# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1816357'
_audit_update_record             
;
2018-01-11 deposited with the CCDC.
2018-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H50 F24 Mn2 N6 O14'
_chemical_formula_weight         1620.92

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_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                   9.0754(18)
_cell_length_b                   10.218(2)
_cell_length_c                   20.432(4)
_cell_angle_alpha                76.34(3)
_cell_angle_beta                 80.19(3)
_cell_angle_gamma                68.14(3)
_cell_volume                     1701.6(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    3810
_cell_measurement_theta_min      2.0602
_cell_measurement_theta_max      27.8426

_exptl_crystal_description       Prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             818
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5058
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(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       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13901
_diffrn_reflns_av_R_equivalents  0.1126
_diffrn_reflns_av_sigmaI/netI    0.1815
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5930
_reflns_number_gt                2331
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_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)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5930
_refine_ls_number_parameters     473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1569
_refine_ls_R_factor_gt           0.0870
_refine_ls_wR_factor_ref         0.2053
_refine_ls_wR_factor_gt          0.1766
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.004
_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
Mn1 Mn 0.26612(13) 0.24160(11) 0.22758(5) 0.0388(3) Uani 1 1 d . . .
F1 F 0.1070(6) 0.0060(5) 0.0476(2) 0.0802(16) Uani 1 1 d . . .
F2 F 0.0979(5) 0.2232(4) 0.01854(19) 0.0607(13) Uani 1 1 d . . .
F3 F 0.3222(6) 0.0521(6) 0.0315(2) 0.0841(17) Uani 1 1 d . . .
F4 F 0.0969(6) -0.2343(5) 0.2730(2) 0.0675(14) Uani 1 1 d . . .
F5 F 0.0065(8) -0.1017(5) 0.3460(3) 0.114(2) Uani 1 1 d . . .
F6 F 0.2566(8) -0.2146(6) 0.3308(3) 0.117(3) Uani 1 1 d . . .
F7 F 0.4745(6) 0.0984(6) 0.4390(2) 0.0772(16) Uani 1 1 d . . .
F8 F 0.6810(7) -0.0763(6) 0.4169(2) 0.0978(19) Uani 1 1 d . . .
F9 F 0.4538(8) -0.0977(6) 0.4281(2) 0.114(2) Uani 1 1 d . . .
F10 F 0.8324(7) -0.2074(6) 0.1993(3) 0.1000(19) Uani 1 1 d . . .
F11 F 0.7782(5) -0.0326(5) 0.1158(3) 0.0787(16) Uani 1 1 d . . .
F12 F 0.6373(5) -0.1674(5) 0.1419(2) 0.0655(14) Uani 1 1 d . . .
O1 O 0.1807(5) 0.2198(5) 0.1386(2) 0.0376(12) Uani 1 1 d . . .
O2 O 0.1582(5) 0.0823(5) 0.2761(2) 0.0403(12) Uani 1 1 d . . .
O3 O 0.3987(6) 0.1652(5) 0.3140(2) 0.0459(13) Uani 1 1 d . . .
O4 O 0.4879(5) 0.0969(5) 0.1836(2) 0.0416(12) Uani 1 1 d . . .
O5 O 0.0873(5) 0.4009(5) 0.2786(2) 0.0442(13) Uani 1 1 d . . .
O6 O -0.3832(6) 0.3085(6) 0.3454(2) 0.0562(15) Uani 1 1 d . . .
O7 O 0.2559(5) 0.5715(5) -0.0218(2) 0.0391(12) Uani 1 1 d . . .
N1 N -0.0356(7) 0.3779(6) 0.3154(3) 0.0398(15) Uani 1 1 d . . .
N2 N -0.2558(7) 0.3314(6) 0.3473(3) 0.0436(16) Uani 1 1 d . . .
N3 N 0.3245(6) 0.4338(6) 0.1748(3) 0.0338(14) Uani 1 1 d . . .
C1 C 0.1749(10) 0.0950(8) 0.0574(4) 0.049(2) Uani 1 1 d . . .
C2 C 0.1631(8) 0.1086(8) 0.1305(4) 0.0408(18) Uani 1 1 d . . .
C3 C 0.1462(8) -0.0061(7) 0.1809(3) 0.0419(18) Uani 1 1 d . . .
H3 H 0.1353 -0.0832 0.1680 0.050 Uiso 1 1 calc R . .
C4 C 0.1451(8) -0.0093(7) 0.2481(4) 0.0389(18) Uani 1 1 d . . .
C5 C 0.1246(13) -0.1392(9) 0.3004(4) 0.062(3) Uani 1 1 d . . .
C6 C 0.5321(12) -0.0074(11) 0.4038(4) 0.067(3) Uani 1 1 d . . .
C7 C 0.5097(10) 0.0510(9) 0.3279(4) 0.046(2) Uani 1 1 d . . .
C8 C 0.6160(9) -0.0372(8) 0.2829(4) 0.053(2) Uani 1 1 d . . .
H8 H 0.7007 -0.1172 0.2997 0.063 Uiso 1 1 calc R . .
C9 C 0.5947(9) -0.0052(8) 0.2139(4) 0.0396(19) Uani 1 1 d . . .
C10 C 0.7137(11) -0.1062(8) 0.1681(4) 0.058(2) Uani 1 1 d . . .
C11 C 0.0828(10) 0.3304(12) 0.4212(4) 0.101(4) Uani 1 1 d . . .
H11A H 0.1279 0.2287 0.4225 0.152 Uiso 1 1 calc R . .
H11B H 0.0600 0.3486 0.4665 0.152 Uiso 1 1 calc R . .
H11C H 0.1573 0.3749 0.3966 0.152 Uiso 1 1 calc R . .
C12 C -0.1432(11) 0.5565(9) 0.3868(4) 0.083(3) Uani 1 1 d . . .
H12A H -0.0748 0.6044 0.3591 0.124 Uiso 1 1 calc R . .
H12B H -0.1573 0.5734 0.4321 0.124 Uiso 1 1 calc R . .
H12C H -0.2449 0.5928 0.3687 0.124 Uiso 1 1 calc R . .
C13 C -0.0654(9) 0.3901(9) 0.3875(3) 0.047(2) Uani 1 1 d . . .
C14 C -0.3239(10) 0.3771(10) 0.4637(4) 0.079(3) Uani 1 1 d . . .
H14A H -0.3855 0.4747 0.4458 0.119 Uiso 1 1 calc R . .
H14B H -0.2804 0.3738 0.5039 0.119 Uiso 1 1 calc R . .
H14C H -0.3911 0.3199 0.4743 0.119 Uiso 1 1 calc R . .
C15 C -0.1917(10) 0.3198(9) 0.4125(4) 0.053(2) Uani 1 1 d . . .
C16 C -0.1116(11) 0.1526(9) 0.4399(4) 0.075(3) Uani 1 1 d . . .
H16A H -0.1884 0.1065 0.4440 0.113 Uiso 1 1 calc R . .
H16B H -0.0751 0.1379 0.4834 0.113 Uiso 1 1 calc R . .
H16C H -0.0228 0.1124 0.4089 0.113 Uiso 1 1 calc R . .
C17 C -0.1538(8) 0.3557(7) 0.2934(3) 0.0364(17) Uani 1 1 d . . .
C18 C -0.1736(8) 0.3674(7) 0.2232(3) 0.0359(17) Uani 1 1 d . . .
C19 C -0.1332(8) 0.4716(7) 0.1729(3) 0.0403(19) Uani 1 1 d . . .
H19 H -0.0864 0.5291 0.1843 0.048 Uiso 1 1 calc R . .
C20 C 0.1624(8) 0.5105(7) -0.1066(3) 0.0390(18) Uani 1 1 d . . .
H20 H 0.1384 0.4392 -0.0739 0.047 Uiso 1 1 calc R . .
C21 C 0.2286(8) 0.6007(7) -0.0888(3) 0.0369(17) Uani 1 1 d . . .
C22 C 0.2644(8) 0.7069(7) -0.1367(3) 0.0349(17) Uani 1 1 d . . .
H22 H 0.3033 0.7693 -0.1245 0.042 Uiso 1 1 calc R . .
C23 C 0.2413(8) 0.7191(7) -0.2038(3) 0.0372(17) Uani 1 1 d . . .
H23A H 0.3446 0.7042 -0.2294 0.045 Uiso 1 1 calc R . .
H23B H 0.1758 0.8180 -0.2193 0.045 Uiso 1 1 calc R . .
C24 C 0.3153(8) 0.6637(7) 0.0003(3) 0.0374(17) Uani 1 1 d . . .
H24A H 0.2395 0.7611 -0.0060 0.045 Uiso 1 1 calc R . .
H24B H 0.4153 0.6642 -0.0255 0.045 Uiso 1 1 calc R . .
C25 C 0.3398(8) 0.6067(7) 0.0739(3) 0.0344(17) Uani 1 1 d . . .
C26 C 0.4066(7) 0.6697(7) 0.1086(3) 0.0380(18) Uani 1 1 d . . .
H26 H 0.4370 0.7475 0.0863 0.046 Uiso 1 1 calc R . .
C27 C 0.4272(8) 0.6160(7) 0.1761(3) 0.0366(17) Uani 1 1 d . . .
H27 H 0.4689 0.6589 0.2002 0.044 Uiso 1 1 calc R . .
C28 C 0.3854(8) 0.4979(7) 0.2078(3) 0.0377(17) Uani 1 1 d . . .
H28 H 0.3999 0.4619 0.2534 0.045 Uiso 1 1 calc R . .
C29 C 0.3015(8) 0.4871(7) 0.1094(3) 0.0346(17) Uani 1 1 d . . .
H29 H 0.2584 0.4428 0.0867 0.042 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
Mn1 O3 2.133(5) . ?
Mn1 O5 2.152(5) . ?
Mn1 O2 2.165(4) . ?
Mn1 O1 2.182(4) . ?
Mn1 O4 2.200(5) . ?
Mn1 N3 2.209(5) . ?
F1 C1 1.339(7) . ?
F2 C1 1.360(8) . ?
F3 C1 1.300(8) . ?
F4 C5 1.343(8) . ?
F5 C5 1.299(9) . ?
F6 C5 1.325(10) . ?
F7 C6 1.333(10) . ?
F8 C6 1.312(9) . ?
F9 C6 1.324(8) . ?
F10 C10 1.315(9) . ?
F11 C10 1.337(8) . ?
F12 C10 1.329(8) . ?
O1 C2 1.255(7) . ?
O2 C4 1.256(7) . ?
O3 C7 1.233(9) . ?
O4 C9 1.248(8) . ?
O5 N1 1.300(6) . ?
O6 N2 1.270(6) . ?
O7 C21 1.375(7) . ?
O7 C24 1.430(7) . ?
N1 C17 1.340(7) . ?
N1 C13 1.478(8) . ?
N2 C17 1.351(8) . ?
N2 C15 1.505(9) . ?
N3 C29 1.339(7) . ?
N3 C28 1.340(7) . ?
C1 C2 1.515(9) . ?
C2 C3 1.403(8) . ?
C3 C4 1.363(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.544(9) . ?
C6 C7 1.544(10) . ?
C7 C8 1.424(10) . ?
C8 C9 1.401(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.544(10) . ?
C11 C13 1.470(10) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.576(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C15 1.527(9) . ?
C14 C15 1.489(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.588(10) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.448(8) . ?
C18 C23 1.402(8) 2_565 ?
C18 C19 1.404(8) . ?
C19 C20 1.379(8) 2_565 ?
C19 H19 0.9300 . ?
C20 C19 1.379(8) 2_565 ?
C20 C21 1.411(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(8) . ?
C22 C23 1.392(8) . ?
C22 H22 0.9300 . ?
C23 C18 1.402(8) 2_565 ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.501(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.392(8) . ?
C25 C29 1.398(8) . ?
C26 C27 1.376(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?

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
O3 Mn1 O5 89.60(19) . . ?
O3 Mn1 O2 84.44(17) . . ?
O5 Mn1 O2 91.27(17) . . ?
O3 Mn1 O1 154.77(18) . . ?
O5 Mn1 O1 111.57(18) . . ?
O2 Mn1 O1 81.63(16) . . ?
O3 Mn1 O4 81.27(19) . . ?
O5 Mn1 O4 166.39(16) . . ?
