?
O1 Cu1 N1 C2 -0.6(4) . . . . ?
N1 Cu1 N2 C10 170.7(5) . . . . ?
N3 Cu1 N2 C10 -20.6(5) . . . . ?
O1 Cu1 N2 C10 142.9(8) . . . . ?
N1 Cu1 N2 C7 1.7(5) . . . . ?
N3 Cu1 N2 C7 170.3(5) . . . . ?
O1 Cu1 N2 C7 -26.2(12) . . . . ?
N1 Cu1 N3 C15 -70.5(12) . . . . ?
N2 Cu1 N3 C15 -173.1(5) . . . . ?
O1 Cu1 N3 C15 10.5(5) . . . . ?
N1 Cu1 N3 C12 131.2(10) . . . . ?
N2 Cu1 N3 C12 28.7(5) . . . . ?
O1 Cu1 N3 C12 -147.7(4) . . . . ?
N6 Cu2 N4 C19 136.3(16) . . . . ?
N5 Cu2 N4 C19 23.7(5) . . . . ?
O2 Cu2 N4 C19 -141.1(5) . . . . ?
N6 Cu2 N4 C16 -59.6(19) . . . . ?
N5 Cu2 N4 C16 -172.2(5) . . . . ?
O2 Cu2 N4 C16 23.0(6) . . . . ?
N6 Cu2 N5 C21 169.6(5) . . . . ?
N4 Cu2 N5 C21 -16.8(5) . . . . ?
O2 Cu2 N5 C21 114.1(6) . . . . ?
N6 Cu2 N5 C24 -2.9(5) . . . . ?
N4 Cu2 N5 C24 170.7(5) . . . . ?
O2 Cu2 N5 C24 -58.3(8) . . . . ?
N4 Cu2 N6 C26 -107.3(18) . . . . ?
N5 Cu2 N6 C26 5.6(6) . . . . ?
O2 Cu2 N6 C26 169.0(6) . . . . ?
N4 Cu2 N6 C29 77.8(18) . . . . ?
N5 Cu2 N6 C29 -169.3(5) . . . . ?
O2 Cu2 N6 C29 -5.9(4) . . . . ?
N1 Cu1 O1 C1 1.3(4) . . . . ?
N3 Cu1 O1 C1 -167.0(4) . . . . ?
N2 Cu1 O1 C1 29.7(11) . . . . ?
N6 Cu2 O2 C31 4.8(4) . . . . ?
N4 Cu2 O2 C31 -168.2(4) . . . . ?
N5 Cu2 O2 C31 61.5(7) . . . . ?
S1' O3 S1 C67 65.1(6) . . . . ?
S1' O3 S1 C68 -40.1(6) . . . . ?
S1 O3 S1' C68 66.9(10) . . . . ?
S1 O3 S1' C67 -61.8(6) . . . . ?
Cu1 O1 C1 C2 -1.9(7) . . . . ?
Cu1 O1 C1 C30 180.0(4) . . . . ?
C5 N1 C2 C1 -173.6(5) . . . . ?
Cu1 N1 C2 C1 -0.1(7) . . . . ?
C5 N1 C2 C3 1.3(7) . . . . ?
Cu1 N1 C2 C3 174.8(4) . . . . ?
O1 C1 C2 N1 1.4(8) . . . . ?
C30 C1 C2 N1 179.4(5) . . . . ?
O1 C1 C2 C3 -171.1(8) . . . . ?
C30 C1 C2 C3 7.0(12) . . . . ?
N1 C2 C3 C4 -1.3(7) . . . . ?
C1 C2 C3 C4 171.4(8) . . . . ?
C2 C3 C4 C5 0.8(8) . . . . ?
C2 N1 C5 C6 175.5(6) . . . . ?
Cu1 N1 C5 C6 3.6(9) . . . . ?
C2 N1 C5 C4 -0.8(7) . . . . ?
Cu1 N1 C5 C4 -172.8(5) . . . . ?
C3 C4 C5 N1 0.0(8) . . . . ?
C3 C4 C5 C6 -175.9(7) . . . . ?
N1 C5 C6 C7 -1.3(10) . . . . ?
C4 C5 C6 C7 174.1(7) . . . . ?
N1 C5 C6 C37 -175.1(6) . . . . ?
C4 C5 C6 C37 0.3(11) . . . . ?
C5 C6 C7 N2 0.0(11) . . . . ?
C37 C6 C7 N2 173.7(6) . . . . ?
C5 C6 C7 C8 -172.2(6) . . . . ?
C37 C6 C7 C8 1.5(11) . . . . ?
C10 N2 C7 C6 -171.1(7) . . . . ?
Cu1 N2 C7 C6 -0.6(9) . . . . ?
C10 N2 C7 C8 2.4(7) . . . . ?
Cu1 N2 C7 C8 172.8(4) . . . . ?
C6 C7 C8 C9 171.1(7) . . . . ?
N2 C7 C8 C9 -2.3(8) . . . . ?
C7 C8 C9 C10 1.3(8) . . . . ?
C7 N2 C10 C11 177.9(6) . . . . ?
Cu1 N2 C10 C11 7.1(9) . . . . ?
C7 N2 C10 C9 -1.6(7) . . . . ?
Cu1 N2 C10 C9 -172.4(4) . . . . ?
C8 C9 C10 N2 0.1(8) . . . . ?
C8 C9 C10 C11 -179.4(6) . . . . ?
N2 C10 C11 C12 5.6(11) . . . . ?
C9 C10 C11 C12 -174.9(6) . . . . ?
N2 C10 C11 C43 -173.3(6) . . . . ?
C9 C10 C11 C43 6.1(10) . . . . ?
C15 N3 C12 C11 171.2(6) . . . . ?
Cu1 N3 C12 C11 -26.0(9) . . . . ?
C15 N3 C12 C13 -5.2(7) . . . . ?
Cu1 N3 C12 C13 157.6(4) . . . . ?
C10 C11 C12 N3 5.0(11) . . . . ?
C43 C11 C12 N3 -176.1(6) . . . . ?
C10 C11 C12 C13 -179.3(6) . . . . ?
C43 C11 C12 C13 -0.3(10) . . . . ?
N3 C12 C13 C14 1.7(8) . . . . ?
C11 C12 C13 C14 -174.6(7) . . . . ?
C12 C13 C14 C15 2.3(8) . . . . ?
C12 N3 C15 C16 -167.6(7) . . . . ?
Cu1 N3 C15 C16 31.9(10) . . . . ?
C12 N3 C15 C14 6.6(7) . . . . ?
Cu1 N3 C15 C14 -154.0(5) . . . . ?
C13 C14 C15 N3 -5.7(8) . . . . ?
C13 C14 C15 C16 168.8(6) . . . . ?
C19 N4 C16 C15 -173.4(6) . . . . ?
Cu2 N4 C16 C15 20.4(10) . . . . ?
C19 N4 C16 C17 3.3(7) . . . . ?
Cu2 N4 C16 C17 -162.9(4) . . . . ?
N3 C15 C16 N4 13.5(11) . . . . ?
C14 C15 C16 N4 -159.9(6) . . . . ?
N3 C15 C16 C17 -162.8(6) . . . . ?
C14 C15 C16 C17 23.8(10) . . . . ?
N4 C16 C17 C18 -2.7(8) . . . . ?
C15 C16 C17 C18 174.3(6) . . . . ?
C16 C17 C18 C19 0.9(8) . . . . ?
C16 N4 C19 C20 172.8(6) . . . . ?
Cu2 N4 C19 C20 -19.6(9) . . . . ?
C16 N4 C19 C18 -2.7(7) . . . . ?
Cu2 N4 C19 C18 164.8(4) . . . . ?
C17 C18 C19 N4 1.1(8) . . . . ?
C17 C18 C19 C20 -174.4(7) . . . . ?
N4 C19 C20 C21 0.2(10) . . . . ?
C18 C19 C20 C21 175.1(6) . . . . ?
N4 C19 C20 C49 179.8(6) . . . . ?
C18 C19 C20 C49 -5.3(10) . . . . ?
C24 N5 C21 C20 178.0(6) . . . . ?
Cu2 N5 C21 C20 4.3(8) . . . . ?
C24 N5 C21 C22 -1.8(7) . . . . ?
Cu2 N5 C21 C22 -175.5(4) . . . . ?
C19 C20 C21 N5 8.1(10) . . . . ?
C49 C20 C21 N5 -171.5(6) . . . . ?
C19 C20 C21 C22 -172.1(6) . . . . ?
C49 C20 C21 C22 8.3(10) . . . . ?
N5 C21 C22 C23 0.3(7) . . . . ?
C20 C21 C22 C23 -179.5(6) . . . . ?
C21 C22 C23 C24 1.2(7) . . . . ?
C21 N5 C24 C25 -174.8(6) . . . . ?
Cu2 N5 C24 C25 -1.2(9) . . . . ?
C21 N5 C24 C23 2.5(7) . . . . ?
Cu2 N5 C24 C23 176.0(4) . . . . ?
C22 C23 C24 C25 174.8(6) . . . . ?
C22 C23 C24 N5 -2.3(7) . . . . ?
N5 C24 C25 C26 4.8(10) . . . . ?
C23 C24 C25 C26 -171.9(7) . . . . ?
N5 C24 C25 C55 177.9(6) . . . . ?
C23 C24 C25 C55 1.3(10) . . . . ?
C29 N6 C26 C25 171.4(6) . . . . ?
Cu2 N6 C26 C25 -3.9(10) . . . . ?
C29 N6 C26 C27 -1.8(7) . . . . ?
Cu2 N6 C26 C27 -177.0(5) . . . . ?
C24 C25 C26 N6 -2.4(10) . . . . ?
C55 C25 C26 N6 -175.8(6) . . . . ?
C24 C25 C26 C27 169.0(7) . . . . ?
C55 C25 C26 C27 -4.4(11) . . . . ?
N6 C26 C27 C28 1.2(8) . . . . ?
C25 C26 C27 C28 -171.1(7) . . . . ?
C26 C27 C28 C29 -0.1(8) . . . . ?
C26 N6 C29 C28 1.8(7) . . . . ?
Cu2 N6 C29 C28 177.9(4) . . . . ?
C26 N6 C29 C31 -170.1(6) . . . . ?
Cu2 N6 C29 C31 6.1(7) . . . . ?
C27 C28 C29 N6 -1.0(8) . . . . ?
C27 C28 C29 C31 167.3(8) . . . . ?
O1 C1 C30 C36 40.4(9) . . . . ?
C2 C1 C30 C36 -137.7(7) . . . . ?
O1 C1 C30 C32 -138.9(7) . . . . ?
C2 C1 C30 C32 43.0(9) . . . . ?
Cu2 O2 C31 C29 -2.9(7) . . . . ?
Cu2 O2 C31 C61 -177.2(5) . . . . ?
N6 C29 C31 O2 -1.7(9) . . . . ?
C28 C29 C31 O2 -169.8(8) . . . . ?
N6 C29 C31 C61 172.3(6) . . . . ?
C28 C29 C31 C61 4.2(13) . . . . ?
C36 C30 C32 F1 179.1(6) . . . . ?
C1 C30 C32 F1 -1.5(10) . . . . ?
C36 C30 C32 C33 -2.3(10) . . . . ?
C1 C30 C32 C33 177.1(6) . . . . ?
F1 C32 C33 F2 0.5(10) . . . . ?
C30 C32 C33 F2 -178.1(6) . . . . ?
F1 C32 C33 C34 -179.2(6) . . . . ?
C30 C32 C33 C34 2.2(11) . . . . ?
F2 C33 C34 F3 0.1(11) . . . . ?
C32 C33 C34 F3 179.8(6) . . . . ?
F2 C33 C34 C35 -179.3(6) . . . . ?
C32 C33 C34 C35 0.4(11) . . . . ?
F3 C34 C35 F4 1.1(10) . . . . ?
C33 C34 C35 F4 -179.5(7) . . . . ?
F3 C34 C35 C36 177.9(6) . . . . ?
C33 C34 C35 C36 -2.7(11) . . . . ?
C32 C30 C36 F5 -179.1(6) . . . . ?
C1 C30 C36 F5 1.5(10) . . . . ?
C32 C30 C36 C35 -0.1(10) . . . . ?
C1 C30 C36 C35 -179.4(6) . . . . ?
F4 C35 C36 F5 -1.6(10) . . . . ?
C34 C35 C36 F5 -178.4(6) . . . . ?
F4 C35 C36 C30 179.3(6) . . . . ?
C34 C35 C36 C30 2.5(11) . . . . ?
C7 C6 C37 C38 -80.3(10) . . . . ?
C5 C6 C37 C38 93.8(9) . . . . ?
C7 C6 C37 C42 96.9(9) . . . . ?
C5 C6 C37 C42 -89.0(9) . . . . ?
C42 C37 C38 F6 -177.4(7) . . . . ?
C6 C37 C38 F6 -0.1(13) . . . . ?
C42 C37 C38 C39 -0.3(13) . . . . ?
C6 C37 C38 C39 177.0(8) . . . . ?
C37 C38 C39 C40 1.3(15) . . . . ?
F6 C38 C39 C40 178.5(9) . . . . ?
C37 C38 C39 F7 179.3(9) . . . . ?
F6 C38 C39 F7 -3.5(13) . . . . ?
F7 C39 C40 C41 -179.5(10) . . . . ?
C38 C39 C40 C41 -1.6(16) . . . . ?
F7 C39 C40 F8 0.7(16) . . . . ?
C38 C39 C40 F8 178.6(8) . . . . ?
C39 C40 C41 F9 -178.5(9) . . . . ?
F8 C40 C41 F9 1.3(15) . . . . ?
C39 C40 C41 C42 0.9(16) . . . . ?
F8 C40 C41 C42 -179.3(8) . . . . ?
C38 C37 C42 F10 179.4(8) . . . . ?
C6 C37 C42 F10 2.1(13) . . . . ?
C38 C37 C42 C41 -0.4(13) . . . . ?
C6 C37 C42 C41 -177.7(7) . . . . ?
F9 C41 C42 F10 -0.3(13) . . . . ?
C40 C41 C42 F10 -179.6(9) . . . . ?
F9 C41 C42 C37 179.6(8) . . . . ?
C40 C41 C42 C37 0.2(14) . . . . ?
C12 C11 C43 C44 -108.9(7) . . . . ?
C10 C11 C43 C44 70.2(8) . . . . ?
C12 C11 C43 C48 74.4(8) . . . . ?
C10 C11 C43 C48 -106.6(7) . . . . ?
C48 C43 C44 F11 178.1(5) . . . . ?
C11 C43 C44 F11 1.2(9) . . . . ?
C48 C43 C44 C45 -1.2(9) . . . . ?
C11 C43 C44 C45 -178.1(6) . . . . ?
F11 C44 C45 F12 0.0(9) . . . . ?
C43 C44 C45 F12 179.3(6) . . . . ?
F11 C44 C45 C46 -178.3(6) . . . . ?
C43 C44 C45 C46 1.0(10) . . . . ?
F12 C45 C46 C47 -177.5(6) . . . . ?
C44 C45 C46 C47 0.7(10) . . . . ?
F12 C45 C46 F13 1.2(10) . . . . ?
C44 C45 C46 F13 179.4(6) . . . . ?
F13 C46 C47 F14 0.5(10) . . . . ?
C45 C46 C47 F14 179.2(6) . . . . ?
F13 C46 C47 C48 179.2(6) . . . . ?
C45 C46 C47 C48 -2.1(11) . . . . ?
C44 C43 C48 F15 -178.2(5) . . . . ?
C11 C43 C48 F15 -1.2(9) . . . . ?
C44 C43 C48 C47 -0.3(9) . . . . ?
C11 C43 C48 C47 176.7(6) . . . . ?
C46 C47 C48 F15 179.9(6) . . . . ?
F14 C47 C48 F15 -1.4(9) . . . . ?
C46 C47 C48 C43 2.0(10) . . . . ?
F14 C47 C48 C43 -179.3(6) . . . . ?
C19 C20 C49 C50 -97.6(8) . . . . ?
C21 C20 C49 C50 82.0(8) . . . . ?
C19 C20 C49 C54 83.1(8) . . . . ?
C21 C20 C49 C54 -97.3(7) . . . . ?
C54 C49 C50 F16 179.4(6) . . . . ?
C20 C49 C50 F16 0.0(10) . . . . ?
C54 C49 C50 C51 3.0(10) . . . . ?
C20 C49 C50 C51 -176.4(6) . . . . ?
F16 C50 C51 C52 -178.9(7) . . . . ?
C49 C50 C51 C52 -2.4(12) . . . . ?
F16 C50 C51 F17 -0.1(11) . . . . ?
C49 C50 C51 F17 176.4(7) . . . . ?
F17 C51 C52 C53 -177.6(7) . . . . ?
C50 C51 C52 C53 1.2(12) . . . . ?
F17 C51 C52 F18 0.1(11) . . . . ?
C50 C51 C52 F18 178.9(6) . . . . ?
C51 C52 C53 F19 -180.0(6) . . . . ?
F18 C52 C53 F19 2.3(10) . . . . ?
C51 C52 C53 C54 -0.8(11) . . . . ?
F18 C52 C53 C54 -178.5(6) . . . . ?
C50 C49 C54 F20 177.9(6) . . . . ?
C20 C49 C54 F20 -2.7(10) . . . . ?
C50 C49 C54 C53 -2.5(10) . . . . ?
C20 C49 C54 C53 176.9(6) . . . . ?
C52 C53 C54 F20 -178.9(6) . . . . ?
F19 C53 C54 F20 0.2(9) . . . . ?
C52 C53 C54 C49 1.4(11) . . . . ?
F19 C53 C54 C49 -179.4(6) . . . . ?
C24 C25 C55 C60 -70.0(9) . . . . ?
C26 C25 C55 C60 103.6(8) . . . . ?
C24 C25 C55 C56 110.5(8) . . . . ?
C26 C25 C55 C56 -75.9(9) . . . . ?
C60 C55 C56 F21 179.1(7) . . . . ?
C25 C55 C56 F21 -1.3(12) . . . . ?
C60 C55 C56 C57 -2.2(12) . . . . ?
C25 C55 C56 C57 177.3(7) . . . . ?
F21 C56 C57 C58 178.4(9) . . . . ?
C55 C56 C57 C58 -0.3(14) . . . . ?
F21 C56 C57 F22 -0.8(13) . . . . ?
C55 C56 C57 F22 -179.5(8) . . . . ?
F22 C57 C58 C59 -177.2(9) . . . . ?
C56 C57 C58 C59 3.6(16) . . . . ?
F22 C57 C58 F23 0.0(15) . . . . ?
C56 C57 C58 F23 -179.2(8) . . . . ?
C57 C58 C59 F24 176.1(9) . . . . ?
F23 C58 C59 F24 -1.2(14) . . . . ?
C57 C58 C59 C60 -4.1(15) . . . . ?
F23 C58 C59 C60 178.6(7) . . . . ?
C56 C55 C60 F25 -177.0(7) . . . . ?
C25 C55 C60 F25 3.5(11) . . . . ?
C56 C55 C60 C59 1.6(12) . . . . ?
C25 C55 C60 C59 -177.9(7) . . . . ?
C58 C59 C60 C55 1.5(14) . . . . ?
F24 C59 C60 C55 -178.8(8) . . . . ?
C58 C59 C60 F25 -179.9(8) . . . . ?
F24 C59 C60 F25 -0.2(12) . . . . ?
O2 C31 C61 C66 33.4(9) . . . . ?
C29 C31 C61 C66 -140.7(7) . . . . ?
O2 C31 C61 C62 -144.6(6) . . . . ?
C29 C31 C61 C62 41.3(10) . . . . ?
C66 C61 C62 F26 179.5(6) . . . . ?
C31 C61 C62 F26 -2.5(10) . . . . ?
C66 C61 C62 C63 0.1(10) . . . . ?
C31 C61 C62 C63 178.2(6) . . . . ?
F26 C62 C63 F27 1.2(10) . . . . ?
C61 C62 C63 F27 -179.4(6) . . . . ?
F26 C62 C63 C64 -179.0(7) . . . . ?
C61 C62 C63 C64 0.4(11) . . . . ?
F27 C63 C64 F28 0.5(12) . . . . ?
C62 C63 C64 F28 -179.3(6) . . . . ?
F27 C63 C64 C65 -179.8(7) . . . . ?
C62 C63 C64 C65 0.4(12) . . . . ?
F28 C64 C65 F29 1.0(12) . . . . ?
C63 C64 C65 F29 -178.6(7) . . . . ?
F28 C64 C65 C66 178.0(7) . . . . ?
C63 C64 C65 C66 -1.6(12) . . . . ?
F29 C65 C66 F30 -4.4(10) . . . . ?
C64 C65 C66 F30 178.6(7) . . . . ?
F29 C65 C66 C61 179.2(6) . . . . ?
C64 C65 C66 C61 2.2(12) . . . . ?
C62 C61 C66 F30 -177.7(6) . . . . ?
C31 C61 C66 F30 4.3(10) . . . . ?
C62 C61 C66 C65 -1.4(10) . . . . ?
C31 C61 C66 C65 -179.4(6) . . . . ?
O3 S1 C67 S1' -56.9(6) . . . . ?
C68 S1 C67 S1' 56.1(6) . . . . ?
O3 S1' C67 S1 64.8(6) . . . . ?
C68 S1' C67 S1 -77.4(8) . . . . ?
O3 S1' C68 S1 -62.7(10) . . . . ?
C67 S1' C68 S1 66.8(6) . . . . ?
O3 S1 C68 S1' 41.9(6) . . . . ?
C67 S1 C68 S1' -68.6(6) . . . . ?
O4 S2 C70 S2' -85.3(14) . . . . ?
C69 S2 C70 S2' 39(7) . . . . ?
O4' S2' C70 S2 84(2) . . . . ?
C69' S2' C70 S2 -31(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.955
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.076
####################################################################### 
# 
# 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_mo_40418a
_database_code_depnum_ccdc_archive 'CCDC 1060310'
_audit_update_record             
;
2015-04-19 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H23 Cu2 F35 N10 O2'
_chemical_formula_weight         1984.19