O2 Mn1 O4 97.82(17) . . ?
O1 Mn1 O4 79.92(17) . . ?
O3 Mn1 N3 103.72(18) . . ?
O5 Mn1 N3 80.20(18) . . ?
O2 Mn1 N3 168.04(19) . . ?
O1 Mn1 N3 93.66(18) . . ?
O4 Mn1 N3 92.13(18) . . ?
C2 O1 Mn1 125.4(4) . . ?
C4 O2 Mn1 125.0(4) . . ?
C7 O3 Mn1 128.2(5) . . ?
C9 O4 Mn1 128.1(5) . . ?
N1 O5 Mn1 122.5(4) . . ?
C21 O7 C24 117.7(5) . . ?
O5 N1 C17 126.4(6) . . ?
O5 N1 C13 120.5(5) . . ?
C17 N1 C13 112.8(5) . . ?
O6 N2 C17 125.8(6) . . ?
O6 N2 C15 122.8(5) . . ?
C17 N2 C15 111.2(6) . . ?
C29 N3 C28 119.0(5) . . ?
C29 N3 Mn1 120.8(4) . . ?
C28 N3 Mn1 120.3(4) . . ?
F3 C1 F1 107.6(7) . . ?
F3 C1 F2 107.2(6) . . ?
F1 C1 F2 104.4(6) . . ?
F3 C1 C2 111.7(6) . . ?
F1 C1 C2 114.3(6) . . ?
F2 C1 C2 111.2(6) . . ?
O1 C2 C3 127.2(7) . . ?
O1 C2 C1 114.7(6) . . ?
C3 C2 C1 117.9(6) . . ?
C4 C3 C2 122.8(6) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
O2 C4 C3 128.9(6) . . ?
O2 C4 C5 111.7(6) . . ?
C3 C4 C5 119.4(7) . . ?
F5 C5 F6 108.9(8) . . ?
F5 C5 F4 105.8(7) . . ?
F6 C5 F4 104.5(8) . . ?
F5 C5 C4 112.6(8) . . ?
F6 C5 C4 111.0(7) . . ?
F4 C5 C4 113.7(7) . . ?
F8 C6 F9 107.3(8) . . ?
F8 C6 F7 106.8(8) . . ?
F9 C6 F7 107.7(8) . . ?
F8 C6 C7 114.1(8) . . ?
F9 C6 C7 109.6(7) . . ?
F7 C6 C7 111.2(8) . . ?
O3 C7 C8 128.3(7) . . ?
O3 C7 C6 116.1(8) . . ?
C8 C7 C6 115.6(8) . . ?
C9 C8 C7 120.9(7) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
O4 C9 C8 127.5(8) . . ?
O4 C9 C10 114.3(6) . . ?
C8 C9 C10 118.2(7) . . ?
F10 C10 F12 108.7(6) . . ?
F10 C10 F11 106.8(7) . . ?
F12 C10 F11 106.3(7) . . ?
F10 C10 C9 114.0(7) . . ?
F12 C10 C9 109.7(7) . . ?
F11 C10 C9 111.0(6) . . ?
C13 C11 H11A 109.5 . . ?
C13 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C13 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 N1 112.0(6) . . ?
C11 C13 C15 118.1(7) . . ?
N1 C13 C15 101.3(5) . . ?
C11 C13 C12 110.0(7) . . ?
N1 C13 C12 104.7(6) . . ?
C15 C13 C12 109.6(7) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14 C15 N2 110.7(7) . . ?
C14 C15 C13 120.2(7) . . ?
N2 C15 C13 101.5(5) . . ?
C14 C15 C16 107.1(6) . . ?
N2 C15 C16 105.5(6) . . ?
C13 C15 C16 111.0(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 N2 108.3(6) . . ?
N1 C17 C18 125.2(6) . . ?
N2 C17 C18 126.3(6) . . ?
C23 C18 C19 118.0(6) 2_565 . ?
C23 C18 C17 121.3(6) 2_565 . ?
C19 C18 C17 120.5(6) . . ?
C20 C19 C18 120.6(6) 2_565 . ?
C20 C19 H19 119.7 2_565 . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.8(6) 2_565 . ?
C19 C20 H20 120.1 2_565 . ?
C21 C20 H20 120.1 . . ?
O7 C21 C22 124.3(6) . . ?
O7 C21 C20 114.9(5) . . ?
C22 C21 C20 120.8(6) . . ?
C21 C22 C23 118.6(6) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C22 C23 C18 122.0(6) . 2_565 ?
C22 C23 H23A 106.8 . . ?
C18 C23 H23A 106.8 2_565 . ?
C22 C23 H23B 106.8 . . ?
C18 C23 H23B 106.8 2_565 . ?
H23A C23 H23B 106.7 . . ?
O7 C24 C25 107.3(5) . . ?
O7 C24 H24A 110.3 . . ?
C25 C24 H24A 110.3 . . ?
O7 C24 H24B 110.2 . . ?
C25 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
C26 C25 C29 117.7(6) . . ?
C26 C25 C24 120.5(5) . . ?
C29 C25 C24 121.7(6) . . ?
C27 C26 C25 119.5(6) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 119.4(6) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
N3 C28 C27 121.9(6) . . ?
N3 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
N3 C29 C25 122.5(6) . . ?
N3 C29 H29 118.8 . . ?
C25 C29 H29 118.8 . . ?

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
O3 Mn1 O1 C2 28.4(7) . . . . ?
O5 Mn1 O1 C2 -116.8(5) . . . . ?
O2 Mn1 O1 C2 -28.8(5) . . . . ?
O4 Mn1 O1 C2 70.8(5) . . . . ?
N3 Mn1 O1 C2 162.3(5) . . . . ?
O3 Mn1 O2 C4 -129.8(6) . . . . ?
O5 Mn1 O2 C4 140.8(6) . . . . ?
O1 Mn1 O2 C4 29.2(5) . . . . ?
O4 Mn1 O2 C4 -49.4(6) . . . . ?
N3 Mn1 O2 C4 96.6(10) . . . . ?
O5 Mn1 O3 C7 164.9(6) . . . . ?
O2 Mn1 O3 C7 73.6(6) . . . . ?
O1 Mn1 O3 C7 17.0(8) . . . . ?
O4 Mn1 O3 C7 -25.2(6) . . . . ?
N3 Mn1 O3 C7 -115.3(6) . . . . ?
O3 Mn1 O4 C9 20.2(5) . . . . ?
O5 Mn1 O4 C9 68.6(9) . . . . ?
O2 Mn1 O4 C9 -62.9(5) . . . . ?
O1 Mn1 O4 C9 -142.9(5) . . . . ?
N3 Mn1 O4 C9 123.8(5) . . . . ?
O3 Mn1 O5 N1 -91.0(4) . . . . ?
O2 Mn1 O5 N1 -6.6(4) . . . . ?
O1 Mn1 O5 N1 74.9(5) . . . . ?
O4 Mn1 O5 N1 -138.6(7) . . . . ?
N3 Mn1 O5 N1 165.0(5) . . . . ?
Mn1 O5 N1 C17 -65.1(8) . . . . ?
Mn1 O5 N1 C13 121.7(6) . . . . ?
O3 Mn1 N3 C29 160.6(5) . . . . ?
O5 Mn1 N3 C29 -112.2(5) . . . . ?
O2 Mn1 N3 C29 -67.2(11) . . . . ?
O1 Mn1 N3 C29 -1.0(5) . . . . ?
O4 Mn1 N3 C29 79.1(5) . . . . ?
O3 Mn1 N3 C28 -18.6(5) . . . . ?
O5 Mn1 N3 C28 68.6(5) . . . . ?
O2 Mn1 N3 C28 113.6(9) . . . . ?
O1 Mn1 N3 C28 179.8(5) . . . . ?
O4 Mn1 N3 C28 -100.1(5) . . . . ?
Mn1 O1 C2 C3 21.0(10) . . . . ?
Mn1 O1 C2 C1 -154.0(5) . . . . ?
F3 C1 C2 O1 78.2(8) . . . . ?
F1 C1 C2 O1 -159.4(6) . . . . ?
F2 C1 C2 O1 -41.6(9) . . . . ?
F3 C1 C2 C3 -97.3(8) . . . . ?
F1 C1 C2 C3 25.2(10) . . . . ?
F2 C1 C2 C3 143.0(6) . . . . ?
O1 C2 C3 C4 0.8(12) . . . . ?
C1 C2 C3 C4 175.5(7) . . . . ?
Mn1 O2 C4 C3 -22.3(10) . . . . ?
Mn1 O2 C4 C5 158.1(5) . . . . ?
C2 C3 C4 O2 -0.1(12) . . . . ?
C2 C3 C4 C5 179.5(7) . . . . ?
O2 C4 C5 F5 54.5(10) . . . . ?
C3 C4 C5 F5 -125.2(8) . . . . ?
O2 C4 C5 F6 -67.8(9) . . . . ?
C3 C4 C5 F6 112.5(8) . . . . ?
O2 C4 C5 F4 174.8(7) . . . . ?
C3 C4 C5 F4 -4.9(11) . . . . ?
Mn1 O3 C7 C8 23.9(10) . . . . ?
Mn1 O3 C7 C6 -153.1(5) . . . . ?
F8 C6 C7 O3 -146.6(8) . . . . ?
F9 C6 C7 O3 93.1(9) . . . . ?
F7 C6 C7 O3 -25.8(10) . . . . ?
F8 C6 C7 C8 36.0(10) . . . . ?
F9 C6 C7 C8 -84.3(9) . . . . ?
F7 C6 C7 C8 156.7(7) . . . . ?
O3 C7 C8 C9 -5.3(11) . . . . ?
C6 C7 C8 C9 171.8(6) . . . . ?
Mn1 O4 C9 C8 -13.2(9) . . . . ?
Mn1 O4 C9 C10 166.2(4) . . . . ?
C7 C8 C9 O4 -0.2(11) . . . . ?
C7 C8 C9 C10 -179.5(6) . . . . ?
O4 C9 C10 F10 175.3(6) . . . . ?
C8 C9 C10 F10 -5.3(9) . . . . ?
O4 C9 C10 F12 -62.5(8) . . . . ?
C8 C9 C10 F12 116.9(7) . . . . ?
O4 C9 C10 F11 54.6(8) . . . . ?
C8 C9 C10 F11 -125.9(7) . . . . ?
O5 N1 C13 C11 -39.9(9) . . . . ?
C17 N1 C13 C11 146.1(7) . . . . ?
O5 N1 C13 C15 -166.7(6) . . . . ?
C17 N1 C13 C15 19.2(8) . . . . ?
O5 N1 C13 C12 79.3(8) . . . . ?
C17 N1 C13 C12 -94.7(7) . . . . ?
O6 N2 C15 C14 -38.6(10) . . . . ?
C17 N2 C15 C14 146.9(7) . . . . ?
O6 N2 C15 C13 -167.3(6) . . . . ?
C17 N2 C15 C13 18.2(8) . . . . ?
O6 N2 C15 C16 76.9(8) . . . . ?
C17 N2 C15 C16 -97.6(7) . . . . ?
C11 C13 C15 C14 94.2(10) . . . . ?
N1 C13 C15 C14 -143.1(7) . . . . ?
C12 C13 C15 C14 -32.9(10) . . . . ?
C11 C13 C15 N2 -143.4(7) . . . . ?
N1 C13 C15 N2 -20.7(7) . . . . ?
C12 C13 C15 N2 89.5(7) . . . . ?
C11 C13 C15 C16 -31.7(10) . . . . ?
N1 C13 C15 C16 90.9(7) . . . . ?
C12 C13 C15 C16 -158.8(6) . . . . ?
O5 N1 C17 N2 178.0(6) . . . . ?
C13 N1 C17 N2 -8.4(8) . . . . ?
O5 N1 C17 C18 -6.4(11) . . . . ?
C13 N1 C17 C18 167.2(6) . . . . ?
O6 N2 C17 N1 178.8(6) . . . . ?
C15 N2 C17 N1 -7.0(8) . . . . ?
O6 N2 C17 C18 3.3(11) . . . . ?
C15 N2 C17 C18 177.6(7) . . . . ?
N1 C17 C18 C23 148.0(7) . . . 2_565 ?
N2 C17 C18 C23 -37.3(11) . . . 2_565 ?
N1 C17 C18 C19 -35.5(11) . . . . ?
N2 C17 C18 C19 139.3(7) . . . . ?
C23 C18 C19 C20 1.2(11) 2_565 . . 2_565 ?
C17 C18 C19 C20 -175.5(7) . . . 2_565 ?
C24 O7 C21 C22 4.4(10) . . . . ?
C24 O7 C21 C20 -176.9(6) . . . . ?
C19 C20 C21 O7 -178.6(6) 2_565 . . . ?
C19 C20 C21 C22 0.1(11) 2_565 . . . ?
O7 C21 C22 C23 175.5(6) . . . . ?
C20 C21 C22 C23 -3.1(11) . . . . ?
C21 C22 C23 C18 4.1(10) . . . 2_565 ?
C21 O7 C24 C25 -178.2(6) . . . . ?
O7 C24 C25 C26 176.0(6) . . . . ?
O7 C24 C25 C29 -2.0(9) . . . . ?
C29 C25 C26 C27 -2.2(10) . . . . ?
C24 C25 C26 C27 179.7(6) . . . . ?
C25 C26 C27 C28 1.8(10) . . . . ?
C29 N3 C28 C27 -0.9(10) . . . . ?
Mn1 N3 C28 C27 178.3(5) . . . . ?
C26 C27 C28 N3 -0.2(10) . . . . ?
C28 N3 C29 C25 0.5(10) . . . . ?
Mn1 N3 C29 C25 -178.7(5) . . . . ?
C26 C25 C29 N3 1.0(10) . . . . ?
C24 C25 C29 N3 179.1(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.113
####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1816359'
_audit_update_record             
;
2018-01-11 deposited with the CCDC.
2018-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C73 H51 Cu2 F42 N6 O20 Y'
_chemical_formula_weight         2346.21

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   c2/c

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

_cell_length_a                   19.703(4)
_cell_length_b                   16.999(3)
_cell_length_c                   27.263(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.90(3)
_cell_angle_gamma                90.00
_cell_volume                     9120(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    9323
_cell_measurement_theta_min      1.5831
_cell_measurement_theta_max      27.8824

_exptl_crystal_description       Prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4663
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7870
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(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       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            28094
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         25.01
_reflns_number_total             8028
_reflns_number_gt                6398
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_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)+(0.1000P)²+130.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8028
_refine_ls_number_parameters     654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0898
_refine_ls_wR_factor_ref         0.2304
_refine_ls_wR_factor_gt          0.2156
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.011

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
Y1 Y 0.5000 0.49356(4) 0.2500 0.0076(2) Uani 1 2 d S . .
Cu1 Cu 0.20166(5) 0.53280(5) 0.01180(4) 0.0329(3) Uani 1 1 d . . .
F1 F 0.6858(3) 0.3418(4) 0.1755(2) 0.0698(17) Uani 1 1 d . . .
F2 F 0.6593(3) 0.4288(3) 0.1212(2) 0.0597(15) Uani 1 1 d . . .
F3 F 0.6311(3) 0.3094(3) 0.1081(2) 0.0652(16) Uani 1 1 d . . .
F4 F 0.3972(5) 0.2297(5) 0.2215(3) 0.143(4) Uani 1 1 d . . .
F5 F 0.4184(3) 0.2136(5) 0.1476(4) 0.128(4) Uani 1 1 d . . .
F6 F 0.3455(3) 0.2944(4) 0.1671(3) 0.083(2) Uani 1 1 d . . .
F7 F 0.3788(3) 0.7190(3) 0.3308(2) 0.0618(15) Uani 1 1 d . . .
F8 F 0.4601(3) 0.8007(3) 0.3284(2) 0.0681(17) Uani 1 1 d . . .
F9 F 0.4702(3) 0.6981(3) 0.37426(17) 0.0591(15) Uani 1 1 d . . .
F10 F 0.0327(3) 0.6837(3) 0.0676(2) 0.0668(17) Uani 1 1 d . . .
F11 F -0.0382(2) 0.5911(3) 0.0736(2) 0.0582(15) Uani 1 1 d . . .
F12 F 0.0375(3) 0.6122(4) 0.1307(2) 0.078(2) Uani 1 1 d . . .
F13 F 0.0157(3) 0.3227(3) 0.0453(2) 0.0616(16) Uani 1 1 d . . .
F14 F 0.0978(2) 0.2931(3) -0.00065(18) 0.0460(12) Uani 1 1 d . . .
F15 F 0.1166(3) 0.3056(3) 0.07740(19) 0.0551(14) Uani 1 1 d . . .
F16 F 0.0606(3) 0.5740(4) -0.1358(2) 0.078(2) Uani 1 1 d . . .
F17 F 0.1526(4) 0.6106(5) -0.1656(3) 0.095(2) Uani 1 1 d . . .
F18 F 0.1166(4) 0.4958(4) -0.1796(2) 0.088(2) Uani 1 1 d . . .
F19 F 0.2697(3) 0.3185(3) -0.1094(2) 0.0688(18) Uani 1 1 d . . .
F20 F 0.3557(2) 0.3751(3) -0.0724(2) 0.0579(15) Uani 1 1 d . . .
F21 F 0.2845(3) 0.3127(3) -0.0312(2) 0.0697(17) Uani 1 1 d . . .
O1 O 0.5691(3) 0.4439(3) 0.19124(18) 0.0325(12) Uani 1 1 d . . .
O2 O 0.4416(3) 0.3865(3) 0.21375(19) 0.0360(12) Uani 1 1 d . . .
O3 O 0.4676(3) 0.6033(3) 0.29538(18) 0.0307(11) Uani 1 1 d . . .
O4 O 0.4045(3) 0.5453(3) 0.20863(18) 0.0333(12) Uani 1 1 d . . .
O5 O 0.2357(3) 0.4622(4) 0.0967(2) 0.0438(14) Uani 1 1 d . . .
O6 O 0.5460(3) 0.4154(3) 0.02313(19) 0.0349(12) Uani 1 1 d . . .
O7 O 0.2660(3) 0.4707(3) -0.0244(2) 0.0349(12) Uani 1 1 d . . .
O8 O 0.1592(3) 0.5721(3) -0.0632(2) 0.0413(14) Uani 1 1 d . . .
O9 O 0.1511(2) 0.4341(3) 0.01110(18) 0.0314(12) Uani 1 1 d . . .
O10 O 0.1289(3) 0.5876(3) 0.0447(2) 0.0361(13) Uani 1 1 d . . .
N1 N 0.3461(3) 0.5250(4) 0.1885(2) 0.0311(14) Uani 1 1 d . . .
N2 N 0.2668(3) 0.4850(4) 0.1363(2) 0.0379(16) Uani 1 1 d . . .
N3 N 0.2693(3) 0.6183(4) 0.0276(2) 0.0323(14) Uani 1 1 d . . .
C1 C 0.6358(5) 0.3646(5) 0.1430(3) 0.045(2) Uani 1 1 d . . .
C2 C 0.5704(4) 0.3799(5) 0.1680(3) 0.0347(18) Uani 1 1 d . . .
C3 C 0.5199(4) 0.3224(5) 0.1643(3) 0.041(2) Uani 1 1 d . . .
H3 H 0.5270 0.2776 0.1457 0.049 Uiso 1 1 calc R . .
C4 C 0.4592(4) 0.3301(5) 0.1876(3) 0.0365(18) Uani 1 1 d . . .
C5 C 0.4064(5) 0.2658(6) 0.1809(4) 0.052(2) Uani 1 1 d . . .
C6 C 0.4459(5) 0.7244(5) 0.3307(3) 0.041(2) Uani 1 1 d . . .
C7 C 0.4738(4) 0.6757(4) 0.2893(3) 0.0331(17) Uani 1 1 d . . .
C8 C 0.5000 0.7154(7) 0.2500 0.035(3) Uani 1 2 d S . .
H8 H 0.5000 0.7702 0.2500 0.042 Uiso 1 2 calc SR . .
C9 C 0.2883(5) 0.5357(6) 0.2674(3) 0.049(2) Uani 1 1 d . . .
H9A H 0.3020 0.4825 0.2742 0.073 Uiso 1 1 calc R . .
H9B H 0.2451 0.5455 0.2811 0.073 Uiso 1 1 calc R . .
H9C H 0.3216 0.5712 0.2817 0.073 Uiso 1 1 calc R . .
C10 C 0.2728(5) 0.6366(5) 0.2007(4) 0.053(2) Uani 1 1 d . . .
H10A H 0.3132 0.6644 0.2115 0.079 Uiso 1 1 calc R . .
H10B H 0.2349 0.6562 0.2177 0.079 Uiso 1 1 calc R . .
H10C H 0.2646 0.6442 0.1660 0.079 Uiso 1 1 calc R . .
C11 C 0.2821(4) 0.5485(5) 0.2115(3) 0.0390(19) Uani 1 1 d . . .
C12 C 0.2249(5) 0.4129(6) 0.2057(4) 0.055(2) Uani 1 1 d . . .
H12A H 0.2027 0.3784 0.1820 0.082 Uiso 1 1 calc R . .
H12B H 0.1982 0.4164 0.2341 0.082 Uiso 1 1 calc R . .
H12C H 0.2691 0.3924 0.2150 0.082 Uiso 1 1 calc R . .
C13 C 0.2321(4) 0.4949(5) 0.1831(3) 0.041(2) Uani 1 1 d . . .
C14 C 0.1612(4) 0.5316(7) 0.1723(3) 0.060(3) Uani 1 1 d . . .
H14A H 0.1657 0.5790 0.1536 0.089 Uiso 1 1 calc R . .
H14B H 0.1410 0.5437 0.2027 0.089 Uiso 1 1 calc R . .
H14C H 0.1328 0.4950 0.1540 0.089 Uiso 1 1 calc R . .
C15 C 0.3352(4) 0.4955(5) 0.1432(3) 0.0329(17) Uani 1 1 d . . .
C16 C 0.3861(4) 0.4763(5) 0.1086(3) 0.0315(17) Uani 1 1 d . . .
C17 C 0.4479(4) 0.5187(5) 0.1101(3) 0.0333(17) Uani 1 1 d . . .
H17 H 0.4537 0.5614 0.1312 0.040 Uiso 1 1 calc R . .
C18 C 0.4996(4) 0.4972(4) 0.0805(3) 0.0354(18) Uani 1 1 d . . .
H18 H 0.5402 0.5252 0.0817 0.042 Uiso 1 1 calc R . .
C19 C 0.4906(4) 0.4328(4) 0.0485(3) 0.0315(17) Uani 1 1 d . . .
C20 C 0.4285(4) 0.3930(5) 0.0456(3) 0.0355(18) Uani 1 1 d . . .
H20 H 0.4219 0.3514 0.0238 0.043 Uiso 1 1 calc R . .
C21 C 0.3769(4) 0.4156(5) 0.0753(3) 0.0330(17) Uani 1 1 d . . .
H21 H 0.3354 0.3895 0.0727 0.040 Uiso 1 1 calc R . .
C22 C 0.4534(4) 0.6563(5) 0.0056(3) 0.0351(18) Uani 1 1 d . . .
H22A H 0.4657 0.7010 -0.0142 0.042 Uiso 1 1 calc R . .
H22B H 0.4857 0.6526 0.0336 0.042 Uiso 1 1 calc R . .
C23 C 0.3833(4) 0.6664(4) 0.0226(3) 0.0324(17) Uani 1 1 d . . .
C24 C 0.3657(4) 0.7345(5) 0.0483(3) 0.0389(19) Uani 1 1 d . . .
H24 H 0.3977 0.7738 0.0549 0.047 Uiso 1 1 calc R . .
C25 C 0.3000(4) 0.7422(5) 0.0637(3) 0.043(2) Uani 1 1 d . . .
H25 H 0.2878 0.7864 0.0814 0.051 Uiso 1 1 calc R . .
C26 C 0.2525(4) 0.6837(4) 0.0527(3) 0.0357(18) Uani 1 1 d . . .
H26 H 0.2083 0.6896 0.0626 0.043 Uiso 1 1 calc R . .
C27 C 0.3338(4) 0.6101(5) 0.0136(3) 0.0336(17) Uani 1 1 d . . .