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   15.2047(18)
_cell_length_b                   23.710(3)
_cell_length_c                   25.959(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.577(2)
_cell_angle_gamma                90
_cell_volume                     9096.5(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9859
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.23

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             3920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.589
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55970
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.178
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             19798
_reflns_number_gt                12282
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.1030P)²+5.7645P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19798
_refine_ls_number_parameters     1212
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.2036
_refine_ls_wR_factor_gt          0.1866
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.500 1003.7 194.8
2 0.000 0.500 1.000 1003.0 194.9
_platon_squeeze_details          
; 
;

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.39672(3) 0.26734(2) 0.64838(2) 0.02869(13) Uani 1 1 d . . . . .
Cu2 Cu 0.63150(3) 0.03934(2) 0.66998(2) 0.04596(16) Uani 1 1 d . . . . .
N1 N 0.51824(18) 0.29456(13) 0.67715(12) 0.0313(7) Uani 1 1 d . . . . .
N2 N 0.37762(19) 0.32477(13) 0.59293(12) 0.0311(7) Uani 1 1 d . . . . .
N3 N 0.26983(18) 0.26317(12) 0.64477(11) 0.0265(6) Uani 1 1 d . . . . .
N4 N 0.41113(19) 0.18676(13) 0.67176(13) 0.0318(7) Uani 1 1 d . . . . .
N5 N 0.6172(2) 0.11788(15) 0.64737(15) 0.0413(8) Uani 1 1 d . . . . .
N6 N 0.7601(2) 0.04057(14) 0.67278(15) 0.0428(9) Uani 1 1 d . . . . .
N7 N 0.6490(2) -0.02663(15) 0.71231(17) 0.0491(9) Uani 1 1 d . . . . .
N8 N 0.6013(4) 0.0043(4) 0.5737(3) 0.113(2) Uani 1 1 d D . . . .
O1 O 0.45352(18) 0.26324(13) 0.76739(12) 0.0458(7) Uani 1 1 d . . . . .
O2 O 0.49709(19) 0.01574(14) 0.66416(13) 0.0515(8) Uani 1 1 d . . . . .
F1 F 0.65879(18) 0.17137(14) 0.78265(13) 0.0681(8) Uani 1 1 d . . . . .
F2 F 0.7743(2) 0.14538(18) 0.87512(15) 0.0978(12) Uani 1 1 d . . . . .
F3 F 0.7819(3) 0.2122(2) 0.96085(15) 0.135(2) Uani 1 1 d . . . . .
F4 F 0.6715(4) 0.3019(3) 0.95431(15) 0.1375(19) Uani 1 1 d . . . . .
F5 F 0.5526(3) 0.32700(17) 0.86203(14) 0.0898(11) Uani 1 1 d . . . . .
F6 F 0.52751(18) 0.46823(11) 0.60298(11) 0.0562(7) Uani 1 1 d . . . . .
F7 F 0.6460(2) 0.53799(11) 0.57439(13) 0.0655(8) Uani 1 1 d . . . . .
F8 F 0.78047(17) 0.49536(12) 0.53309(13) 0.0656(8) Uani 1 1 d . . . . .
F9 F 0.79922(19) 0.38265(13) 0.52514(14) 0.0757(9) Uani 1 1 d . . . . .
F10 F 0.68288(18) 0.31188(11) 0.55525(13) 0.0619(8) Uani 1 1 d . . . . .
F11 F 0.12161(17) 0.42333(11) 0.60393(11) 0.0546(7) Uani 1 1 d . . . . .
F12 F -0.02824(18) 0.46973(12) 0.54260(13) 0.0665(8) Uani 1 1 d . . . . .
F13 F -0.09787(18) 0.42897(14) 0.44453(13) 0.0753(9) Uani 1 1 d . . . . .
F14 F -0.01953(19) 0.33835(15) 0.40840(11) 0.0732(9) Uani 1 1 d . . . . .
F15 F 0.12879(17) 0.29115(12) 0.47018(10) 0.0533(7) Uani 1 1 d . . . . .
F16 F 0.2061(2) 0.07915(13) 0.70411(14) 0.0727(9) Uani 1 1 d . . . . .
F17 F 0.1257(2) 0.03340(15) 0.77528(17) 0.0955(12) Uani 1 1 d . . . . .
F18 F 0.1180(3) 0.0924(2) 0.86444(18) 0.1260(17) Uani 1 1 d . . . . .
F19 F 0.1851(4) 0.2006(2) 0.87790(18) 0.1368(19) Uani 1 1 d . . . . .
F20 F 0.2597(3) 0.24635(15) 0.80373(14) 0.0831(10) Uani 1 1 d . . . . .
F21 F 0.80779(18) 0.23414(11) 0.63335(11) 0.0533(6) Uani 1 1 d . . . . .
F22 F 0.90656(17) 0.29145(11) 0.57741(13) 0.0616(8) Uani 1 1 d . . . . .
F23 F 0.9655(2) 0.24023(14) 0.49892(14) 0.0774(9) Uani 1 1 d . . . . .
F24 F 0.9197(3) 0.13175(16) 0.47383(13) 0.0836(10) Uani 1 1 d . . . . .
F25 F 0.8146(2) 0.07473(12) 0.52591(12) 0.0657(8) Uani 1 1 d . . . . .
F26 F 0.9412(2) 0.01268(17) 0.81729(14) 0.0846(10) Uani 1 1 d . . . . .
F27 F 1.0979(2) -0.0350(2) 0.86620(16) 0.1118(16) Uani 1 1 d . . . . .
F28 F 1.1365(2) -0.1409(2) 0.8405(2) 0.1288(19) Uani 1 1 d . U . . .
F29 F 1.0136(3) -0.19976(18) 0.7663(2) 0.1336(19) Uani 1 1 d . U . . .
F30 F 0.8573(3) -0.15118(15) 0.7171(2) 0.0990(13) Uani 1 1 d . . . . .
F31 F 0.4374(2) -0.02352(18) 0.79110(13) 0.0875(11) Uani 1 1 d . . . . .
F32 F 0.2701(2) -0.04809(15) 0.80073(14) 0.0781(9) Uani 1 1 d . . . . .
F33 F 0.1430(2) -0.08007(19) 0.71451(18) 0.1075(13) Uani 1 1 d . . . . .
F34 F 0.1845(3) -0.0866(3) 0.61867(18) 0.141(2) Uani 1 1 d . . . . .
F35 F 0.3530(3) -0.06268(18) 0.60945(14) 0.0931(11) Uani 1 1 d . . . . .
C1 C 0.5341(2) 0.26310(18) 0.76883(16) 0.0368(9) Uani 1 1 d . . . . .
C2 C 0.5722(2) 0.28142(17) 0.72561(16) 0.0352(9) Uani 1 1 d . . . . .
C3 C 0.6625(3) 0.29878(19) 0.72784(16) 0.0403(10) Uani 1 1 d . . . . .
H3 H 0.7133 0.2937 0.7567 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6621(2) 0.32408(17) 0.68085(16) 0.0369(9) Uani 1 1 d . . . . .
H4 H 0.7128 0.3402 0.6708 0.044 Uiso 1 1 calc R U . . .
C5 C 0.5722(2) 0.32201(16) 0.64954(16) 0.0333(8) Uani 1 1 d . . . . .
C6 C 0.5363(2) 0.34933(16) 0.60051(15) 0.0324(8) Uani 1 1 d . . . . .
C7 C 0.4461(2) 0.35147(16) 0.57427(15) 0.0327(8) Uani 1 1 d . . . . .
C8 C 0.4043(3) 0.38353(19) 0.52852(16) 0.0396(9) Uani 1 1 d . . . . .
H8 H 0.4349 0.4047 0.5070 0.048 Uiso 1 1 calc R U . . .
C9 C 0.3140(2) 0.37853(17) 0.52108(15) 0.0369(9) Uani 1 1 d . . . . .
H9 H 0.2694 0.3957 0.4938 0.044 Uiso 1 1 calc R U . . .
C10 C 0.2981(2) 0.34194(16) 0.56273(15) 0.0323(8) Uani 1 1 d . . . . .
C11 C 0.2129(2) 0.32935(15) 0.57321(15) 0.0305(8) Uani 1 1 d . . . . .
C12 C 0.2014(2) 0.29453(16) 0.61379(15) 0.0295(8) Uani 1 1 d . . . . .
C13 C 0.1191(2) 0.28255(17) 0.63069(16) 0.0360(9) Uani 1 1 d . . . . .
H13 H 0.0612 0.2981 0.6156 0.043 Uiso 1 1 calc R U . . .
C14 C 0.1376(2) 0.24606(17) 0.67099(16) 0.0357(9) Uani 1 1 d . . . . .
H14 H 0.0968 0.2322 0.6906 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2326(2) 0.23189(16) 0.67875(15) 0.0313(8) Uani 1 1 d . . . . .
C16 C 0.2801(2) 0.19042(17) 0.71153(16) 0.0346(9) Uani 1 1 d . . . . .
C17 C 0.3653(2) 0.16873(17) 0.70797(16) 0.0339(8) Uani 1 1 d . . . . .
C18 C 0.4148(3) 0.12445(17) 0.73923(17) 0.0398(9) Uani 1 1 d . . . . .
H18 H 0.3978 0.1052 0.7675 0.048 Uiso 1 1 calc R U . . .
C19 C 0.4893(3) 0.11484(18) 0.72161(17) 0.0402(10) Uani 1 1 d . . . . .
H19 H 0.5359 0.0886 0.7357 0.048 Uiso 1 1 calc R U . . .
C20 C 0.4855(2) 0.15189(16) 0.67718(16) 0.0346(9) Uani 1 1 d . . . . .
C21 C 0.5426(2) 0.15305(16) 0.64221(17) 0.0360(9) Uani 1 1 d . . . . .
C22 C 0.5425(2) 0.19289(17) 0.60011(16) 0.0369(9) Uani 1 1 d . . . . .
H22 H 0.4971 0.2201 0.5867 0.044 Uiso 1 1 calc R U . . .
C23 C 0.6184(3) 0.18429(17) 0.58362(17) 0.0378(9) Uani 1 1 d . . . . .
H23 H 0.6369 0.2046 0.5564 0.045 Uiso 1 1 calc R U . . .
C24 C 0.6673(3) 0.13855(16) 0.61453(17) 0.0384(9) Uani 1 1 d . . . . .
C25 C 0.7541(2) 0.11970(17) 0.61331(17) 0.0379(9) Uani 1 1 d . . . . .
C26 C 0.8001(3) 0.07545(17) 0.64432(18) 0.0408(10) Uani 1 1 d . . . . .
C27 C 0.8957(3) 0.06164(19) 0.65311(19) 0.0467(11) Uani 1 1 d . . . . .
H27 H 0.9390 0.0793 0.6373 0.056 Uiso 1 1 calc R U . . .
C28 C 0.9106(3) 0.01875(19) 0.6882(2) 0.0476(11) Uani 1 1 d . . . . .
H28 H 0.9671 0.0009 0.7021 0.057 Uiso 1 1 calc R U . . .
C29 C 0.8257(3) 0.00475(18) 0.70083(18) 0.0440(10) Uani 1 1 d . . . . .
C30 C 0.8107(3) -0.03814(19) 0.7338(2) 0.0485(11) Uani 1 1 d . . . . .
C31 C 0.7230(3) -0.05430(19) 0.7392(2) 0.0489(11) Uani 1 1 d . . . . .
C32 C 0.6927(3) -0.0991(2) 0.7685(2) 0.0573(13) Uani 1 1 d . . . . .
H32 H 0.7303 -0.1254 0.7912 0.069 Uiso 1 1 calc R U . . .
C33 C 0.6005(3) -0.0970(2) 0.7578(2) 0.0538(12) Uani 1 1 d . . . . .
H33 H 0.5617 -0.1215 0.7712 0.065 Uiso 1 1 calc R U . . .
C34 C 0.5742(3) -0.05130(18) 0.7229(2) 0.0467(11) Uani 1 1 d . . . . .
C35 C 0.4929(3) -0.02596(19) 0.6947(2) 0.0474(11) Uani 1 1 d . . . . .
C36 C 0.6015(3) 0.2496(2) 0.82018(17) 0.0465(11) Uani 1 1 d . . . . .
C37 C 0.6590(3) 0.2040(2) 0.8248(2) 0.0538(13) Uani 1 1 d . . . . .
C38 C 0.7181(3) 0.1906(3) 0.8725(2) 0.0711(17) Uani 1 1 d . . . . .
C39 C 0.7223(4) 0.2241(3) 0.9145(2) 0.080(2) Uani 1 1 d . . . . .
C40 C 0.6675(5) 0.2693(3) 0.9119(2) 0.082(2) Uani 1 1 d . . . . .
C41 C 0.6067(4) 0.2817(3) 0.8644(2) 0.0619(14) Uani 1 1 d . . . . .
C42 C 0.6002(2) 0.38716(16) 0.57967(15) 0.0331(8) Uani 1 1 d . . . . .
C43 C 0.5932(3) 0.44534(18) 0.58336(17) 0.0398(9) Uani 1 1 d . . . . .
C44 C 0.6542(3) 0.48174(17) 0.56853(18) 0.0432(10) Uani 1 1 d . . . . .
C45 C 0.7229(3) 0.4606(2) 0.54895(19) 0.0479(11) Uani 1 1 d . . . . .
C46 C 0.7320(3) 0.4035(2) 0.54434(19) 0.0475(11) Uani 1 1 d . . . . .
C47 C 0.6712(3) 0.36741(18) 0.55995(18) 0.0424(10) Uani 1 1 d . . . . .
C48 C 0.1307(2) 0.35617(16) 0.53877(15) 0.0325(8) Uani 1 1 d . . . . .
C49 C 0.0884(3) 0.40173(17) 0.55611(17) 0.0383(9) Uani 1 1 d . . . . .
C50 C 0.0114(3) 0.42587(19) 0.5248(2) 0.0474(11) Uani 1 1 d . . . . .
C51 C -0.0244(3) 0.4047(2) 0.47467(19) 0.0486(12) Uani 1 1 d . . . . .
C52 C 0.0161(3) 0.3592(2) 0.45638(18) 0.0483(11) Uani 1 1 d . . . . .
C53 C 0.0918(3) 0.33584(18) 0.48904(16) 0.0389(9) Uani 1 1 d . . . . .
C54 C 0.2358(3) 0.16416(19) 0.75134(16) 0.0387(9) Uani 1 1 d . . . . .
C55 C 0.2014(3) 0.1100(2) 0.7464(2) 0.0495(11) Uani 1 1 d . . . . .
C56 C 0.1623(4) 0.0853(3) 0.7836(3) 0.0686(16) Uani 1 1 d . . . . .
C57 C 0.1575(4) 0.1160(3) 0.8282(3) 0.0798(19) Uani 1 1 d . . . . .
C58 C 0.1891(5) 0.1689(3) 0.8337(2) 0.0824(19) Uani 1 1 d . . . . .
C59 C 0.2269(4) 0.1931(2) 0.7956(2) 0.0571(13) Uani 1 1 d . . . . .
C60 C 0.8067(2) 0.15233(16) 0.58087(16) 0.0353(9) Uani 1 1 d . . . . .
C61 C 0.8316(2) 0.20810(18) 0.59296(17) 0.0372(9) Uani 1 1 d . . . . .
C62 C 0.8850(3) 0.23753(18) 0.56571(19) 0.0433(10) Uani 1 1 d . . . . .
C63 C 0.9142(3) 0.2115(2) 0.52622(19) 0.0470(11) Uani 1 1 d . . . . .
C64 C 0.8906(3) 0.1570(2) 0.51299(19) 0.0507(11) Uani 1 1 d . . . . .
C65 C 0.8368(3) 0.12841(18) 0.54005(18) 0.0441(10) Uani 1 1 d . . . . .
C66 C 0.8927(3) -0.0686(2) 0.7638(2) 0.0556(13) Uani 1 1 d . . . . .
C67 C 0.9570(3) -0.0385(3) 0.8045(2) 0.0619(15) Uani 1 1 d . . . . .
C68 C 1.0381(4) -0.0647(4) 0.8295(3) 0.085(2) Uani 1 1 d . . . . .
C69 C 1.0568(4) -0.1161(4) 0.8169(3) 0.091(3) Uani 1 1 d . . . . .
C70 C 0.9960(5) -0.1484(3) 0.7786(3) 0.084(2) Uani 1 1 d . . . . .
C71 C 0.9149(4) -0.1217(3) 0.7543(3) 0.0736(17) Uani 1 1 d . . . . .
C72 C 0.4015(3) -0.04373(19) 0.70015(19) 0.0460(10) Uani 1 1 d . . . . .
C73 C 0.3767(3) -0.0409(2) 0.7476(2) 0.0521(11) Uani 1 1 d . . . . .
C74 C 0.2897(3) -0.0527(2) 0.7527(2) 0.0571(13) Uani 1 1 d . . . . .
C75 C 0.2268(4) -0.0683(3) 0.7106(2) 0.0665(15) Uani 1 1 d . . . . .
C76 C 0.2478(4) -0.0722(3) 0.6615(3) 0.0818(19) Uani 1 1 d . . . . .
C77 C 0.3340(4) -0.0596(2) 0.6575(2) 0.0625(14) Uani 1 1 d . . . . .
C78 C 0.6130(12) -0.0175(7) 0.5305(5) 0.136(6) Uani 0.661(12) 1 d D . P A 1
C79 C 0.6225(15) -0.0505(9) 0.4788(7) 0.220(11) Uani 0.661(12) 1 d D . P A 1
H79A H 0.6091 -0.0905 0.4825 0.330 Uiso 0.661(12) 1 calc R U P A 1
H79B H 0.6844 -0.0464 0.4743 0.330 Uiso 0.661(12) 1 calc R U P A 1
H79C H 0.5798 -0.0348 0.4479 0.330 Uiso 0.661(12) 1 calc R U P A 1
C78' C 0.5901(13) 0.0406(8) 0.5418(7) 0.070(6) Uani 0.339(12) 1 d . . P A 2
C79' C 0.575(2) 0.0700(13) 0.4899(10) 0.134(12) Uani 0.339(12) 1 d . . P A 2
H79D H 0.6205 0.0575 0.4711 0.201 Uiso 0.339(12) 1 calc R U P A 2
H79E H 0.5802 0.1108 0.4957 0.201 Uiso 0.339(12) 1 calc R U P A 2
H79F H 0.5145 0.0610 0.4686 0.201 Uiso 0.339(12) 1 calc R U P A 2
C80 C 0.0775(5) 0.7037(3) 0.1445(2) 0.0749(16) Uani 1 1 d . . . . .
C81 C -0.0172(5) 0.6910(4) 0.1228(3) 0.114(3) Uani 1 1 d . . . . .
H81A H -0.0303 0.6928 0.0840 0.171 Uiso 1 1 calc R U . . .
H81B H -0.0547 0.7186 0.1359 0.171 Uiso 1 1 calc R U . . .
H81C H -0.0306 0.6531 0.1339 0.171 Uiso 1 1 calc R U . . .
N9 N 0.1497(4) 0.7131(3) 0.1602(3) 0.108(2) Uani 1 1 d . . . . .
C82 C 0.0679(4) 0.6666(3) 0.7557(3) 0.0755(17) Uani 1 1 d . . . . .
C83 C 0.1505(5) 0.6586(4) 0.7380(3) 0.108(3) Uani 1 1 d . . . . .
H83A H 0.1591 0.6183 0.7322 0.162 Uiso 1 1 calc R U . . .
H83B H 0.2019 0.6729 0.7650 0.162 Uiso 1 1 calc R U . . .
H83C H 0.1465 0.6792 0.7048 0.162 Uiso 1 1 calc R U . . .
N10 N 0.0044(4) 0.6727(3) 0.7678(3) 0.122(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 N3 1.912(3) . ?
Cu1 N1 1.934(3) . ?
Cu1 N2 1.953(3) . ?
Cu1 N4 2.001(3) . ?
Cu2 N7 1.894(4) . ?
Cu2 N6 1.940(3) . ?
Cu2 N5 1.949(3) . ?
Cu2 O2 2.090(3) . ?
Cu2 N8 2.572(8) . ?
N1 C2 1.367(5) . ?
N1 C5 1.373(5) . ?
N2 C10 1.341(4) . ?
N2 C7 1.399(5) . ?
N3 C15 1.372(5) . ?
N3 C12 1.375(4) . ?
N4 C17 1.364(5) . ?
N4 C20 1.381(5) . ?
N5 C24 1.361(5) . ?
N5 C21 1.390(5) . ?
N6 C26 1.345(5) . ?
N6 C29 1.380(5) . ?
N7 C31 1.347(5) . ?
N7 C34 1.363(5) . ?
N8 C78' 1.178(17) . ?
N8 C78 1.284(13) . ?
O1 C1 1.217(5) . ?
O2 C35 1.278(5) . ?
F1 C37 1.338(6) . ?
F2 C38 1.362(7) . ?
F3 C39 1.355(6) . ?
F4 C40 1.333(8) . ?
F5 C41 1.345(7) . ?
F6 C43 1.338(5) . ?
F7 C44 1.351(5) . ?
F8 C45 1.336(5) . ?
F9 C46 1.333(5) . ?
F10 C47 1.338(5) . ?
F11 C49 1.328(5) . ?
F12 C50 1.337(5) . ?
F13 C51 1.335(5) . ?
F14 C52 1.331(5) . ?
F15 C53 1.345(5) . ?
F16 C55 1.335(6) . ?
F17 C56 1.348(7) . ?
F18 C57 1.351(6) . ?
F19 C58 1.384(8) . ?
F20 C59 1.357(6) . ?
F21 C61 1.338(5) . ?
F22 C62 1.337(5) . ?
F23 C63 1.354(5) . ?
F24 C64 1.341(5) . ?
F25 C65 1.345(5) . ?
F26 C67 1.296(7) . ?
F27 C68 1.350(9) . ?
F28 C69 1.357(6) . ?
F29 C70 1.302(8) . ?
F30 C71 1.339(8) . ?
F31 C73 1.344(6) . ?
F32 C74 1.353(6) . ?
F33 C75 1.331(6) . ?
F34 C76 1.333(7) . ?
F35 C77 1.346(6) . ?
C1 C2 1.445(6) . ?
C1 C36 1.513(6) . ?
C2 C3 1.420(5) . ?
C3 C4 1.358(6) . ?
C4 C5 1.417(5) . ?
C5 C6 1.418(5) . ?
C6 C7 1.382(5) . ?
C6 C42 1.512(5) . ?
C7 C8 1.428(5) . ?
C8 C9 1.346(5) . ?
C9 C10 1.451(5) . ?
C10 C11 1.417(5) . ?
C11 C12 1.381(5) . ?
C11 C48 1.497(5) . ?
C12 C13 1.449(5) . ?
C13 C14 1.336(6) . ?
C14 C15 1.451(5) . ?
C15 C16 1.387(5) . ?
C16 C17 1.417(5) . ?
C16 C54 1.495(5) . ?
C17 C18 1.429(5) . ?
C18 C19 1.338(5) . ?
C19 C20 1.440(5) . ?
C20 C21 1.395(5) . ?
C21 C22 1.444(5) . ?
C22 C23 1.337(5) . ?
C23 C24 1.447(5) . ?
C24 C25 1.400(5) . ?
C25 C26 1.405(5) . ?
C25 C60 1.505(5) . ?
C26 C27 1.455(5) . ?
C27 C28 1.348(6) . ?
C28 C29 1.444(6) . ?
C29 C30 1.381(6) . ?
C30 C31 1.427(6) . ?
C30 C66 1.492(6) . ?
C31 C32 1.443(6) . ?
C32 C33 1.365(6) . ?
C33 C34 1.409(6) . ?
C34 C35 1.414(6) . ?
C35 C72 1.491(6) . ?
C36 C41 1.364(7) . ?
C36 C37 1.379(7) . ?
C37 C38 1.386(7) . ?
C38 C39 1.339(10) . ?
C39 C40 1.351(10) . ?
C40 C41 1.388(8) . ?
C42 C47 1.381(6) . ?
C42 C43 1.389(6) . ?
C43 C44 1.386(6) . ?
C44 C45 1.361(6) . ?
C45 C46 1.368(7) . ?
C46 C47 1.388(6) . ?
C48 C53 1.375(6) . ?
C48 C49 1.385(6) . ?
C49 C50 1.383(6) . ?
C50 C51 1.382(7) . ?
C51 C52 1.380(7) . ?
C52 C53 1.376(6) . ?
C54 C59 1.373(7) . ?
C54 C55 1.382(6) . ?
C55 C56 1.377(7) . ?
C56 C57 1.382(9) . ?
C57 C58 1.340(10) . ?
C58 C59 1.379(8) . ?
C60 C65 1.372(6) . ?
C60 C61 1.391(6) . ?
C61 C62 1.384(6) . ?
C62 C63 1.358(7) . ?
C63 C64 1.364(7) . ?
C64 C65 1.375(6) . ?
C66 C71 1.341(8) . ?
C66 C67 1.446(8) . ?
C67 C68 1.397(8) . ?
C68 C69 1.309(11) . ?
C69 C70 1.414(11) . ?
C70 C71 1.398(8) . ?
C72 C73 1.372(7) . ?
C72 C77 1.375(7) . ?
C73 C74 1.388(6) . ?
C74 C75 1.326(8) . ?
C75 C76 1.388(8) . ?
C76 C77 1.371(7) . ?
C78 C79 1.587(16) . ?
C78' C79' 1.49(3) . ?
C80 N9 1.101(8) . ?
C80 C81 1.449(9) . ?
C82 N10 1.093(8) . ?
C82 C83 1.448(9) . ?