H27 H 0.3453 0.5645 -0.0030 0.040 Uiso 1 1 calc R . .
C28 C 0.0266(4) 0.6113(4) 0.0823(3) 0.0313(17) Uani 1 1 d . . .
C29 C 0.0756(4) 0.5549(4) 0.0576(3) 0.0297(16) Uani 1 1 d . . .
C30 C 0.0569(4) 0.4765(4) 0.0541(3) 0.0329(17) Uani 1 1 d . . .
H30 H 0.0158 0.4605 0.0661 0.040 Uiso 1 1 calc R . .
C31 C 0.0982(4) 0.4216(4) 0.0332(3) 0.0284(16) Uani 1 1 d . . .
C32 C 0.0818(4) 0.3348(5) 0.0387(3) 0.0395(19) Uani 1 1 d . . .
C33 C 0.1231(5) 0.5511(6) -0.1444(3) 0.050(2) Uani 1 1 d . . .
C34 C 0.1628(4) 0.5256(5) -0.0983(3) 0.0358(18) Uani 1 1 d . . .
C35 C 0.2010(4) 0.4555(5) -0.1004(3) 0.0394(19) Uani 1 1 d . . .
H35 H 0.1937 0.4222 -0.1272 0.047 Uiso 1 1 calc R . .
C36 C 0.2491(4) 0.4346(5) -0.0637(3) 0.0353(18) Uani 1 1 d . . .
C37 C 0.2904(4) 0.3598(5) -0.0698(3) 0.042(2) 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
Y1 O1 2.314(5) . ?
Y1 O1 2.314(5) 2_655 ?
Y1 O4 2.317(5) 2_655 ?
Y1 O4 2.317(5) . ?
Y1 O2 2.344(5) . ?
Y1 O2 2.344(5) 2_655 ?
Y1 O3 2.345(5) 2_655 ?
Y1 O3 2.345(5) . ?
Cu1 O9 1.951(5) . ?
Cu1 O7 1.954(5) . ?
Cu1 O10 1.964(5) . ?
Cu1 N3 2.004(6) . ?
Cu1 O8 2.270(6) . ?
Cu1 O5 2.662(6) . ?
F1 C1 1.347(10) . ?
F2 C1 1.336(10) . ?
F3 C1 1.336(9) . ?
F4 C5 1.287(12) . ?
F5 C5 1.300(11) . ?
F6 C5 1.331(11) . ?
F7 C6 1.327(10) . ?
F8 C6 1.329(10) . ?
F9 C6 1.334(9) . ?
F10 C28 1.303(9) . ?
F11 C28 1.331(9) . ?
F12 C28 1.326(9) . ?
F13 C32 1.337(9) . ?
F14 C32 1.337(9) . ?
F15 C32 1.325(10) . ?
F16 C33 1.324(11) . ?
F17 C33 1.314(11) . ?
F18 C33 1.343(11) . ?
F19 C37 1.334(10) . ?
F20 C37 1.317(9) . ?
F21 C37 1.332(10) . ?
O1 C2 1.260(9) . ?
O2 C4 1.255(9) . ?
O3 C7 1.249(9) . ?
O4 N1 1.297(8) . ?
O5 N2 1.274(8) . ?
O6 C19 1.354(9) . ?
O6 C22 1.450(9) 5_665 ?
O7 C36 1.266(9) . ?
O8 C34 1.247(9) . ?
O9 C31 1.248(9) . ?
O10 C29 1.254(9) . ?
N1 C15 1.341(10) . ?
N1 C11 1.491(10) . ?
N2 C15 1.363(10) . ?
N2 C13 1.486(10) . ?
N3 C26 1.354(10) . ?
N3 C27 1.355(10) . ?
C1 C2 1.511(12) . ?
C2 C3 1.396(11) . ?
C3 C4 1.387(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.515(12) . ?
C6 C7 1.523(11) . ?
C7 C8 1.389(9) . ?
C8 C7 1.389(9) 2_655 ?
C8 H8 0.9300 . ?
C9 C11 1.536(11) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.536(13) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C13 1.524(12) . ?
C12 C13 1.534(13) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.545(12) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.449(11) . ?
C16 C21 1.381(11) . ?
C16 C17 1.413(11) . ?
C17 C18 1.381(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.406(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(10) . ?
C20 C21 1.385(11) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O6 1.450(9) 5_665 ?
C22 C23 1.488(11) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C27 1.379(10) . ?
C23 C24 1.407(11) . ?
C24 C25 1.388(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.542(10) . ?
C29 C30 1.385(10) . ?
C30 C31 1.379(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.521(11) . ?
C33 C34 1.512(12) . ?
C34 C35 1.411(12) . ?
C35 C36 1.388(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.523(11) . ?

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
O1 Y1 O1 137.2(2) . 2_655 ?
O1 Y1 O4 89.06(18) . 2_655 ?
O1 Y1 O4 107.06(18) 2_655 2_655 ?
O1 Y1 O4 107.06(18) . . ?
O1 Y1 O4 89.06(18) 2_655 . ?
O4 Y1 O4 135.4(3) 2_655 . ?
O1 Y1 O2 73.65(18) . . ?
O1 Y1 O2 73.47(18) 2_655 . ?
O4 Y1 O2 150.32(19) 2_655 . ?
O4 Y1 O2 73.80(18) . . ?
O1 Y1 O2 73.47(18) . 2_655 ?
O1 Y1 O2 73.65(18) 2_655 2_655 ?
O4 Y1 O2 73.80(18) 2_655 2_655 ?
O4 Y1 O2 150.32(19) . 2_655 ?
O2 Y1 O2 78.2(3) . 2_655 ?
O1 Y1 O3 74.87(17) . 2_655 ?
O1 Y1 O3 147.24(18) 2_655 2_655 ?
O4 Y1 O3 73.65(18) 2_655 2_655 ?
O4 Y1 O3 71.16(18) . 2_655 ?
O2 Y1 O3 122.41(18) . 2_655 ?
O2 Y1 O3 134.35(18) 2_655 2_655 ?
O1 Y1 O3 147.24(18) . . ?
O1 Y1 O3 74.87(17) 2_655 . ?
O4 Y1 O3 71.16(18) 2_655 . ?
O4 Y1 O3 73.65(18) . . ?
O2 Y1 O3 134.35(18) . . ?
O2 Y1 O3 122.41(18) 2_655 . ?
O3 Y1 O3 74.6(2) 2_655 . ?
O9 Cu1 O7 82.8(2) . . ?
O9 Cu1 O10 91.6(2) . . ?
O7 Cu1 O10 173.5(2) . . ?
O9 Cu1 N3 163.6(2) . . ?
O7 Cu1 N3 93.4(2) . . ?
O10 Cu1 N3 92.9(2) . . ?
O9 Cu1 O8 94.6(2) . . ?
O7 Cu1 O8 85.6(2) . . ?
O10 Cu1 O8 91.5(2) . . ?
N3 Cu1 O8 101.0(2) . . ?
O9 Cu1 O5 74.1(2) . . ?
O7 Cu1 O5 93.1(2) . . ?
O10 Cu1 O5 88.5(2) . . ?
N3 Cu1 O5 90.2(2) . . ?
O8 Cu1 O5 168.70(19) . . ?
C2 O1 Y1 133.7(5) . . ?
C4 O2 Y1 133.6(5) . . ?
C7 O3 Y1 133.1(5) . . ?
N1 O4 Y1 141.8(4) . . ?
N2 O5 Cu1 133.5(5) . . ?
C19 O6 C22 119.2(6) . 5_665 ?
C36 O7 Cu1 122.7(5) . . ?
C34 O8 Cu1 118.1(5) . . ?
C31 O9 Cu1 125.4(5) . . ?
C29 O10 Cu1 124.0(5) . . ?
O4 N1 C15 126.0(6) . . ?
O4 N1 C11 120.2(6) . . ?
C15 N1 C11 112.8(6) . . ?
O5 N2 C15 125.9(7) . . ?
O5 N2 C13 122.7(6) . . ?
C15 N2 C13 111.1(6) . . ?
C26 N3 C27 118.9(6) . . ?
C26 N3 Cu1 121.9(5) . . ?
C27 N3 Cu1 119.2(5) . . ?
F3 C1 F2 105.7(7) . . ?
F3 C1 F1 106.7(7) . . ?
F2 C1 F1 105.7(7) . . ?
F3 C1 C2 114.3(7) . . ?
F2 C1 C2 112.5(7) . . ?
F1 C1 C2 111.4(7) . . ?
O1 C2 C3 127.5(7) . . ?
O1 C2 C1 114.5(7) . . ?
C3 C2 C1 118.0(7) . . ?
C4 C3 C2 121.9(7) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
O2 C4 C3 127.0(7) . . ?
O2 C4 C5 114.4(7) . . ?
C3 C4 C5 118.7(7) . . ?
F4 C5 F5 108.3(10) . . ?
F4 C5 F6 104.7(9) . . ?
F5 C5 F6 104.2(9) . . ?
F4 C5 C4 111.5(8) . . ?
F5 C5 C4 115.3(8) . . ?
F6 C5 C4 112.0(8) . . ?
F7 C6 F8 106.2(7) . . ?
F7 C6 F9 106.7(7) . . ?
F8 C6 F9 107.7(7) . . ?
F7 C6 C7 111.2(7) . . ?
F8 C6 C7 114.2(7) . . ?
F9 C6 C7 110.5(7) . . ?
O3 C7 C8 128.6(8) . . ?
O3 C7 C6 113.3(7) . . ?
C8 C7 C6 118.0(7) . . ?
C7 C8 C7 121.8(10) 2_655 . ?
C7 C8 H8 119.1 2_655 . ?
C7 C8 H8 119.1 . . ?
C11 C9 H9A 109.5 . . ?
C11 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C11 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C13 99.5(6) . . ?
N1 C11 C10 105.9(7) . . ?
C13 C11 C10 114.6(7) . . ?
N1 C11 C9 110.7(6) . . ?
C13 C11 C9 115.9(7) . . ?
C10 C11 C9 109.3(7) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C11 101.1(6) . . ?
N2 C13 C12 107.3(7) . . ?
C11 C13 C12 114.2(7) . . ?
N2 C13 C14 109.5(7) . . ?
C11 C13 C14 114.2(8) . . ?
C12 C13 C14 110.0(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 N2 106.8(7) . . ?
N1 C15 C16 126.8(7) . . ?
N2 C15 C16 126.4(7) . . ?
C21 C16 C17 119.0(7) . . ?
C21 C16 C15 121.6(7) . . ?
C17 C16 C15 119.4(7) . . ?
C18 C17 C16 120.5(7) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.7(7) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
O6 C19 C20 126.4(7) . . ?
O6 C19 C18 114.0(7) . . ?
C20 C19 C18 119.6(7) . . ?
C21 C20 C19 120.1(7) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C16 C21 C20 121.0(7) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
O6 C22 C23 107.3(6) 5_665 . ?
O6 C22 H22A 110.3 5_665 . ?
C23 C22 H22A 110.3 . . ?
O6 C22 H22B 110.2 5_665 . ?
C23 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
C27 C23 C24 118.0(7) . . ?
C27 C23 C22 121.6(7) . . ?
C24 C23 C22 120.3(7) . . ?
C25 C24 C23 119.1(7) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C26 C25 C24 119.7(8) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
N3 C26 C25 121.3(7) . . ?
N3 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
N3 C27 C23 123.0(7) . . ?
N3 C27 H27 118.5 . . ?
C23 C27 H27 118.5 . . ?
F10 C28 F12 106.5(7) . . ?
F10 C28 F11 107.0(6) . . ?
F12 C28 F11 106.7(7) . . ?
F10 C28 C29 112.4(6) . . ?
F12 C28 C29 111.7(6) . . ?
F11 C28 C29 112.2(6) . . ?
O10 C29 C30 129.1(7) . . ?
O10 C29 C28 113.5(6) . . ?
C30 C29 C28 117.3(7) . . ?
C31 C30 C29 121.3(7) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
O9 C31 C30 127.5(7) . . ?
O9 C31 C32 113.6(6) . . ?
C30 C31 C32 118.8(7) . . ?
F15 C32 F14 107.9(7) . . ?
F15 C32 F13 107.7(7) . . ?
F14 C32 F13 107.3(7) . . ?
F15 C32 C31 109.7(6) . . ?
F14 C32 C31 112.0(6) . . ?
F13 C32 C31 112.0(7) . . ?
F17 C33 F16 106.8(9) . . ?
F17 C33 F18 104.7(8) . . ?
F16 C33 F18 106.1(8) . . ?
F17 C33 C34 111.3(8) . . ?
F16 C33 C34 112.6(7) . . ?
F18 C33 C34 114.8(8) . . ?
O8 C34 C35 128.2(8) . . ?
O8 C34 C33 114.1(8) . . ?
C35 C34 C33 117.6(7) . . ?
C36 C35 C34 122.2(8) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
O7 C36 C35 128.8(8) . . ?
O7 C36 C37 112.2(7) . . ?
C35 C36 C37 119.0(7) . . ?
F20 C37 F21 106.6(7) . . ?
F20 C37 F19 108.6(7) . . ?
F21 C37 F19 106.7(7) . . ?
F20 C37 C36 111.7(7) . . ?
F21 C37 C36 110.3(7) . . ?
F19 C37 C36 112.6(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
O1 Y1 O1 C2 24.7(6) 2_655 . . . ?
O4 Y1 O1 C2 139.2(7) 2_655 . . . ?
O4 Y1 O1 C2 -83.1(7) . . . . ?
O2 Y1 O1 C2 -16.3(7) . . . . ?
O2 Y1 O1 C2 65.8(7) 2_655 . . . ?
O3 Y1 O1 C2 -147.5(7) 2_655 . . . ?
O3 Y1 O1 C2 -169.3(6) . . . . ?
O1 Y1 O2 C4 16.1(7) . . . . ?
O1 Y1 O2 C4 -136.1(7) 2_655 . . . ?
O4 Y1 O2 C4 -40.6(9) 2_655 . . . ?
O4 Y1 O2 C4 129.9(7) . . . . ?
O2 Y1 O2 C4 -59.9(7) 2_655 . . . ?
O3 Y1 O2 C4 75.6(7) 2_655 . . . ?
O3 Y1 O2 C4 176.0(6) . . . . ?
O1 Y1 O3 C7 19.7(8) . . . . ?
O1 Y1 O3 C7 -170.1(7) 2_655 . . . ?
O4 Y1 O3 C7 75.5(7) 2_655 . . . ?
O4 Y1 O3 C7 -76.5(7) . . . . ?
O2 Y1 O3 C7 -122.6(7) . . . . ?
O2 Y1 O3 C7 131.1(6) 2_655 . . . ?
O3 Y1 O3 C7 -2.1(6) 2_655 . . . ?
O1 Y1 O4 N1 82.3(7) . . . . ?
O1 Y1 O4 N1 -57.5(7) 2_655 . . . ?
O4 Y1 O4 N1 -171.1(8) 2_655 . . . ?
O2 Y1 O4 N1 15.6(7) . . . . ?
O2 Y1 O4 N1 -4.1(9) 2_655 . . . ?
O3 Y1 O4 N1 149.1(8) 2_655 . . . ?
O3 Y1 O4 N1 -132.0(7) . . . . ?
O9 Cu1 O5 N2 -167.5(7) . . . . ?
O7 Cu1 O5 N2 110.9(7) . . . . ?
O10 Cu1 O5 N2 -75.4(7) . . . . ?
N3 Cu1 O5 N2 17.5(7) . . . . ?
O8 Cu1 O5 N2 -166.0(9) . . . . ?
O9 Cu1 O7 C36 55.7(6) . . . . ?
O10 Cu1 O7 C36 25(2) . . . . ?
N3 Cu1 O7 C36 -140.3(6) . . . . ?
O8 Cu1 O7 C36 -39.4(6) . . . . ?
O5 Cu1 O7 C36 129.3(6) . . . . ?
O9 Cu1 O8 C34 -52.0(6) . . . . ?
O7 Cu1 O8 C34 30.4(6) . . . . ?
O10 Cu1 O8 C34 -143.7(6) . . . . ?
N3 Cu1 O8 C34 123.0(6) . . . . ?
O5 Cu1 O8 C34 -53.5(13) . . . . ?
O7 Cu1 O9 C31 173.7(6) . . . . ?
O10 Cu1 O9 C31 -9.7(6) . . . . ?
N3 Cu1 O9 C31 96.3(10) . . . . ?
O8 Cu1 O9 C31 -101.3(6) . . . . ?
O5 Cu1 O9 C31 78.4(6) . . . . ?
O9 Cu1 O10 C29 1.8(6) . . . . ?
O7 Cu1 O10 C29 32(2) . . . . ?
N3 Cu1 O10 C29 -162.5(6) . . . . ?
O8 Cu1 O10 C29 96.4(6) . . . . ?
O5 Cu1 O10 C29 -72.3(6) . . . . ?
Y1 O4 N1 C15 -82.3(10) . . . . ?
Y1 O4 N1 C11 110.2(8) . . . . ?
Cu1 O5 N2 C15 -76.3(10) . . . . ?
Cu1 O5 N2 C13 110.8(8) . . . . ?
O9 Cu1 N3 C26 -106.4(9) . . . . ?
O7 Cu1 N3 C26 177.7(6) . . . . ?
O10 Cu1 N3 C26 -0.6(6) . . . . ?
O8 Cu1 N3 C26 91.5(6) . . . . ?
O5 Cu1 N3 C26 -89.2(6) . . . . ?
O9 Cu1 N3 C27 72.7(11) . . . . ?
O7 Cu1 N3 C27 -3.1(6) . . . . ?
O10 Cu1 N3 C27 178.5(6) . . . . ?
O8 Cu1 N3 C27 -89.3(6) . . . . ?
O5 Cu1 N3 C27 90.0(6) . . . . ?
Y1 O1 C2 C3 13.6(12) . . . . ?
Y1 O1 C2 C1 -164.5(5) . . . . ?
F3 C1 C2 O1 -162.6(7) . . . . ?
F2 C1 C2 O1 -42.1(10) . . . . ?
F1 C1 C2 O1 76.3(9) . . . . ?
F3 C1 C2 C3 19.1(11) . . . . ?
F2 C1 C2 C3 139.7(8) . . . . ?
F1 C1 C2 C3 -102.0(9) . . . . ?
O1 C2 C3 C4 -0.4(14) . . . . ?
C1 C2 C3 C4 177.6(8) . . . . ?
Y1 O2 C4 C3 -12.9(13) . . . . ?
Y1 O2 C4 C5 168.4(6) . . . . ?
C2 C3 C4 O2 0.2(14) . . . . ?
C2 C3 C4 C5 178.8(8) . . . . ?
O2 C4 C5 F4 -66.9(11) . . . . ?
C3 C4 C5 F4 114.2(11) . . . . ?
O2 C4 C5 F5 168.9(9) . . . . ?
C3 C4 C5 F5 -9.9(14) . . . . ?
O2 C4 C5 F6 50.0(11) . . . . ?
C3 C4 C5 F6 -128.8(9) . . . . ?
Y1 O3 C7 C8 4.4(12) . . . . ?
Y1 O3 C7 C6 -178.0(5) . . . . ?
F7 C6 C7 O3 -68.3(9) . . . . ?
F8 C6 C7 O3 171.6(7) . . . . ?
F9 C6 C7 O3 50.0(10) . . . . ?
F7 C6 C7 C8 109.5(7) . . . . ?
F8 C6 C7 C8 -10.6(11) . . . . ?
F9 C6 C7 C8 -132.2(7) . . . . ?
O3 C7 C8 C7 -2.3(6) . . . 2_655 ?
C6 C7 C8 C7 -179.7(8) . . . 2_655 ?
O4 N1 C11 C13 -166.3(6) . . . . ?
C15 N1 C11 C13 24.6(8) . . . . ?
O4 N1 C11 C10 74.5(8) . . . . ?
C15 N1 C11 C10 -94.5(8) . . . . ?
O4 N1 C11 C9 -43.8(10) . . . . ?
C15 N1 C11 C9 147.1(8) . . . . ?
O5 N2 C13 C11 -160.7(7) . . . . ?
C15 N2 C13 C11 25.5(9) . . . . ?
O5 N2 C13 C12 79.4(9) . . . . ?
C15 N2 C13 C12 -94.4(8) . . . . ?
O5 N2 C13 C14 -39.9(11) . . . . ?
C15 N2 C13 C14 146.3(8) . . . . ?
N1 C11 C13 N2 -27.6(7) . . . . ?
C10 C11 C13 N2 84.9(8) . . . . ?
C9 C11 C13 N2 -146.2(7) . . . . ?
N1 C11 C13 C12 87.3(8) . . . . ?
C10 C11 C13 C12 -160.3(8) . . . . ?
C9 C11 C13 C12 -31.4(10) . . . . ?
N1 C11 C13 C14 -145.0(7) . . . . ?
C10 C11 C13 C14 -32.5(10) . . . . ?
C9 C11 C13 C14 96.4(9) . . . . ?
O4 N1 C15 N2 -178.0(7) . . . . ?
C11 N1 C15 N2 -9.6(9) . . . . ?
O4 N1 C15 C16 3.6(13) . . . . ?
C11 N1 C15 C16 171.9(8) . . . . ?
O5 N2 C15 N1 175.6(7) . . . . ?
C13 N2 C15 N1 -10.8(9) . . . . ?
O5 N2 C15 C16 -5.9(13) . . . . ?
C13 N2 C15 C16 167.7(8) . . . . ?
N1 C15 C16 C21 148.7(8) . . . . ?
N2 C15 C16 C21 -29.6(12) . . . . ?
N1 C15 C16 C17 -29.1(12) . . . . ?
N2 C15 C16 C17 152.7(8) . . . . ?
C21 C16 C17 C18 -3.4(11) . . . . ?
C15 C16 C17 C18 174.4(7) . . . . ?
C16 C17 C18 C19 0.3(11) . . . . ?
C22 O6 C19 C20 -8.2(11) 5_665 . . . ?
C22 O6 C19 C18 171.1(7) 5_665 . . . ?
C17 C18 C19 O6 -177.1(7) . . . . ?
C17 C18 C19 C20 2.3(11) . . . . ?
O6 C19 C20 C21 177.5(7) . . . . ?
C18 C19 C20 C21 -1.8(12) . . . . ?
C17 C16 C21 C20 3.9(11) . . . . ?
C15 C16 C21 C20 -173.8(7) . . . . ?
C19 C20 C21 C16 -1.3(12) . . . . ?
O6 C22 C23 C27 4.7(10) 5_665 . . . ?
O6 C22 C23 C24 -175.0(7) 5_665 . . . ?
C27 C23 C24 C25 0.3(12) . . . . ?
C22 C23 C24 C25 -179.9(8) . . . . ?
C23 C24 C25 C26 -1.3(13) . . . . ?
C27 N3 C26 C25 0.4(12) . . . . ?
Cu1 N3 C26 C25 179.5(6) . . . . ?
C24 C25 C26 N3 1.0(13) . . . . ?
C26 N3 C27 C23 -1.4(11) . . . . ?
Cu1 N3 C27 C23 179.4(6) . . . . ?
C24 C23 C27 N3 1.1(12) . . . . ?
C22 C23 C27 N3 -178.7(7) . . . . ?
Cu1 O10 C29 C30 2.9(11) . . . . ?
Cu1 O10 C29 C28 -179.6(4) . . . . ?
F10 C28 C29 O10 27.6(9) . . . . ?
F12 C28 C29 O10 -92.0(8) . . . . ?
F11 C28 C29 O10 148.3(7) . . . . ?
F10 C28 C29 C30 -154.6(7) . . . . ?
F12 C28 C29 C30 85.8(9) . . . . ?
F11 C28 C29 C30 -33.9(9) . . . . ?
O10 C29 C30 C31 -1.5(13) . . . . ?
C28 C29 C30 C31 -179.0(7) . . . . ?
Cu1 O9 C31 C30 14.0(11) . . . . ?
Cu1 O9 C31 C32 -162.8(5) . . . . ?
C29 C30 C31 O9 -7.9(12) . . . . ?
C29 C30 C31 C32 168.9(7) . . . . ?
O9 C31 C32 F15 83.4(8) . . . . ?
C30 C31 C32 F15 -93.8(8) . . . . ?