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 N1 153.86(13) . . ?
N3 Cu1 N2 91.50(12) . . ?
N1 Cu1 N2 90.88(12) . . ?
N3 Cu1 N4 90.16(12) . . ?
N1 Cu1 N4 100.07(12) . . ?
N2 Cu1 N4 151.16(14) . . ?
N7 Cu2 N6 89.30(14) . . ?
N7 Cu2 N5 162.58(17) . . ?
N6 Cu2 N5 92.11(13) . . ?
N7 Cu2 O2 79.77(13) . . ?
N6 Cu2 O2 165.19(14) . . ?
N5 Cu2 O2 101.32(12) . . ?
N7 Cu2 N8 105.4(2) . . ?
N6 Cu2 N8 89.40(18) . . ?
N5 Cu2 N8 92.0(2) . . ?
O2 Cu2 N8 83.97(18) . . ?
C2 N1 C5 106.5(3) . . ?
C2 N1 Cu1 126.3(3) . . ?
C5 N1 Cu1 126.2(2) . . ?
C10 N2 C7 107.7(3) . . ?
C10 N2 Cu1 126.9(3) . . ?
C7 N2 Cu1 125.2(2) . . ?
C15 N3 C12 107.4(3) . . ?
C15 N3 Cu1 124.1(2) . . ?
C12 N3 Cu1 128.1(2) . . ?
C17 N4 C20 106.3(3) . . ?
C17 N4 Cu1 118.1(2) . . ?
C20 N4 Cu1 129.1(2) . . ?
C24 N5 C21 106.7(3) . . ?
C24 N5 Cu2 119.6(3) . . ?
C21 N5 Cu2 129.3(3) . . ?
C26 N6 C29 107.7(3) . . ?
C26 N6 Cu2 124.8(3) . . ?
C29 N6 Cu2 127.4(3) . . ?
C31 N7 C34 108.7(4) . . ?
C31 N7 Cu2 133.6(3) . . ?
C34 N7 Cu2 117.5(3) . . ?
C78' N8 Cu2 114.1(11) . . ?
C78 N8 Cu2 161.6(8) . . ?
C35 O2 Cu2 110.7(3) . . ?
O1 C1 C2 124.0(3) . . ?
O1 C1 C36 119.8(4) . . ?
C2 C1 C36 115.8(3) . . ?
N1 C2 C3 109.7(3) . . ?
N1 C2 C1 121.3(3) . . ?
C3 C2 C1 127.9(4) . . ?
C4 C3 C2 106.9(3) . . ?
C3 C4 C5 107.4(3) . . ?
N1 C5 C4 109.3(3) . . ?
N1 C5 C6 122.3(3) . . ?
C4 C5 C6 127.9(3) . . ?
C7 C6 C5 126.0(3) . . ?
C7 C6 C42 116.6(3) . . ?
C5 C6 C42 116.6(3) . . ?
C6 C7 N2 123.1(3) . . ?
C6 C7 C8 128.8(3) . . ?
N2 C7 C8 107.8(3) . . ?
C9 C8 C7 108.2(3) . . ?
C8 C9 C10 106.8(3) . . ?
N2 C10 C11 124.3(3) . . ?
N2 C10 C9 109.3(3) . . ?
C11 C10 C9 126.2(3) . . ?
C12 C11 C10 123.9(3) . . ?
C12 C11 C48 118.2(3) . . ?
C10 C11 C48 117.9(3) . . ?
N3 C12 C11 123.8(3) . . ?
N3 C12 C13 107.8(3) . . ?
C11 C12 C13 128.4(3) . . ?
C14 C13 C12 109.0(3) . . ?
C13 C14 C15 106.2(3) . . ?
N3 C15 C16 123.0(3) . . ?
N3 C15 C14 109.4(3) . . ?
C16 C15 C14 127.4(3) . . ?
C15 C16 C17 124.7(3) . . ?
C15 C16 C54 117.8(3) . . ?
C17 C16 C54 117.4(3) . . ?
N4 C17 C16 123.7(3) . . ?
N4 C17 C18 109.6(3) . . ?
C16 C17 C18 126.7(3) . . ?
C19 C18 C17 107.9(3) . . ?
C18 C19 C20 107.0(3) . . ?
N4 C20 C21 122.8(3) . . ?
N4 C20 C19 108.9(3) . . ?
C21 C20 C19 128.2(3) . . ?
N5 C21 C20 123.0(3) . . ?
N5 C21 C22 108.7(3) . . ?
C20 C21 C22 128.0(3) . . ?
C23 C22 C21 107.2(3) . . ?
C22 C23 C24 107.9(4) . . ?
N5 C24 C25 124.6(3) . . ?
N5 C24 C23 109.1(3) . . ?
C25 C24 C23 126.2(4) . . ?
C24 C25 C26 124.8(4) . . ?
C24 C25 C60 118.5(3) . . ?
C26 C25 C60 116.4(3) . . ?
N6 C26 C25 123.0(3) . . ?
N6 C26 C27 109.8(3) . . ?
C25 C26 C27 127.1(4) . . ?
C28 C27 C26 106.2(4) . . ?
C27 C28 C29 108.0(4) . . ?
N6 C29 C30 125.1(4) . . ?
N6 C29 C28 108.2(3) . . ?
C30 C29 C28 126.6(4) . . ?
C29 C30 C31 123.6(4) . . ?
C29 C30 C66 116.1(4) . . ?
C31 C30 C66 120.3(4) . . ?
N7 C31 C30 120.3(4) . . ?
N7 C31 C32 107.5(4) . . ?
C30 C31 C32 132.1(4) . . ?
C33 C32 C31 107.7(4) . . ?
C32 C33 C34 106.4(4) . . ?
N7 C34 C33 109.6(4) . . ?
N7 C34 C35 112.5(4) . . ?
C33 C34 C35 137.8(4) . . ?
O2 C35 C34 119.0(4) . . ?
O2 C35 C72 117.5(4) . . ?
C34 C35 C72 123.5(4) . . ?
C41 C36 C37 117.1(5) . . ?
C41 C36 C1 121.2(5) . . ?
C37 C36 C1 121.7(4) . . ?
F1 C37 C36 120.2(4) . . ?
F1 C37 C38 118.3(5) . . ?
C36 C37 C38 121.5(6) . . ?
C39 C38 F2 121.1(5) . . ?
C39 C38 C37 119.3(6) . . ?
F2 C38 C37 119.5(6) . . ?
C38 C39 C40 121.3(5) . . ?
C38 C39 F3 119.5(7) . . ?
C40 C39 F3 119.1(7) . . ?
F4 C40 C39 120.7(6) . . ?
F4 C40 C41 120.2(7) . . ?
C39 C40 C41 119.1(6) . . ?
F5 C41 C36 119.5(5) . . ?
F5 C41 C40 118.8(6) . . ?
C36 C41 C40 121.7(6) . . ?
C47 C42 C43 116.2(3) . . ?
C47 C42 C6 123.7(4) . . ?
C43 C42 C6 119.9(3) . . ?
F6 C43 C44 117.5(4) . . ?
F6 C43 C42 120.4(3) . . ?
C44 C43 C42 122.1(4) . . ?
F7 C44 C45 120.3(4) . . ?
F7 C44 C43 119.9(4) . . ?
C45 C44 C43 119.8(4) . . ?
F8 C45 C44 120.3(4) . . ?
F8 C45 C46 119.8(4) . . ?
C44 C45 C46 119.9(4) . . ?
F9 C46 C45 120.1(4) . . ?
F9 C46 C47 120.1(4) . . ?
C45 C46 C47 119.8(4) . . ?
F10 C47 C42 120.0(4) . . ?
F10 C47 C46 118.0(4) . . ?
C42 C47 C46 122.1(4) . . ?
C53 C48 C49 116.6(3) . . ?
C53 C48 C11 121.8(3) . . ?
C49 C48 C11 121.5(3) . . ?
F11 C49 C50 118.3(4) . . ?
F11 C49 C48 120.0(3) . . ?
C50 C49 C48 121.7(4) . . ?
F12 C50 C51 119.9(4) . . ?
F12 C50 C49 120.4(4) . . ?
C51 C50 C49 119.6(4) . . ?
F13 C51 C52 121.0(4) . . ?
F13 C51 C50 119.0(4) . . ?
C52 C51 C50 120.0(4) . . ?
F14 C52 C53 121.7(4) . . ?
F14 C52 C51 119.7(4) . . ?
C53 C52 C51 118.6(4) . . ?
F15 C53 C48 119.6(3) . . ?
F15 C53 C52 117.0(4) . . ?
C48 C53 C52 123.4(4) . . ?
C59 C54 C55 115.5(4) . . ?
C59 C54 C16 121.4(4) . . ?
C55 C54 C16 123.1(4) . . ?
F16 C55 C56 117.4(5) . . ?
F16 C55 C54 119.5(4) . . ?
C56 C55 C54 123.1(5) . . ?
F17 C56 C55 120.3(6) . . ?
F17 C56 C57 120.9(5) . . ?
C55 C56 C57 118.7(6) . . ?
C58 C57 F18 121.3(7) . . ?
C58 C57 C56 119.6(5) . . ?
F18 C57 C56 119.0(7) . . ?
C57 C58 C59 120.7(6) . . ?
C57 C58 F19 120.9(6) . . ?
C59 C58 F19 118.4(7) . . ?
F20 C59 C54 119.3(4) . . ?
F20 C59 C58 118.4(5) . . ?
C54 C59 C58 122.2(5) . . ?
C65 C60 C61 116.4(4) . . ?
C65 C60 C25 122.5(4) . . ?
C61 C60 C25 121.0(4) . . ?
F21 C61 C62 117.8(4) . . ?
F21 C61 C60 120.4(4) . . ?
C62 C61 C60 121.7(4) . . ?
F22 C62 C63 120.0(4) . . ?
F22 C62 C61 120.5(4) . . ?
C63 C62 C61 119.5(4) . . ?
F23 C63 C62 119.8(4) . . ?
F23 C63 C64 119.7(4) . . ?
C62 C63 C64 120.5(4) . . ?
F24 C64 C63 120.0(4) . . ?
F24 C64 C65 120.6(4) . . ?
C63 C64 C65 119.4(4) . . ?
F25 C65 C60 119.6(4) . . ?
F25 C65 C64 117.9(4) . . ?
C60 C65 C64 122.5(4) . . ?
C71 C66 C67 116.1(5) . . ?
C71 C66 C30 124.9(6) . . ?
C67 C66 C30 118.8(4) . . ?
F26 C67 C68 119.6(6) . . ?
F26 C67 C66 121.0(4) . . ?
C68 C67 C66 119.4(6) . . ?
C69 C68 F27 120.8(6) . . ?
C69 C68 C67 121.2(7) . . ?
F27 C68 C67 118.1(7) . . ?
C68 C69 F28 120.9(9) . . ?
C68 C69 C70 122.3(6) . . ?
F28 C69 C70 116.7(7) . . ?
F29 C70 C71 121.5(8) . . ?
F29 C70 C69 122.8(6) . . ?
C71 C70 C69 115.7(6) . . ?
F30 C71 C66 118.3(5) . . ?
F30 C71 C70 116.5(6) . . ?
C66 C71 C70 125.2(7) . . ?
C73 C72 C77 115.3(4) . . ?
C73 C72 C35 122.0(4) . . ?
C77 C72 C35 122.5(4) . . ?
F31 C73 C72 119.4(4) . . ?
F31 C73 C74 117.6(5) . . ?
C72 C73 C74 123.0(5) . . ?
C75 C74 F32 120.7(4) . . ?
C75 C74 C73 119.8(5) . . ?
F32 C74 C73 119.5(5) . . ?
C74 C75 F33 120.9(5) . . ?
C74 C75 C76 119.9(5) . . ?
F33 C75 C76 119.2(5) . . ?
F34 C76 C77 120.5(6) . . ?
F34 C76 C75 120.4(5) . . ?
C77 C76 C75 119.1(5) . . ?
F35 C77 C76 118.4(5) . . ?
F35 C77 C72 118.6(4) . . ?
C76 C77 C72 123.0(5) . . ?
N8 C78 C79 173.8(18) . . ?
N8 C78' C79' 161(2) . . ?
N9 C80 C81 179.0(9) . . ?
N10 C82 C83 178.3(9) . . ?