O9 C31 C32 F14 -36.3(9) . . . . ?
C30 C31 C32 F14 146.5(7) . . . . ?
O9 C31 C32 F13 -157.0(7) . . . . ?
C30 C31 C32 F13 25.8(10) . . . . ?
Cu1 O8 C34 C35 -12.5(11) . . . . ?
Cu1 O8 C34 C33 170.2(5) . . . . ?
F17 C33 C34 O8 72.5(10) . . . . ?
F16 C33 C34 O8 -47.3(11) . . . . ?
F18 C33 C34 O8 -168.8(8) . . . . ?
F17 C33 C34 C35 -105.1(10) . . . . ?
F16 C33 C34 C35 135.1(8) . . . . ?
F18 C33 C34 C35 13.6(12) . . . . ?
O8 C34 C35 C36 -9.8(13) . . . . ?
C33 C34 C35 C36 167.4(8) . . . . ?
Cu1 O7 C36 C35 33.1(11) . . . . ?
Cu1 O7 C36 C37 -148.6(5) . . . . ?
C34 C35 C36 O7 0.9(14) . . . . ?
C34 C35 C36 C37 -177.3(7) . . . . ?
O7 C36 C37 F20 -61.9(9) . . . . ?
C35 C36 C37 F20 116.6(8) . . . . ?
O7 C36 C37 F21 56.5(9) . . . . ?
C35 C36 C37 F21 -125.0(8) . . . . ?
O7 C36 C37 F19 175.6(7) . . . . ?
C35 C36 C37 F19 -5.9(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.735
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.162
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1816358'
_audit_update_record             
;
2018-01-11 deposited with the CCDC.
2018-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H26 Cu2 F24 N3 O11'
_chemical_formula_weight         1295.73

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.940(2)
_cell_length_b                   12.365(3)
_cell_length_c                   18.073(4)
_cell_angle_alpha                86.35(3)
_cell_angle_beta                 78.63(3)
_cell_angle_gamma                83.48(3)
_cell_volume                     2379.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    6575
_cell_measurement_theta_min      1.6591
_cell_measurement_theta_max      27.8426

_exptl_crystal_description       Prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1286
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7893
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(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       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24493
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.01
_reflns_number_total             8386
_reflns_number_gt                6877
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_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)+(0.1000P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8386
_refine_ls_number_parameters     716
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1640
_refine_ls_wR_factor_gt          0.1542
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001

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 0.95701(5) 0.01115(4) 0.71314(3) 0.02400(16) Uani 1 1 d . . .
Cu2 Cu 0.61223(5) 0.53476(4) 0.16898(3) 0.02370(16) Uani 1 1 d . . .
F1 F 1.1705(3) -0.1433(2) 0.89164(14) 0.0384(7) Uani 1 1 d . . .
F2 F 1.3384(3) -0.2015(2) 0.81544(16) 0.0429(7) Uani 1 1 d . . .
F3 F 1.1737(3) -0.2857(2) 0.82944(16) 0.0406(7) Uani 1 1 d . . .
F4 F 1.2931(3) 0.0916(2) 0.53802(16) 0.0434(7) Uani 1 1 d . . .
F5 F 1.2927(3) -0.0746(3) 0.51066(17) 0.0549(9) Uani 1 1 d . . .
F6 F 1.4253(2) -0.0302(3) 0.57370(17) 0.0473(8) Uani 1 1 d . . .
F7 F 0.6728(4) -0.0163(3) 0.94194(18) 0.0838(14) Uani 1 1 d . . .
F8 F 0.6052(3) 0.1193(3) 0.87806(18) 0.0547(8) Uani 1 1 d . . .
F9 F 0.5143(3) -0.0231(3) 0.8869(2) 0.0799(13) Uani 1 1 d . . .
F10 F 0.6322(3) -0.2864(2) 0.70434(18) 0.0480(8) Uani 1 1 d . . .
F11 F 0.7892(3) -0.2825(3) 0.6134(2) 0.0675(11) Uani 1 1 d . . .
F12 F 0.6291(3) -0.1636(3) 0.6161(2) 0.0596(9) Uani 1 1 d . . .
F13 F 0.6158(2) 0.4171(2) 0.45990(14) 0.0340(6) Uani 1 1 d . . .
F14 F 0.6038(3) 0.2892(2) 0.38698(15) 0.0382(7) Uani 1 1 d . . .
F15 F 0.4372(2) 0.3909(2) 0.43463(15) 0.0353(6) Uani 1 1 d . . .
F16 F 0.4991(3) 0.7903(2) 0.39863(17) 0.0475(8) Uani 1 1 d . . .
F17 F 0.6633(3) 0.8223(2) 0.31684(16) 0.0389(7) Uani 1 1 d . . .
F18 F 0.4822(3) 0.8505(2) 0.28579(18) 0.0457(7) Uani 1 1 d . . .
F19 F 0.1829(3) 0.5792(4) 0.1657(2) 0.0897(16) Uani 1 1 d . . .
F20 F 0.1744(3) 0.4090(5) 0.1574(3) 0.144(3) Uani 1 1 d . . .
F21 F 0.1973(3) 0.4723(3) 0.25922(18) 0.0489(8) Uani 1 1 d . . .
F22 F 0.5556(5) 0.2061(3) 0.0311(2) 0.0865(15) Uani 1 1 d . . .
F23 F 0.5493(4) 0.3355(3) -0.04844(16) 0.0614(10) Uani 1 1 d . . .
F24 F 0.7157(3) 0.2861(4) -0.0087(3) 0.0912(17) Uani 1 1 d . . .
O1 O 1.0504(3) -0.0901(2) 0.77589(17) 0.0278(7) Uani 1 1 d . . .
O2 O 1.1030(3) 0.0087(2) 0.63182(16) 0.0278(7) Uani 1 1 d . . .
O3 O 0.8684(3) -0.1189(3) 0.66914(17) 0.0302(7) Uani 1 1 d . . .
O4 O 0.8199(3) 0.0187(2) 0.80037(16) 0.0284(7) Uani 1 1 d . . .
O5 O 0.9253(3) 0.3949(3) 0.45996(17) 0.0320(7) Uani 1 1 d . . .
O6 O 0.9625(3) 0.8146(3) 0.22985(18) 0.0349(8) Uani 1 1 d . . .
O7 O 0.7907(3) 0.5430(2) 0.13359(17) 0.0266(7) Uani 1 1 d . . .
O8 O 0.5931(3) 0.6640(2) 0.22717(17) 0.0277(7) Uani 1 1 d . . .
O9 O 0.6093(3) 0.4307(2) 0.27309(16) 0.0235(6) Uani 1 1 d . . .
O10 O 0.4280(3) 0.5320(3) 0.18880(16) 0.0287(7) Uani 1 1 d . . .
O11 O 0.6363(3) 0.4313(2) 0.08959(16) 0.0264(7) Uani 1 1 d . . .
N1 N 0.8784(3) 0.1422(3) 0.66151(19) 0.0232(7) Uani 1 1 d . . .
N2 N 0.9151(3) 0.7612(3) 0.18652(19) 0.0240(8) Uani 1 1 d . . .
N3 N 0.8375(3) 0.6327(3) 0.1403(2) 0.0239(8) Uani 1 1 d . . .
C1 C 1.2134(4) -0.1871(4) 0.8252(3) 0.0285(10) Uani 1 1 d . . .
C2 C 1.1677(4) -0.1163(3) 0.7609(2) 0.0238(9) Uani 1 1 d . . .
C3 C 1.2523(4) -0.0906(3) 0.6972(2) 0.0256(9) Uani 1 1 d . . .
H3 H 1.3370 -0.1132 0.6944 0.031 Uiso 1 1 calc R . .
C4 C 1.2128(4) -0.0310(3) 0.6364(2) 0.0235(9) Uani 1 1 d . . .
C5 C 1.3084(4) -0.0108(4) 0.5638(3) 0.0306(10) Uani 1 1 d . . .
C6 C 0.6276(5) 0.0121(4) 0.8808(3) 0.0425(13) Uani 1 1 d . . .
C7 C 0.7201(4) -0.0274(4) 0.8096(2) 0.0296(10) Uani 1 1 d . . .
C8 C 0.6861(4) -0.1023(4) 0.7671(3) 0.0329(11) Uani 1 1 d . . .
H8 H 0.6084 -0.1285 0.7833 0.039 Uiso 1 1 calc R . .
C9 C 0.7620(4) -0.1421(4) 0.7002(3) 0.0292(10) Uani 1 1 d . . .
C10 C 0.7035(4) -0.2196(4) 0.6573(3) 0.0348(11) Uani 1 1 d . . .
C11 C 0.8002(4) 0.2162(3) 0.7037(3) 0.0266(9) Uani 1 1 d . . .
H11 H 0.7796 0.2024 0.7556 0.032 Uiso 1 1 calc R . .
C12 C 0.9089(4) 0.1651(3) 0.5867(2) 0.0220(9) Uani 1 1 d . . .
H12 H 0.9641 0.1150 0.5571 0.026 Uiso 1 1 calc R . .
C13 C 0.8629(4) 0.2589(3) 0.5516(2) 0.0228(9) Uani 1 1 d . . .
C14 C 0.7816(4) 0.3339(4) 0.5966(3) 0.0274(9) Uani 1 1 d . . .
H14 H 0.7491 0.3985 0.5752 0.033 Uiso 1 1 calc R . .
C15 C 0.7496(4) 0.3116(4) 0.6733(3) 0.0278(9) Uani 1 1 d . . .
H15 H 0.6945 0.3604 0.7040 0.033 Uiso 1 1 calc R . .
C16 C 0.8995(4) 0.2824(3) 0.4685(2) 0.0269(9) Uani 1 1 d . . .
H16A H 0.9734 0.2351 0.4473 0.032 Uiso 1 1 calc R . .
H16B H 0.8319 0.2714 0.4431 0.032 Uiso 1 1 calc R . .
C17 C 0.9146(4) 0.4527(3) 0.3942(2) 0.0243(9) Uani 1 1 d . . .
C18 C 0.9077(4) 0.5655(4) 0.3994(2) 0.0278(10) Uani 1 1 d . . .
H18 H 0.9109 0.5952 0.4450 0.033 Uiso 1 1 calc R . .
C19 C 0.8961(4) 0.6329(4) 0.3366(3) 0.0273(9) Uani 1 1 d . . .
H19 H 0.8918 0.7080 0.3400 0.033 Uiso 1 1 calc R . .
C20 C 0.8908(4) 0.5890(3) 0.2681(2) 0.0220(9) Uani 1 1 d . . .
C21 C 0.9000(4) 0.4758(3) 0.2638(2) 0.0225(9) Uani 1 1 d . . .
H21 H 0.8982 0.4457 0.2182 0.027 Uiso 1 1 calc R . .
C22 C 0.9117(4) 0.4079(4) 0.3266(2) 0.0260(9) Uani 1 1 d . . .
H22 H 0.9175 0.3327 0.3232 0.031 Uiso 1 1 calc R . .
C23 C 0.8802(4) 0.6585(3) 0.2006(2) 0.0222(9) Uani 1 1 d . . .
C24 C 0.7600(4) 0.8878(4) 0.1380(3) 0.0296(10) Uani 1 1 d . . .
H24A H 0.6945 0.8446 0.1621 0.044 Uiso 1 1 calc R . .
H24B H 0.7364 0.9263 0.0943 0.044 Uiso 1 1 calc R . .
H24C H 0.7728 0.9392 0.1727 0.044 Uiso 1 1 calc R . .
C25 C 0.8801(4) 0.8143(3) 0.1143(2) 0.0250(9) Uani 1 1 d . . .
C26 C 0.9864(5) 0.8800(4) 0.0742(3) 0.0363(11) Uani 1 1 d . . .
H26A H 0.9885 0.9424 0.1028 0.054 Uiso 1 1 calc R . .
H26B H 0.9724 0.9037 0.0246 0.054 Uiso 1 1 calc R . .
H26C H 1.0649 0.8352 0.0700 0.054 Uiso 1 1 calc R . .
C27 C 0.9818(5) 0.6628(4) 0.0224(3) 0.0403(12) Uani 1 1 d . . .
H27A H 1.0491 0.6514 0.0499 0.061 Uiso 1 1 calc R . .