_refine_diff_density_max         0.762
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.084

_shelxl_version_number           2013-2



####################################################################### 
# 
# 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_140128d
_database_code_depnum_ccdc_archive 'CCDC 1060311'
_audit_update_record             
;
2015-04-19 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H24 Cl8 Cu2 F40 N8 O2'
_chemical_formula_weight         2443.87

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   P2(1)/c

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

_cell_length_a                   17.0506(17)
_cell_length_b                   14.6158(13)
_cell_length_c                   23.435(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 129.005(2)
_cell_angle_gamma                90.00
_cell_volume                     4538.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1172
_cell_measurement_theta_min      2.7720
_cell_measurement_theta_max      18.2320

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2404
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7625
_exptl_absorpt_correction_T_max  0.8699
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7991
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2732
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         25.02
_reflns_number_total             7991
_reflns_number_gt                2524
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0941P)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         7991
_refine_ls_number_parameters     686
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2788
_refine_ls_R_factor_gt           0.1071
_refine_ls_wR_factor_ref         0.3196
_refine_ls_wR_factor_gt          0.2203
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.63256(10) 0.54184(10) 0.67113(8) 0.0501(5) Uani 1 1 d . . .
Cl1 Cl 0.5012(4) 0.0385(3) 0.6469(3) 0.1193(16) Uani 1 1 d . . .
Cl2 Cl 0.3530(5) 0.1220(4) 0.6514(4) 0.167(2) Uani 1 1 d . . .
Cl3 Cl 0.2324(6) 0.1579(5) 0.4331(4) 0.204(3) Uani 1 1 d . . .
Cl4 Cl 0.3791(6) 0.0771(7) 0.4263(5) 0.246(4) Uani 1 1 d . . .
F1 F 0.4357(5) 0.7662(5) 0.6978(4) 0.075(2) Uani 1 1 d . . .
F2 F 0.2930(6) 0.8832(5) 0.6611(4) 0.092(3) Uani 1 1 d . . .
F3 F 0.1820(5) 0.9674(5) 0.5282(4) 0.098(3) Uani 1 1 d . . .
F4 F 0.2266(6) 0.9417(6) 0.4386(4) 0.090(3) Uani 1 1 d . . .
F5 F 0.3766(6) 0.8300(5) 0.4768(4) 0.077(2) Uani 1 1 d . . .
F6 F 0.9310(5) 0.8020(5) 0.7965(4) 0.076(2) Uani 1 1 d . . .
F7 F 1.0898(6) 0.8942(5) 0.9114(5) 0.091(3) Uani 1 1 d . . .
F8 F 1.1739(6) 0.8430(6) 1.0491(5) 0.102(3) Uani 1 1 d . . .
F9 F 1.0947(6) 0.7012(6) 1.0729(5) 0.102(3) Uani 1 1 d . . .
F10 F 0.9345(6) 0.6098(6) 0.9588(4) 0.088(2) Uani 1 1 d . . .
F11 F 0.8634(5) 0.3068(5) 0.6743(4) 0.069(2) Uani 1 1 d . . .
F12 F 0.9497(6) 0.1464(6) 0.6895(5) 0.095(3) Uani 1 1 d . . .
F13 F 0.9212(6) 0.0014(6) 0.7453(5) 0.107(3) Uani 1 1 d . . .
F14 F 0.8110(6) 0.0196(6) 0.7919(5) 0.098(3) Uani 1 1 d . . .
F15 F 0.7316(5) 0.1824(5) 0.7840(4) 0.077(2) Uani 1 1 d . . .
F16 F 0.2986(5) 0.3832(5) 0.4585(4) 0.079(2) Uani 1 1 d . . .
F17 F 0.1005(6) 0.3509(6) 0.3719(5) 0.104(3) Uani 1 1 d . . .
F18 F -0.0034(6) 0.3754(7) 0.4229(5) 0.116(3) Uani 1 1 d . . .
F19 F 0.0922(5) 0.4369(6) 0.5599(4) 0.103(3) Uani 1 1 d . . .
F20 F 0.2895(5) 0.4715(5) 0.6477(4) 0.074(2) Uani 1 1 d . . .
N1 N 0.5287(7) 0.5843(7) 0.5701(5) 0.050(3) Uani 1 1 d . . .
N2 N 0.6601(7) 0.6652(6) 0.7033(5) 0.050(3) Uani 1 1 d . . .
N3 N 0.7692(7) 0.5029(7) 0.7491(5) 0.049(3) Uani 1 1 d . . .
N4 N 0.5842(7) 0.4189(7) 0.6584(5) 0.054(3) Uani 1 1 d . . .
O1 O 0.4363(6) 0.5298(6) 0.6391(4) 0.060(2) Uani 1 1 d . . .
C1 C 0.4763(8) 0.5347(8) 0.5049(7) 0.051(3) Uani 1 1 d . . .
C2 C 0.3726(8) 0.5635(8) 0.4556(7) 0.051(3) Uani 1 1 d . . .
H2 H 0.3213 0.5379 0.4102 0.062 Uiso 1 1 calc R . .
C3 C 0.3639(9) 0.6347(8) 0.4876(7) 0.054(3) Uani 1 1 d . . .
H3 H 0.3055 0.6682 0.4678 0.065 Uiso 1 1 calc R . .
C4 C 0.4604(9) 0.6497(8) 0.5575(7) 0.048(3) Uani 1 1 d . . .
C5 C 0.4909(9) 0.7203(8) 0.6088(7) 0.054(3) Uani 1 1 d . . .
C6 C 0.5855(10) 0.7320(8) 0.6739(7) 0.050(3) Uani 1 1 d . . .
C7 C 0.6324(10) 0.8128(9) 0.7210(7) 0.060(4) Uani 1 1 d . . .
H7 H 0.6008 0.8682 0.7142 0.072 Uiso 1 1 calc R . .
C8 C 0.7305(9) 0.7920(8) 0.7764(7) 0.053(3) Uani 1 1 d . . .
H8 H 0.7783 0.8303 0.8148 0.064 Uiso 1 1 calc R . .
C9 C 0.7463(9) 0.7024(9) 0.7651(7) 0.053(3) Uani 1 1 d . . .
C10 C 0.8354(9) 0.6514(8) 0.8097(7) 0.053(3) Uani 1 1 d . . .
C11 C 0.8487(9) 0.5587(8) 0.8014(7) 0.049(3) Uani 1 1 d . . .
C12 C 0.9366(9) 0.5026(9) 0.8415(7) 0.059(3) Uani 1 1 d . . .
H12 H 1.0012 0.5228 0.8801 0.071 Uiso 1 1 calc R . .
C13 C 0.9136(9) 0.4183(9) 0.8164(7) 0.059(3) Uani 1 1 d . . .
H13 H 0.9578 0.3692 0.8326 0.071 Uiso 1 1 calc R . .
C14 C 0.8059(9) 0.4176(9) 0.7587(7) 0.054(3) Uani 1 1 d . . .
C15 C 0.7483(8) 0.3415(8) 0.7192(6) 0.049(3) Uani 1 1 d . . .
C16 C 0.6383(9) 0.3416(8) 0.6721(6) 0.046(3) Uani 1 1 d . . .
C17 C 0.5721(9) 0.2663(8) 0.6328(7) 0.058(3) Uani 1 1 d . . .
H17 H 0.5896 0.2077 0.6291 0.070 Uiso 1 1 calc R . .
C18 C 0.4755(9) 0.2986(9) 0.6011(7) 0.061(4) Uani 1 1 d . . .
H18 H 0.4159 0.2649 0.5737 0.073 Uiso 1 1 calc R . .
C19 C 0.4856(9) 0.3911(9) 0.6185(6) 0.052(3) Uani 1 1 d . . .
C20 C 0.4118(9) 0.7904(8) 0.5879(7) 0.054(3) Uani 1 1 d . . .
C21 C 0.3864(10) 0.8062(9) 0.6323(8) 0.060(4) Uani 1 1 d . . .
C22 C 0.3120(10) 0.8689(9) 0.6138(9) 0.063(4) Uani 1 1 d . . .
C23 C 0.2591(10) 0.9117(10) 0.5495(9) 0.068(4) Uani 1 1 d . . .
C24 C 0.2761(10) 0.8988(9) 0.5005(9) 0.066(4) Uani 1 1 d . . .
C25 C 0.3557(10) 0.8400(9) 0.5241(8) 0.059(4) Uani 1 1 d . . .
C26 C 0.9281(9) 0.7005(9) 0.8742(8) 0.057(3) Uani 1 1 d . . .
C27 C 0.9709(10) 0.7766(9) 0.8636(8) 0.056(3) Uani 1 1 d . . .
C28 C 1.0529(11) 0.8225(10) 0.9238(10) 0.064(4) Uani 1 1 d . . .
C29 C 1.0943(11) 0.7967(11) 0.9911(10) 0.074(4) Uani 1 1 d . . .
C30 C 1.0549(11) 0.7264(10) 1.0042(9) 0.069(4) Uani 1 1 d . . .
C31 C 0.9716(10) 0.6775(10) 0.9457(9) 0.065(4) Uani 1 1 d . . .
C32 C 0.7957(9) 0.2504(9) 0.7295(7) 0.055(3) Uani 1 1 d . . .
C33 C 0.8511(9) 0.2375(9) 0.7069(7) 0.059(3) Uani 1 1 d . . .
C34 C 0.8925(10) 0.1539(10) 0.7106(7) 0.063(4) Uani 1 1 d . . .
C35 C 0.8808(10) 0.0830(10) 0.7385(8) 0.067(4) Uani 1 1 d . . .
C36 C 0.8246(10) 0.0924(10) 0.7633(7) 0.064(4) Uani 1 1 d . . .
C37 C 0.7826(9) 0.1764(10) 0.7579(7) 0.059(3) Uani 1 1 d . . .
C38 C 0.4127(8) 0.4563(9) 0.6074(7) 0.053(3) Uani 1 1 d . . .
C39 C 0.3039(9) 0.4286(9) 0.5588(8) 0.062(4) Uani 1 1 d . . .
C40 C 0.2516(10) 0.3964(9) 0.4877(8) 0.065(4) Uani 1 1 d . . .
C41 C 0.1474(11) 0.3772(10) 0.4412(9) 0.079(4) Uani 1 1 d . . .
C42 C 0.0971(11) 0.3952(11) 0.4668(10) 0.087(5) Uani 1 1 d . . .
C43 C 0.1438(10) 0.4219(10) 0.5352(9) 0.063(4) Uani 1 1 d . . .
C44 C 0.2453(10) 0.4423(9) 0.5794(8) 0.063(4) Uani 1 1 d . . .
C45 C 0.4781(13) 0.0940(12) 0.6986(9) 0.117(6) Uani 1 1 d . . .
H45A H 0.5180 0.1496 0.7178 0.140 Uiso 1 1 calc R . .
H45B H 0.5001 0.0556 0.7400 0.140 Uiso 1 1 calc R . .
C46 C 0.2924(19) 0.1626(14) 0.3958(12) 0.159(9) Uani 1 1 d . . .
H46A H 0.2423 0.1588 0.3428 0.191 Uiso 1 1 calc R . .
H46B H 0.3261 0.2212 0.4078 0.191 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 N2 1.896(9) . ?
Cu1 N4 1.920(10) . ?
Cu1 N3 1.932(9) . ?
Cu1 N1 1.962(10) . ?
Cl1 C45 1.698(17) . ?
Cl2 C45 1.724(17) . ?
Cl3 C46 1.715(18) . ?
Cl4 C46 1.71(2) . ?
F1 C21 1.333(13) . ?
F2 C22 1.354(14) . ?
F3 C23 1.347(13) . ?
F4 C24 1.294(14) . ?
F5 C25 1.368(13) . ?
F6 C27 1.315(14) . ?
F7 C28 1.345(15) . ?
F8 C29 1.351(15) . ?
F9 C30 1.348(15) . ?
F10 C31 1.311(15) . ?
F11 C33 1.361(13) . ?
F12 C34 1.347(14) . ?
F13 C35 1.336(14) . ?
F14 C36 1.354(14) . ?
F15 C37 1.345(13) . ?
F16 C40 1.355(13) . ?
F17 C41 1.338(15) . ?
F18 C42 1.364(15) . ?
F19 C43 1.339(13) . ?
F20 C44 1.339(14) . ?
N1 C4 1.386(13) . ?
N1 C1 1.393(14) . ?
N2 C9 1.369(14) . ?
N2 C6 1.393(13) . ?
N3 C14 1.350(14) . ?
N3 C11 1.383(13) . ?
N4 C16 1.364(13) . ?
N4 C19 1.374(13) . ?
O1 C38 1.221(13) . ?
C1 C1 1.40(2) 3_666 ?
C1 C2 1.438(15) . ?
C2 C3 1.344(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.431(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.411(15) . ?
C5 C6 1.364(15) . ?
C5 C20 1.508(15) . ?
C6 C7 1.464(15) . ?
C7 C8 1.357(15) . ?
C7 H7 0.9300 . ?
C8 C9 1.396(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.399(16) . ?
C10 C11 1.406(15) . ?
C10 C26 1.513(16) . ?
C11 C12 1.425(15) . ?
C12 C13 1.315(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.441(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(15) . ?
C15 C16 1.459(15) . ?
C15 C32 1.497(15) . ?
C16 C17 1.422(15) . ?
C17 C18 1.396(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(16) . ?
C18 H18 0.9300 . ?
C19 C38 1.454(16) . ?
C20 C25 1.371(16) . ?
C20 C21 1.375(16) . ?
C21 C22 1.394(16) . ?
C22 C23 1.329(17) . ?
C23 C24 1.361(18) . ?
C24 C25 1.394(17) . ?
C26 C31 1.380(17) . ?
C26 C27 1.435(16) . ?
C27 C28 1.382(17) . ?
C28 C29 1.314(18) . ?
C29 C30 1.364(19) . ?
C30 C31 1.398(18) . ?
C32 C33 1.356(16) . ?
C32 C37 1.360(16) . ?
C33 C34 1.386(16) . ?
C34 C35 1.306(17) . ?
C35 C36 1.405(17) . ?
C36 C37 1.387(16) . ?
C38 C39 1.498(15) . ?
C39 C44 1.371(16) . ?
C39 C40 1.387(17) . ?
C40 C41 1.409(18) . ?
C41 C42 1.35(2) . ?
C42 C43 1.324(18) . ?
C43 C44 1.378(17) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?

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
N2 Cu1 N4 157.8(4) . . ?
N2 Cu1 N3 93.1(4) . . ?
N4 Cu1 N3 90.9(4) . . ?
N2 Cu1 N1 89.3(4) . . ?
N4 Cu1 N1 97.8(4) . . ?
N3 Cu1 N1 150.5(4) . . ?
C4 N1 C1 104.6(9) . . ?
C4 N1 Cu1 118.3(8) . . ?
C1 N1 Cu1 128.9(8) . . ?
C9 N2 C6 106.5(10) . . ?
C9 N2 Cu1 129.1(8) . . ?
C6 N2 Cu1 123.3(8) . . ?
C14 N3 C11 107.7(10) . . ?
C14 N3 Cu1 125.9(8) . . ?
C11 N3 Cu1 126.2(8) . . ?
C16 N4 C19 105.7(10) . . ?
C16 N4 Cu1 125.3(8) . . ?
C19 N4 Cu1 127.2(8) . . ?
N1 C1 C1 121.2(14) . 3_666 ?
N1 C1 C2 110.1(10) . . ?
C1 C1 C2 128.6(15) 3_666 . ?
C3 C2 C1 106.9(11) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
C2 C3 C4 107.8(11) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
N1 C4 C5 120.9(11) . . ?
N1 C4 C3 110.2(11) . . ?
C5 C4 C3 128.9(11) . . ?
C6 C5 C4 125.8(11) . . ?
C6 C5 C20 117.6(11) . . ?
C4 C5 C20 116.5(11) . . ?
C5 C6 N2 122.3(11) . . ?
C5 C6 C7 130.2(12) . . ?
N2 C6 C7 107.2(11) . . ?
C8 C7 C6 107.5(11) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
C7 C8 C9 107.3(11) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C8 111.5(11) . . ?
N2 C9 C10 121.1(11) . . ?
C8 C9 C10 127.4(12) . . ?
C9 C10 C11 127.1(12) . . ?
C9 C10 C26 116.9(11) . . ?
C11 C10 C26 115.9(11) . . ?
N3 C11 C10 122.5(11) . . ?
N3 C11 C12 106.4(10) . . ?
C10 C11 C12 131.1(12) . . ?
C13 C12 C11 110.6(12) . . ?
C13 C12 H12 124.7 . . ?
C11 C12 H12 124.7 . . ?
C12 C13 C14 105.7(11) . . ?
C12 C13 H13 127.1 . . ?
C14 C13 H13 127.1 . . ?
N3 C14 C15 124.9(11) . . ?
N3 C14 C13 109.5(11) . . ?
C15 C14 C13 125.7(12) . . ?
C14 C15 C16 122.7(11) . . ?
C14 C15 C32 121.5(11) . . ?
C16 C15 C32 115.4(10) . . ?
N4 C16 C17 110.2(10) . . ?
N4 C16 C15 122.4(10) . . ?
C17 C16 C15 127.4(11) . . ?
C18 C17 C16 105.9(11) . . ?
C18 C17 H17 127.1 . . ?
C16 C17 H17 127.1 . . ?
C19 C18 C17 106.6(11) . . ?
C19 C18 H18 126.7 . . ?
C17 C18 H18 126.7 . . ?
N4 C19 C18 111.1(10) . . ?
N4 C19 C38 118.0(11) . . ?
C18 C19 C38 130.6(11) . . ?
C25 C20 C21 113.7(12) . . ?
C25 C20 C5 125.4(11) . . ?
C21 C20 C5 120.8(12) . . ?
F1 C21 C20 121.8(12) . . ?
F1 C21 C22 116.0(12) . . ?
C20 C21 C22 122.2(13) . . ?
C23 C22 F2 121.0(13) . . ?
C23 C22 C21 119.9(13) . . ?
F2 C22 C21 119.1(14) . . ?
C22 C23 F3 120.8(14) . . ?
C22 C23 C24 122.5(13) . . ?
F3 C23 C24 116.6(15) . . ?
F4 C24 C23 123.0(13) . . ?
F4 C24 C25 121.8(14) . . ?
C23 C24 C25 115.1(14) . . ?
F5 C25 C20 118.0(11) . . ?
F5 C25 C24 115.5(13) . . ?
C20 C25 C24 126.5(13) . . ?
C31 C26 C27 117.0(13) . . ?
C31 C26 C10 121.5(12) . . ?
C27 C26 C10 121.4(13) . . ?
F6 C27 C28 120.9(13) . . ?
F6 C27 C26 119.3(13) . . ?
C28 C27 C26 119.9(13) . . ?
C29 C28 F7 120.8(15) . . ?
C29 C28 C27 121.3(15) . . ?
F7 C28 C27 117.9(14) . . ?
C28 C29 F8 120.3(16) . . ?
C28 C29 C30 121.2(15) . . ?
F8 C29 C30 118.5(16) . . ?
F9 C30 C29 121.7(15) . . ?
F9 C30 C31 118.0(15) . . ?
C29 C30 C31 120.3(15) . . ?
F10 C31 C26 119.9(13) . . ?
F10 C31 C30 119.8(14) . . ?
C26 C31 C30 120.3(15) . . ?
C33 C32 C37 116.8(12) . . ?
C33 C32 C15 120.0(12) . . ?
C37 C32 C15 123.1(11) . . ?
C32 C33 F11 120.4(11) . . ?
C32 C33 C34 123.3(13) . . ?
F11 C33 C34 116.1(11) . . ?
C35 C34 F12 119.5(12) . . ?
C35 C34 C33 120.0(13) . . ?
F12 C34 C33 120.3(13) . . ?
C34 C35 F13 122.6(13) . . ?
C34 C35 C36 119.2(13) . . ?
F13 C35 C36 118.2(13) . . ?
F14 C36 C37 120.1(12) . . ?
F14 C36 C35 120.2(13) . . ?
C37 C36 C35 119.8(13) . . ?
F15 C37 C32 121.7(12) . . ?
F15 C37 C36 117.4(12) . . ?
C32 C37 C36 120.9(12) . . ?
O1 C38 C19 123.4(11) . . ?
O1 C38 C39 118.5(11) . . ?
C19 C38 C39 117.9(12) . . ?
C44 C39 C40 114.4(12) . . ?
C44 C39 C38 121.4(13) . . ?
C40 C39 C38 123.9(11) . . ?
F16 C40 C39 121.2(11) . . ?
F16 C40 C41 116.1(13) . . ?
C39 C40 C41 122.7(12) . . ?
F17 C41 C42 122.4(15) . . ?
F17 C41 C40 119.7(14) . . ?
C42 C41 C40 117.6(15) . . ?
C43 C42 C41 122.1(14) . . ?
C43 C42 F18 119.2(16) . . ?
C41 C42 F18 118.3(17) . . ?
C42 C43 F19 120.9(13) . . ?
C42 C43 C44 119.2(12) . . ?
F19 C43 C44 119.7(14) . . ?
F20 C44 C39 118.8(12) . . ?
F20 C44 C43 117.6(11) . . ?
C39 C44 C43 123.5(14) . . ?
Cl1 C45 Cl2 113.9(10) . . ?
Cl1 C45 H45A 108.8 . . ?
Cl2 C45 H45A 108.8 . . ?
Cl1 C45 H45B 108.8 . . ?
Cl2 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
Cl4 C46 Cl3 113.3(11) . . ?
Cl4 C46 H46A 108.9 . . ?
Cl3 C46 H46A 108.9 . . ?
Cl4 C46 H46B 108.9 . . ?
Cl3 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 N1 C4 -47.0(8) . . . . ?
N4 Cu1 N1 C4 112.0(8) . . . . ?
N3 Cu1 N1 C4 -142.1(9) . . . . ?
N2 Cu1 N1 C1 169.7(9) . . . . ?
N4 Cu1 N1 C1 -31.4(9) . . . . ?
N3 Cu1 N1 C1 74.6(12) . . . . ?
N4 Cu1 N2 C9 94.4(14) . . . . ?
N3 Cu1 N2 C9 -5.7(10) . . . . ?
N1 Cu1 N2 C9 -156.3(10) . . . . ?
N4 Cu1 N2 C6 -71.8(15) . . . . ?
N3 Cu1 N2 C6 -171.9(9) . . . . ?
N1 Cu1 N2 C6 37.5(9) . . . . ?
N2 Cu1 N3 C14 -177.6(10) . . . . ?
N4 Cu1 N3 C14 24.2(10) . . . . ?
N1 Cu1 N3 C14 -83.4(12) . . . . ?
N2 Cu1 N3 C11 -3.4(9) . . . . ?
N4 Cu1 N3 C11 -161.6(9) . . . . ?
N1 Cu1 N3 C11 90.7(12) . . . . ?
N2 Cu1 N4 C16 -130.0(11) . . . . ?
N3 Cu1 N4 C16 -29.5(9) . . . . ?
N1 Cu1 N4 C16 122.2(9) . . . . ?
N2 Cu1 N4 C19 67.1(15) . . . . ?
N3 Cu1 N4 C19 167.6(9) . . . . ?
N1 Cu1 N4 C19 -40.7(10) . . . . ?
C4 N1 C1 C1 175.9(13) . . . 3_666 ?
Cu1 N1 C1 C1 -37.0(18) . . . 3_666 ?
C4 N1 C1 C2 -6.4(12) . . . . ?
Cu1 N1 C1 C2 140.7(8) . . . . ?
N1 C1 C2 C3 5.0(13) . . . . ?
C1 C1 C2 C3 -177.5(15) 3_666 . . . ?
C1 C2 C3 C4 -1.5(13) . . . . ?
C1 N1 C4 C5 -172.3(10) . . . . ?
Cu1 N1 C4 C5 36.5(13) . . . . ?
C1 N1 C4 C3 5.5(12) . . . . ?
Cu1 N1 C4 C3 -145.8(8) . . . . ?
C2 C3 C4 N1 -2.6(13) . . . . ?
C2 C3 C4 C5 174.9(11) . . . . ?
N1 C4 C5 C6 -0.8(18) . . . . ?
C3 C4 C5 C6 -178.0(12) . . . . ?
N1 C4 C5 C20 177.1(10) . . . . ?
C3 C4 C5 C20 -0.1(17) . . . . ?
C4 C5 C6 N2 -11.4(19) . . . . ?
C20 C5 C6 N2 170.7(10) . . . . ?
C4 C5 C6 C7 161.7(11) . . . . ?
C20 C5 C6 C7 -16.2(19) . . . . ?
C9 N2 C6 C5 175.4(11) . . . . ?
Cu1 N2 C6 C5 -15.7(15) . . . . ?
C9 N2 C6 C7 0.9(12) . . . . ?
Cu1 N2 C6 C7 169.8(7) . . . . ?
C5 C6 C7 C8 -174.8(12) . . . . ?
N2 C6 C7 C8 -1.0(13) . . . . ?
C6 C7 C8 C9 0.6(13) . . . . ?
C6 N2 C9 C8 -0.6(13) . . . . ?
Cu1 N2 C9 C8 -168.6(8) . . . . ?
C6 N2 C9 C10 177.5(11) . . . . ?
Cu1 N2 C9 C10 9.5(16) . . . . ?
C7 C8 C9 N2 0.0(14) . . . . ?
C7 C8 C9 C10 -178.0(12) . . . . ?
N2 C9 C10 C11 -3.6(19) . . . . ?
C8 C9 C10 C11 174.2(12) . . . . ?
N2 C9 C10 C26 176.5(11) . . . . ?
C8 C9 C10 C26 -5.7(19) . . . . ?
C14 N3 C11 C10 -176.1(11) . . . . ?
Cu1 N3 C11 C10 8.9(16) . . . . ?
C14 N3 C11 C12 2.0(13) . . . . ?
Cu1 N3 C11 C12 -173.0(7) . . . . ?
C9 C10 C11 N3 -5.8(19) . . . . ?
C26 C10 C11 N3 174.1(10) . . . . ?
C9 C10 C11 C12 176.6(12) . . . . ?
C26 C10 C11 C12 -3.4(19) . . . . ?
N3 C11 C12 C13 -0.2(14) . . . . ?
C10 C11 C12 C13 177.7(13) . . . . ?
C11 C12 C13 C14 -1.6(15) . . . . ?
C11 N3 C14 C15 176.4(11) . . . . ?
Cu1 N3 C14 C15 -8.5(17) . . . . ?
C11 N3 C14 C13 -3.0(13) . . . . ?
Cu1 N3 C14 C13 172.0(7) . . . . ?
C12 C13 C14 N3 2.9(14) . . . . ?
C12 C13 C14 C15 -176.5(12) . . . . ?
N3 C14 C15 C16 -11.9(19) . . . . ?
C13 C14 C15 C16 167.4(11) . . . . ?
N3 C14 C15 C32 175.6(11) . . . . ?
C13 C14 C15 C32 -5.0(19) . . . . ?
C19 N4 C16 C17 7.4(12) . . . . ?
Cu1 N4 C16 C17 -158.6(8) . . . . ?
C19 N4 C16 C15 -174.2(10) . . . . ?
Cu1 N4 C16 C15 19.9(15) . . . . ?
C14 C15 C16 N4 6.0(17) . . . . ?
C32 C15 C16 N4 178.9(10) . . . . ?
C14 C15 C16 C17 -175.8(12) . . . . ?
C32 C15 C16 C17 -3.0(17) . . . . ?
N4 C16 C17 C18 -6.6(13) . . . . ?
C15 C16 C17 C18 175.1(11) . . . . ?
C16 C17 C18 C19 3.1(14) . . . . ?
C16 N4 C19 C18 -5.4(13) . . . . ?
Cu1 N4 C19 C18 160.1(8) . . . . ?
C16 N4 C19 C38 168.9(10) . . . . ?
Cu1 N4 C19 C38 -25.6(15) . . . . ?
C17 C18 C19 N4 1.4(14) . . . . ?
C17 C18 C19 C38 -172.0(12) . . . . ?
C6 C5 C20 C25 124.4(14) . . . . ?
C4 C5 C20 C25 -53.7(17) . . . . ?
C6 C5 C20 C21 -59.1(16) . . . . ?
C4 C5 C20 C21 122.8(13) . . . . ?
C25 C20 C21 F1 -177.5(11) . . . . ?
C5 C20 C21 F1 5.5(19) . . . . ?
C25 C20 C21 C22 -1.5(19) . . . . ?
C5 C20 C21 C22 -178.4(11) . . . . ?
F1 C21 C22 C23 -179.9(12) . . . . ?
C20 C21 C22 C23 4(2) . . . . ?
F1 C21 C22 F2 -1.7(17) . . . . ?
C20 C21 C22 F2 -177.9(11) . . . . ?
F2 C22 C23 F3 -3(2) . . . . ?
C21 C22 C23 F3 175.0(11) . . . . ?
F2 C22 C23 C24 -179.9(12) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
C22 C23 C24 F4 -178.3(13) . . . . ?
F3 C23 C24 F4 5(2) . . . . ?
C22 C23 C24 C25 -2(2) . . . . ?
F3 C23 C24 C25 -179.3(11) . . . . ?
C21 C20 C25 F5 179.0(11) . . . . ?
C5 C20 C25 F5 -4.3(19) . . . . ?
C21 C20 C25 C24 -3(2) . . . . ?
C5 C20 C25 C24 173.7(12) . . . . ?
F4 C24 C25 F5 -0.9(18) . . . . ?
C23 C24 C25 F5 -176.9(11) . . . . ?
F4 C24 C25 C20 -179.0(12) . . . . ?
C23 C24 C25 C20 5(2) . . . . ?
C9 C10 C26 C31 113.4(13) . . . . ?
C11 C10 C26 C31 -66.5(15) . . . . ?
C9 C10 C26 C27 -62.9(15) . . . . ?
C11 C10 C26 C27 117.2(13) . . . . ?
C31 C26 C27 F6 -179.0(11) . . . . ?
C10 C26 C27 F6 -2.5(17) . . . . ?
C31 C26 C27 C28 0.7(17) . . . . ?
C10 C26 C27 C28 177.1(11) . . . . ?
F6 C27 C28 C29 -178.9(12) . . . . ?
C26 C27 C28 C29 1.5(19) . . . . ?
F6 C27 C28 F7 0.5(17) . . . . ?
C26 C27 C28 F7 -179.1(10) . . . . ?
F7 C28 C29 F8 1(2) . . . . ?
C27 C28 C29 F8 -179.5(11) . . . . ?
F7 C28 C29 C30 177.4(12) . . . . ?
C27 C28 C29 C30 -3(2) . . . . ?
C28 C29 C30 F9 -177.8(12) . . . . ?
F8 C29 C30 F9 -2(2) . . . . ?
C28 C29 C30 C31 3(2) . . . . ?
F8 C29 C30 C31 179.1(11) . . . . ?
C27 C26 C31 F10 178.6(10) . . . . ?
C10 C26 C31 F10 2.1(18) . . . . ?
C27 C26 C31 C30 -1.1(18) . . . . ?
C10 C26 C31 C30 -177.5(11) . . . . ?
F9 C30 C31 F10 0.4(19) . . . . ?
C29 C30 C31 F10 179.8(12) . . . . ?
F9 C30 C31 C26 -179.9(11) . . . . ?
C29 C30 C31 C26 -1(2) . . . . ?
C14 C15 C32 C33 -68.9(16) . . . . ?
C16 C15 C32 C33 118.1(12) . . . . ?
C14 C15 C32 C37 114.2(14) . . . . ?
C16 C15 C32 C37 -58.7(16) . . . . ?
C37 C32 C33 F11 176.6(11) . . . . ?
C15 C32 C33 F11 -0.5(18) . . . . ?
C37 C32 C33 C34 1(2) . . . . ?
C15 C32 C33 C34 -176.1(11) . . . . ?
C32 C33 C34 C35 -2(2) . . . . ?
F11 C33 C34 C35 -177.5(12) . . . . ?
C32 C33 C34 F12 -177.7(12) . . . . ?
F11 C33 C34 F12 6.4(18) . . . . ?
F12 C34 C35 F13 -2(2) . . . . ?
C33 C34 C35 F13 -178.2(12) . . . . ?
F12 C34 C35 C36 177.3(12) . . . . ?
C33 C34 C35 C36 1(2) . . . . ?
C34 C35 C36 F14 179.5(12) . . . . ?
F13 C35 C36 F14 -1.2(19) . . . . ?
C34 C35 C36 C37 0(2) . . . . ?
F13 C35 C36 C37 179.3(12) . . . . ?
C33 C32 C37 F15 178.0(11) . . . . ?
C15 C32 C37 F15 -5.1(19) . . . . ?
C33 C32 C37 C36 0.2(19) . . . . ?
C15 C32 C37 C36 177.1(12) . . . . ?
F14 C36 C37 F15 2.0(18) . . . . ?
C35 C36 C37 F15 -178.5(11) . . . . ?
F14 C36 C37 C32 179.8(11) . . . . ?
C35 C36 C37 C32 -1(2) . . . . ?
N4 C19 C38 O1 -9.5(18) . . . . ?
C18 C19 C38 O1 163.4(13) . . . . ?
N4 C19 C38 C39 175.1(10) . . . . ?
C18 C19 C38 C39 -12(2) . . . . ?
O1 C38 C39 C44 -42.1(18) . . . . ?
C19 C38 C39 C44 133.5(13) . . . . ?
O1 C38 C39 C40 131.1(14) . . . . ?
C19 C38 C39 C40 -53.3(18) . . . . ?
C44 C39 C40 F16 177.2(12) . . . . ?
C38 C39 C40 F16 4(2) . . . . ?
C44 C39 C40 C41 -2(2) . . . . ?
C38 C39 C40 C41 -175.1(13) . . . . ?
F16 C40 C41 F17 -2(2) . . . . ?
C39 C40 C41 F17 176.5(13) . . . . ?
F16 C40 C41 C42 -175.8(13) . . . . ?
C39 C40 C41 C42 3(2) . . . . ?
F17 C41 C42 C43 -179.4(14) . . . . ?
C40 C41 C42 C43 -6(2) . . . . ?
F17 C41 C42 F18 8(2) . . . . ?
C40 C41 C42 F18 -178.8(13) . . . . ?
C41 C42 C43 F19 -178.2(14) . . . . ?
F18 C42 C43 F19 -5(2) . . . . ?
C41 C42 C43 C44 8(2) . . . . ?
F18 C42 C43 C44 -179.7(12) . . . . ?
C40 C39 C44 F20 178.6(12) . . . . ?
C38 C39 C44 F20 -7.6(19) . . . . ?
C40 C39 C44 C43 3(2) . . . . ?
C38 C39 C44 C43 176.9(13) . . . . ?
C42 C43 C44 F20 178.2(13) . . . . ?
F19 C43 C44 F20 4.0(19) . . . . ?
C42 C43 C44 C39 -6(2) . . . . ?
F19 C43 C44 C39 179.6(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.251
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.129
####################################################################### 
# 
# 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_141030h
_database_code_depnum_ccdc_archive 'CCDC 1455046'
_audit_update_record             
;
2016-02-22 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H29 F40 N11 O2 Zn2'
_chemical_formula_weight         2235.02

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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                   13.1330(14)
_cell_length_b                   16.1932(13)
_cell_length_c                   20.7009(16)
_cell_angle_alpha                81.3170(10)
_cell_angle_beta                 86.431(2)
_cell_angle_gamma                83.3480(10)
_cell_volume                     4318.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3766
_cell_measurement_theta_min      2.8840
_cell_measurement_theta_max      21.9850