H27B H 1.0038 0.7118 -0.0203 0.061 Uiso 1 1 calc R . .
H27C H 0.9670 0.5944 0.0052 0.061 Uiso 1 1 calc R . .
C28 C 0.7523(5) 0.7249(4) 0.0333(3) 0.0418(12) Uani 1 1 d . . .
H28A H 0.7435 0.6564 0.0138 0.063 Uiso 1 1 calc R . .
H28B H 0.7669 0.7781 -0.0077 0.063 Uiso 1 1 calc R . .
H28C H 0.6769 0.7485 0.0679 0.063 Uiso 1 1 calc R . .
C29 C 0.8624(4) 0.7119(4) 0.0741(2) 0.0296(10) Uani 1 1 d . . .
C30 C 0.5586(4) 0.3910(3) 0.4047(2) 0.0254(9) Uani 1 1 d . . .
C31 C 0.5799(4) 0.4714(3) 0.3351(2) 0.0222(9) Uani 1 1 d . . .
C32 C 0.5575(4) 0.5827(3) 0.3529(2) 0.0246(9) Uani 1 1 d . . .
H32 H 0.5348 0.5999 0.4034 0.030 Uiso 1 1 calc R . .
C33 C 0.5678(4) 0.6666(4) 0.2991(3) 0.0262(9) Uani 1 1 d . . .
C34 C 0.5506(4) 0.7827(4) 0.3259(3) 0.0329(10) Uani 1 1 d . . .
C35 C 0.2296(5) 0.4805(5) 0.1856(3) 0.0469(14) Uani 1 1 d . . .
C36 C 0.3730(4) 0.4679(4) 0.1593(2) 0.0310(10) Uani 1 1 d . . .
C37 C 0.4256(4) 0.3907(4) 0.1060(3) 0.0380(12) Uani 1 1 d . . .
H37 H 0.3743 0.3444 0.0912 0.046 Uiso 1 1 calc R . .
C38 C 0.5511(4) 0.3812(4) 0.0748(2) 0.0262(9) Uani 1 1 d . . .
C39 C 0.5958(4) 0.3020(4) 0.0108(3) 0.0305(10) 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 O2 1.944(3) . ?
Cu1 O4 1.949(3) . ?
Cu1 O1 1.970(3) . ?
Cu1 N1 2.010(3) . ?
Cu1 O3 2.231(3) . ?
Cu2 O8 1.937(3) . ?
Cu2 O11 1.942(3) . ?
Cu2 O7 1.943(3) . ?
Cu2 O10 1.980(3) . ?
Cu2 O9 2.208(3) . ?
F1 C1 1.326(5) . ?
F2 C1 1.337(5) . ?
F3 C1 1.332(5) . ?
F4 C5 1.324(5) . ?
F5 C5 1.330(6) . ?
F6 C5 1.318(5) . ?
F7 C6 1.310(6) . ?
F8 C6 1.321(6) . ?
F9 C6 1.341(7) . ?
F10 C10 1.345(6) . ?
F11 C10 1.316(6) . ?
F12 C10 1.320(6) . ?
F13 C30 1.350(5) . ?
F14 C30 1.334(5) . ?
F15 C30 1.332(5) . ?
F16 C34 1.329(6) . ?
F17 C34 1.354(5) . ?
F18 C34 1.335(6) . ?
F19 C35 1.325(7) . ?
F20 C35 1.305(7) . ?
F21 C35 1.309(6) . ?
F22 C39 1.317(6) . ?
F23 C39 1.299(5) . ?
F24 C39 1.285(6) . ?
O1 C2 1.267(5) . ?
O2 C4 1.261(5) . ?
O3 C9 1.245(5) . ?
O4 C7 1.266(6) . ?
O5 C17 1.366(5) . ?
O5 C16 1.442(5) . ?
O6 N2 1.273(5) . ?
O7 N3 1.295(5) . ?
O8 C33 1.276(5) . ?
O9 C31 1.227(5) . ?
O10 C36 1.251(6) . ?
O11 C38 1.255(5) . ?
N1 C11 1.344(5) . ?
N1 C12 1.347(5) . ?
N2 C23 1.362(5) . ?
N2 C25 1.520(5) . ?
N3 C23 1.337(5) . ?
N3 C29 1.499(5) . ?
C1 C2 1.538(6) . ?
C2 C3 1.373(6) . ?
C3 C4 1.395(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.534(6) . ?
C6 C7 1.540(6) . ?
C7 C8 1.367(7) . ?
C8 C9 1.407(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.535(7) . ?
C11 C15 1.374(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.378(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(6) . ?
C13 C16 1.496(6) . ?
C14 C15 1.379(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C22 1.381(6) . ?
C17 C18 1.396(6) . ?
C18 C19 1.383(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.398(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.398(6) . ?
C20 C23 1.461(6) . ?
C21 C22 1.387(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C24 C25 1.515(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.532(6) . ?
C25 C29 1.547(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C29 1.536(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.522(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 C31 1.550(6) . ?
C31 C32 1.416(6) . ?
C32 C33 1.374(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.524(6) . ?
C35 C36 1.539(6) . ?
C36 C37 1.395(7) . ?
C37 C38 1.372(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.532(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O4 174.80(13) . . ?
O2 Cu1 O1 90.79(12) . . ?
O4 Cu1 O1 86.61(13) . . ?
O2 Cu1 N1 89.23(13) . . ?
O4 Cu1 N1 92.19(13) . . ?
O1 Cu1 N1 165.96(14) . . ?
O2 Cu1 O3 95.79(12) . . ?
O4 Cu1 O3 88.91(12) . . ?
O1 Cu1 O3 94.68(12) . . ?
N1 Cu1 O3 99.29(13) . . ?
O8 Cu2 O11 165.75(13) . . ?
O8 Cu2 O7 92.94(13) . . ?
O11 Cu2 O7 82.73(13) . . ?
O8 Cu2 O10 90.29(13) . . ?
O11 Cu2 O10 92.18(13) . . ?
O7 Cu2 O10 171.22(12) . . ?
O8 Cu2 O9 90.34(12) . . ?
O11 Cu2 O9 103.83(11) . . ?
O7 Cu2 O9 101.99(12) . . ?
O10 Cu2 O9 86.14(12) . . ?
C2 O1 Cu1 124.7(3) . . ?
C4 O2 Cu1 126.0(3) . . ?
C9 O3 Cu1 120.8(3) . . ?
C7 O4 Cu1 127.1(3) . . ?
C17 O5 C16 119.7(3) . . ?
N3 O7 Cu2 119.1(2) . . ?
C33 O8 Cu2 125.9(3) . . ?
C31 O9 Cu2 120.1(3) . . ?
C36 O10 Cu2 124.0(3) . . ?
C38 O11 Cu2 124.4(3) . . ?
C11 N1 C12 117.5(4) . . ?
C11 N1 Cu1 119.1(3) . . ?
C12 N1 Cu1 123.1(3) . . ?
O6 N2 C23 126.2(3) . . ?
O6 N2 C25 120.8(3) . . ?
C23 N2 C25 112.7(3) . . ?
O7 N3 C23 125.4(3) . . ?
O7 N3 C29 120.4(3) . . ?
C23 N3 C29 113.8(3) . . ?
F1 C1 F3 107.3(4) . . ?
F1 C1 F2 107.6(4) . . ?
F3 C1 F2 107.0(4) . . ?
F1 C1 C2 111.5(3) . . ?
F3 C1 C2 110.8(4) . . ?
F2 C1 C2 112.4(4) . . ?
O1 C2 C3 128.7(4) . . ?
O1 C2 C1 111.8(4) . . ?
C3 C2 C1 119.5(4) . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
O2 C4 C3 127.7(4) . . ?
O2 C4 C5 112.8(4) . . ?
C3 C4 C5 119.5(4) . . ?
F6 C5 F4 107.2(4) . . ?
F6 C5 F5 108.4(4) . . ?
F4 C5 F5 107.8(4) . . ?
F6 C5 C4 112.7(4) . . ?
F4 C5 C4 111.1(4) . . ?
F5 C5 C4 109.5(4) . . ?
F7 C6 F8 107.5(5) . . ?
F7 C6 F9 110.2(5) . . ?
F8 C6 F9 104.2(4) . . ?
F7 C6 C7 111.2(4) . . ?
F8 C6 C7 110.8(4) . . ?
F9 C6 C7 112.7(5) . . ?
O4 C7 C8 130.2(4) . . ?
O4 C7 C6 110.8(4) . . ?
C8 C7 C6 119.0(4) . . ?
C7 C8 C9 123.7(4) . . ?
C7 C8 H8 118.2 . . ?
C9 C8 H8 118.2 . . ?
O3 C9 C8 128.6(4) . . ?
O3 C9 C10 115.4(4) . . ?
C8 C9 C10 115.9(4) . . ?
F11 C10 F12 109.3(4) . . ?
F11 C10 F10 106.5(4) . . ?
F12 C10 F10 106.4(4) . . ?
F11 C10 C9 112.0(4) . . ?
F12 C10 C9 110.3(4) . . ?
F10 C10 C9 112.1(4) . . ?
N1 C11 C15 122.7(4) . . ?
N1 C11 H11 118.7 . . ?
C15 C11 H11 118.7 . . ?
N1 C12 C13 123.6(4) . . ?
N1 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?
C12 C13 C14 117.7(4) . . ?
C12 C13 C16 122.3(4) . . ?
C14 C13 C16 120.0(4) . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C11 C15 C14 119.1(4) . . ?
C11 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
O5 C16 C13 105.9(3) . . ?
O5 C16 H16A 110.6 . . ?
C13 C16 H16A 110.6 . . ?
O5 C16 H16B 110.6 . . ?
C13 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
O5 C17 C22 125.2(4) . . ?
O5 C17 C18 114.3(4) . . ?
C22 C17 C18 120.6(4) . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 118.8(4) . . ?
C21 C20 C23 119.6(4) . . ?
C19 C20 C23 121.5(4) . . ?
C22 C21 C20 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C17 C22 C21 119.6(4) . . ?
C17 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
N3 C23 N2 106.8(3) . . ?
N3 C23 C20 126.8(4) . . ?
N2 C23 C20 126.4(4) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24 C25 N2 106.4(3) . . ?
C24 C25 C26 111.1(4) . . ?
N2 C25 C26 108.6(4) . . ?
C24 C25 C29 113.8(4) . . ?
N2 C25 C29 100.1(3) . . ?
C26 C25 C29 115.8(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 H27A 109.5 . . ?
C29 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C29 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C28 109.7(4) . . ?
N3 C29 C27 106.0(4) . . ?
C28 C29 C27 110.6(4) . . ?
N3 C29 C25 100.6(3) . . ?
C28 C29 C25 114.8(4) . . ?
C27 C29 C25 114.2(4) . . ?
F15 C30 F14 107.9(4) . . ?
F15 C30 F13 106.9(3) . . ?
F14 C30 F13 106.7(3) . . ?
F15 C30 C31 111.4(3) . . ?
F14 C30 C31 111.8(3) . . ?
F13 C30 C31 111.9(3) . . ?
O9 C31 C32 129.4(4) . . ?
O9 C31 C30 116.4(4) . . ?
C32 C31 C30 114.2(4) . . ?
C33 C32 C31 123.2(4) . . ?
C33 C32 H32 118.4 . . ?
C31 C32 H32 118.4 . . ?
O8 C33 C32 130.1(4) . . ?
O8 C33 C34 112.0(4) . . ?
C32 C33 C34 118.0(4) . . ?
F16 C34 F18 108.5(4) . . ?
F16 C34 F17 106.3(4) . . ?
F18 C34 F17 106.1(4) . . ?
F16 C34 C33 113.4(4) . . ?
F18 C34 C33 112.2(4) . . ?
F17 C34 C33 110.0(4) . . ?
F20 C35 F21 107.9(5) . . ?
F20 C35 F19 108.4(5) . . ?
F21 C35 F19 105.6(4) . . ?
F20 C35 C36 113.0(4) . . ?
F21 C35 C36 111.8(4) . . ?
F19 C35 C36 109.8(5) . . ?
O10 C36 C37 127.9(4) . . ?
O10 C36 C35 113.8(4) . . ?
C37 C36 C35 118.2(4) . . ?