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2212
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7292
_exptl_absorpt_correction_T_max  0.8170
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32180
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.1188
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         25.02
_reflns_number_total             15247
_reflns_number_gt                8611
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0592P)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         15247
_refine_ls_number_parameters     1345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.1647
_refine_ls_wR_factor_gt          0.1349
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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
Zn1 Zn 0.71110(4) 0.57138(3) 0.03936(3) 0.03861(18) Uani 1 1 d . . .
Zn2 Zn -0.01388(5) 0.80968(3) 0.47092(3) 0.03758(18) Uani 1 1 d . . .
F1 F 0.8544(3) 0.7298(3) -0.1831(2) 0.1179(18) Uani 1 1 d . . .
F2 F 0.8400(4) 0.7980(3) -0.3100(3) 0.1298(19) Uani 1 1 d . . .
F3 F 0.6805(5) 0.7757(3) -0.3752(2) 0.154(2) Uani 1 1 d . . .
F4 F 0.5378(5) 0.6759(4) -0.3169(3) 0.182(3) Uani 1 1 d . . .
F5 F 0.5569(4) 0.6038(3) -0.1932(2) 0.1272(18) Uani 1 1 d . . .
F6 F 1.0876(2) 0.36161(18) 0.01817(19) 0.0698(11) Uani 1 1 d . . .
F7 F 1.1867(3) 0.2098(2) 0.0099(2) 0.0836(13) Uani 1 1 d . . .
F8 F 1.0813(3) 0.0776(2) 0.0057(2) 0.0940(14) Uani 1 1 d . . .
F9 F 0.8754(3) 0.0993(2) 0.0069(3) 0.132(2) Uani 1 1 d . . .
F10 F 0.7758(3) 0.2487(2) 0.0205(3) 0.1155(18) Uani 1 1 d . . .
F11 F 0.8386(3) 0.5446(2) 0.29950(18) 0.0798(11) Uani 1 1 d . . .
F12 F 0.9633(4) 0.5795(2) 0.38603(19) 0.1000(15) Uani 1 1 d . . .
F13 F 1.1024(4) 0.6879(3) 0.3490(2) 0.1138(17) Uani 1 1 d . . .
F14 F 1.1129(3) 0.7658(3) 0.2223(2) 0.1112(16) Uani 1 1 d . . .
F15 F 0.9855(2) 0.73290(19) 0.13651(17) 0.0641(9) Uani 1 1 d . . .
F16 F 0.3954(3) 0.7921(3) 0.1346(2) 0.1067(16) Uani 1 1 d . . .
F17 F 0.2762(4) 0.9375(3) 0.1120(3) 0.145(2) Uani 1 1 d . . .
F18 F 0.2990(3) 1.0420(2) -0.0015(2) 0.1122(17) Uani 1 1 d . . .
F19 F 0.4417(3) 0.9986(2) -0.0916(2) 0.0956(14) Uani 1 1 d . . .
F20 F 0.5626(3) 0.8541(2) -0.06952(19) 0.0830(12) Uani 1 1 d . . .
F21 F 0.3423(3) 0.7481(3) 0.3344(2) 0.1104(16) Uani 1 1 d . . .
F22 F 0.5121(4) 0.7891(3) 0.2644(3) 0.1287(18) Uani 1 1 d . . .
F23 F 0.5437(4) 0.9509(4) 0.2322(3) 0.162(2) Uani 1 1 d . . .
F24 F 0.4089(5) 1.0709(4) 0.2742(4) 0.196(3) Uani 1 1 d . . .
F25 F 0.2392(4) 1.0294(3) 0.3470(3) 0.142(2) Uani 1 1 d . . .
F26 F 0.1166(4) 0.7781(2) 0.71757(19) 0.1069(16) Uani 1 1 d . . .
F27 F 0.2337(4) 0.7117(3) 0.8179(2) 0.1195(17) Uani 1 1 d . . .
F28 F 0.3607(3) 0.5675(3) 0.8097(2) 0.1227(19) Uani 1 1 d . . .
F29 F 0.3759(3) 0.4985(3) 0.6998(2) 0.1196(18) Uani 1 1 d . . .
F30 F 0.2619(3) 0.5674(2) 0.59868(18) 0.0710(10) Uani 1 1 d . . .
F31 F -0.1289(3) 0.48913(18) 0.51195(17) 0.0643(10) Uani 1 1 d . . .
F32 F -0.2590(3) 0.3740(2) 0.55113(19) 0.0870(13) Uani 1 1 d . . .
F33 F -0.4582(3) 0.4227(3) 0.5802(2) 0.1006(14) Uani 1 1 d . . .
F34 F -0.5282(3) 0.5880(3) 0.5654(2) 0.0985(14) Uani 1 1 d . . .
F35 F -0.3993(3) 0.7035(2) 0.52487(18) 0.0712(10) Uani 1 1 d . . .
F36 F -0.1118(3) 0.8771(2) 0.22616(17) 0.0828(12) Uani 1 1 d . . .
F37 F -0.1908(5) 0.9711(3) 0.1199(2) 0.136(2) Uani 1 1 d . . .
F38 F -0.3136(4) 1.1151(3) 0.1301(2) 0.134(2) Uani 1 1 d . . .
F39 F -0.3676(3) 1.1582(3) 0.2491(2) 0.1075(16) Uani 1 1 d . . .
F40 F -0.2934(3) 1.0632(2) 0.3553(2) 0.0797(11) Uani 1 1 d . . .
N1 N 0.7699(3) 0.5144(2) -0.0338(2) 0.0379(11) Uani 1 1 d . . .
N2 N 0.8251(3) 0.5066(2) 0.0938(2) 0.0373(11) Uani 1 1 d . . .
N3 N 0.6999(3) 0.6598(2) 0.0955(2) 0.0366(11) Uani 1 1 d . . .
N4 N 0.5550(3) 0.5872(2) 0.0295(2) 0.0351(10) Uani 1 1 d . . .
N5 N 0.1341(3) 0.7971(2) 0.4885(2) 0.0375(11) Uani 1 1 d . . .
N6 N -0.0343(3) 0.7133(2) 0.5425(2) 0.0389(11) Uani 1 1 d . . .
N7 N -0.1361(3) 0.7872(2) 0.4282(2) 0.0372(11) Uani 1 1 d . . .
N8 N -0.0601(3) 0.9354(2) 0.45045(19) 0.0354(10) Uani 1 1 d . . .
N9 N 0.5272(7) 0.9318(6) 0.4206(5) 0.147(4) Uani 1 1 d . . .
N10 N 1.0320(9) 0.8802(9) 0.8307(6) 0.186(5) Uani 1 1 d . . .
N11 N 0.7055(10) 0.4751(7) 0.7033(5) 0.173(5) Uani 1 1 d . . .
O1 O 0.6936(3) 0.6758(2) -0.0732(2) 0.0535(10) Uani 1 1 d . . .
O2 O 0.1083(3) 0.8668(2) 0.35815(19) 0.0567(11) Uani 1 1 d . . .
C1 C 0.7530(4) 0.5418(3) -0.0971(3) 0.0427(14) Uani 1 1 d . . .
C2 C 0.7919(4) 0.4804(3) -0.1358(3) 0.0543(16) Uani 1 1 d . . .
H2 H 0.7900 0.4842 -0.1810 0.065 Uiso 1 1 calc R . .
C3 C 0.8335(4) 0.4132(3) -0.0931(3) 0.0537(16) Uani 1 1 d . . .
H3 H 0.8644 0.3622 -0.1040 0.064 Uiso 1 1 calc R . .
C4 C 0.8207(4) 0.4360(3) -0.0293(3) 0.0401(13) Uani 1 1 d . . .
C5 C 0.8700(4) 0.3946(3) 0.0277(3) 0.0387(13) Uani 1 1 d . . .
C6 C 0.8760(4) 0.4302(3) 0.0836(3) 0.0373(13) Uani 1 1 d . . .
C7 C 0.9476(4) 0.4044(3) 0.1343(3) 0.0445(14) Uani 1 1 d . . .
H7 H 0.9887 0.3534 0.1409 0.053 Uiso 1 1 calc R . .
C8 C 0.9451(4) 0.4661(3) 0.1703(3) 0.0417(14) Uani 1 1 d . . .
H8 H 0.9851 0.4668 0.2057 0.050 Uiso 1 1 calc R . .
C9 C 0.8681(4) 0.5322(3) 0.1441(3) 0.0363(13) Uani 1 1 d . . .
C10 C 0.8436(4) 0.6122(3) 0.1652(2) 0.0359(13) Uani 1 1 d . . .
C11 C 0.7651(4) 0.6717(3) 0.1409(3) 0.0376(13) Uani 1 1 d . . .
C12 C 0.7368(4) 0.7538(3) 0.1594(3) 0.0447(14) Uani 1 1 d . . .
H12 H 0.7690 0.7778 0.1896 0.054 Uiso 1 1 calc R . .
C13 C 0.6556(4) 0.7893(3) 0.1252(3) 0.0435(14) Uani 1 1 d . . .
H13 H 0.6215 0.8426 0.1269 0.052 Uiso 1 1 calc R . .
C14 C 0.6309(4) 0.7293(3) 0.0854(2) 0.0343(12) Uani 1 1 d . . .
C15 C 0.5485(4) 0.7358(3) 0.0456(3) 0.0381(13) Uani 1 1 d . . .
C16 C 0.5163(4) 0.6690(3) 0.0176(3) 0.0342(12) Uani 1 1 d . . .
C17 C 0.4324(4) 0.6785(3) -0.0251(3) 0.0406(14) Uani 1 1 d . . .
H17 H 0.3944 0.7287 -0.0413 0.049 Uiso 1 1 calc R . .
C18 C 0.4190(4) 0.6013(3) -0.0376(3) 0.0429(14) Uani 1 1 d . . .
H18 H 0.3703 0.5880 -0.0640 0.051 Uiso 1 1 calc R . .
C19 C 0.4942(4) 0.5434(3) -0.0024(2) 0.0350(12) Uani 1 1 d . . .
C20 C 0.7143(4) 0.6288(3) -0.1146(3) 0.0450(14) Uani 1 1 d . . .
C21 C 0.7054(5) 0.6643(4) -0.1847(3) 0.0532(16) Uani 1 1 d . . .
C22 C 0.7742(5) 0.7148(4) -0.2162(3) 0.0655(19) Uani 1 1 d . . .
C23 C 0.7683(7) 0.7510(4) -0.2810(4) 0.078(2) Uani 1 1 d . . .
C24 C 0.6884(8) 0.7401(5) -0.3130(4) 0.091(3) Uani 1 1 d . . .
C25 C 0.6170(7) 0.6902(6) -0.2849(4) 0.100(3) Uani 1 1 d . . .
C26 C 0.6276(6) 0.6531(4) -0.2213(3) 0.074(2) Uani 1 1 d . . .
C27 C 0.9277(4) 0.3103(3) 0.0224(3) 0.0420(14) Uani 1 1 d . . .
C28 C 1.0324(4) 0.2971(3) 0.0180(3) 0.0418(14) Uani 1 1 d . . .
C29 C 1.0846(4) 0.2208(3) 0.0125(3) 0.0464(15) Uani 1 1 d . . .
C30 C 1.0316(5) 0.1532(3) 0.0098(3) 0.0570(17) Uani 1 1 d . . .
C31 C 0.9282(5) 0.1634(3) 0.0123(4) 0.070(2) Uani 1 1 d . . .
C32 C 0.8791(4) 0.2412(3) 0.0187(3) 0.0632(19) Uani 1 1 d . . .
C33 C 0.9095(4) 0.6353(3) 0.2143(3) 0.0386(13) Uani 1 1 d . . .
C34 C 0.9065(5) 0.5996(3) 0.2788(3) 0.0488(15) Uani 1 1 d . . .
C35 C 0.9710(5) 0.6171(4) 0.3241(3) 0.0593(18) Uani 1 1 d . . .
C36 C 1.0406(5) 0.6721(4) 0.3045(4) 0.066(2) Uani 1 1 d . . .
C37 C 1.0454(5) 0.7106(4) 0.2423(3) 0.0590(17) Uani 1 1 d . . .
C38 C 0.9794(4) 0.6927(3) 0.1978(3) 0.0450(14) Uani 1 1 d . . .
C39 C 0.4836(4) 0.8183(3) 0.0333(3) 0.0393(13) Uani 1 1 d . . .
C40 C 0.4083(5) 0.8417(4) 0.0774(3) 0.0586(17) Uani 1 1 d . . .
C41 C 0.3456(5) 0.9173(4) 0.0664(4) 0.075(2) Uani 1 1 d . . .
C42 C 0.3584(6) 0.9689(4) 0.0095(4) 0.069(2) Uani 1 1 d . . .
C43 C 0.4307(5) 0.9476(4) -0.0351(4) 0.0599(18) Uani 1 1 d . . .
C44 C 0.4923(5) 0.8726(3) -0.0235(3) 0.0471(15) Uani 1 1 d . . .
C45 C 0.2097(4) 0.8304(3) 0.4497(3) 0.0428(14) Uani 1 1 d . . .
C46 C 0.3010(4) 0.8211(3) 0.4822(3) 0.0528(15) Uani 1 1 d . . .
H46 H 0.3636 0.8388 0.4656 0.063 Uiso 1 1 calc R . .
C47 C 0.2795(4) 0.7803(3) 0.5439(3) 0.0494(15) Uani 1 1 d . . .
H47 H 0.3247 0.7661 0.5776 0.059 Uiso 1 1 calc R . .
C48 C 0.1769(4) 0.7641(3) 0.5463(3) 0.0395(13) Uani 1 1 d . . .
C49 C 0.1251(4) 0.7139(3) 0.5966(3) 0.0392(13) Uani 1 1 d . . .
C50 C 0.0284(4) 0.6885(3) 0.5948(2) 0.0384(13) Uani 1 1 d . . .
C51 C -0.0182(4) 0.6252(3) 0.6390(3) 0.0442(14) Uani 1 1 d . . .
H51 H 0.0064 0.5993 0.6790 0.053 Uiso 1 1 calc R . .
C52 C -0.1038(4) 0.6099(3) 0.6125(3) 0.0427(14) Uani 1 1 d . . .
H52 H -0.1493 0.5719 0.6306 0.051 Uiso 1 1 calc R . .
C53 C -0.1112(4) 0.6641(3) 0.5505(2) 0.0355(12) Uani 1 1 d . . .
C54 C -0.1846(4) 0.6646(3) 0.5023(3) 0.0370(13) Uani 1 1 d . . .
C55 C -0.1934(4) 0.7208(3) 0.4446(3) 0.0372(13) Uani 1 1 d . . .
C56 C -0.2675(4) 0.7249(3) 0.3954(3) 0.0454(14) Uani 1 1 d . . .
H56 H -0.3137 0.6859 0.3935 0.054 Uiso 1 1 calc R . .
C57 C -0.2578(4) 0.7948(3) 0.3531(3) 0.0437(14) Uani 1 1 d . . .
H57 H -0.2957 0.8130 0.3161 0.052 Uiso 1 1 calc R . .
C58 C -0.1777(4) 0.8373(3) 0.3750(3) 0.0403(13) Uani 1 1 d . . .
C59 C -0.1518(4) 0.9178(3) 0.3539(2) 0.0375(13) Uani 1 1 d . . .
C60 C -0.0929(4) 0.9619(3) 0.3884(2) 0.0358(12) Uani 1 1 d . . .
C61 C -0.0630(4) 1.0448(3) 0.3671(3) 0.0395(13) Uani 1 1 d . . .
H61 H -0.0749 1.0765 0.3264 0.047 Uiso 1 1 calc R . .
C62 C -0.0158(4) 1.0686(3) 0.4148(2) 0.0384(13) Uani 1 1 d . . .
H62 H 0.0124 1.1189 0.4136 0.046 Uiso 1 1 calc R . .
C63 C -0.0166(4) 1.0015(3) 0.4687(2) 0.0328(12) Uani 1 1 d . . .
C64 C 0.1908(5) 0.8631(3) 0.3820(3) 0.0469(15) Uani 1 1 d . . .
C65 C 0.2832(5) 0.8879(4) 0.3399(3) 0.0541(16) Uani 1 1 d . . .
C66 C 0.3552(5) 0.8292(5) 0.3184(3) 0.0690(19) Uani 1 1 d . . .
C67 C 0.4409(6) 0.8497(6) 0.2823(4) 0.085(2) Uani 1 1 d . . .
C68 C 0.4582(7) 0.9288(7) 0.2665(4) 0.098(3) Uani 1 1 d . . .
C69 C 0.3918(8) 0.9891(6) 0.2868(5) 0.105(3) Uani 1 1 d . . .
C70 C 0.3039(6) 0.9695(5) 0.3242(4) 0.087(2) Uani 1 1 d . . .
C71 C 0.1869(4) 0.6761(3) 0.6549(3) 0.0458(14) Uani 1 1 d . . .
C72 C 0.1813(5) 0.7102(4) 0.7117(3) 0.0643(18) Uani 1 1 d . . .
C73 C 0.2423(6) 0.6745(5) 0.7638(3) 0.071(2) Uani 1 1 d . . .
C74 C 0.3063(6) 0.6047(6) 0.7582(4) 0.075(2) Uani 1 1 d . . .
C75 C 0.3136(5) 0.5692(5) 0.7040(4) 0.070(2) Uani 1 1 d . . .
C76 C 0.2545(4) 0.6051(4) 0.6517(3) 0.0510(15) Uani 1 1 d . . .
C77 C -0.2590(4) 0.6006(3) 0.5180(2) 0.0396(13) Uani 1 1 d . . .
C78 C -0.2271(5) 0.5150(3) 0.5247(3) 0.0453(14) Uani 1 1 d . . .
C79 C -0.2937(6) 0.4558(4) 0.5446(3) 0.0559(17) Uani 1 1 d . . .
C80 C -0.3944(6) 0.4809(4) 0.5590(3) 0.0627(18) Uani 1 1 d . . .
C81 C -0.4283(5) 0.5643(4) 0.5516(3) 0.0596(17) Uani 1 1 d . . .
C82 C -0.3617(5) 0.6230(4) 0.5311(3) 0.0501(15) Uani 1 1 d . . .
C83 C -0.1986(4) 0.9661(3) 0.2944(3) 0.0455(15) Uani 1 1 d . . .
C84 C -0.1767(5) 0.9455(4) 0.2331(3) 0.0578(17) Uani 1 1 d . . .
C85 C -0.2161(6) 0.9950(5) 0.1777(3) 0.074(2) Uani 1 1 d . . .
C86 C -0.2792(6) 1.0657(5) 0.1841(4) 0.076(2) Uani 1 1 d . . .
C87 C -0.3047(5) 1.0882(4) 0.2427(4) 0.068(2) Uani 1 1 d . . .
C88 C -0.2669(5) 1.0378(4) 0.2981(3) 0.0576(17) Uani 1 1 d . . .
C89 C 0.5886(8) 0.9293(6) 0.4574(5) 0.101(3) Uani 1 1 d . . .
C90 C 0.6648(7) 0.9334(6) 0.5025(4) 0.117(3) Uani 1 1 d . . .
H90A H 0.7044 0.9790 0.4863 0.176 Uiso 1 1 calc R . .
H90B H 0.7091 0.8815 0.5077 0.176 Uiso 1 1 calc R . .
H90C H 0.6321 0.9424 0.5441 0.176 Uiso 1 1 calc R . .
C91 C 0.9666(11) 0.9219(11) 0.8179(7) 0.153(6) Uani 1 1 d . . .
C92 C 0.8918(11) 0.9859(11) 0.7968(7) 0.286(11) Uani 1 1 d . . .
H92A H 0.8977 1.0337 0.8181 0.429 Uiso 1 1 calc R . .
H92B H 0.8253 0.9671 0.8072 0.429 Uiso 1 1 calc R . .
H92C H 0.9005 1.0013 0.7503 0.429 Uiso 1 1 calc R . .
C93 C 0.6485(11) 0.4394(7) 0.7360(6) 0.128(4) Uani 1 1 d . . .
C94 C 0.5776(8) 0.3953(6) 0.7818(6) 0.154(4) Uani 1 1 d . . .
H94A H 0.6153 0.3512 0.8099 0.231 Uiso 1 1 calc R . .
H94B H 0.5305 0.3717 0.7581 0.231 Uiso 1 1 calc R . .
H94C H 0.5401 0.4340 0.8078 0.231 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
Zn1 N3 1.964(4) . ?
Zn1 N1 1.964(4) . ?
Zn1 N2 2.025(4) . ?
Zn1 N4 2.055(4) . ?
Zn2 N7 1.976(4) . ?
Zn2 N5 1.981(4) . ?
Zn2 N6 2.014(4) . ?
Zn2 N8 2.044(4) . ?
F1 C22 1.354(7) . ?
F2 C23 1.335(8) . ?
F3 C24 1.334(8) . ?
F4 C25 1.328(9) . ?
F5 C26 1.342(8) . ?
F6 C28 1.339(6) . ?
F7 C29 1.331(6) . ?
F8 C30 1.331(5) . ?
F9 C31 1.334(7) . ?
F10 C32 1.347(6) . ?
F11 C34 1.339(6) . ?
F12 C35 1.337(7) . ?
F13 C36 1.336(7) . ?
F14 C37 1.334(7) . ?
F15 C38 1.339(6) . ?
F16 C40 1.340(7) . ?
F17 C41 1.323(8) . ?
F18 C42 1.337(6) . ?
F19 C43 1.336(7) . ?
F20 C44 1.327(6) . ?
F21 C66 1.333(7) . ?
F22 C67 1.352(8) . ?
F23 C68 1.346(9) . ?
F24 C69 1.353(9) . ?
F25 C70 1.335(8) . ?
F26 C72 1.326(7) . ?
F27 C73 1.342(8) . ?
F28 C74 1.346(7) . ?
F29 C75 1.339(8) . ?
F30 C76 1.327(7) . ?
F31 C78 1.332(6) . ?
F32 C79 1.340(6) . ?
F33 C80 1.340(7) . ?
F34 C81 1.350(7) . ?
F35 C82 1.331(6) . ?
F36 C84 1.337(7) . ?
F37 C85 1.325(8) . ?
F38 C86 1.343(7) . ?
F39 C87 1.342(7) . ?
F40 C88 1.325(7) . ?
N1 C1 1.341(6) . ?
N1 C4 1.356(5) . ?
N2 C9 1.353(6) . ?
N2 C6 1.376(6) . ?
N3 C11 1.359(6) . ?
N3 C14 1.359(5) . ?
N4 C16 1.354(5) . ?
N4 C19 1.383(6) . ?
N5 C45 1.347(6) . ?
N5 C48 1.362(6) . ?
N6 C53 1.345(6) . ?
N6 C50 1.383(6) . ?
N7 C58 1.367(6) . ?
N7 C55 1.372(6) . ?
N8 C60 1.370(6) . ?
N8 C63 1.380(6) . ?
N9 C89 1.136(11) . ?
N10 C91 1.050(13) . ?
N11 C93 1.128(13) . ?
O1 C20 1.228(6) . ?
O2 C64 1.210(6) . ?
C1 C2 1.402(7) . ?
C1 C20 1.442(7) . ?
C2 C3 1.378(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.419(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.419(7) . ?
C5 C6 1.380(7) . ?
C5 C27 1.498(6) . ?
C6 C7 1.435(7) . ?
C7 C8 1.330(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.450(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.425(6) . ?
C10 C11 1.390(6) . ?
C10 C33 1.490(7) . ?
C11 C12 1.440(7) . ?
C12 C13 1.341(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.441(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(6) . ?
C15 C16 1.416(7) . ?
C15 C39 1.496(6) . ?
C16 C17 1.437(6) . ?
C17 C18 1.347(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.433(6) . ?
C18 H18 0.9300 . ?
C19 C19 1.387(9) 2_665 ?
C20 C21 1.484(8) . ?
C21 C26 1.353(8) . ?
C21 C22 1.360(8) . ?
C22 C23 1.385(9) . ?
C23 C24 1.318(11) . ?
C24 C25 1.355(11) . ?
C25 C26 1.370(10) . ?
C27 C32 1.365(7) . ?
C27 C28 1.366(7) . ?
C28 C29 1.358(7) . ?
C29 C30 1.374(8) . ?
C30 C31 1.347(8) . ?
C31 C32 1.369(7) . ?
C33 C38 1.373(7) . ?
C33 C34 1.374(7) . ?
C34 C35 1.382(8) . ?
C35 C36 1.352(9) . ?
C36 C37 1.346(9) . ?
C37 C38 1.386(8) . ?
C39 C40 1.362(8) . ?
C39 C44 1.366(7) . ?
C40 C41 1.391(8) . ?
C41 C42 1.350(10) . ?
C42 C43 1.336(9) . ?
C43 C44 1.377(7) . ?
C45 C46 1.394(7) . ?
C45 C64 1.448(7) . ?
C46 C47 1.375(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.398(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.413(7) . ?
C49 C50 1.383(7) . ?
C49 C71 1.507(7) . ?
C50 C51 1.433(7) . ?
C51 C52 1.344(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.444(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.427(7) . ?
C54 C55 1.391(7) . ?
C54 C77 1.493(7) . ?
C55 C56 1.440(7) . ?
C56 C57 1.337(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.452(7) . ?
C57 H57 0.9300 . ?
C58 C59 1.384(6) . ?
C59 C60 1.404(7) . ?
C59 C83 1.483(7) . ?
C60 C61 1.439(6) . ?
C61 C62 1.324(7) . ?
C61 H61 0.9300 . ?
C62 C63 1.435(6) . ?
C62 H62 0.9300 . ?
C63 C63 1.386(9) 2_576 ?
C64 C65 1.505(8) . ?
C65 C66 1.365(8) . ?
C65 C70 1.367(9) . ?
C66 C67 1.357(9) . ?
C67 C68 1.315(10) . ?
C68 C69 1.330(11) . ?
C69 C70 1.391(11) . ?
C71 C72 1.367(8) . ?
C71 C76 1.376(8) . ?
C72 C73 1.398(8) . ?
C73 C74 1.343(9) . ?
C74 C75 1.328(10) . ?
C75 C76 1.387(8) . ?
C77 C82 1.376(7) . ?
C77 C78 1.390(7) . ?
C78 C79 1.372(8) . ?
C79 C80 1.366(8) . ?
C80 C81 1.360(8) . ?
C81 C82 1.368(8) . ?
C83 C84 1.366(8) . ?
C83 C88 1.391(8) . ?
C84 C85 1.389(8) . ?
C85 C86 1.351(9) . ?
C86 C87 1.331(10) . ?
C87 C88 1.386(8) . ?
C89 C90 1.425(12) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 C92 1.383(14) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 C94 1.455(14) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?

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 Zn1 N1 154.23(17) . . ?
N3 Zn1 N2 89.84(15) . . ?
N1 Zn1 N2 87.72(16) . . ?
N3 Zn1 N4 90.84(16) . . ?
N1 Zn1 N4 106.02(16) . . ?
N2 Zn1 N4 143.89(17) . . ?
N7 Zn2 N5 155.07(17) . . ?
N7 Zn2 N6 90.27(16) . . ?
N5 Zn2 N6 89.52(16) . . ?
N7 Zn2 N8 88.81(15) . . ?
N5 Zn2 N8 107.47(16) . . ?
N6 Zn2 N8 138.67(17) . . ?
C1 N1 C4 108.2(4) . . ?
C1 N1 Zn1 124.8(3) . . ?
C4 N1 Zn1 126.3(4) . . ?
C9 N2 C6 108.0(4) . . ?
C9 N2 Zn1 126.5(3) . . ?
C6 N2 Zn1 125.4(3) . . ?
C11 N3 C14 108.2(4) . . ?
C11 N3 Zn1 128.7(3) . . ?
C14 N3 Zn1 122.2(3) . . ?
C16 N4 C19 106.3(4) . . ?
C16 N4 Zn1 113.1(3) . . ?
C19 N4 Zn1 130.0(3) . . ?
C45 N5 C48 106.1(4) . . ?
C45 N5 Zn2 126.9(3) . . ?
C48 N5 Zn2 126.3(4) . . ?
C53 N6 C50 107.6(4) . . ?
C53 N6 Zn2 127.6(3) . . ?
C50 N6 Zn2 124.7(3) . . ?
C58 N7 C55 107.9(4) . . ?
C58 N7 Zn2 124.2(3) . . ?
C55 N7 Zn2 127.8(3) . . ?
C60 N8 C63 106.4(4) . . ?
C60 N8 Zn2 115.1(3) . . ?
C63 N8 Zn2 128.3(3) . . ?
N1 C1 C2 110.5(5) . . ?
N1 C1 C20 117.6(5) . . ?
C2 C1 C20 131.2(6) . . ?
C3 C2 C1 105.7(5) . . ?
C3 C2 H2 127.2 . . ?
C1 C2 H2 127.2 . . ?
C2 C3 C4 107.5(5) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C5 123.6(5) . . ?
N1 C4 C3 108.1(5) . . ?
C5 C4 C3 127.0(5) . . ?
C6 C5 C4 124.3(4) . . ?
C6 C5 C27 119.2(5) . . ?
C4 C5 C27 116.1(5) . . ?
N2 C6 C5 123.9(4) . . ?
N2 C6 C7 107.8(5) . . ?
C5 C6 C7 127.3(5) . . ?
C8 C7 C6 108.3(4) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
C7 C8 C9 107.2(5) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C10 124.9(4) . . ?
N2 C9 C8 108.5(4) . . ?
C10 C9 C8 126.6(5) . . ?
C11 C10 C9 124.3(5) . . ?
C11 C10 C33 117.8(4) . . ?
C9 C10 C33 117.9(4) . . ?
N3 C11 C10 124.3(4) . . ?
N3 C11 C12 108.4(4) . . ?
C10 C11 C12 127.3(5) . . ?
C13 C12 C11 107.6(5) . . ?
C13 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
C12 C13 C14 107.2(4) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
N3 C14 C15 123.4(4) . . ?
N3 C14 C13 108.6(4) . . ?
C15 C14 C13 127.9(4) . . ?
C14 C15 C16 125.4(4) . . ?
C14 C15 C39 118.3(4) . . ?
C16 C15 C39 116.2(4) . . ?
N4 C16 C15 126.0(4) . . ?
N4 C16 C17 110.0(4) . . ?
C15 C16 C17 123.9(4) . . ?
C18 C17 C16 107.2(4) . . ?
C18 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C17 C18 C19 106.9(5) . . ?
C17 C18 H18 126.5 . . ?
C19 C18 H18 126.5 . . ?
N4 C19 C19 123.1(5) . 2_665 ?
N4 C19 C18 109.5(4) . . ?
C19 C19 C18 127.4(6) 2_665 . ?
O1 C20 C1 121.7(5) . . ?
O1 C20 C21 118.8(5) . . ?
C1 C20 C21 119.4(5) . . ?
C26 C21 C22 114.7(6) . . ?
C26 C21 C20 124.0(6) . . ?
C22 C21 C20 121.2(6) . . ?
F1 C22 C21 118.8(6) . . ?
F1 C22 C23 117.6(7) . . ?
C21 C22 C23 123.6(7) . . ?
C24 C23 F2 120.6(8) . . ?
C24 C23 C22 118.3(8) . . ?
F2 C23 C22 121.0(8) . . ?
C23 C24 F3 119.2(9) . . ?
C23 C24 C25 121.1(8) . . ?
F3 C24 C25 119.6(9) . . ?
F4 C25 C24 122.3(8) . . ?
F4 C25 C26 119.1(9) . . ?
C24 C25 C26 118.6(8) . . ?
F5 C26 C21 117.8(6) . . ?
F5 C26 C25 118.8(7) . . ?
C21 C26 C25 123.4(8) . . ?
C32 C27 C28 114.7(5) . . ?
C32 C27 C5 122.2(5) . . ?
C28 C27 C5 123.0(5) . . ?
F6 C28 C29 117.5(5) . . ?
F6 C28 C27 119.6(4) . . ?
C29 C28 C27 122.9(5) . . ?
F7 C29 C28 121.3(5) . . ?
F7 C29 C30 118.9(5) . . ?
C28 C29 C30 119.8(5) . . ?
F8 C30 C31 119.8(5) . . ?
F8 C30 C29 120.7(5) . . ?
C31 C30 C29 119.5(5) . . ?
F9 C31 C30 120.4(5) . . ?
F9 C31 C32 121.0(6) . . ?
C30 C31 C32 118.5(6) . . ?
F10 C32 C27 119.0(5) . . ?
F10 C32 C31 116.5(5) . . ?
C27 C32 C31 124.4(6) . . ?
C38 C33 C34 115.1(5) . . ?
C38 C33 C10 122.3(5) . . ?
C34 C33 C10 122.6(5) . . ?
F11 C34 C33 119.1(5) . . ?
F11 C34 C35 117.7(6) . . ?
C33 C34 C35 123.3(6) . . ?
F12 C35 C36 121.5(6) . . ?
F12 C35 C34 119.5(7) . . ?
C36 C35 C34 119.0(6) . . ?
F13 C36 C37 121.5(7) . . ?
F13 C36 C35 118.0(7) . . ?
C37 C36 C35 120.4(6) . . ?
F14 C37 C36 121.3(6) . . ?
F14 C37 C38 119.2(6) . . ?
C36 C37 C38 119.6(6) . . ?
F15 C38 C33 119.4(5) . . ?
F15 C38 C37 117.9(6) . . ?
C33 C38 C37 122.6(6) . . ?
C40 C39 C44 116.0(5) . . ?
C40 C39 C15 121.4(5) . . ?
C44 C39 C15 122.5(5) . . ?
F16 C40 C39 119.7(5) . . ?
F16 C40 C41 117.9(6) . . ?
C39 C40 C41 122.4(6) . . ?
F17 C41 C42 121.7(7) . . ?
F17 C41 C40 119.4(7) . . ?
C42 C41 C40 119.0(7) . . ?
C43 C42 F18 120.2(7) . . ?
C43 C42 C41 120.3(6) . . ?
F18 C42 C41 119.5(7) . . ?
F19 C43 C42 119.8(6) . . ?
F19 C43 C44 120.1(7) . . ?
C42 C43 C44 120.1(6) . . ?
F20 C44 C39 120.0(5) . . ?
F20 C44 C43 117.9(6) . . ?
C39 C44 C43 122.2(6) . . ?
N5 C45 C46 111.3(5) . . ?
N5 C45 C64 119.5(5) . . ?
C46 C45 C64 129.0(5) . . ?
C47 C46 C45 105.7(5) . . ?
C47 C46 H46 127.1 . . ?
C45 C46 H46 127.1 . . ?
C46 C47 C48 107.1(5) . . ?
C46 C47 H47 126.4 . . ?
C48 C47 H47 126.4 . . ?
N5 C48 C47 109.7(5) . . ?
N5 C48 C49 122.8(5) . . ?
C47 C48 C49 127.2(5) . . ?
C50 C49 C48 126.8(5) . . ?
C50 C49 C71 116.9(5) . . ?
C48 C49 C71 115.9(5) . . ?
N6 C50 C49 123.4(5) . . ?
N6 C50 C51 107.9(4) . . ?
C49 C50 C51 128.1(5) . . ?
C52 C51 C50 108.2(4) . . ?
C52 C51 H51 125.9 . . ?
C50 C51 H51 125.9 . . ?
C51 C52 C53 106.5(5) . . ?
C51 C52 H52 126.7 . . ?
C53 C52 H52 126.7 . . ?
N6 C53 C54 123.6(4) . . ?
N6 C53 C52 109.5(4) . . ?
C54 C53 C52 126.7(5) . . ?
C55 C54 C53 125.4(5) . . ?
C55 C54 C77 118.9(5) . . ?
C53 C54 C77 115.6(4) . . ?
N7 C55 C54 124.0(5) . . ?
N7 C55 C56 108.5(4) . . ?
C54 C55 C56 127.3(5) . . ?
C57 C56 C55 107.5(5) . . ?
C57 C56 H56 126.3 . . ?
C55 C56 H56 126.3 . . ?
C56 C57 C58 107.9(5) . . ?
C56 C57 H57 126.1 . . ?
C58 C57 H57 126.1 . . ?
N7 C58 C59 122.7(4) . . ?
N7 C58 C57 107.8(4) . . ?
C59 C58 C57 129.1(4) . . ?
C58 C59 C60 125.0(4) . . ?
C58 C59 C83 118.7(4) . . ?
C60 C59 C83 116.0(4) . . ?
N8 C60 C59 125.4(4) . . ?
N8 C60 C61 108.3(4) . . ?
C59 C60 C61 126.2(4) . . ?
C62 C61 C60 109.0(4) . . ?
C62 C61 H61 125.5 . . ?
C60 C61 H61 125.5 . . ?
C61 C62 C63 106.6(4) . . ?
C61 C62 H62 126.7 . . ?
C63 C62 H62 126.7 . . ?
N8 C63 C63 121.6(5) . 2_576 ?
N8 C63 C62 109.6(4) . . ?
C63 C63 C62 128.8(5) 2_576 . ?
O2 C64 C45 123.7(5) . . ?
O2 C64 C65 120.4(5) . . ?
C45 C64 C65 115.8(5) . . ?
C66 C65 C70 115.7(6) . . ?
C66 C65 C64 121.7(5) . . ?
C70 C65 C64 122.6(6) . . ?
F21 C66 C67 118.3(7) . . ?
F21 C66 C65 118.9(6) . . ?
C67 C66 C65 122.8(7) . . ?
C68 C67 F22 118.9(8) . . ?
C68 C67 C66 120.5(8) . . ?
F22 C67 C66 120.6(7) . . ?
C67 C68 C69 119.8(8) . . ?
C67 C68 F23 121.8(10) . . ?
C69 C68 F23 118.3(9) . . ?
C68 C69 F24 121.7(9) . . ?
C68 C69 C70 120.7(8) . . ?
F24 C69 C70 117.5(9) . . ?
F25 C70 C65 118.5(7) . . ?
F25 C70 C69 121.0(8) . . ?
C65 C70 C69 120.5(8) . . ?
C72 C71 C76 117.0(6) . . ?
C72 C71 C49 123.0(6) . . ?
C76 C71 C49 119.9(5) . . ?
F26 C72 C71 119.5(6) . . ?
F26 C72 C73 119.3(7) . . ?
C71 C72 C73 121.2(7) . . ?
F27 C73 C74 122.8(7) . . ?
F27 C73 C72 118.0(8) . . ?
C74 C73 C72 119.2(7) . . ?
C75 C74 C73 121.6(7) . . ?
C75 C74 F28 119.0(8) . . ?
C73 C74 F28 119.3(8) . . ?
C74 C75 F29 120.8(7) . . ?
C74 C75 C76 119.5(7) . . ?
F29 C75 C76 119.6(7) . . ?
F30 C76 C71 120.3(5) . . ?
F30 C76 C75 118.2(6) . . ?
C71 C76 C75 121.5(7) . . ?
C82 C77 C78 116.3(5) . . ?
C82 C77 C54 121.8(5) . . ?
C78 C77 C54 121.7(5) . . ?
F31 C78 C79 118.7(5) . . ?
F31 C78 C77 119.3(5) . . ?
C79 C78 C77 122.0(6) . . ?
F32 C79 C80 120.5(6) . . ?
F32 C79 C78 119.8(6) . . ?
C80 C79 C78 119.6(6) . . ?
F33 C80 C81 121.1(7) . . ?
F33 C80 C79 119.2(6) . . ?
C81 C80 C79 119.7(6) . . ?
F34 C81 C80 118.9(6) . . ?
F34 C81 C82 120.7(6) . . ?
C80 C81 C82 120.4(6) . . ?
F35 C82 C81 117.6(6) . . ?
F35 C82 C77 120.4(5) . . ?
C81 C82 C77 121.9(6) . . ?
C84 C83 C88 115.7(5) . . ?
C84 C83 C59 123.3(5) . . ?
C88 C83 C59 121.0(5) . . ?
F36 C84 C83 118.7(5) . . ?
F36 C84 C85 119.0(6) . . ?
C83 C84 C85 122.2(6) . . ?
F37 C85 C86 121.9(7) . . ?
F37 C85 C84 118.7(7) . . ?
C86 C85 C84 119.4(7) . . ?
C87 C86 F38 119.8(8) . . ?
C87 C86 C85 121.1(6) . . ?
F38 C86 C85 119.1(8) . . ?
C86 C87 F39 121.0(6) . . ?
C86 C87 C88 119.5(7) . . ?
F39 C87 C88 119.5(7) . . ?
F40 C88 C87 117.4(6) . . ?
F40 C88 C83 120.4(5) . . ?
C87 C88 C83 122.1(7) . . ?
N9 C89 C90 175.4(12) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N10 C91 C92 171(2) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N11 C93 C94 176.3(13) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Zn1 N1 C1 -74.6(6) . . . . ?
N2 Zn1 N1 C1 -159.5(4) . . . . ?
N4 Zn1 N1 C1 54.4(4) . . . . ?
N3 Zn1 N1 C4 115.9(5) . . . . ?
N2 Zn1 N1 C4 31.0(4) . . . . ?
N4 Zn1 N1 C4 -115.0(4) . . . . ?
N3 Zn1 N2 C9 -4.1(4) . . . . ?
N1 Zn1 N2 C9 150.2(4) . . . . ?
N4 Zn1 N2 C9 -95.3(5) . . . . ?
N3 Zn1 N2 C6 179.4(4) . . . . ?
N1 Zn1 N2 C6 -26.2(4) . . . . ?
N4 Zn1 N2 C6 88.2(5) . . . . ?
N1 Zn1 N3 C11 -72.1(6) . . . . ?
N2 Zn1 N3 C11 12.3(5) . . . . ?
N4 Zn1 N3 C11 156.2(5) . . . . ?
N1 Zn1 N3 C14 95.7(5) . . . . ?
N2 Zn1 N3 C14 -179.9(4) . . . . ?
N4 Zn1 N3 C14 -36.0(4) . . . . ?
N3 Zn1 N4 C16 44.6(4) . . . . ?
N1 Zn1 N4 C16 -115.6(4) . . . . ?
N2 Zn1 N4 C16 135.5(3) . . . . ?
N3 Zn1 N4 C19 -176.4(4) . . . . ?
N1 Zn1 N4 C19 23.3(5) . . . . ?
N2 Zn1 N4 C19 -85.5(5) . . . . ?
N7 Zn2 N5 C45 75.2(6) . . . . ?
N6 Zn2 N5 C45 164.8(4) . . . . ?
N8 Zn2 N5 C45 -53.5(4) . . . . ?
N7 Zn2 N5 C48 -115.5(5) . . . . ?
N6 Zn2 N5 C48 -25.9(4) . . . . ?
N8 Zn2 N5 C48 115.8(4) . . . . ?
N7 Zn2 N6 C53 -3.4(4) . . . . ?
N5 Zn2 N6 C53 -158.5(4) . . . . ?
N8 Zn2 N6 C53 85.1(5) . . . . ?
N7 Zn2 N6 C50 179.7(4) . . . . ?
N5 Zn2 N6 C50 24.7(4) . . . . ?
N8 Zn2 N6 C50 -91.8(5) . . . . ?
N5 Zn2 N7 C58 -97.1(5) . . . . ?
N6 Zn2 N7 C58 173.5(4) . . . . ?
N8 Zn2 N7 C58 34.8(4) . . . . ?
N5 Zn2 N7 C55 82.3(6) . . . . ?
N6 Zn2 N7 C55 -7.2(4) . . . . ?
N8 Zn2 N7 C55 -145.9(4) . . . . ?
N7 Zn2 N8 C60 -44.4(4) . . . . ?
N5 Zn2 N8 C60 116.4(4) . . . . ?
N6 Zn2 N8 C60 -133.5(4) . . . . ?
N7 Zn2 N8 C63 175.5(4) . . . . ?
N5 Zn2 N8 C63 -23.7(5) . . . . ?
N6 Zn2 N8 C63 86.4(5) . . . . ?
C4 N1 C1 C2 0.8(6) . . . . ?
Zn1 N1 C1 C2 -170.3(4) . . . . ?
C4 N1 C1 C20 -170.4(5) . . . . ?
Zn1 N1 C1 C20 18.5(7) . . . . ?
N1 C1 C2 C3 0.3(7) . . . . ?
C20 C1 C2 C3 169.9(6) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C1 N1 C4 C5 166.3(5) . . . . ?
Zn1 N1 C4 C5 -22.8(7) . . . . ?
C1 N1 C4 C3 -1.5(6) . . . . ?
Zn1 N1 C4 C3 169.4(3) . . . . ?
C2 C3 C4 N1 1.6(6) . . . . ?
C2 C3 C4 C5 -165.6(5) . . . . ?
N1 C4 C5 C6 -3.1(8) . . . . ?
C3 C4 C5 C6 162.4(5) . . . . ?
N1 C4 C5 C27 -176.4(5) . . . . ?
C3 C4 C5 C27 -11.0(8) . . . . ?
C9 N2 C6 C5 -164.1(5) . . . . ?
Zn1 N2 C6 C5 12.9(7) . . . . ?
C9 N2 C6 C7 5.4(6) . . . . ?
Zn1 N2 C6 C7 -177.6(3) . . . . ?
C4 C5 C6 N2 7.7(8) . . . . ?
C27 C5 C6 N2 -179.1(5) . . . . ?
C4 C5 C6 C7 -159.8(5) . . . . ?
C27 C5 C6 C7 13.4(8) . . . . ?
N2 C6 C7 C8 -4.6(6) . . . . ?
C5 C6 C7 C8 164.6(5) . . . . ?
C6 C7 C8 C9 1.9(6) . . . . ?
C6 N2 C9 C10 173.4(5) . . . . ?
Zn1 N2 C9 C10 -3.6(8) . . . . ?
C6 N2 C9 C8 -4.3(6) . . . . ?
Zn1 N2 C9 C8 178.7(3) . . . . ?
C7 C8 C9 N2 1.5(6) . . . . ?
C7 C8 C9 C10 -176.2(5) . . . . ?
N2 C9 C10 C11 6.5(9) . . . . ?
C8 C9 C10 C11 -176.2(5) . . . . ?
N2 C9 C10 C33 -170.5(5) . . . . ?
C8 C9 C10 C33 6.7(8) . . . . ?
C14 N3 C11 C10 177.6(5) . . . . ?
Zn1 N3 C11 C10 -13.3(8) . . . . ?
C14 N3 C11 C12 -1.2(6) . . . . ?
Zn1 N3 C11 C12 167.9(4) . . . . ?
C9 C10 C11 N3 2.1(9) . . . . ?
C33 C10 C11 N3 179.2(5) . . . . ?
C9 C10 C11 C12 -179.3(5) . . . . ?
C33 C10 C11 C12 -2.3(9) . . . . ?
N3 C11 C12 C13 0.3(6) . . . . ?
C10 C11 C12 C13 -178.5(5) . . . . ?
C11 C12 C13 C14 0.8(6) . . . . ?
C11 N3 C14 C15 -175.0(5) . . . . ?
Zn1 N3 C14 C15 15.1(7) . . . . ?
C11 N3 C14 C13 1.7(6) . . . . ?
Zn1 N3 C14 C13 -168.3(4) . . . . ?