C38 C37 C36 121.7(5) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
O11 C38 C37 129.0(4) . . ?
O11 C38 C39 113.9(4) . . ?
C37 C38 C39 117.0(4) . . ?
F24 C39 F23 108.7(4) . . ?
F24 C39 F22 106.9(5) . . ?
F23 C39 F22 105.8(4) . . ?
F24 C39 C38 113.7(4) . . ?
F23 C39 C38 110.9(4) . . ?
F22 C39 C38 110.5(4) . . ?

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
O2 Cu1 O1 C2 11.2(3) . . . . ?
O4 Cu1 O1 C2 -164.3(3) . . . . ?
N1 Cu1 O1 C2 -78.8(7) . . . . ?
O3 Cu1 O1 C2 107.1(3) . . . . ?
O4 Cu1 O2 C4 48.7(15) . . . . ?
O1 Cu1 O2 C4 -11.3(4) . . . . ?
N1 Cu1 O2 C4 154.7(4) . . . . ?
O3 Cu1 O2 C4 -106.1(3) . . . . ?
O2 Cu1 O3 C9 -174.1(3) . . . . ?
O4 Cu1 O3 C9 8.2(3) . . . . ?
O1 Cu1 O3 C9 94.7(3) . . . . ?
N1 Cu1 O3 C9 -83.9(3) . . . . ?
O2 Cu1 O4 C7 -164.1(12) . . . . ?
O1 Cu1 O4 C7 -104.0(3) . . . . ?
N1 Cu1 O4 C7 90.0(3) . . . . ?
O3 Cu1 O4 C7 -9.2(3) . . . . ?
O8 Cu2 O7 N3 -15.5(3) . . . . ?
O11 Cu2 O7 N3 150.8(3) . . . . ?
O10 Cu2 O7 N3 95.9(9) . . . . ?
O9 Cu2 O7 N3 -106.5(3) . . . . ?
O11 Cu2 O8 C33 176.4(4) . . . . ?
O7 Cu2 O8 C33 -111.9(3) . . . . ?
O10 Cu2 O8 C33 76.3(3) . . . . ?
O9 Cu2 O8 C33 -9.8(3) . . . . ?
O8 Cu2 O9 C31 10.6(3) . . . . ?
O11 Cu2 O9 C31 -171.0(3) . . . . ?
O7 Cu2 O9 C31 103.7(3) . . . . ?
O10 Cu2 O9 C31 -79.7(3) . . . . ?
O8 Cu2 O10 C36 173.5(4) . . . . ?
O11 Cu2 O10 C36 7.5(4) . . . . ?
O7 Cu2 O10 C36 61.9(10) . . . . ?
O9 Cu2 O10 C36 -96.2(4) . . . . ?
O8 Cu2 O11 C38 -107.8(6) . . . . ?
O7 Cu2 O11 C38 179.2(3) . . . . ?
O10 Cu2 O11 C38 -8.0(3) . . . . ?
O9 Cu2 O11 C38 78.6(3) . . . . ?
O2 Cu1 N1 C11 -149.2(3) . . . . ?
O4 Cu1 N1 C11 25.8(3) . . . . ?
O1 Cu1 N1 C11 -59.0(7) . . . . ?
O3 Cu1 N1 C11 115.0(3) . . . . ?
O2 Cu1 N1 C12 24.5(3) . . . . ?
O4 Cu1 N1 C12 -160.5(3) . . . . ?
O1 Cu1 N1 C12 114.7(6) . . . . ?
O3 Cu1 N1 C12 -71.3(3) . . . . ?
Cu2 O7 N3 C23 88.3(4) . . . . ?
Cu2 O7 N3 C29 -99.4(4) . . . . ?
Cu1 O1 C2 C3 -6.7(6) . . . . ?
Cu1 O1 C2 C1 174.0(3) . . . . ?
F1 C1 C2 O1 -49.7(5) . . . . ?
F3 C1 C2 O1 69.8(5) . . . . ?
F2 C1 C2 O1 -170.5(4) . . . . ?
F1 C1 C2 C3 131.0(4) . . . . ?
F3 C1 C2 C3 -109.5(4) . . . . ?
F2 C1 C2 C3 10.1(6) . . . . ?
O1 C2 C3 C4 -2.4(7) . . . . ?
C1 C2 C3 C4 176.8(4) . . . . ?
Cu1 O2 C4 C3 6.7(6) . . . . ?
Cu1 O2 C4 C5 -175.0(3) . . . . ?
C2 C3 C4 O2 2.5(7) . . . . ?
C2 C3 C4 C5 -175.6(4) . . . . ?
O2 C4 C5 F6 165.9(4) . . . . ?
C3 C4 C5 F6 -15.7(6) . . . . ?
O2 C4 C5 F4 45.6(5) . . . . ?
C3 C4 C5 F4 -136.0(4) . . . . ?
O2 C4 C5 F5 -73.3(5) . . . . ?
C3 C4 C5 F5 105.1(5) . . . . ?
Cu1 O4 C7 C8 7.9(7) . . . . ?
Cu1 O4 C7 C6 -171.9(3) . . . . ?
F7 C6 C7 O4 -64.4(5) . . . . ?
F8 C6 C7 O4 55.1(6) . . . . ?
F9 C6 C7 O4 171.4(4) . . . . ?
F7 C6 C7 C8 115.8(5) . . . . ?
F8 C6 C7 C8 -124.7(5) . . . . ?
F9 C6 C7 C8 -8.5(7) . . . . ?
O4 C7 C8 C9 -1.2(8) . . . . ?
C6 C7 C8 C9 178.6(4) . . . . ?
Cu1 O3 C9 C8 -5.6(6) . . . . ?
Cu1 O3 C9 C10 170.7(3) . . . . ?
C7 C8 C9 O3 0.6(8) . . . . ?
C7 C8 C9 C10 -175.7(4) . . . . ?
O3 C9 C10 F11 26.2(6) . . . . ?
C8 C9 C10 F11 -157.1(4) . . . . ?
O3 C9 C10 F12 -95.8(5) . . . . ?
C8 C9 C10 F12 81.0(5) . . . . ?
O3 C9 C10 F10 145.9(4) . . . . ?
C8 C9 C10 F10 -37.3(6) . . . . ?
C12 N1 C11 C15 1.3(6) . . . . ?
Cu1 N1 C11 C15 175.4(3) . . . . ?
C11 N1 C12 C13 -1.0(6) . . . . ?
Cu1 N1 C12 C13 -174.8(3) . . . . ?
N1 C12 C13 C14 0.7(6) . . . . ?
N1 C12 C13 C16 179.4(4) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
C16 C13 C14 C15 -179.4(4) . . . . ?
N1 C11 C15 C14 -1.3(7) . . . . ?
C13 C14 C15 C11 0.9(6) . . . . ?
C17 O5 C16 C13 -155.2(4) . . . . ?
C12 C13 C16 O5 -135.2(4) . . . . ?
C14 C13 C16 O5 43.5(5) . . . . ?
C16 O5 C17 C22 -17.3(6) . . . . ?
C16 O5 C17 C18 163.3(4) . . . . ?
O5 C17 C18 C19 -179.7(4) . . . . ?
C22 C17 C18 C19 0.9(6) . . . . ?
C17 C18 C19 C20 0.2(7) . . . . ?
C18 C19 C20 C21 -1.3(6) . . . . ?
C18 C19 C20 C23 -179.2(4) . . . . ?
C19 C20 C21 C22 1.3(6) . . . . ?
C23 C20 C21 C22 179.2(4) . . . . ?
O5 C17 C22 C21 179.8(4) . . . . ?
C18 C17 C22 C21 -0.9(6) . . . . ?
C20 C21 C22 C17 -0.2(6) . . . . ?
O7 N3 C23 N2 -177.0(3) . . . . ?
C29 N3 C23 N2 10.3(5) . . . . ?
O7 N3 C23 C20 4.5(7) . . . . ?
C29 N3 C23 C20 -168.2(4) . . . . ?
O6 N2 C23 N3 -178.8(4) . . . . ?
C25 N2 C23 N3 6.8(5) . . . . ?
O6 N2 C23 C20 -0.3(7) . . . . ?
C25 N2 C23 C20 -174.7(4) . . . . ?
C21 C20 C23 N3 23.7(6) . . . . ?
C19 C20 C23 N3 -158.4(4) . . . . ?
C21 C20 C23 N2 -154.5(4) . . . . ?
C19 C20 C23 N2 23.4(6) . . . . ?
O6 N2 C25 C24 -75.7(5) . . . . ?
C23 N2 C25 C24 99.1(4) . . . . ?
O6 N2 C25 C26 44.0(5) . . . . ?
C23 N2 C25 C26 -141.3(4) . . . . ?
O6 N2 C25 C29 165.7(4) . . . . ?
C23 N2 C25 C29 -19.5(4) . . . . ?
O7 N3 C29 C28 43.5(5) . . . . ?
C23 N3 C29 C28 -143.4(4) . . . . ?
O7 N3 C29 C27 -75.9(5) . . . . ?
C23 N3 C29 C27 97.2(4) . . . . ?
O7 N3 C29 C25 164.9(3) . . . . ?
C23 N3 C29 C25 -22.0(5) . . . . ?
C24 C25 C29 N3 -90.6(4) . . . . ?
N2 C25 C29 N3 22.4(4) . . . . ?
C26 C25 C29 N3 138.9(4) . . . . ?
C24 C25 C29 C28 27.0(5) . . . . ?
N2 C25 C29 C28 140.1(4) . . . . ?
C26 C25 C29 C28 -103.5(5) . . . . ?
C24 C25 C29 C27 156.3(4) . . . . ?
N2 C25 C29 C27 -90.7(4) . . . . ?
C26 C25 C29 C27 25.8(5) . . . . ?
Cu2 O9 C31 C32 -7.3(6) . . . . ?
Cu2 O9 C31 C30 170.0(2) . . . . ?
F15 C30 C31 O9 -106.2(4) . . . . ?
F14 C30 C31 O9 14.5(5) . . . . ?
F13 C30 C31 O9 134.2(4) . . . . ?
F15 C30 C31 C32 71.4(5) . . . . ?
F14 C30 C31 C32 -167.8(4) . . . . ?
F13 C30 C31 C32 -48.2(5) . . . . ?
O9 C31 C32 C33 -0.8(7) . . . . ?
C30 C31 C32 C33 -178.2(4) . . . . ?
Cu2 O8 C33 C32 5.6(7) . . . . ?
Cu2 O8 C33 C34 -176.0(3) . . . . ?
C31 C32 C33 O8 2.7(7) . . . . ?
C31 C32 C33 C34 -175.6(4) . . . . ?
O8 C33 C34 F16 166.7(4) . . . . ?
C32 C33 C34 F16 -14.7(6) . . . . ?
O8 C33 C34 F18 43.4(5) . . . . ?
C32 C33 C34 F18 -138.0(4) . . . . ?
O8 C33 C34 F17 -74.4(5) . . . . ?
C32 C33 C34 F17 104.2(5) . . . . ?
Cu2 O10 C36 C37 -2.9(7) . . . . ?
Cu2 O10 C36 C35 178.6(3) . . . . ?
F20 C35 C36 O10 -176.5(6) . . . . ?
F21 C35 C36 O10 -54.5(6) . . . . ?
F19 C35 C36 O10 62.4(6) . . . . ?
F20 C35 C36 C37 4.8(8) . . . . ?
F21 C35 C36 C37 126.8(5) . . . . ?
F19 C35 C36 C37 -116.3(5) . . . . ?
O10 C36 C37 C38 -4.4(8) . . . . ?
C35 C36 C37 C38 174.1(5) . . . . ?
Cu2 O11 C38 C37 3.9(7) . . . . ?
Cu2 O11 C38 C39 -178.4(3) . . . . ?
C36 C37 C38 O11 3.9(8) . . . . ?
C36 C37 C38 C39 -173.7(4) . . . . ?
O11 C38 C39 F24 10.9(6) . . . . ?
C37 C38 C39 F24 -171.1(5) . . . . ?
O11 C38 C39 F23 -111.9(4) . . . . ?
C37 C38 C39 F23 66.1(6) . . . . ?
O11 C38 C39 F22 131.1(5) . . . . ?
C37 C38 C39 F22 -50.9(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.017
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.100