C12 C13 C14 N3 -1.5(6) . . . . ?
C12 C13 C14 C15 174.9(5) . . . . ?
N3 C14 C15 C16 9.2(9) . . . . ?
C13 C14 C15 C16 -166.8(6) . . . . ?
N3 C14 C15 C39 -174.3(5) . . . . ?
C13 C14 C15 C39 9.7(9) . . . . ?
C19 N4 C16 C15 173.8(5) . . . . ?
Zn1 N4 C16 C15 -37.8(7) . . . . ?
C19 N4 C16 C17 -2.9(6) . . . . ?
Zn1 N4 C16 C17 145.5(4) . . . . ?
C14 C15 C16 N4 5.8(9) . . . . ?
C39 C15 C16 N4 -170.7(5) . . . . ?
C14 C15 C16 C17 -177.9(5) . . . . ?
C39 C15 C16 C17 5.5(8) . . . . ?
N4 C16 C17 C18 1.7(6) . . . . ?
C15 C16 C17 C18 -175.1(5) . . . . ?
C16 C17 C18 C19 0.2(6) . . . . ?
C16 N4 C19 C19 -175.3(6) . . . 2_665 ?
Zn1 N4 C19 C19 43.7(9) . . . 2_665 ?
C16 N4 C19 C18 3.1(6) . . . . ?
Zn1 N4 C19 C18 -137.9(4) . . . . ?
C17 C18 C19 N4 -2.1(6) . . . . ?
C17 C18 C19 C19 176.2(7) . . . 2_665 ?
N1 C1 C20 O1 -2.8(8) . . . . ?
C2 C1 C20 O1 -171.9(6) . . . . ?
N1 C1 C20 C21 173.3(5) . . . . ?
C2 C1 C20 C21 4.2(9) . . . . ?
O1 C20 C21 C26 -104.4(7) . . . . ?
C1 C20 C21 C26 79.4(8) . . . . ?
O1 C20 C21 C22 72.4(8) . . . . ?
C1 C20 C21 C22 -103.8(7) . . . . ?
C26 C21 C22 F1 179.8(6) . . . . ?
C20 C21 C22 F1 2.7(9) . . . . ?
C26 C21 C22 C23 -1.5(10) . . . . ?
C20 C21 C22 C23 -178.6(6) . . . . ?
F1 C22 C23 C24 -177.1(7) . . . . ?
C21 C22 C23 C24 4.2(11) . . . . ?
F1 C22 C23 F2 0.9(10) . . . . ?
C21 C22 C23 F2 -177.9(6) . . . . ?
F2 C23 C24 F3 0.9(12) . . . . ?
C22 C23 C24 F3 178.9(6) . . . . ?
F2 C23 C24 C25 177.6(7) . . . . ?
C22 C23 C24 C25 -4.4(13) . . . . ?
C23 C24 C25 F4 -177.6(8) . . . . ?
F3 C24 C25 F4 -0.9(14) . . . . ?
C23 C24 C25 C26 2.2(14) . . . . ?
F3 C24 C25 C26 178.9(7) . . . . ?
C22 C21 C26 F5 179.9(6) . . . . ?
C20 C21 C26 F5 -3.1(10) . . . . ?
C22 C21 C26 C25 -0.9(11) . . . . ?
C20 C21 C26 C25 176.1(7) . . . . ?
F4 C25 C26 F5 -0.4(13) . . . . ?
C24 C25 C26 F5 179.8(8) . . . . ?
F4 C25 C26 C21 -179.6(8) . . . . ?
C24 C25 C26 C21 0.6(13) . . . . ?
C6 C5 C27 C32 115.3(7) . . . . ?
C4 C5 C27 C32 -71.0(7) . . . . ?
C6 C5 C27 C28 -67.5(8) . . . . ?
C4 C5 C27 C28 106.2(6) . . . . ?
C32 C27 C28 F6 177.1(5) . . . . ?
C5 C27 C28 F6 -0.2(9) . . . . ?
C32 C27 C28 C29 -1.9(9) . . . . ?
C5 C27 C28 C29 -179.3(5) . . . . ?
F6 C28 C29 F7 2.5(8) . . . . ?
C27 C28 C29 F7 -178.4(5) . . . . ?
F6 C28 C29 C30 -177.7(5) . . . . ?
C27 C28 C29 C30 1.4(9) . . . . ?
F7 C29 C30 F8 1.1(9) . . . . ?
C28 C29 C30 F8 -178.6(6) . . . . ?
F7 C29 C30 C31 -179.9(6) . . . . ?
C28 C29 C30 C31 0.3(10) . . . . ?
F8 C30 C31 F9 -3.8(11) . . . . ?
C29 C30 C31 F9 177.2(6) . . . . ?
F8 C30 C31 C32 177.7(6) . . . . ?
C29 C30 C31 C32 -1.2(11) . . . . ?
C28 C27 C32 F10 -177.9(6) . . . . ?
C5 C27 C32 F10 -0.5(10) . . . . ?
C28 C27 C32 C31 1.0(10) . . . . ?
C5 C27 C32 C31 178.3(6) . . . . ?
F9 C31 C32 F10 1.0(11) . . . . ?
C30 C31 C32 F10 179.4(6) . . . . ?
F9 C31 C32 C27 -177.9(7) . . . . ?
C30 C31 C32 C27 0.6(12) . . . . ?
C11 C10 C33 C38 -71.3(7) . . . . ?
C9 C10 C33 C38 105.9(6) . . . . ?
C11 C10 C33 C34 110.2(6) . . . . ?
C9 C10 C33 C34 -72.6(7) . . . . ?
C38 C33 C34 F11 178.2(5) . . . . ?
C10 C33 C34 F11 -3.2(8) . . . . ?
C38 C33 C34 C35 -2.1(8) . . . . ?
C10 C33 C34 C35 176.4(5) . . . . ?
F11 C34 C35 F12 -0.3(8) . . . . ?
C33 C34 C35 F12 -179.9(5) . . . . ?
F11 C34 C35 C36 179.7(5) . . . . ?
C33 C34 C35 C36 0.1(9) . . . . ?
F12 C35 C36 F13 0.3(9) . . . . ?
C34 C35 C36 F13 -179.8(5) . . . . ?
F12 C35 C36 C37 -178.4(6) . . . . ?
C34 C35 C36 C37 1.5(10) . . . . ?
F13 C36 C37 F14 0.6(10) . . . . ?
C35 C36 C37 F14 179.3(6) . . . . ?
F13 C36 C37 C38 -179.7(5) . . . . ?
C35 C36 C37 C38 -1.0(10) . . . . ?
C34 C33 C38 F15 -177.8(5) . . . . ?
C10 C33 C38 F15 3.6(8) . . . . ?
C34 C33 C38 C37 2.7(8) . . . . ?
C10 C33 C38 C37 -175.9(5) . . . . ?
F14 C37 C38 F15 -1.0(8) . . . . ?
C36 C37 C38 F15 179.3(5) . . . . ?
F14 C37 C38 C33 178.5(5) . . . . ?
C36 C37 C38 C33 -1.2(9) . . . . ?
C14 C15 C39 C40 -81.5(7) . . . . ?
C16 C15 C39 C40 95.4(7) . . . . ?
C14 C15 C39 C44 102.0(6) . . . . ?
C16 C15 C39 C44 -81.1(7) . . . . ?
C44 C39 C40 F16 -179.5(6) . . . . ?
C15 C39 C40 F16 3.8(9) . . . . ?
C44 C39 C40 C41 -1.9(9) . . . . ?
C15 C39 C40 C41 -178.6(6) . . . . ?
F16 C40 C41 F17 -0.1(10) . . . . ?
C39 C40 C41 F17 -177.8(6) . . . . ?
F16 C40 C41 C42 179.0(7) . . . . ?
C39 C40 C41 C42 1.3(11) . . . . ?
F17 C41 C42 C43 178.5(7) . . . . ?
C40 C41 C42 C43 -0.5(11) . . . . ?
F17 C41 C42 F18 -0.6(11) . . . . ?
C40 C41 C42 F18 -179.6(6) . . . . ?
F18 C42 C43 F19 -1.9(10) . . . . ?
C41 C42 C43 F19 179.1(6) . . . . ?
F18 C42 C43 C44 179.5(5) . . . . ?
C41 C42 C43 C44 0.4(10) . . . . ?
C40 C39 C44 F20 -179.0(5) . . . . ?
C15 C39 C44 F20 -2.3(8) . . . . ?
C40 C39 C44 C43 1.7(8) . . . . ?
C15 C39 C44 C43 178.4(5) . . . . ?
F19 C43 C44 F20 1.0(8) . . . . ?
C42 C43 C44 F20 179.6(6) . . . . ?
F19 C43 C44 C39 -179.7(5) . . . . ?
C42 C43 C44 C39 -1.1(9) . . . . ?
C48 N5 C45 C46 -1.4(6) . . . . ?
Zn2 N5 C45 C46 169.6(4) . . . . ?
C48 N5 C45 C64 173.8(5) . . . . ?
Zn2 N5 C45 C64 -15.2(7) . . . . ?
N5 C45 C46 C47 -0.1(6) . . . . ?
C64 C45 C46 C47 -174.7(5) . . . . ?
C45 C46 C47 C48 1.6(6) . . . . ?
C45 N5 C48 C47 2.4(6) . . . . ?
Zn2 N5 C48 C47 -168.7(3) . . . . ?
C45 N5 C48 C49 -171.4(5) . . . . ?
Zn2 N5 C48 C49 17.5(7) . . . . ?
C46 C47 C48 N5 -2.5(6) . . . . ?
C46 C47 C48 C49 170.9(5) . . . . ?
N5 C48 C49 C50 2.5(8) . . . . ?
C47 C48 C49 C50 -170.2(5) . . . . ?
N5 C48 C49 C71 174.8(5) . . . . ?
C47 C48 C49 C71 2.1(8) . . . . ?
C53 N6 C50 C49 167.1(5) . . . . ?
Zn2 N6 C50 C49 -15.5(7) . . . . ?
C53 N6 C50 C51 -4.5(6) . . . . ?
Zn2 N6 C50 C51 172.8(3) . . . . ?
C48 C49 C50 N6 -3.2(8) . . . . ?
C71 C49 C50 N6 -175.4(5) . . . . ?
C48 C49 C50 C51 166.7(5) . . . . ?
C71 C49 C50 C51 -5.5(8) . . . . ?
N6 C50 C51 C52 2.6(6) . . . . ?
C49 C50 C51 C52 -168.6(5) . . . . ?
C50 C51 C52 C53 0.2(6) . . . . ?
C50 N6 C53 C54 -172.5(5) . . . . ?
Zn2 N6 C53 C54 10.2(7) . . . . ?
C50 N6 C53 C52 4.8(6) . . . . ?
Zn2 N6 C53 C52 -172.5(3) . . . . ?
C51 C52 C53 N6 -3.1(6) . . . . ?
C51 C52 C53 C54 174.0(5) . . . . ?
N6 C53 C54 C55 -7.1(8) . . . . ?
C52 C53 C54 C55 176.2(5) . . . . ?
N6 C53 C54 C77 175.2(5) . . . . ?
C52 C53 C54 C77 -1.6(8) . . . . ?
C58 N7 C55 C54 -168.9(5) . . . . ?
Zn2 N7 C55 C54 11.7(8) . . . . ?
C58 N7 C55 C56 6.2(6) . . . . ?
Zn2 N7 C55 C56 -173.2(3) . . . . ?
C53 C54 C55 N7 -4.3(9) . . . . ?
C77 C54 C55 N7 173.4(5) . . . . ?
C53 C54 C55 C56 -178.5(5) . . . . ?
C77 C54 C55 C56 -0.8(8) . . . . ?
N7 C55 C56 C57 -3.4(6) . . . . ?
C54 C55 C56 C57 171.5(5) . . . . ?
C55 C56 C57 C58 -0.6(6) . . . . ?
C55 N7 C58 C59 166.7(5) . . . . ?
Zn2 N7 C58 C59 -13.9(7) . . . . ?
C55 N7 C58 C57 -6.5(6) . . . . ?
Zn2 N7 C58 C57 172.9(3) . . . . ?
C56 C57 C58 N7 4.5(6) . . . . ?
C56 C57 C58 C59 -168.2(6) . . . . ?
N7 C58 C59 C60 -9.6(9) . . . . ?
C57 C58 C59 C60 162.1(6) . . . . ?
N7 C58 C59 C83 178.1(5) . . . . ?
C57 C58 C59 C83 -10.2(9) . . . . ?
C63 N8 C60 C59 -172.6(5) . . . . ?
Zn2 N8 C60 C59 39.1(6) . . . . ?
C63 N8 C60 C61 3.4(5) . . . . ?
Zn2 N8 C60 C61 -145.0(3) . . . . ?
C58 C59 C60 N8 -6.2(9) . . . . ?
C83 C59 C60 N8 166.4(5) . . . . ?
C58 C59 C60 C61 178.6(5) . . . . ?
C83 C59 C60 C61 -8.9(8) . . . . ?
N8 C60 C61 C62 -1.3(6) . . . . ?
C59 C60 C61 C62 174.6(5) . . . . ?
C60 C61 C62 C63 -1.3(6) . . . . ?
C60 N8 C63 C63 174.3(6) . . . 2_576 ?
Zn2 N8 C63 C63 -43.0(8) . . . 2_576 ?
C60 N8 C63 C62 -4.2(6) . . . . ?
Zn2 N8 C63 C62 138.5(4) . . . . ?
C61 C62 C63 N8 3.4(6) . . . . ?
C61 C62 C63 C63 -174.9(7) . . . 2_576 ?
N5 C45 C64 O2 4.1(8) . . . . ?
C46 C45 C64 O2 178.3(5) . . . . ?
N5 C45 C64 C65 -171.8(5) . . . . ?
C46 C45 C64 C65 2.4(8) . . . . ?
O2 C64 C65 C66 -100.9(7) . . . . ?
C45 C64 C65 C66 75.2(8) . . . . ?
O2 C64 C65 C70 83.1(8) . . . . ?
C45 C64 C65 C70 -100.9(7) . . . . ?
C70 C65 C66 F21 177.1(6) . . . . ?
C64 C65 C66 F21 0.8(10) . . . . ?
C70 C65 C66 C67 -1.5(11) . . . . ?
C64 C65 C66 C67 -177.8(7) . . . . ?
F21 C66 C67 C68 -178.4(8) . . . . ?
C65 C66 C67 C68 0.2(12) . . . . ?
F21 C66 C67 F22 -1.5(11) . . . . ?
C65 C66 C67 F22 177.2(7) . . . . ?
F22 C67 C68 C69 -176.3(8) . . . . ?
C66 C67 C68 C69 0.7(14) . . . . ?
F22 C67 C68 F23 1.3(13) . . . . ?
C66 C67 C68 F23 178.2(8) . . . . ?
C67 C68 C69 F24 176.9(8) . . . . ?
F23 C68 C69 F24 -0.7(15) . . . . ?
C67 C68 C69 C70 -0.3(15) . . . . ?
F23 C68 C69 C70 -177.9(8) . . . . ?
C66 C65 C70 F25 -176.3(7) . . . . ?
C64 C65 C70 F25 -0.1(11) . . . . ?
C66 C65 C70 C69 1.9(11) . . . . ?
C64 C65 C70 C69 178.1(7) . . . . ?
C68 C69 C70 F25 177.1(9) . . . . ?
F24 C69 C70 F25 -0.2(13) . . . . ?
C68 C69 C70 C65 -1.1(14) . . . . ?
F24 C69 C70 C65 -178.4(8) . . . . ?
C50 C49 C71 C72 -88.3(7) . . . . ?
C48 C49 C71 C72 98.6(7) . . . . ?
C50 C49 C71 C76 93.2(6) . . . . ?
C48 C49 C71 C76 -79.9(6) . . . . ?
C76 C71 C72 F26 -179.3(5) . . . . ?
C49 C71 C72 F26 2.1(9) . . . . ?
C76 C71 C72 C73 0.5(9) . . . . ?
C49 C71 C72 C73 -178.0(5) . . . . ?
F26 C72 C73 F27 -0.9(9) . . . . ?
C71 C72 C73 F27 179.3(5) . . . . ?
F26 C72 C73 C74 178.7(6) . . . . ?
C71 C72 C73 C74 -1.1(10) . . . . ?
F27 C73 C74 C75 -179.9(6) . . . . ?
C72 C73 C74 C75 0.6(11) . . . . ?
F27 C73 C74 F28 3.4(10) . . . . ?
C72 C73 C74 F28 -176.2(6) . . . . ?
C73 C74 C75 F29 -178.3(6) . . . . ?
F28 C74 C75 F29 -1.6(10) . . . . ?
C73 C74 C75 C76 0.5(11) . . . . ?
F28 C74 C75 C76 177.2(6) . . . . ?
C72 C71 C76 F30 178.2(5) . . . . ?
C49 C71 C76 F30 -3.1(8) . . . . ?
C72 C71 C76 C75 0.5(8) . . . . ?
C49 C71 C76 C75 179.2(5) . . . . ?
C74 C75 C76 F30 -178.8(6) . . . . ?
F29 C75 C76 F30 0.0(9) . . . . ?
C74 C75 C76 C71 -1.1(9) . . . . ?
F29 C75 C76 C71 177.8(5) . . . . ?
C55 C54 C77 C82 -66.3(7) . . . . ?
C53 C54 C77 C82 111.7(6) . . . . ?
C55 C54 C77 C78 118.3(6) . . . . ?
C53 C54 C77 C78 -63.7(7) . . . . ?
C82 C77 C78 F31 179.2(5) . . . . ?
C54 C77 C78 F31 -5.2(8) . . . . ?
C82 C77 C78 C79 -1.4(8) . . . . ?
C54 C77 C78 C79 174.3(5) . . . . ?
F31 C78 C79 F32 0.4(8) . . . . ?
C77 C78 C79 F32 -179.1(5) . . . . ?
F31 C78 C79 C80 178.9(5) . . . . ?
C77 C78 C79 C80 -0.6(9) . . . . ?
F32 C79 C80 F33 0.6(9) . . . . ?
C78 C79 C80 F33 -178.0(5) . . . . ?
F32 C79 C80 C81 -179.5(5) . . . . ?
C78 C79 C80 C81 1.9(9) . . . . ?
F33 C80 C81 F34 -0.7(9) . . . . ?
C79 C80 C81 F34 179.4(5) . . . . ?
F33 C80 C81 C82 178.6(5) . . . . ?
C79 C80 C81 C82 -1.3(9) . . . . ?
F34 C81 C82 F35 -0.6(8) . . . . ?
C80 C81 C82 F35 -179.9(5) . . . . ?
F34 C81 C82 C77 178.6(5) . . . . ?
C80 C81 C82 C77 -0.7(9) . . . . ?
C78 C77 C82 F35 -178.8(5) . . . . ?
C54 C77 C82 F35 5.5(8) . . . . ?
C78 C77 C82 C81 2.0(8) . . . . ?
C54 C77 C82 C81 -173.6(5) . . . . ?
C58 C59 C83 C84 -68.4(8) . . . . ?
C60 C59 C83 C84 118.6(6) . . . . ?
C58 C59 C83 C88 113.3(6) . . . . ?
C60 C59 C83 C88 -59.8(7) . . . . ?
C88 C83 C84 F36 -179.7(5) . . . . ?
C59 C83 C84 F36 1.8(8) . . . . ?
C88 C83 C84 C85 2.9(9) . . . . ?
C59 C83 C84 C85 -175.5(6) . . . . ?
F36 C84 C85 F37 2.3(10) . . . . ?
C83 C84 C85 F37 179.6(6) . . . . ?
F36 C84 C85 C86 -178.0(6) . . . . ?
C83 C84 C85 C86 -0.6(10) . . . . ?
F37 C85 C86 C87 179.2(7) . . . . ?
C84 C85 C86 C87 -0.6(11) . . . . ?
F37 C85 C86 F38 -3.0(11) . . . . ?
C84 C85 C86 F38 177.2(6) . . . . ?
F38 C86 C87 F39 2.4(10) . . . . ?
C85 C86 C87 F39 -179.8(6) . . . . ?
F38 C86 C87 C88 -178.5(6) . . . . ?
C85 C86 C87 C88 -0.7(11) . . . . ?
C86 C87 C88 F40 179.2(6) . . . . ?
F39 C87 C88 F40 -1.7(9) . . . . ?
C86 C87 C88 C83 3.3(10) . . . . ?
F39 C87 C88 C83 -177.6(5) . . . . ?
C84 C83 C88 F40 180.0(5) . . . . ?
C59 C83 C88 F40 -1.6(8) . . . . ?
C84 C83 C88 C87 -4.3(8) . . . . ?
C59 C83 C88 C87 174.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.072
